Name: M000000_A097001-101-xxx_NA_101802,98_PRED_MDN35_FAME_Unknown#bth-pae-001
Synon: MST N: Unknown#bth-pae-001
Synon: RI: 101802,98
Synon: RI MDN35 FAME: PRED
Synon: MST: A097001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A097001-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aea8340f-e606-48c2-8371-dcf3d7d18a77.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 16
Num Peaks: 50
 70 10; 76 35; 77 1000; 78 110; 79 42; 
 80 4; 81 7; 86 6; 87 5; 88 21; 
 90 42; 91 40; 97 15; 100 31; 103 213; 
 104 27; 105 10; 107 48; 108 6; 110 41; 
 112 14; 118 39; 120 79; 121 8; 122 4; 
 130 33; 134 589; 135 55; 136 25; 137 3; 
 138 2; 140 83; 141 4; 143 104; 144 8; 
 160 4; 184 610; 185 58; 186 24; 187 2; 
 198 7; 199 3; 214 294; 215 33; 216 12; 
 217 1; 228 3; 229 109; 230 12; 231 5; 

Name: M000880_A098001-101-xxx_NA_124631,98_PRED_MDN35_FAME_Glycine, N,N-dimethyl- (1TMS)
Synon: MST N: Glycine, N,N-dimethyl- (1TMS)
Synon: RI: 124631,98
Synon: RI MDN35 FAME: PRED
Synon: MST: A098001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A098001-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000880_NA_correct
Synon: METB N: (dimethylamino)acetic acid
Synon: METB N: (Dimethylamino)acetic acid
Synon: METB N: 1,5-Dihydroxynaphthalene
Synon: METB N: Dimethylglycine
Synon: METB N: Glycine, N,N-dimethyl-
Synon: METB N: N,N-dimethylglycine
Synon: METB N: N,N-Dimethylglycine
Synon: METB N: N,N-Dimethylglycine hydrochloride
Synon: METB CAS: 1118-68-9
Synon: METB KEGG: C01026
Synon: METB InChI: InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
Synon: METB InChIKey: FFDGPVCHZBVARC-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f8adb36f-eeba-4d1d-a589-c6ebff81f8ea.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C7H17NO2Si
MW: 175,301
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 17
Num Peaks: 64
 70 81; 71 109; 72 255; 76 122; 77 264; 
 78 50; 79 93; 80 87; 81 3; 82 2; 
 83 2; 84 155; 85 25; 86 96; 87 10; 
 88 56; 89 34; 90 3; 91 2; 92 4; 
 93 12; 95 0; 96 0; 98 0; 99 3; 
 100 34; 101 110; 102 182; 103 291; 104 30; 
 105 3; 107 4; 108 0; 110 0; 113 0; 
 114 37; 115 14; 116 129; 117 179; 118 15; 
 120 0; 126 1; 127 3; 128 4; 129 2; 
 130 254; 131 18; 132 148; 133 7; 134 8; 
 144 9; 145 0; 146 31; 158 0; 160 1000; 
 161 106; 162 31; 163 0; 174 9; 175 657; 
 176 72; 177 18; 178 0; 552 0; 

Name: M001213_A098002-101-xxx_NA_125475,63_PRED_MDN35_FAME_Propane-1,2-diol (2TMS)
Synon: MST N: Propane-1,2-diol (2TMS)
Synon: RI: 125475,63
Synon: RI MDN35 FAME: PRED
Synon: MST: A098002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A098002-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001213_DL-_correct
Synon: METB N: 1,2-Dihydroxypropan
Synon: METB N: 1,2-Propanediol
Synon: METB N: propane-1,2-diol
Synon: METB N: Propane-1,2-diol
Synon: METB N: Propane-1.2-diol
Synon: METB N: Propylene glycol
Synon: METB N: Sirlene
Synon: METB KEGG: C00583
Synon: METB InChI: InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
Synon: METB InChIKey: DNIAPMSPPWPWGF-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/47a8343a-d0f4-46ec-b275-ab24c12097f2.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C9H24O2Si2
MW: 220,457
CAS#: 17887-27-3
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 18
Num Peaks: 173
 70 6; 71 11; 72 27; 76 11; 77 11; 
 78 1; 79 5; 80 1; 81 95; 82 7; 
 83 1; 84 1; 85 10; 86 2; 87 15; 
 88 7; 89 11; 90 2; 91 1; 92 0; 
 93 0; 94 2; 95 12; 96 1; 97 1; 
 98 1; 99 5; 100 1; 101 31; 102 8; 
 103 26; 104 4; 105 10; 106 3; 107 1; 
 108 0; 109 0; 110 0; 111 0; 112 0; 
 113 3; 114 1; 115 31; 116 21; 117 1000; 
 118 121; 119 50; 120 6; 121 9; 122 1; 
 123 0; 124 0; 125 0; 126 0; 127 0; 
 128 0; 129 3; 130 3; 131 48; 132 7; 
 133 69; 134 9; 135 5; 136 1; 137 0; 
 138 0; 139 0; 140 0; 141 0; 142 0; 
 143 0; 144 0; 145 1; 146 0; 150 6; 
 151 2; 152 0; 153 0; 154 0; 155 0; 
 157 0; 158 0; 159 0; 160 0; 161 1; 
 162 0; 163 0; 164 0; 165 0; 167 0; 
 169 0; 170 0; 171 0; 172 0; 173 0; 
 174 0; 176 1; 177 0; 178 0; 179 0; 
 180 0; 181 0; 182 0; 183 0; 184 0; 
 185 0; 186 0; 187 0; 188 0; 189 2; 
 190 0; 191 0; 192 0; 194 0; 195 0; 
 196 0; 197 0; 199 0; 203 0; 204 0; 
 205 28; 206 5; 207 3; 208 0; 209 0; 
 210 0; 217 0; 218 0; 219 1; 220 0; 
 221 0; 222 0; 232 0; 236 0; 237 0; 
 245 0; 247 0; 248 0; 270 0; 289 0; 
 323 0; 333 0; 339 0; 356 0; 376 0; 
 379 0; 415 0; 421 0; 423 0; 442 0; 
 444 0; 457 0; 464 0; 466 0; 474 0; 
 476 0; 479 0; 482 0; 486 0; 491 0; 
 498 0; 507 0; 518 0; 529 0; 539 0; 
 551 0; 557 0; 562 0; 564 0; 565 0; 
 573 0; 577 0; 587 0; 

Name: M000000_A098003-101-xxx_NA_113311,96_PRED_MDN35_FAME_Boric-acid_3TMS
Synon: MST N: Boric-acid_3TMS
Synon: RI: 113311,96
Synon: RI MDN35 FAME: PRED
Synon: MST: A098003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A098003-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e2b4bb4a-ef6a-4fca-ad6d-655de1cff81e.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 19
Num Peaks: 96
 70 12; 71 32; 77 106; 78 25; 79 17; 
 80 3; 81 3; 83 5; 85 15; 86 2; 
 87 37; 88 7; 89 25; 90 2; 91 7; 
 92 3; 93 2; 95 7; 96 3; 97 2; 
 98 2; 101 148; 103 122; 104 15; 105 34; 
 106 5; 107 5; 108 5; 109 2; 110 2; 
 113 8; 115 122; 116 10; 117 57; 119 65; 
 120 12; 121 10; 122 2; 123 3; 126 3; 
 127 20; 128 3; 129 3; 131 79; 133 750; 
 134 86; 135 62; 136 8; 137 3; 143 3; 
 144 7; 145 29; 146 2; 151 136; 152 15; 
 153 10; 159 42; 161 22; 163 20; 164 2; 
 165 2; 171 2; 175 500; 176 57; 177 44; 
 178 5; 179 2; 189 101; 191 119; 192 32; 
 193 89; 194 12; 195 5; 203 2; 205 122; 
 206 20; 207 45; 208 7; 209 3; 219 2; 
 221 1000; 222 191; 223 124; 224 13; 225 5; 
 231 2; 232 2; 233 2; 247 10; 248 2; 
 262 30; 263 290; 264 60; 265 34; 266 5; 
 267 2; 

Name: M000000_A098004-101-xxx_NA_110582,38_PRED_MDN35_FAME_Unknown#bth-pae-006
Synon: MST N: Unknown#bth-pae-006
Synon: RI: 110582,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A098004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A098004-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f2a2b891-bd11-4cb4-8a4a-14ec426fa8c8.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 20
Num Peaks: 28
 80 85; 87 54; 88 20; 91 28; 96 25; 
 99 21; 103 79; 105 101; 117 122; 119 725; 
 120 77; 121 61; 128 20; 131 63; 133 103; 
 134 24; 145 46; 159 10; 161 120; 162 22; 
 163 19; 175 1000; 176 152; 177 88; 178 9; 
 189 64; 190 18; 247 3; 

Name: M000412_A100001-101-xxx_NA_183834,62_TRUE_MDN35_FAME_Glyoxylic acid (1MEOX) (1TMS)
Synon: MST N: Glyoxylic acid (1MEOX) (1TMS)
Synon: RI: 183834,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A100001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A100001-101-xxx_
Synon: MST SEL MASS: 160|116|89|100|144
Synon: METB: M000412_no_preferred
Synon: METB N: alpha-ketoacetic acid
Synon: METB N: formylformic acid
Synon: METB N: Glyoxalate
Synon: METB N: Glyoxalsaeure
Synon: METB N: Glyoxylate
Synon: METB N: glyoxylic acid
Synon: METB N: Glyoxylic acid
Synon: METB N: Glyoxylsaeure
Synon: METB N: oxalaldehydic acid
Synon: METB N: oxoacetic acid
Synon: METB N: oxoethanoic acid
Synon: METB CAS: 298-12-4
Synon: METB KEGG: C00048
Synon: METB InChI: InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)
Synon: METB InChIKey: HHLFWLYXYJOTON-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/60565248-bf50-49fb-b739-3920cf0162da.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C6H13NO3Si
MW: 175,258
CAS#: 55493-91-9
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 21
Num Peaks: 26
 85 201; 86 55; 87 10; 88 4; 89 315; 
 90 29; 91 22; 92 1; 99 2; 100 64; 
 101 27; 102 9; 103 4; 116 137; 117 51; 
 118 10; 128 1; 129 5; 132 2; 144 30; 
 145 13; 146 1; 160 1000; 161 100; 162 38; 
 163 2; 

Name: M000293_A100002-101-xxx_NA_99920,4_PRED_MDN35_FAME_Hydrogen sulfide (2TMS)
Synon: MST N: Hydrogen sulfide (2TMS)
Synon: RI: 99920,4
Synon: RI MDN35 FAME: PRED
Synon: MST: A100002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A100002-101-xxx_
Synon: MST SEL MASS: 163|178|90|131|75
Synon: METB: M000293_no_preferred
Synon: METB N: [SH2]
Synon: METB N: acide sulfhydrique
Synon: METB N: dihydridosulfur
Synon: METB N: dihydrogen monosulfide
Synon: METB N: dihydrogen sulfide
Synon: METB N: dihydrogen(sulfide)
Synon: METB N: H2S
Synon: METB N: hydrogen monosulfide
Synon: METB N: hydrogen sulfide
Synon: METB N: Hydrogen sulfide
Synon: METB N: hydrogen sulphide
Synon: METB N: hydrogene sulfure
Synon: METB N: Hydrogen-sulfide
Synon: METB N: HYDROSULFURIC ACID
Synon: METB N: Schwefelwasserstoff
Synon: METB N: sulfane
Synon: METB N: sulfure d'hydrogene
Synon: METB CAS: 7783-06-4
Synon: METB KEGG: C00087
Synon: METB InChI: InChI=1S/H2S/h1H2
Synon: METB InChIKey: RWSOTUBLDIXVET-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Thiol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2a81873c-6b8b-486d-8b8a-a330a4a03146.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C6H18SSi2
MW: 178,444
CAS#: 3385-94-2
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 22
Num Peaks: 37
 70 6; 71 14; 77 85; 78 15; 79 64; 
 80 4; 83 2; 85 9; 88 3; 89 8; 
 90 15; 91 9; 97 2; 104 2; 105 3; 
 106 2; 107 3; 113 6; 117 6; 119 5; 
 120 2; 121 1; 131 17; 132 5; 133 14; 
 134 5; 163 1000; 164 159; 165 118; 166 16; 
 167 5; 168 1; 178 163; 179 28; 180 20; 
 181 3; 182 1; 

Name: M000515_A100003-101-xxx_NA_135215,56_PRED_MDN35_FAME_Decane, n-
Synon: MST N: Decane, n-
Synon: RI: 135215,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A100003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A100003-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|142
Synon: METB: M000515_n-_preferred
Synon: METB N: CH3-[CH2]8-CH3
Synon: METB N: decane
Synon: METB N: Decane
Synon: METB N: Decane, n-
Synon: METB N: Dekan
Synon: METB N: n-Decan
Synon: METB N: n-decane
Synon: METB N: n-Decane
Synon: METB N: n-Dekan
Synon: METB CAS: 124-18-5
Synon: METB InChI: InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3
Synon: METB InChIKey: DIOQZVSQGTUSAI-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dbf497d1-4529-4457-841e-9d33cdf22b1c.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C10H22
MW: 142,282
CAS#: 124-18-5
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 23
Num Peaks: 17
 70 372; 71 1000; 72 53; 82 10; 83 36; 
 84 239; 85 625; 86 38; 97 6; 98 123; 
 99 153; 100 11; 112 44; 113 79; 114 6; 
 142 109; 143 11; 

Name: M000027_A100004-101-xxx_NA_139670,61_PRED_MDN35_FAME_Alanine, beta- (1TMS)
Synon: MST N: Alanine, beta- (1TMS)
Synon: RI: 139670,61
Synon: RI MDN35 FAME: PRED
Synon: MST: A100004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A100004-101-xxx_
Synon: MST SEL MASS: 117|75|161|146|102
Synon: METB: M000027_L-_preferred
Synon: METB N: 3-Aminopropanoate
Synon: METB N: 3-aminopropanoic acid
Synon: METB N: 3-Aminopropionic acid
Synon: METB N: Alanine, beta-
Synon: METB N: b-alanine,N,O-TBS
Synon: METB N: beta-alanine
Synon: METB N: beta-Alanine
Synon: METB N: beta-aminopropionic acid
Synon: METB N: H-beta-Ala-OH
Synon: METB N: omega-aminopropionic acid
Synon: METB CAS: 107-95-9
Synon: METB KEGG: C00099
Synon: METB MAPMAN: beta-Alanine
Synon: METB InChI: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
Synon: METB InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c463d325-c7b1-4a1d-b1dc-976b34b9f35d.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C6H15NO2Si
MW: 161,274
CAS#: 5269-40-9
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 24
Num Peaks: 57
 70 67; 71 15; 72 74; 76 113; 77 65; 
 78 4; 79 10; 84 2; 85 12; 86 6; 
 87 5; 88 18; 89 9; 90 4; 91 2; 
 92 1; 93 2; 94 0; 99 5; 100 9; 
 101 37; 102 24; 103 6; 104 7; 110 0; 
 115 1; 116 26; 117 1000; 118 116; 119 42; 
 120 3; 121 0; 128 3; 129 37; 130 5; 
 131 3; 132 17; 133 7; 134 1; 143 0; 
 144 6; 145 8; 146 35; 150 0; 161 24; 
 162 3; 163 1; 181 0; 218 0; 242 0; 
 245 0; 311 0; 320 0; 370 0; 414 0; 
 532 0; 585 0; 

Name: M000836_A100005-101-xxx_NA_96505,18_PRED_MDN35_FAME_Carbodiimide (2TMS)
Synon: MST N: Carbodiimide (2TMS)
Synon: RI: 96505,18
Synon: RI MDN35 FAME: PRED
Synon: MST: A100005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A100005-101-xxx_
Synon: MST SEL MASS: 171|186|155|141|100
Synon: METB: M000836_no_preferred
Synon: METB N: Carbodiimide
Synon: METB N: Cyanamide
Synon: METB N: Methanediylidenediamine
Synon: METB CAS: 420-04-2
Synon: METB KEGG: C01566
Synon: METB InChI: InChI=1S/CH2N2/c2-1-3/h2-3H
Synon: METB InChIKey: VPKDCDLSJZCGKE-UHFFFAOYSA-N
Synon: METB CLASS: Imide
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/23ea8fef-5292-43be-9987-0cf3182afcba.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C7H18N2Si2
MW: 186,402
CAS#: 1000-70-0
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 25
Num Peaks: 20
 71 13; 78 86; 81 9; 111 9; 114 4; 
 130 13; 139 3; 141 15; 144 5; 155 25; 
 157 13; 159 4; 160 4; 171 1000; 172 162; 
 173 65; 174 7; 186 57; 187 11; 188 4; 

Name: M000000_A100007-101-xxx_NA_135865,03_PRED_MDN35_FAME_Propargyl Alcohol (1TMS)
Synon: MST N: Propargyl Alcohol (1TMS)
Synon: RI: 135865,03
Synon: RI MDN35 FAME: PRED
Synon: MST: A100007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A100007-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ea5e4ce7-a8a1-4ca6-bba8-7108f331c35a.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C6H12OSi
MW: 128,245
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 26
Num Peaks: 26
 70 13; 72 11; 76 0; 79 1; 83 146; 
 84 56; 85 21; 87 1; 92 1; 98 10; 
 99 8; 113 1000; 114 93; 115 36; 118 0; 
 126 0; 128 143; 129 4; 136 0; 156 0; 
 170 1; 175 1; 202 0; 401 0; 545 0; 
 559 0; 

Name: M000000_A100008-101-xxx_NA_127342,24_PRED_MDN35_FAME_Cyclohexanol_1TMS
Synon: MST N: Cyclohexanol_1TMS
Synon: RI: 127342,24
Synon: RI MDN35 FAME: PRED
Synon: MST: A100008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A100008-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a57a644c-2c79-4a43-9352-2e840fe124ac.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 27
Num Peaks: 49
 70 8; 71 14; 76 97; 77 76; 78 15; 
 79 55; 80 24; 81 47; 82 69; 83 8; 
 84 1; 85 14; 86 1; 87 8; 88 1; 
 89 6; 91 6; 97 3; 98 3; 99 21; 
 101 104; 102 12; 103 8; 111 6; 113 26; 
 114 4; 115 24; 116 25; 117 3; 127 14; 
 129 1000; 130 116; 131 39; 132 1; 141 3; 
 143 97; 144 11; 145 3; 155 7; 157 921; 
 158 120; 159 39; 160 3; 169 1; 170 1; 
 171 8; 172 169; 173 22; 174 6; 

Name: M000240_A101001-101-xxx_NA_150876,39_PRED_MDN35_FAME_Cyclopropanecarboxylic acid, 1-amino- (1TMS)
Synon: MST N: Cyclopropanecarboxylic acid, 1-amino- (1TMS)
Synon: RI: 150876,39
Synon: RI MDN35 FAME: PRED
Synon: MST: A101001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A101001-101-xxx_
Synon: MST SEL MASS: 158|173|130
Synon: METB: M000240_no_correct
Synon: METB N: 1-aminocyclopropane-1-carboxylic acid
Synon: METB N: 1-Aminocyclopropane-1-carboxylic acid
Synon: METB N: 1-aminocyclopropanecarboxylic acid
Synon: METB N: 1-Aminocyclopropanecarboxylic acid
Synon: METB N: 1-Aminocyclopropanecarboxylic acid hydrochloride
Synon: METB N: ACPC
Synon: METB N: Cyclopropanecarboxylic acid, 1-amino-
Synon: METB CAS: 22059-21-8
Synon: METB KEGG: C01234
Synon: METB MAPMAN: 1-Aminocyclopropanecarboxylate
Synon: METB InChI: InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
Synon: METB InChIKey: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/045fee10-8b49-47e9-bd0d-d44a412b0de5.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C7H15NO2Si
MW: 173,285
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 28
Num Peaks: 85
 70 28; 71 18; 72 38; 76 114; 77 89; 
 78 6; 79 6; 80 1; 81 0; 82 2; 
 83 1000; 84 80; 85 19; 86 28; 87 12; 
 88 6; 89 5; 90 2; 91 10; 92 1; 
 93 1; 94 1; 95 1; 96 3; 97 7; 
 98 16; 99 10; 100 34; 101 9; 102 12; 
 103 20; 104 6; 105 1; 109 0; 110 4; 
 111 7; 112 55; 113 47; 114 48; 115 12; 
 116 10; 117 6; 118 3; 119 1; 120 0; 
 121 0; 122 0; 123 0; 125 0; 126 3; 
 127 4; 128 28; 129 6; 130 294; 131 41; 
 132 14; 133 1; 134 0; 135 0; 137 0; 
 138 0; 140 5; 141 2; 142 4; 143 1; 
 144 10; 145 2; 146 1; 155 0; 156 4; 
 157 18; 158 61; 159 8; 160 3; 161 0; 
 166 0; 172 2; 173 57; 174 8; 175 3; 
 184 0; 208 0; 464 0; 516 0; 592 0; 

Name: M000000_A101002-101-xxx_NA_139019,38_PRED_MDN35_FAME_Unknown#bth-pae-007
Synon: MST N: Unknown#bth-pae-007
Synon: RI: 139019,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A101002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A101002-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cd44936c-3fd3-4c2d-ba94-bc44b2a4fe66.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 29
Num Peaks: 36
 71 50; 72 164; 76 91; 89 1000; 90 86; 
 91 82; 93 836; 95 295; 96 27; 97 27; 
 100 50; 104 859; 105 82; 107 14; 111 14; 
 117 100; 119 545; 120 45; 121 23; 129 45; 
 137 64; 138 9; 142 14; 145 50; 150 23; 
 152 14; 165 355; 166 27; 167 132; 169 14; 
 174 18; 175 14; 211 9; 229 5; 248 9; 
 325 9; 

Name: M000228_A102001-101-xxx_NA_156269,72_PRED_MDN35_FAME_Butanoic acid, 2-amino- (1TMS)
Synon: MST N: Butanoic acid, 2-amino- (1TMS)
Synon: RI: 156269,72
Synon: RI MDN35 FAME: PRED
Synon: MST: A102001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A102001-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000228_DL-_correct
Synon: METB N: 2-aminobutanoic acid
Synon: METB N: 2-aminobutyric acid
Synon: METB N: 2-Aminobutyric acid
Synon: METB N: 2-amino-n-butyric acid
Synon: METB N: AABA
Synon: METB N: alpha-aminobutyric acid
Synon: METB N: alpha-amino-n-butyric acid
Synon: METB N: Butanoic acid, 2-amino-
Synon: METB N: Butyric acid, 2-amino-
Synon: METB N: butyrine
Synon: METB N: DL-2-Aminobutyric acid
Synon: METB CAS: 2835-81-6
Synon: METB KEGG: C01234
Synon: METB MAPMAN: 2-Aminobutyrate
Synon: METB InChI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
Synon: METB InChIKey: QWCKQJZIFLGMSD-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cccfd902-a072-46d7-b9f0-3afb07da2f72.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C7H17NO2Si
MW: 175,301
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 30
Num Peaks: 379
 70 70; 71 50; 72 98; 76 506; 77 229; 
 78 2; 82 2; 83 7; 84 34; 85 48; 
 86 91; 87 266; 88 70; 89 38; 90 7; 
 91 87; 92 12; 93 7; 94 0; 95 1; 
 96 2; 97 4; 98 27; 99 100; 100 67; 
 101 33; 102 106; 103 978; 104 95; 105 41; 
 106 3; 107 0; 108 2; 109 1; 110 1; 
 111 1; 112 5; 113 6; 114 417; 115 111; 
 116 43; 117 30; 118 43; 119 7; 120 2; 
 122 0; 123 0; 124 8; 125 2; 126 8; 
 127 4; 128 10; 129 12; 130 340; 131 115; 
 132 96; 133 22; 134 4; 135 1; 136 2; 
 137 0; 138 2; 140 0; 141 2; 142 1000; 
 143 215; 144 79; 145 23; 146 287; 150 1; 
 151 0; 153 1; 154 2; 155 2; 156 2; 
 157 3; 158 6; 159 3; 160 370; 161 47; 
 162 17; 163 0; 165 1; 166 1; 168 0; 
 174 0; 175 5; 176 3; 177 1; 178 0; 
 179 0; 180 0; 184 0; 187 1; 188 1; 
 191 0; 198 0; 200 1; 201 0; 202 1; 
 203 0; 204 0; 209 0; 212 0; 213 0; 
 214 0; 216 0; 217 0; 219 0; 220 0; 
 221 0; 222 0; 224 0; 225 1; 226 0; 
 228 0; 229 0; 230 0; 231 0; 236 0; 
 238 0; 240 0; 241 0; 242 0; 243 0; 
 244 0; 245 0; 247 0; 248 0; 249 0; 
 250 0; 251 0; 253 0; 254 0; 256 0; 
 257 0; 258 0; 259 0; 260 0; 261 0; 
 262 0; 263 0; 265 0; 270 0; 271 0; 
 273 0; 274 0; 275 0; 278 0; 282 0; 
 283 0; 284 0; 287 0; 288 0; 290 0; 
 293 0; 294 0; 295 0; 297 0; 298 0; 
 301 1; 304 0; 305 0; 307 0; 309 0; 
 310 0; 311 0; 313 0; 314 0; 315 0; 
 316 0; 317 0; 319 0; 322 0; 325 0; 
 326 0; 327 0; 328 0; 330 0; 334 0; 
 335 0; 336 0; 338 0; 341 0; 342 0; 
 344 0; 345 0; 346 0; 347 0; 349 0; 
 350 0; 351 0; 352 0; 353 0; 354 0; 
 356 0; 357 0; 358 0; 359 0; 362 0; 
 363 0; 364 0; 365 0; 366 0; 367 0; 
 368 0; 370 0; 376 0; 379 0; 380 0; 
 381 0; 382 0; 384 1; 385 0; 386 0; 
 387 0; 388 0; 389 0; 390 0; 391 0; 
 392 0; 393 0; 394 0; 397 0; 398 1; 
 399 0; 401 0; 404 0; 405 0; 406 0; 
 407 1; 408 0; 409 0; 411 0; 412 1; 
 413 0; 414 0; 416 0; 417 0; 418 0; 
 419 0; 420 0; 423 0; 426 0; 427 0; 
 428 0; 429 0; 430 0; 431 0; 433 0; 
 434 0; 435 0; 436 0; 438 0; 439 0; 
 441 0; 442 0; 443 1; 446 0; 448 0; 
 449 0; 451 1; 452 0; 454 0; 455 0; 
 456 1; 458 0; 459 1; 462 0; 465 0; 
 467 0; 468 0; 470 0; 471 0; 472 0; 
 473 0; 475 0; 476 0; 477 1; 478 0; 
 479 0; 480 0; 481 1; 483 0; 484 0; 
 485 0; 486 0; 489 0; 490 0; 491 0; 
 492 0; 493 1; 495 1; 496 0; 497 0; 
 498 1; 499 0; 500 0; 501 0; 502 0; 
 503 1; 505 0; 506 0; 508 0; 510 1; 
 512 0; 513 0; 514 1; 515 0; 516 1; 
 517 0; 518 0; 520 1; 521 0; 522 0; 
 523 0; 524 0; 525 0; 526 1; 527 0; 
 528 0; 529 0; 530 0; 531 0; 532 0; 
 534 0; 536 1; 538 0; 539 0; 540 0; 
 541 0; 542 0; 543 0; 545 0; 546 0; 
 547 1; 548 0; 549 0; 550 1; 553 0; 
 554 0; 556 0; 557 0; 558 1; 559 0; 
 560 0; 561 1; 562 0; 563 0; 564 1; 
 566 0; 567 0; 568 0; 569 0; 570 1; 
 571 0; 572 0; 575 0; 576 0; 577 0; 
 578 0; 580 0; 582 0; 584 0; 585 1; 
 586 0; 587 0; 588 0; 589 0; 590 0; 
 591 0; 592 0; 593 0; 594 0; 595 1; 
 597 0; 598 0; 599 0; 600 0; 

Name: M000882_A102002-101-xxx_NA_152861,66_PRED_MDN35_FAME_Benzene, 1,3-dichloro-
Synon: MST N: Benzene, 1,3-dichloro-
Synon: RI: 152861,66
Synon: RI MDN35 FAME: PRED
Synon: MST: A102002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A102002-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000882_NA_correct
Synon: METB N: 1,3-Dichlorbenzene
Synon: METB N: 1,3-dichlorobenzene
Synon: METB N: B000150
Synon: METB N: Benzene, 1,3-dichloro-
Synon: METB N: m-dichlorobenzene
Synon: METB N: metadichlorobenzene
Synon: METB N: meta-dichlorobenzene
Synon: METB N: m-phenylene dichloride
Synon: METB N: Pestanal
Synon: METB CAS: 541-73-1
Synon: METB KEGG: C19397
Synon: METB InChI: InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H
Synon: METB InChIKey: ZPQOPVIELGIULI-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/46536a91-5c63-4685-94e2-e2fab9c3b34d.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C6H4Cl2
MW: 147,001
CAS#: 541-73-1
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 31
Num Peaks: 506
 71 0; 72 51; 76 102; 77 17; 79 2; 
 82 2; 83 13; 84 93; 85 98; 86 45; 
 87 23; 89 2; 90 1; 92 2; 93 16; 
 94 8; 95 10; 96 5; 97 21; 98 11; 
 99 10; 100 0; 101 3; 102 2; 106 5; 
 107 5; 108 18; 109 35; 110 55; 111 701; 
 112 61; 113 220; 114 15; 115 2; 119 0; 
 120 10; 121 1; 122 6; 123 3; 124 2; 
 125 7; 126 3; 127 1; 128 2; 129 2; 
 130 5; 132 2; 133 1; 134 4; 135 11; 
 136 3; 137 2; 138 1; 139 3; 140 0; 
 141 0; 142 3; 143 8; 144 1; 145 13; 
 146 1000; 150 107; 151 9; 152 24; 153 5; 
 154 9; 155 6; 156 2; 157 5; 158 1; 
 159 3; 161 2; 162 10; 163 10; 164 3; 
 165 2; 166 1; 168 2; 169 4; 170 4; 
 171 1; 172 5; 173 3; 174 7; 175 6; 
 176 4; 177 4; 178 5; 179 4; 180 2; 
 181 6; 182 4; 183 13; 184 3; 185 3; 
 186 8; 187 7; 188 2; 189 5; 190 5; 
 191 5; 192 2; 193 2; 194 10; 195 5; 
 196 4; 197 8; 198 5; 199 2; 200 1; 
 201 8; 202 2; 203 6; 204 8; 205 6; 
 206 4; 207 5; 208 6; 209 9; 210 2; 
 211 3; 212 5; 213 1; 214 1; 215 2; 
 216 2; 217 3; 218 6; 219 9; 220 5; 
 221 7; 222 10; 223 5; 224 3; 225 4; 
 227 6; 228 5; 229 3; 230 2; 231 7; 
 232 11; 233 5; 234 2; 235 7; 236 4; 
 237 3; 238 2; 239 0; 240 3; 241 9; 
 242 8; 243 6; 244 6; 245 6; 246 5; 
 247 4; 248 1; 249 4; 250 6; 251 3; 
 252 6; 253 2; 254 2; 255 6; 256 1; 
 257 2; 258 7; 259 8; 260 4; 261 10; 
 262 17; 263 8; 264 7; 265 4; 266 5; 
 267 5; 268 7; 270 5; 271 7; 272 8; 
 273 9; 274 8; 275 3; 276 1; 277 5; 
 278 6; 279 1; 280 2; 281 6; 282 2; 
 283 3; 284 3; 285 4; 286 7; 287 12; 
 288 3; 289 1; 290 6; 291 2; 292 5; 
 293 2; 294 5; 295 1; 296 9; 297 6; 
 298 2; 299 7; 300 6; 301 1; 302 0; 
 303 7; 304 6; 305 10; 306 3; 307 6; 
 308 3; 309 4; 310 7; 311 1; 312 2; 
 313 10; 314 7; 315 9; 316 2; 317 6; 
 318 4; 319 10; 320 2; 321 7; 322 5; 
 323 1; 324 5; 325 5; 326 6; 327 7; 
 328 5; 329 5; 330 3; 331 6; 332 3; 
 333 2; 334 3; 335 2; 336 2; 337 4; 
 338 9; 339 1; 340 2; 341 6; 342 6; 
 343 8; 344 10; 345 3; 346 6; 347 7; 
 348 13; 349 6; 350 6; 351 3; 352 3; 
 353 10; 354 10; 355 2; 356 2; 357 6; 
 358 6; 359 6; 360 4; 361 3; 362 7; 
 363 5; 364 12; 365 4; 366 2; 367 2; 
 368 6; 369 6; 370 4; 371 12; 372 4; 
 373 1; 374 2; 375 8; 376 4; 377 6; 
 378 9; 379 7; 380 11; 381 7; 382 7; 
 383 5; 384 8; 385 6; 386 0; 387 3; 
 388 3; 389 4; 390 3; 391 4; 392 6; 
 393 7; 394 3; 395 3; 396 12; 397 5; 
 398 9; 399 5; 400 10; 401 3; 402 5; 
 403 7; 404 6; 405 6; 406 6; 407 4; 
 408 3; 409 1; 410 2; 411 8; 412 12; 
 413 1; 414 5; 415 6; 416 0; 417 5; 
 418 3; 419 1; 420 8; 421 2; 422 1; 
 423 12; 424 4; 425 7; 426 5; 427 3; 
 428 6; 429 6; 430 5; 431 2; 432 4; 
 433 4; 434 8; 435 5; 436 12; 437 10; 
 438 3; 439 1; 440 6; 441 3; 442 7; 
 443 0; 444 10; 445 4; 446 1; 447 8; 
 448 3; 449 4; 450 9; 451 7; 452 6; 
 454 6; 456 3; 457 2; 458 8; 459 4; 
 460 5; 461 11; 462 2; 463 8; 464 9; 
 465 7; 466 3; 467 3; 468 3; 469 5; 
 470 3; 471 4; 472 5; 473 2; 474 10; 
 475 5; 476 8; 477 3; 478 3; 479 8; 
 480 2; 481 5; 482 7; 483 6; 484 7; 
 485 7; 486 3; 487 7; 488 7; 489 6; 
 490 8; 491 4; 492 10; 493 2; 494 1; 
 495 11; 496 5; 497 5; 498 4; 499 2; 
 500 5; 501 7; 502 5; 503 7; 504 0; 
 505 3; 506 3; 507 5; 508 9; 509 1; 
 510 11; 511 5; 512 7; 513 3; 514 3; 
 515 7; 516 5; 517 7; 518 1; 519 5; 
 520 6; 521 9; 522 5; 523 9; 524 2; 
 525 1; 526 2; 527 8; 528 0; 529 2; 
 530 7; 531 4; 532 7; 533 1; 534 6; 
 535 8; 536 8; 537 7; 538 3; 539 5; 
 540 7; 541 1; 542 8; 543 5; 544 8; 
 545 3; 546 8; 547 5; 548 11; 549 3; 
 550 10; 551 7; 552 13; 553 3; 554 3; 
 555 4; 556 2; 557 7; 558 4; 559 11; 
 560 3; 561 2; 562 9; 563 10; 564 1; 
 565 7; 566 2; 567 5; 568 4; 569 4; 
 570 5; 571 5; 572 3; 573 7; 574 3; 
 575 11; 576 8; 577 5; 578 6; 579 6; 
 580 6; 581 6; 582 7; 583 3; 584 2; 
 585 5; 586 7; 587 7; 588 1; 589 0; 
 590 3; 591 7; 592 8; 593 2; 594 4; 
 595 1; 596 8; 597 8; 598 3; 599 2; 
 600 5; 

Name: M000883_A102003-101-xxx_NA_152935,09_PRED_MDN35_FAME_Pyridine, 3-cyano-
Synon: MST N: Pyridine, 3-cyano-
Synon: RI: 152935,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A102003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A102003-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000883_NA_correct
Synon: METB N: B000923
Synon: METB N: Pyridine, 3-cyano-
Synon: METB InChI: InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
Synon: METB InChIKey: GZPHSAQLYPIAIN-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6c16c9e3-90dc-4565-9f55-f6cc5d13cc33.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C6H4N2
MW: 104,110
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 32
Num Peaks: 35
 76 357; 77 914; 78 76; 79 2; 87 0; 
 88 0; 89 12; 93 0; 94 0; 95 0; 
 96 0; 100 2; 101 1; 103 34; 104 1000; 
 105 71; 106 1; 114 1; 127 0; 156 1; 
 190 0; 194 0; 207 0; 253 0; 287 0; 
 288 0; 323 0; 328 0; 392 0; 426 0; 
 448 0; 471 0; 507 0; 523 0; 581 0; 

Name: M000884_A103002-101-xxx_NA_166284,16_PRED_MDN35_FAME_Isobutanoic acid, 3-amino- (1TMS)
Synon: MST N: Isobutanoic acid, 3-amino- (1TMS)
Synon: RI: 166284,16
Synon: RI MDN35 FAME: PRED
Synon: MST: A103002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A103002-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000884_NA_correct
Synon: METB N: 2-(aminomethyl)propionic acid
Synon: METB N: 3-amino-2-methylpropanoic acid
Synon: METB N: 3-Aminoisobutyrate (BAIB)
Synon: METB N: 3-aminoisobutyric acid
Synon: METB N: alpha-Methyl-beta-alanine
Synon: METB N: BAIB
Synon: METB N: beta-aminoisobutyric acid
Synon: METB N: Isobutanoic acid, 3-amino-
Synon: METB KEGG: C01205
Synon: METB InChI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
Synon: METB InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7fc83cdb-ef8d-4de2-badf-8af06fa1673c.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C7H17NO2Si
MW: 175,301
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 33
Num Peaks: 79
 70 109; 71 16; 72 39; 76 148; 77 88; 
 78 4; 79 9; 80 0; 82 1; 83 3; 
 84 23; 85 19; 86 296; 87 42; 88 17; 
 89 15; 90 2; 91 29; 92 3; 93 1; 
 94 0; 95 0; 96 0; 97 1; 98 5; 
 99 22; 100 10; 101 6; 102 137; 103 17; 
 104 14; 105 2; 106 1; 107 0; 110 0; 
 111 0; 112 1; 113 3; 114 5; 115 41; 
 116 7; 117 16; 118 6; 119 1; 120 0; 
 125 0; 126 1; 127 0; 128 1; 129 74; 
 130 292; 131 1000; 132 118; 133 43; 134 3; 
 135 0; 136 0; 137 0; 138 0; 140 0; 
 141 0; 142 4; 143 29; 144 6; 145 4; 
 146 383; 157 0; 158 2; 159 3; 160 36; 
 161 4; 162 2; 174 4; 175 10; 176 2; 
 177 0; 190 0; 191 0; 219 0; 

Name: M000000_A103003-101-xxx_NA_150760,8_PRED_MDN35_FAME_Unknown#bth-pae-008
Synon: MST N: Unknown#bth-pae-008
Synon: RI: 150760,8
Synon: RI MDN35 FAME: PRED
Synon: MST: A103003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A103003-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d59a162f-5254-42c2-a8d6-ed7a52cc236e.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 34
Num Peaks: 17
 86 24; 87 9; 88 13; 100 17; 102 1000; 
 103 97; 104 37; 105 3; 115 8; 116 22; 
 131 12; 132 5; 133 12; 174 3; 190 28; 
 191 5; 205 9; 

Name: M000870_A104001-101-xxx_NA_151999,67_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 151999,67
Synon: RI MDN35 FAME: PRED
Synon: MST: A104001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A104001-101-xxx_
Synon: MST SEL MASS: 295|207|147|117|191
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3e37cfeb-3282-4590-86d0-d30a3a0ef1ac.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 35
Num Peaks: 40
 71 20; 85 20; 89 10; 103 10; 115 10; 
 117 90; 118 10; 119 20; 131 20; 133 50; 
 140 10; 151 10; 163 10; 174 20; 175 10; 
 177 20; 189 20; 190 10; 191 100; 192 20; 
 193 20; 203 10; 205 10; 207 1000; 208 188; 
 209 118; 210 10; 219 10; 234 30; 235 10; 
 247 20; 249 10; 263 10; 265 10; 279 20; 
 280 10; 295 198; 296 60; 297 40; 298 10; 

Name: M000071_A104002-101-xxx_NA_222801,88_TRUE_MDN35_FAME_Pyruvic acid (1MEOX) (1TMS)
Synon: MST N: Pyruvic acid (1MEOX) (1TMS)
Synon: RI: 222801,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A104002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A104002-101-xxx_
Synon: MST SEL MASS: 174|189|115|89|158
Synon: METB: M000071_no_preferred
Synon: METB N: 2-ketopropionic acid
Synon: METB N: 2-oxopropanoic acid
Synon: METB N: 2-Oxopropanoic acid sodium salt
Synon: METB N: 2-Oxopropansaeure
Synon: METB N: 2-Oxopropionsaeure
Synon: METB N: acetylformic acid
Synon: METB N: acide pyruvique
Synon: METB N: alpha-ketopropionic acid
Synon: METB N: alpha-Ketopropionic acid sodium salt
Synon: METB N: alpha-Oxopropionsaeure
Synon: METB N: Brenztraubensaeure
Synon: METB N: BTS
Synon: METB N: CH3COCOOH
Synon: METB N: Formic acid, acetyl-
Synon: METB N: Propanoic acid, 2-oxo-
Synon: METB N: Pyroracemic acid
Synon: METB N: Pyruvate
Synon: METB N: pyruvic acid
Synon: METB N: Pyruvic acid
Synon: METB N: Pyruvic acid sodium salt
Synon: METB CAS: 127-17-3
Synon: METB KEGG: C00022
Synon: METB MAPMAN: Pyruvate
Synon: METB InChI: InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
Synon: METB InChIKey: LCTONWCANYUPML-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/785b37e3-31d5-4203-88b6-c5f34cf23cb7.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C7H15NO3Si
MW: 189,285
CAS#: 55493-92-0
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 36
Num Peaks: 50
 70 43; 71 29; 72 219; 76 32; 77 12; 
 82 1; 83 5; 84 39; 85 9; 86 15; 
 87 8; 88 9; 89 585; 90 51; 91 27; 
 92 2; 98 14; 99 219; 100 164; 101 29; 
 102 8; 103 12; 104 1; 113 3; 114 31; 
 115 314; 116 41; 117 107; 118 16; 119 7; 
 128 2; 129 2; 130 8; 131 26; 133 10; 
 143 16; 144 3; 145 1; 157 2; 158 64; 
 159 20; 160 5; 173 1; 174 1000; 175 120; 
 176 44; 177 3; 189 22; 190 8; 191 12; 

Name: M000885_A104003-101-xxx_NA_165482,27_PRED_MDN35_FAME_Propane-1,3-diol (2TMS)
Synon: MST N: Propane-1,3-diol (2TMS)
Synon: RI: 165482,27
Synon: RI MDN35 FAME: PRED
Synon: MST: A104003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A104003-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000885_NA_correct
Synon: METB N: 1,3-dihydroxypropane
Synon: METB N: 1,3-Dihydroxypropane
Synon: METB N: 1,3-PROPANDIOL
Synon: METB N: 1,3-Propanediol
Synon: METB N: 2-(hydroxymethyl)ethanol
Synon: METB N: beta-propylene glycol
Synon: METB N: omega-propanediol
Synon: METB N: propane-1,3-diol
Synon: METB N: Propane-1,3-diol
Synon: METB N: Trimethylene glycol
Synon: METB CAS: 504-63-2
Synon: METB KEGG: C02457
Synon: METB InChI: InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
Synon: METB InChIKey: YPFDHNVEDLHUCE-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/80a76c1f-0639-40cf-be49-e3532aaac551.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C9H24O2Si2
MW: 220,457
CAS#: 17887-80-8
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 37
Num Peaks: 115
 70 15; 71 31; 72 71; 76 23; 77 54; 
 79 18; 80 4; 81 233; 82 22; 83 1; 
 84 5; 85 96; 86 12; 87 72; 88 23; 
 89 32; 90 11; 91 5; 93 3; 94 1; 
 95 33; 97 5; 98 2; 99 45; 100 7; 
 101 155; 102 31; 103 216; 104 29; 105 42; 
 106 4; 107 2; 113 15; 114 3; 115 1000; 
 116 116; 117 152; 118 15; 119 37; 120 7; 
 121 4; 127 1; 129 10; 130 786; 131 259; 
 132 54; 133 228; 134 26; 135 26; 141 1; 
 143 1; 145 2; 150 25; 151 3; 152 1; 
 161 2; 162 1; 163 17; 164 5; 167 1; 
 177 259; 178 53; 179 18; 182 1; 183 1; 
 184 0; 189 5; 200 0; 205 80; 206 13; 
 207 8; 223 0; 242 0; 295 0; 299 1; 
 316 0; 321 0; 325 0; 330 0; 334 1; 
 335 0; 337 1; 352 0; 356 1; 367 1; 
 374 0; 379 0; 381 1; 383 0; 389 1; 
 392 0; 404 0; 416 0; 420 0; 433 0; 
 441 0; 451 1; 458 0; 476 0; 477 0; 
 480 1; 485 0; 489 1; 495 0; 497 1; 
 499 0; 501 0; 502 1; 503 0; 505 1; 
 516 0; 521 0; 541 0; 569 0; 573 1; 

Name: M001210_A104004-101-xxx_NA_174120,28_PRED_MDN35_FAME_Phenol (1TMS)
Synon: MST N: Phenol (1TMS)
Synon: RI: 174120,28
Synon: RI MDN35 FAME: PRED
Synon: MST: A104004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A104004-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001210_no_correct
Synon: METB N: (Aminomethyl)cyclopropane
Synon: METB N: acide carbolique
Synon: METB N: acide phenique
Synon: METB N: Benzenol
Synon: METB N: carbolic acid
Synon: METB N: Carbolsaeure
Synon: METB N: Cyclopropanemethylamine
Synon: METB N: Hydroxybenzene
Synon: METB N: Karbolsaeure
Synon: METB N: Phenic acid
Synon: METB N: phenol
Synon: METB N: Phenol
Synon: METB N: Phenylic acid
Synon: METB N: PhOH
Synon: METB KEGG: C00146
Synon: METB InChI: InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
Synon: METB InChIKey: ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/98bba719-9c8a-4245-8b02-f5c8ccf68575.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 38
Num Peaks: 190
 70 4; 71 6; 72 6; 76 26; 77 168; 
 78 20; 79 15; 80 2; 81 12; 82 2; 
 83 10; 84 1; 85 11; 86 1; 87 2; 
 88 2; 89 13; 90 6; 91 124; 92 15; 
 93 17; 94 3; 95 158; 96 17; 97 12; 
 98 1; 99 1; 100 0; 101 1; 102 1; 
 103 4; 104 0; 105 12; 106 2; 107 5; 
 108 2; 109 8; 110 1; 111 2; 112 0; 
 113 0; 115 0; 116 0; 117 25; 118 2; 
 119 3; 120 2; 121 39; 122 5; 123 42; 
 124 5; 125 3; 126 0; 129 0; 130 1; 
 131 7; 132 1; 133 13; 134 4; 135 82; 
 136 11; 137 10; 138 1; 139 0; 142 0; 
 143 1; 144 0; 145 0; 146 0; 150 3; 
 151 1000; 152 141; 153 43; 155 0; 156 0; 
 157 0; 158 1; 159 0; 161 0; 162 0; 
 163 0; 164 0; 165 1; 166 232; 167 35; 
 168 10; 169 1; 170 0; 172 0; 175 0; 
 184 0; 190 3; 191 4; 192 1; 193 0; 
 196 0; 197 0; 199 0; 210 0; 219 1; 
 220 0; 221 0; 226 0; 232 0; 235 0; 
 242 0; 254 0; 259 0; 267 0; 278 0; 
 280 0; 283 0; 287 0; 290 0; 293 0; 
 298 0; 300 0; 307 0; 319 0; 323 0; 
 331 0; 334 0; 341 0; 352 0; 357 0; 
 359 0; 361 0; 366 0; 373 0; 376 0; 
 383 0; 388 0; 393 0; 396 0; 405 0; 
 406 0; 407 0; 413 0; 418 0; 421 0; 
 424 0; 428 0; 437 0; 439 0; 441 0; 
 444 0; 450 0; 455 0; 456 0; 457 0; 
 462 0; 464 0; 472 0; 473 0; 474 0; 
 482 0; 490 0; 493 0; 494 0; 497 0; 
 500 0; 502 0; 504 0; 506 0; 507 0; 
 508 0; 512 0; 515 0; 520 0; 525 0; 
 527 0; 528 0; 529 0; 534 0; 537 0; 
 539 0; 540 0; 542 0; 546 0; 549 0; 
 554 0; 556 0; 560 0; 572 0; 573 0; 
 577 0; 578 0; 580 0; 583 0; 595 0; 

Name: M000000_A104005-101-xxx_NA_172094,16_PRED_MDN35_FAME_D104497
Synon: MST N: D104497
Synon: RI: 172094,16
Synon: RI MDN35 FAME: PRED
Synon: MST: A104005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A104005-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a8c586d8-a399-40a0-b94f-84b3292c65ab.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 39
Num Peaks: 80
 70 24; 71 12; 72 32; 76 7; 77 10; 
 78 7; 79 18; 80 5; 81 18; 82 19; 
 83 10; 84 22; 85 20; 86 20; 87 6; 
 88 32; 89 3; 90 3; 92 1; 93 1; 
 94 1; 95 2; 96 12; 97 7; 98 48; 
 99 13; 100 211; 101 28; 102 28; 103 6; 
 104 3; 105 6; 109 1; 110 10; 111 2; 
 112 31; 113 8; 114 37; 115 112; 116 14; 
 117 63; 118 7; 119 4; 120 1; 124 1; 
 125 5; 126 18; 127 5; 128 1000; 129 142; 
 130 43; 131 12; 132 1; 133 22; 135 1; 
 138 1; 140 5; 141 3; 142 53; 143 8; 
 144 3; 146 7; 150 1; 152 1; 154 41; 
 155 6; 156 141; 157 19; 158 6; 159 1; 
 169 1; 170 9; 171 85; 172 13; 173 3; 
 190 5; 191 8; 192 1; 219 2; 234 5; 

Name: M000100_A105001-101-xxx_NA_189824,56_PRED_MDN35_FAME_Lactic acid (2TMS)
Synon: MST N: Lactic acid (2TMS)
Synon: RI: 189824,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A105001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A105001-101-xxx_
Synon: MST SEL MASS: 219|117|191|133|234
Synon: METB: M000100_DL-_correct
Synon: METB N: (S)-()-Lactic acid
Synon: METB N: (S)-2-Hydroxypropionic acid
Synon: METB N: 2-hydroxypropanoic acid
Synon: METB N: 2-hydroxypropionic acid
Synon: METB N: 2-Hydroxypropionic acid
Synon: METB N: alpha-hydroxypropanoic acid
Synon: METB N: alpha-hydroxypropionic acid
Synon: METB N: D-(-)-Lactic acid
Synon: METB N: L-(+)-Lactic acid
Synon: METB N: Lactate
Synon: METB N: lactic acid
Synon: METB N: Lactic acid
Synon: METB N: L-Lactic acid
Synon: METB N: Milchsaeure
Synon: METB N: Sarcolactic acid
Synon: METB CAS: 50-21-5
Synon: METB KEGG: C00186
Synon: METB MAPMAN: lactate
Synon: METB InChI: InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)
Synon: METB InChIKey: JVTAAEKCZFNVCJ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/99470209-71ef-4ffb-95b8-e09125766973.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C9H22O3Si2
MW: 234,440
CAS#: 17596-96-2
Comment: consensus spectrum of 15 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 42
Num Peaks: 46
 70 14; 71 27; 72 44; 76 16; 77 18; 
 85 16; 86 14; 87 40; 88 69; 89 13; 
 94 4; 99 11; 101 41; 102 30; 103 28; 
 104 5; 105 12; 107 4; 113 5; 115 25; 
 116 12; 117 1000; 118 108; 119 59; 120 5; 
 129 22; 130 11; 131 74; 132 13; 133 146; 
 134 21; 135 13; 150 15; 151 7; 175 17; 
 176 2; 190 178; 191 264; 192 56; 193 23; 
 194 3; 203 10; 204 2; 219 64; 220 11; 
 221 10; 

Name: M000418_A105002-101-xxx_NA_209929,42_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 209929,42
Synon: RI MDN35 FAME: PRED
Synon: MST: A105002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A105002-101-xxx_
Synon: MST SEL MASS: 190|100|131|174|205
Synon: METB: M000418_NA_preferred
Synon: METB N: NA
Synon: METB CLASS: Amide (Carboxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6fe440b3-d49e-456e-8c51-7d9e4fc9211b.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 43
Num Peaks: 28
 85 5; 86 44; 88 29; 93 5; 100 693; 
 101 65; 102 49; 103 25; 114 7; 115 36; 
 116 45; 117 26; 118 13; 131 191; 132 39; 
 133 47; 134 33; 142 4; 174 28; 175 7; 
 181 6; 190 1000; 191 161; 199 5; 207 9; 
 214 2; 249 2; 429 4; 

Name: M000413_A105003-101-xxx_NA_208781,09_PRED_MDN35_FAME_Pyridine, 2-hydroxy- (1TMS)
Synon: MST N: Pyridine, 2-hydroxy- (1TMS)
Synon: RI: 208781,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A105003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A105003-101-xxx_
Synon: MST SEL MASS: 152|167|136|122|97
Synon: METB: M000413_NA_preferred
Synon: METB N: 2-Hydroxypyridine
Synon: METB N: 2-pyridinol
Synon: METB N: 2-pyridone
Synon: METB N: pyridin-2-ol
Synon: METB N: Pyridine, 2-hydroxy-
Synon: METB CAS: 142-08-5
Synon: METB KEGG: C02502
Synon: METB InChI: InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
Synon: METB InChIKey: UBQKCCHYAOITMY-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f1a1bfcf-be56-43f7-b0bf-b1a64a618c86.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C8H13NOSi
MW: 167,281
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 44
Num Peaks: 56
 70 14; 71 12; 76 25; 77 3; 78 191; 
 79 35; 80 8; 81 11; 82 8; 83 31; 
 84 17; 85 41; 86 5; 88 1; 91 2; 
 92 20; 93 25; 94 8; 95 23; 96 14; 
 97 48; 98 16; 99 14; 100 6; 104 1; 
 106 7; 107 2; 108 5; 109 3; 110 2; 
 114 2; 122 103; 123 12; 124 10; 126 6; 
 128 0; 132 1; 134 5; 135 2; 136 39; 
 137 19; 138 9; 139 1; 145 0; 146 1; 
 150 1; 151 4; 152 1000; 153 126; 154 39; 
 155 3; 166 125; 167 93; 168 15; 169 3; 
 207 3; 

Name: M000000_A105004-101-xxx_NA_178654,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 178654,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A105004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A105004-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8d963bd6-15cc-4b0b-bc0b-ac239bea196f.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 45
Num Peaks: 282
 70 10; 71 16; 72 48; 76 17; 77 18; 
 79 0; 80 1; 83 1; 84 4; 85 8; 
 86 1; 87 7; 88 16; 89 1000; 90 86; 
 91 46; 92 1; 94 1; 95 0; 98 1; 
 99 17; 100 8; 101 35; 102 15; 103 6; 
 104 3; 105 1; 107 2; 108 1; 111 2; 
 112 1; 113 1; 114 0; 115 22; 116 16; 
 117 27; 118 4; 119 1; 121 0; 127 0; 
 128 0; 129 2; 131 47; 132 6; 133 4; 
 134 0; 135 0; 141 0; 142 0; 143 12; 
 144 4; 145 2; 146 2; 151 1; 154 0; 
 156 0; 157 0; 158 0; 159 4; 160 0; 
 161 1; 162 0; 163 0; 166 0; 168 1; 
 172 0; 173 0; 175 135; 176 16; 177 7; 
 178 0; 180 0; 181 0; 182 0; 186 0; 
 188 0; 189 0; 190 3; 191 0; 192 0; 
 193 0; 202 0; 207 0; 212 0; 213 0; 
 214 0; 221 0; 222 0; 223 0; 225 0; 
 226 0; 230 0; 231 0; 232 0; 235 7; 
 236 1; 237 1; 238 0; 243 0; 245 0; 
 246 0; 249 1; 250 1; 251 0; 252 0; 
 253 0; 259 0; 268 0; 270 0; 273 0; 
 278 0; 279 0; 282 0; 286 0; 287 0; 
 288 0; 291 0; 292 0; 295 0; 297 0; 
 300 0; 303 0; 304 0; 307 0; 308 0; 
 312 0; 316 0; 317 0; 318 0; 319 0; 
 321 0; 322 0; 324 0; 329 0; 330 0; 
 336 0; 341 0; 343 0; 344 0; 345 0; 
 347 0; 348 0; 349 0; 350 0; 351 0; 
 353 0; 354 0; 358 0; 360 0; 363 0; 
 366 0; 367 0; 368 0; 369 0; 370 0; 
 375 0; 377 0; 378 0; 382 0; 383 0; 
 384 0; 386 0; 388 0; 391 0; 394 0; 
 396 0; 397 0; 398 0; 400 0; 403 0; 
 408 0; 410 0; 411 0; 412 0; 414 0; 
 415 0; 416 0; 418 0; 419 0; 421 0; 
 426 0; 430 0; 431 0; 432 0; 434 0; 
 435 0; 436 0; 438 0; 440 0; 442 0; 
 443 0; 444 0; 445 0; 446 0; 447 0; 
 450 0; 451 0; 452 0; 453 0; 454 0; 
 455 0; 459 0; 460 0; 461 0; 462 0; 
 463 0; 465 0; 467 0; 468 0; 471 0; 
 472 0; 473 0; 476 0; 477 0; 478 0; 
 479 0; 480 0; 483 0; 484 0; 485 0; 
 491 0; 493 0; 494 0; 496 0; 497 0; 
 498 0; 499 0; 503 0; 504 0; 507 0; 
 508 0; 512 0; 513 0; 516 0; 517 0; 
 518 0; 519 0; 523 0; 524 0; 527 0; 
 528 0; 529 0; 530 0; 531 0; 532 0; 
 535 0; 536 0; 537 0; 538 0; 541 0; 
 544 0; 545 0; 547 0; 548 0; 549 0; 
 552 0; 553 0; 554 0; 557 0; 558 0; 
 560 0; 561 0; 562 0; 563 0; 566 0; 
 567 0; 571 0; 574 0; 576 0; 578 0; 
 580 0; 585 0; 586 0; 588 0; 589 0; 
 590 0; 593 0; 595 0; 597 0; 598 0; 
 599 0; 600 0; 

Name: M000000_A105006-101-xxx_NA_166032,48_PRED_MDN35_FAME_1-Cyclohexenol_1TMS
Synon: MST N: 1-Cyclohexenol_1TMS
Synon: RI: 166032,48
Synon: RI MDN35 FAME: PRED
Synon: MST: A105006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A105006-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/51c7173d-3a19-4659-9ebf-b169fdb234f6.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 46
Num Peaks: 66
 70 45; 71 21; 72 34; 76 136; 77 131; 
 78 21; 79 86; 80 24; 81 37; 82 3; 
 83 15; 84 3; 85 139; 86 13; 87 11; 
 89 6; 90 2; 91 6; 92 2; 93 3; 
 94 2; 95 10; 96 6; 97 21; 98 11; 
 99 68; 100 8; 101 21; 102 2; 103 2; 
 107 2; 109 16; 110 2; 111 39; 112 8; 
 113 24; 114 16; 115 8; 116 3; 121 2; 
 123 3; 125 21; 127 875; 128 112; 129 45; 
 130 5; 135 2; 137 6; 139 11; 141 96; 
 142 250; 143 39; 144 13; 151 15; 152 2; 
 153 10; 155 1000; 156 157; 157 53; 158 5; 
 167 2; 169 558; 170 773; 171 151; 172 37; 
 173 5; 

Name: M000460_A106001-101-xxx_NA_183768,81_PRED_MDN35_FAME_Hexanoic acid (1TMS)
Synon: MST N: Hexanoic acid (1TMS)
Synon: RI: 183768,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A106001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A106001-101-xxx_
Synon: MST SEL MASS: 173|188|117|129|145
Synon: METB: M000460_n-_preferred
Synon: METB N: 1-hexanoic acid
Synon: METB N: 1-pentanecarboxylic acid
Synon: METB N: 6:0
Synon: METB N: butylacetic acid
Synon: METB N: C6:0
Synon: METB N: caproic acid
Synon: METB N: Caproic acid
Synon: METB N: capronic acid
Synon: METB N: CH3-[CH2]4-COOH
Synon: METB N: hexanoic acid
Synon: METB N: Hexanoic acid
Synon: METB N: Hexanoic acid, n-
Synon: METB N: hexoic acid
Synon: METB N: Hexylic acid
Synon: METB N: n-Caproic acid
Synon: METB N: n-hexanoic acid
Synon: METB N: n-hexoic acid
Synon: METB N: n-hexylic acid
Synon: METB N: Pentanecarboxylic acid
Synon: METB N: pentiformic acid
Synon: METB N: pentylformic acid
Synon: METB CAS: 142-62-1
Synon: METB KEGG: C00810
Synon: METB InChI: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
Synon: METB InChIKey: FUZZWVXGSFPDMH-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a6337096-5350-4806-85f4-b5a7ea9388bf.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C9H20O2Si
MW: 188,340
CAS#: 14246-15-2
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 50
Num Peaks: 34
 70 82; 71 57; 72 244; 76 250; 77 130; 
 78 51; 79 101; 81 170; 84 34; 87 28; 
 88 99; 89 74; 101 59; 103 40; 105 25; 
 116 141; 117 833; 118 83; 128 32; 129 162; 
 130 81; 131 375; 132 219; 133 90; 134 36; 
 145 82; 161 19; 173 1000; 174 130; 175 54; 
 177 39; 178 11; 179 8; 205 19; 

Name: M000886_A106002-101-xxx_NA_204397,8_TRUE_MDN35_FAME_Glycolic acid (2TMS)
Synon: MST N: Glycolic acid (2TMS)
Synon: RI: 204397,8
Synon: RI MDN35 FAME: TRUE
Synon: MST: A106002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A106002-101-xxx_
Synon: MST SEL MASS: 177|205|161|133|103
Synon: METB: M000886_NA_correct
Synon: METB N: glycolic acid
Synon: METB N: Glycolic acid
Synon: METB N: Glykolsäure
Synon: METB N: hydroxyacetic acid
Synon: METB N: Hydroxyacetic acid
Synon: METB CAS: 79-14-1
Synon: METB KEGG: C00160
Synon: METB MAPMAN: glycolate
Synon: METB InChI: InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
Synon: METB InChIKey: AEMRFAOFKBGASW-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1e854a72-598b-45d4-ab19-e3914f2aee09.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C8H20O3Si2
MW: 220,414
CAS#: 33581-77-0
Comment: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 51
Num Peaks: 47
 70 54; 71 63; 72 296; 76 65; 77 86; 
 81 260; 82 22; 85 19; 87 87; 88 240; 
 89 128; 90 12; 95 42; 99 26; 101 73; 
 102 83; 103 348; 104 40; 105 82; 106 11; 
 113 40; 115 98; 116 90; 117 295; 118 32; 
 119 78; 121 11; 131 322; 132 65; 133 737; 
 134 94; 135 46; 145 14; 150 66; 151 18; 
 161 403; 162 66; 163 31; 175 9; 177 1000; 
 178 183; 179 81; 180 8; 190 29; 205 597; 
 206 104; 207 51; 

Name: M000000_A106004-101-xxx_NA_182817,5_PRED_MDN35_FAME_D106098
Synon: MST N: D106098
Synon: RI: 182817,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A106004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A106004-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/84edf1f6-6191-412d-bd6b-9661def0f970.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 52
Num Peaks: 73
 70 27; 71 14; 72 34; 76 7; 77 10; 
 78 6; 79 19; 80 4; 81 25; 82 25; 
 83 12; 84 25; 85 22; 86 25; 87 5; 
 88 37; 89 4; 90 5; 91 1; 92 1; 
 93 1; 94 2; 95 3; 96 15; 97 9; 
 98 57; 99 19; 100 280; 101 29; 102 34; 
 103 3; 104 1; 108 1; 109 1; 110 11; 
 111 3; 112 37; 113 9; 114 46; 115 140; 
 116 17; 117 5; 124 1; 125 4; 126 13; 
 127 4; 128 1000; 129 166; 130 53; 131 5; 
 132 1; 138 1; 139 1; 140 6; 141 3; 
 142 66; 143 10; 144 3; 150 1; 152 1; 
 154 43; 155 8; 156 169; 157 24; 158 8; 
 159 1; 168 1; 169 1; 170 11; 171 105; 
 172 17; 173 5; 174 1; 

Name: M000000_A107001-101-xxx_NA_182701,08_PRED_MDN35_FAME_Unknown#bth-pae-059
Synon: MST N: Unknown#bth-pae-059
Synon: RI: 182701,08
Synon: RI MDN35 FAME: PRED
Synon: MST: A107001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A107001-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/35104b5c-5aa4-4963-87eb-107df1069bb1.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 53
Num Peaks: 24
 87 20; 88 10; 89 9; 95 23; 96 10; 
 103 302; 115 17; 119 15; 131 29; 133 78; 
 134 10; 177 12; 189 32; 191 22; 205 48; 
 206 9; 221 1000; 222 209; 223 113; 224 18; 
 225 5; 251 6; 265 32; 266 8; 

Name: M000000_A108001-101-xxx_NA_192261,7_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 192261,7
Synon: RI MDN35 FAME: PRED
Synon: MST: A108001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A108001-101-xxx_
Synon: MST SEL MASS: 174|217|202|128|86
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f89fa276-2d7c-46e9-949e-f7960cc7e3dd.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 54
Num Peaks: 33
 70 13; 71 27; 72 67; 77 13; 83 13; 
 86 264; 87 53; 100 107; 103 13; 114 13; 
 115 40; 126 13; 128 278; 129 27; 130 80; 
 131 80; 132 13; 133 40; 135 13; 144 13; 
 146 144; 150 13; 158 27; 174 1000; 175 171; 
 176 80; 187 27; 189 40; 202 184; 203 40; 
 217 251; 218 40; 219 13; 

Name: M000071_A108002-101-xxx_NA_209817,64_TRUE_MDN35_FAME_Pyruvic acid (2TMS)
Synon: MST N: Pyruvic acid (2TMS)
Synon: RI: 209817,64
Synon: RI MDN35 FAME: TRUE
Synon: MST: A108002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A108002-101-xxx_
Synon: MST SEL MASS: 217|232|189|133|131
Synon: METB: M000071_no_preferred
Synon: METB N: 2-ketopropionic acid
Synon: METB N: 2-oxopropanoic acid
Synon: METB N: 2-Oxopropanoic acid sodium salt
Synon: METB N: 2-Oxopropansaeure
Synon: METB N: 2-Oxopropionsaeure
Synon: METB N: acetylformic acid
Synon: METB N: acide pyruvique
Synon: METB N: alpha-ketopropionic acid
Synon: METB N: alpha-Ketopropionic acid sodium salt
Synon: METB N: alpha-Oxopropionsaeure
Synon: METB N: Brenztraubensaeure
Synon: METB N: BTS
Synon: METB N: CH3COCOOH
Synon: METB N: Formic acid, acetyl-
Synon: METB N: Propanoic acid, 2-oxo-
Synon: METB N: Pyroracemic acid
Synon: METB N: Pyruvate
Synon: METB N: pyruvic acid
Synon: METB N: Pyruvic acid
Synon: METB N: Pyruvic acid sodium salt
Synon: METB CAS: 127-17-3
Synon: METB KEGG: C00022
Synon: METB MAPMAN: Pyruvate
Synon: METB InChI: InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
Synon: METB InChIKey: LCTONWCANYUPML-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/032de83a-1cd0-4070-b83d-fbe41e58d04c.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C9H20O3Si2
MW: 232,424
CAS#: 55191-13-4
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 55
Num Peaks: 50
 70 45; 71 27; 72 373; 76 25; 77 65; 
 79 52; 83 19; 84 15; 85 21; 86 32; 
 87 122; 88 18; 89 22; 99 24; 100 13; 
 101 51; 102 29; 103 72; 104 10; 105 34; 
 113 28; 114 16; 115 101; 116 29; 117 77; 
 118 13; 119 19; 129 13; 131 290; 132 39; 
 133 261; 134 38; 135 19; 143 10; 144 15; 
 145 13; 150 53; 151 10; 157 9; 159 9; 
 173 7; 189 203; 190 37; 191 15; 201 9; 
 215 21; 217 1000; 218 185; 219 83; 220 8; 

Name: M000000_A108004-101-xxx_NA_195308,45_PRED_MDN35_FAME_Unknown#sst-cgl-D03
Synon: MST N: Unknown#sst-cgl-D03
Synon: RI: 195308,45
Synon: RI MDN35 FAME: PRED
Synon: MST: A108004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A108004-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/08138e46-6036-4a53-8bdf-dbbc6504b9ca.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 56
Num Peaks: 25
 77 537; 78 69; 88 142; 91 47; 110 788; 
 111 29; 117 289; 118 162; 121 691; 122 51; 
 123 31; 132 44; 134 448; 135 36; 160 25; 
 182 156; 184 887; 185 94; 186 20; 202 1000; 
 203 122; 204 40; 206 216; 228 149; 256 24; 

Name: M000030_A109001-101-xxx_NA_198587,03_PRED_MDN35_FAME_Valine (1TMS)
Synon: MST N: Valine (1TMS)
Synon: RI: 198587,03
Synon: RI MDN35 FAME: PRED
Synon: MST: A109001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A109001-101-xxx_
Synon: MST SEL MASS: 72|174|156|146|130
Synon: METB: M000030_L-_preferred
Synon: METB N: (2S)-2-amino-3-methylbutanoic acid
Synon: METB N: (S)-alpha-Aminoisovaleric acid
Synon: METB N: (S)-valine
Synon: METB N: 2-Amino-3-methylbutyric acid
Synon: METB N: Butanoic acid, 2-amino-3-methyl-
Synon: METB N: Butanoic acid, 2-amino-3-methyl-, L
Synon: METB N: Isovaleric acid, 2-amino-
Synon: METB N: L-2-Amino-3-methylbutanoic acid
Synon: METB N: L-Valin
Synon: METB N: L-valine
Synon: METB N: L-Valine
Synon: METB N: V
Synon: METB N: Val
Synon: METB N: Valine
Synon: METB N: VALINE
Synon: METB N: Valine, L-
Synon: METB CAS: 72-18-4
Synon: METB KEGG: C00183
Synon: METB MAPMAN: valine
Synon: METB InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
Synon: METB InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/717f3f2f-b596-4e72-9b58-0a57bf2b62fa.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C8H19NO2Si
MW: 189,328
CAS#: 7480-78-6
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 57
Num Peaks: 37
 70 10; 72 1000; 76 15; 77 7; 82 4; 
 83 1; 84 3; 85 3; 86 6; 87 15; 
 88 3; 89 2; 91 7; 93 1; 100 2; 
 102 7; 103 28; 104 2; 105 1; 112 1; 
 113 7; 114 1; 117 1; 118 3; 128 22; 
 129 8; 130 42; 131 9; 132 2; 144 1; 
 146 62; 156 43; 157 9; 158 3; 174 30; 
 175 3; 176 1; 

Name: M000000_A109003-101-xxx_NA_223234,28_TRUE_MDN35_FAME_NA109003 (classified unknown)
Synon: MST N: NA109003 (classified unknown)
Synon: RI: 223234,28
Synon: RI MDN35 FAME: TRUE
Synon: MST: A109003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A109003-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e3236e9c-30eb-4f17-b359-9f9d42c85a20.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 58
Num Peaks: 69
 70 114; 72 332; 76 33; 77 38; 86 264; 
 87 189; 88 81; 89 52; 90 7; 91 11; 
 95 32; 100 113; 101 59; 102 88; 103 143; 
 104 16; 105 74; 106 8; 107 4; 110 13; 
 113 19; 114 8; 115 73; 117 138; 118 19; 
 119 55; 130 30; 131 429; 132 108; 133 247; 
 134 35; 135 10; 136 1; 138 4; 144 14; 
 145 2; 146 12; 150 48; 151 10; 154 5; 
 155 18; 158 3; 160 20; 161 3; 162 2; 
 163 2; 174 17; 175 6; 176 2; 187 2; 
 188 1; 189 1; 190 9; 193 1; 204 1000; 
 205 196; 206 90; 207 9; 208 2; 210 0; 
 219 45; 220 8; 221 7; 236 1; 240 6; 
 278 1; 422 1; 486 0; 496 0; 

Name: M001238_A109004-101-xxx_NA_208877,17_PRED_MDN35_FAME_Pyrazine, 2-hydroxy-3-methyl- (1TMS)
Synon: MST N: Pyrazine, 2-hydroxy-3-methyl- (1TMS)
Synon: RI: 208877,17
Synon: RI MDN35 FAME: PRED
Synon: MST: A109004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A109004-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001238_NA_correct
Synon: METB N: 2-Hydroxy-3-methylpyrazine
Synon: METB N: 3-Methyl-2(1H)-pyrazinone
Synon: METB N: 3-Methylpyrazin-2-ol
Synon: METB InChI: InChI=1S/C5H6N2O/c1-4-5(8)7-3-2-6-4/h2-3H,1H3,(H,7,8)
Synon: METB InChIKey: LDQRWMQHTORUIY-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c7c46c18-088c-40fa-ab17-5055acebc950.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C8H14N2OSi
MW: 182,295
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 59
Num Peaks: 103
 70 76; 71 22; 72 28; 76 15; 77 6; 
 80 11; 81 36; 82 21; 83 13; 84 44; 
 85 18; 86 14; 87 2; 88 1; 89 0; 
 90 0; 91 0; 92 2; 93 86; 94 9; 
 95 3; 96 5; 97 9; 98 119; 99 26; 
 100 23; 101 3; 102 1; 103 0; 105 2; 
 106 1; 107 10; 108 3; 109 39; 110 7; 
 111 5; 112 68; 113 19; 114 5; 115 1; 
 116 0; 120 0; 121 4; 122 1; 123 5; 
 124 6; 125 5; 126 4; 127 2; 128 0; 
 130 0; 134 0; 135 1; 136 1; 137 31; 
 138 7; 139 39; 140 8; 141 4; 142 0; 
 145 0; 150 2; 151 47; 152 9; 153 9; 
 154 1; 155 0; 157 0; 159 0; 160 0; 
 162 0; 163 0; 164 0; 165 2; 166 9; 
 167 1000; 168 183; 169 63; 170 6; 171 1; 
 172 0; 173 0; 174 0; 175 0; 176 0; 
 177 0; 178 0; 179 1; 180 0; 181 9; 
 182 163; 183 27; 184 9; 185 1; 195 0; 
 203 0; 207 0; 228 0; 229 0; 238 0; 
 293 0; 367 0; 599 0; 

Name: M000026_A110001-101-xxx_NA_207563,2_TRUE_MDN35_FAME_Alanine (2TMS)
Synon: MST N: Alanine (2TMS)
Synon: RI: 207563,2
Synon: RI MDN35 FAME: TRUE
Synon: MST: A110001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A110001-101-xxx_
Synon: MST SEL MASS: 116|190|218|100|233
Synon: METB: M000026_D-_rare
Synon: METB N: ()-2-Aminopropionic acid
Synon: METB N: (2R)-2-aminopropanoic acid
Synon: METB N: (2S)-2-aminopropanoic acid
Synon: METB N: (R)-2-aminopropanoic acid
Synon: METB N: (R)-2-Aminopropionic acid
Synon: METB N: (R)-alanine
Synon: METB N: (S)-2-aminopropanoic acid
Synon: METB N: (S)-2-Aminopropionic acid
Synon: METB N: (S)-2-Aminopropionic acid|L-a-Aminopropionic acid
Synon: METB N: (S)-alanine
Synon: METB N: 2-Aminopropanoate
Synon: METB N: 2-aminopropanoic acid
Synon: METB N: 2-Aminopropionic acid
Synon: METB N: A
Synon: METB N: Ala
Synon: METB N: Alanin
Synon: METB N: alanina
Synon: METB N: alanine
Synon: METB N: Alanine
Synon: METB N: ALANINE
Synon: METB N: D-2-Aminopropionic acid
Synon: METB N: D-Alanin
Synon: METB N: D-alanine
Synon: METB N: D-Alanine
Synon: METB N: D-alpha-alanine
Synon: METB N: D-alpha-aminopropionic acid
Synon: METB N: DL-Alanine
Synon: METB N: L-2-Aminopropionic acid
Synon: METB N: L-Alanin
Synon: METB N: L-alanine
Synon: METB N: L-Alanine
Synon: METB N: L-alpha-Alanine
Synon: METB N: Propanoic acid, 2-amino-
Synon: METB CAS: 338-69-2
Synon: METB KEGG: C00041
Synon: METB MAPMAN: alanine
Synon: METB InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
Synon: METB InChIKey: QNAYBMKLOCPYGJ-UWTATZPHSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000026_L-_preferred
Synon: METB N: ()-2-Aminopropionic acid
Synon: METB N: (2R)-2-aminopropanoic acid
Synon: METB N: (2S)-2-aminopropanoic acid
Synon: METB N: (R)-2-aminopropanoic acid
Synon: METB N: (R)-2-Aminopropionic acid
Synon: METB N: (R)-alanine
Synon: METB N: (S)-2-aminopropanoic acid
Synon: METB N: (S)-2-Aminopropionic acid
Synon: METB N: (S)-2-Aminopropionic acid|L-a-Aminopropionic acid
Synon: METB N: (S)-alanine
Synon: METB N: 2-Aminopropanoate
Synon: METB N: 2-aminopropanoic acid
Synon: METB N: 2-Aminopropionic acid
Synon: METB N: A
Synon: METB N: Ala
Synon: METB N: Alanin
Synon: METB N: alanina
Synon: METB N: alanine
Synon: METB N: Alanine
Synon: METB N: ALANINE
Synon: METB N: D-2-Aminopropionic acid
Synon: METB N: D-Alanin
Synon: METB N: D-alanine
Synon: METB N: D-Alanine
Synon: METB N: D-alpha-alanine
Synon: METB N: D-alpha-aminopropionic acid
Synon: METB N: DL-Alanine
Synon: METB N: L-2-Aminopropionic acid
Synon: METB N: L-Alanin
Synon: METB N: L-alanine
Synon: METB N: L-Alanine
Synon: METB N: L-alpha-Alanine
Synon: METB N: Propanoic acid, 2-amino-
Synon: METB CAS: 56-41-7
Synon: METB KEGG: C00041
Synon: METB MAPMAN: alanine
Synon: METB InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
Synon: METB InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000026_DL-_correct
Synon: METB N: ()-2-Aminopropionic acid
Synon: METB N: (2R)-2-aminopropanoic acid
Synon: METB N: (2S)-2-aminopropanoic acid
Synon: METB N: (R)-2-aminopropanoic acid
Synon: METB N: (R)-2-Aminopropionic acid
Synon: METB N: (R)-alanine
Synon: METB N: (S)-2-aminopropanoic acid
Synon: METB N: (S)-2-Aminopropionic acid
Synon: METB N: (S)-2-Aminopropionic acid|L-a-Aminopropionic acid
Synon: METB N: (S)-alanine
Synon: METB N: 2-Aminopropanoate
Synon: METB N: 2-aminopropanoic acid
Synon: METB N: 2-Aminopropionic acid
Synon: METB N: A
Synon: METB N: Ala
Synon: METB N: Alanin
Synon: METB N: alanina
Synon: METB N: alanine
Synon: METB N: Alanine
Synon: METB N: ALANINE
Synon: METB N: D-2-Aminopropionic acid
Synon: METB N: D-Alanin
Synon: METB N: D-alanine
Synon: METB N: D-Alanine
Synon: METB N: D-alpha-alanine
Synon: METB N: D-alpha-aminopropionic acid
Synon: METB N: DL-Alanine
Synon: METB N: L-2-Aminopropionic acid
Synon: METB N: L-Alanin
Synon: METB N: L-alanine
Synon: METB N: L-Alanine
Synon: METB N: L-alpha-Alanine
Synon: METB N: Propanoic acid, 2-amino-
Synon: METB CAS: 302-72-7
Synon: METB KEGG: C00041
Synon: METB MAPMAN: alanine
Synon: METB InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
Synon: METB InChIKey: QNAYBMKLOCPYGJ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/33ca143b-009a-4c92-82cd-355067c664cb.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C9H23NO2Si2
MW: 233,456
CAS#: 2899-44-7
Comment: consensus spectrum of 17 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 60
Num Peaks: 41
 70 20; 71 7; 72 30; 76 9; 77 34; 
 84 5; 85 3; 86 25; 87 10; 88 11; 
 89 3; 94 21; 99 2; 100 66; 101 15; 
 102 16; 103 37; 104 4; 105 5; 114 9; 
 116 1000; 117 123; 118 44; 119 8; 128 13; 
 129 3; 130 12; 131 20; 132 9; 133 23; 
 134 12; 135 3; 144 4; 150 3; 174 3; 
 175 1; 190 44; 191 11; 192 5; 218 18; 
 219 5; 

Name: M000416_A110002-101-xxx_NA_91800,38_PRED_MDN35_FAME_Hydroxylamine (3TMS)
Synon: MST N: Hydroxylamine (3TMS)
Synon: RI: 91800,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A110002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A110002-101-xxx_
Synon: MST SEL MASS: 133|249|146|119|161
Synon: METB: M000416_no_preferred
Synon: METB N: [NH2OH]
Synon: METB N: dihydridohydroxidonitrogen
Synon: METB N: H2NHO
Synon: METB N: HYDROXYAMINE
Synon: METB N: Hydroxylamin
Synon: METB N: hydroxylamine
Synon: METB N: Hydroxylamine
Synon: METB N: oxyammonia
Synon: METB CAS: 7803-49-8
Synon: METB KEGG: C00192
Synon: METB MAPMAN: hydroxylamine
Synon: METB InChI: InChI=1S/H3NO/c1-2/h2H,1H2
Synon: METB InChIKey: AVXURJPOCDRRFD-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/607ffcbe-fba1-46d3-9993-fa3a782435b6.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C9H27NOSi3
MW: 249,573
CAS#: 21023-20-1
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 61
Num Peaks: 51
 70 26; 80 6; 86 322; 87 115; 88 81; 
 89 13; 95 10; 96 10; 100 187; 101 27; 
 102 43; 103 22; 104 6; 105 8; 113 48; 
 114 38; 115 33; 116 40; 117 95; 119 607; 
 120 88; 121 37; 127 8; 130 278; 131 123; 
 132 63; 133 1000; 134 142; 135 63; 146 678; 
 158 5; 160 23; 161 50; 162 11; 171 104; 
 172 16; 173 9; 174 5; 187 5; 188 19; 
 189 5; 190 8; 204 22; 205 24; 206 4; 
 207 3; 234 3; 249 260; 250 56; 251 28; 
 252 7; 

Name: M000887_A110005-101-xxx_NA_259765,8_TRUE_MDN35_FAME_Acetoacetic acid (1MEOX) (1TMS) BP
Synon: MST N: Acetoacetic acid (1MEOX) (1TMS) BP
Synon: RI: 259765,8
Synon: RI MDN35 FAME: TRUE
Synon: MST: A110005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A110005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000887_NA_correct
Synon: METB N: 3-oxobutanoic acid
Synon: METB N: acetoacetic acid
Synon: METB N: Acetoacetic acid
Synon: METB N: beta-Ketobutyric acid
Synon: METB KEGG: C00164
Synon: METB InChI: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
Synon: METB InChIKey: WDJHALXBUFZDSR-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5b797130-e932-4fa8-bc45-9788f06cad28.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C8H17NO3Si
MW: 203,311
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 63
Num Peaks: 141
 70 30; 71 23; 72 123; 76 46; 77 29; 
 78 20; 79 23; 80 4; 81 2; 82 124; 
 83 13; 84 20; 85 13; 86 24; 87 21; 
 88 32; 89 1000; 90 83; 91 50; 92 4; 
 93 3; 94 7; 95 3; 96 2; 97 7; 
 98 46; 99 16; 100 13; 101 52; 102 9; 
 103 25; 104 4; 105 5; 106 3; 107 1; 
 108 1; 109 1; 110 2; 111 1; 112 136; 
 113 72; 114 138; 115 25; 116 45; 117 89; 
 118 11; 119 11; 121 2; 122 1; 123 1; 
 125 1; 126 3; 127 3; 128 7; 129 5; 
 130 5; 131 26; 132 9; 133 17; 134 4; 
 135 2; 136 0; 137 1; 138 0; 139 1; 
 140 1; 141 0; 142 3; 143 1; 144 24; 
 145 3; 146 10; 150 3; 151 1; 154 0; 
 155 1; 156 108; 157 13; 158 5; 159 1; 
 161 2; 162 1; 168 0; 169 0; 171 0; 
 172 74; 173 11; 174 3; 175 0; 176 1; 
 177 0; 178 1; 179 1; 180 0; 181 1; 
 183 1; 184 0; 185 0; 186 1; 187 0; 
 188 28; 189 4; 190 1; 191 1; 192 0; 
 193 2; 194 0; 195 0; 196 1; 200 1; 
 202 0; 203 80; 204 12; 205 4; 206 0; 
 207 7; 208 1; 218 1; 221 5; 250 0; 
 298 0; 347 0; 361 0; 410 0; 426 0; 
 428 0; 442 0; 448 0; 463 0; 475 0; 
 490 0; 493 0; 497 0; 520 0; 558 0; 
 563 0; 572 0; 575 0; 576 0; 583 0; 
 584 0; 

Name: M001195_A110006-101-xxx_NA_707871_PRED_MDN35_FAME_6-epi-castanospermine (4TMS)
Synon: MST N: 6-epi-castanospermine (4TMS)
Synon: RI: 707871
Synon: RI MDN35 FAME: PRED
Synon: MST: A110006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A110006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001195_1S,6R,7R,8R,8aR_correct
Synon: METB N: 6-epi-castanospermine
Synon: METB KEGG: C02256
Synon: METB InChI: InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5+,6+,7+,8+/m0/s1
Synon: METB InChIKey: JDVVGAQPNNXQDW-SLBCVNJHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e0dc0908-e600-4fe5-9395-4367dbc341eb.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C20H47NO4Si4
MW: 477,934
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 64
Num Peaks: 393
 70 44; 71 39; 72 112; 76 139; 77 101; 
 78 29; 79 30; 80 173; 81 109; 82 517; 
 83 63; 84 38; 85 91; 86 46; 87 62; 
 88 21; 89 43; 90 18; 91 20; 92 30; 
 93 39; 94 116; 95 36; 96 29; 97 26; 
 98 36; 99 99; 100 76; 101 594; 102 102; 
 103 226; 104 37; 105 40; 106 76; 107 68; 
 108 57; 109 21; 110 91; 111 61; 112 32; 
 113 89; 114 94; 115 241; 116 979; 117 216; 
 118 212; 119 87; 120 22; 121 10; 122 12; 
 123 4; 124 20; 125 17; 126 38; 127 93; 
 128 236; 129 1000; 130 200; 131 297; 132 61; 
 133 516; 134 101; 135 59; 136 54; 137 10; 
 138 14; 139 17; 140 80; 141 63; 142 258; 
 143 232; 144 164; 145 47; 146 18; 150 39; 
 151 26; 152 48; 153 33; 154 52; 155 87; 
 156 175; 157 257; 158 156; 159 43; 160 13; 
 161 18; 162 8; 163 19; 164 8; 165 11; 
 166 44; 167 20; 168 75; 169 41; 170 263; 
 171 179; 172 439; 173 80; 174 30; 175 31; 
 176 10; 177 24; 178 10; 179 11; 180 59; 
 181 97; 182 218; 183 89; 184 132; 185 29; 
 186 12; 187 10; 188 10; 189 62; 190 27; 
 191 79; 192 22; 193 14; 194 17; 195 9; 
 196 21; 197 10; 198 22; 199 9; 200 35; 
 201 18; 202 29; 203 156; 204 79; 205 47; 
 206 75; 207 48; 208 199; 209 40; 210 25; 
 211 4; 212 8; 213 4; 214 46; 215 94; 
 216 58; 217 415; 218 97; 219 43; 220 9; 
 221 38; 222 13; 223 8; 224 14; 225 5; 
 226 23; 227 7; 228 16; 229 21; 230 512; 
 231 155; 232 65; 233 13; 234 3; 235 1; 
 236 1; 237 1; 238 2; 239 2; 240 10; 
 241 6; 242 17; 243 45; 244 55; 245 35; 
 246 12; 247 5; 248 2; 249 1; 250 1; 
 251 0; 252 1; 253 2; 254 7; 255 7; 
 256 116; 257 34; 258 166; 259 47; 260 32; 
 261 7; 262 3; 263 1; 264 1; 265 3; 
 266 3; 267 2; 268 7; 269 12; 270 57; 
 271 108; 272 284; 273 115; 274 40; 275 10; 
 276 2; 277 1; 278 1; 279 1; 280 4; 
 281 2; 282 20; 283 6; 284 16; 285 5; 
 286 7; 287 3; 288 7; 289 7; 290 10; 
 291 57; 292 17; 293 10; 294 9; 295 15; 
 296 38; 297 32; 298 181; 299 56; 300 26; 
 301 6; 302 3; 303 3; 304 7; 305 18; 
 306 6; 307 3; 308 1; 309 1; 310 1; 
 311 1; 312 2; 313 3; 314 5; 315 4; 
 316 3; 317 3; 318 4; 319 2; 320 2; 
 321 1; 322 0; 323 0; 324 1; 325 0; 
 326 1; 327 1; 328 1; 329 1; 330 3; 
 331 3; 332 4; 333 4; 334 2; 335 1; 
 336 1; 337 1; 338 1; 339 1; 340 1; 
 341 1; 342 1; 343 2; 344 7; 345 4; 
 346 12; 347 5; 348 3; 349 1; 350 1; 
 351 0; 352 1; 353 0; 354 0; 355 0; 
 356 1; 357 1; 358 2; 359 4; 360 33; 
 361 782; 362 276; 363 130; 364 31; 365 8; 
 366 2; 367 1; 368 0; 369 0; 370 1; 
 371 1; 372 19; 373 7; 374 10; 375 3; 
 376 1; 377 0; 378 0; 379 0; 380 0; 
 381 0; 382 0; 383 1; 384 2; 385 6; 
 386 25; 387 400; 388 194; 389 90; 390 27; 
 391 7; 392 2; 393 0; 394 0; 395 0; 
 396 0; 397 0; 398 0; 404 2; 405 2; 
 406 4; 407 2; 408 2; 409 1; 410 0; 
 411 0; 412 0; 413 0; 414 0; 420 0; 
 421 0; 422 0; 423 0; 424 0; 425 0; 
 426 0; 427 0; 428 0; 429 0; 430 0; 
 431 0; 432 0; 433 0; 434 0; 435 0; 
 436 0; 437 0; 438 0; 439 0; 440 0; 
 441 0; 442 0; 443 0; 444 0; 445 0; 
 446 0; 447 0; 448 0; 449 4; 450 2; 
 451 1; 452 0; 453 0; 454 0; 455 0; 
 456 0; 458 0; 459 0; 460 1; 461 7; 
 462 69; 463 38; 464 19; 465 6; 466 1; 
 467 0; 472 0; 473 0; 474 1; 475 5; 
 476 12; 477 44; 478 25; 479 12; 480 4; 
 481 1; 482 0; 486 0; 

Name: M000000_A110007-101-xxx_NA_208532,33_PRED_MDN35_FAME_Butylamine_2TMS
Synon: MST N: Butylamine_2TMS
Synon: RI: 208532,33
Synon: RI MDN35 FAME: PRED
Synon: MST: A110007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A110007-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/485a415f-7c2e-4533-8acb-6c92a5592d9b.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 65
Num Peaks: 53
 70 9; 71 6; 76 1; 79 5; 83 1; 
 84 3; 86 244; 87 22; 88 10; 94 8; 
 95 1; 98 4; 100 137; 101 20; 102 15; 
 103 3; 104 1; 112 3; 114 35; 115 8; 
 116 16; 117 22; 118 4; 119 1; 126 2; 
 128 339; 130 133; 131 32; 132 9; 133 2; 
 142 7; 144 11; 146 6; 158 13; 160 8; 
 161 1; 172 12; 174 1000; 175 167; 176 71; 
 177 8; 178 1; 186 4; 188 1; 200 1; 
 201 1; 202 211; 203 39; 204 16; 205 2; 
 216 1; 217 11; 218 2; 

Name: M000417_A111001-101-xxx_NA_197081,27_PRED_MDN35_FAME_Limonene, (+/-)-
Synon: MST N: Limonene, (+/-)-
Synon: RI: 197081,27
Synon: RI MDN35 FAME: PRED
Synon: MST: A111001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A111001-101-xxx_
Synon: MST SEL MASS: 93|136|121|107|91
Synon: METB: M000417_(+/-)-_preferred
Synon: METB N: (+-)-(RS)-limonene
Synon: METB N: (+/-)-limonene
Synon: METB N: 1,8-p-menthadiene
Synon: METB N: 1-methyl-4-(1-methylethenyl)cyclohexene
Synon: METB N: 1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
Synon: METB N: 4-Isopropenyl-1-methyl-1-cyclohexene
Synon: METB N: 4-isopropenyl-1-methylcyclohexene
Synon: METB N: Cajeputene
Synon: METB N: Dipentene
Synon: METB N: dl-Limonene
Synon: METB N: Kautschin
Synon: METB N: limonene
Synon: METB N: Limonene
Synon: METB N: Limonene,
Synon: METB N: Limonene, (+/-)-
Synon: METB N: p-mentha-1,8-diene
Synon: METB CAS: 138-86-3
Synon: METB KEGG: C00521
Synon: METB InChI: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3
Synon: METB InChIKey: XMGQYMWWDOXHJM-UHFFFAOYSA-N
Synon: METB CLASS: Terpenoid (Di)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4b4f06fc-8293-455d-8fd5-c970cdb001ee.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C10H16
MW: 136,234
CAS#: 138-86-3
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 66
Num Peaks: 32
 87 6; 89 31; 90 7; 91 505; 92 383; 
 93 1000; 94 437; 95 118; 96 8; 102 6; 
 103 33; 104 8; 105 107; 106 36; 107 241; 
 108 67; 109 8; 111 3; 113 1; 115 29; 
 116 7; 117 12; 118 2; 119 19; 121 210; 
 122 20; 123 3; 128 4; 131 4; 135 3; 
 136 144; 137 12; 

Name: M000888_A111002-101-xxx_NA_226207,58_TRUE_MDN35_FAME_Butanoic acid, 2-hydroxy- (2TMS)
Synon: MST N: Butanoic acid, 2-hydroxy- (2TMS)
Synon: RI: 226207,58
Synon: RI MDN35 FAME: TRUE
Synon: MST: A111002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A111002-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000888_NA_correct
Synon: METB N: 2-HB
Synon: METB N: 2-hydroxybutanoate
Synon: METB N: 2-hydroxybutanoic acid
Synon: METB N: 2-Hydroxybutyrate
Synon: METB N: 2-hydroxybutyric acid
Synon: METB N: alpha-hydroxybutanoic acid
Synon: METB N: alpha-hydroxybutyric acid
Synon: METB N: Butanoic acid, 2-hydroxy-
Synon: METB KEGG: C05984
Synon: METB InChI: InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)
Synon: METB InChIKey: AFENDNXGAFYKQO-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d79fb63a-e3de-4e19-8fd5-9e4c5a956a61.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C10H24O3Si2
MW: 248,467
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 67
Num Peaks: 108
 70 10; 71 13; 72 50; 76 19; 77 15; 
 81 101; 82 10; 83 4; 84 3; 85 20; 
 86 3; 87 32; 88 4; 89 4; 90 1; 
 91 1; 92 0; 93 1; 94 2; 95 25; 
 96 2; 97 2; 98 2; 99 24; 100 3; 
 101 34; 102 11; 103 24; 104 4; 105 11; 
 106 2; 107 1; 109 6; 110 1; 111 1; 
 113 4; 114 1; 115 50; 116 10; 117 29; 
 118 4; 119 9; 121 1; 123 0; 128 0; 
 129 9; 130 17; 131 1000; 132 132; 133 157; 
 134 19; 135 9; 140 0; 143 24; 144 3; 
 145 2; 146 1; 150 10; 151 3; 152 0; 
 153 0; 155 0; 156 0; 161 1; 163 1; 
 167 0; 168 0; 170 0; 171 0; 173 0; 
 174 0; 175 7; 176 1; 181 0; 184 0; 
 185 0; 189 5; 190 73; 191 19; 192 7; 
 193 1; 194 0; 195 0; 196 0; 198 0; 
 199 0; 201 0; 202 0; 204 1; 205 120; 
 206 27; 207 12; 208 2; 211 0; 212 0; 
 217 3; 219 11; 220 2; 221 1; 223 0; 
 224 0; 233 55; 234 11; 235 5; 236 1; 
 247 0; 248 0; 321 0; 

Name: M000000_A111004-101-xxx_NA_214306,12_PRED_MDN35_FAME_Benzaldehyde_1_1MeOX
Synon: MST N: Benzaldehyde_1_1MeOX
Synon: RI: 214306,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A111004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A111004-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f4bf3763-429c-475b-9d15-976e11fb8f88.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 68
Num Peaks: 47
 70 1; 72 3; 76 169; 77 1000; 78 514; 
 79 83; 80 13; 81 2; 82 1; 84 1; 
 85 3; 86 6; 87 6; 89 144; 90 51; 
 91 23; 92 48; 93 40; 94 4; 95 1; 
 98 1; 99 3; 100 2; 101 1; 102 20; 
 103 100; 104 182; 105 18; 106 11; 108 336; 
 109 25; 110 2; 116 3; 117 2; 118 2; 
 119 9; 120 9; 121 1; 131 3; 133 2; 
 135 635; 136 59; 137 5; 204 8; 205 1; 
 206 1; 207 2; 

Name: M000000_A111005-101-xxx_NA_216093,33_PRED_MDN35_FAME_Norvaline_1TMS
Synon: MST N: Norvaline_1TMS
Synon: RI: 216093,33
Synon: RI MDN35 FAME: PRED
Synon: MST: A111005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A111005-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1680e4e6-b0ff-4d7c-876b-6ea6d49a2825.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 69
Num Peaks: 60
 70 33; 72 1000; 76 28; 77 71; 78 6; 
 79 10; 80 5; 81 44; 82 62; 83 27; 
 84 2; 85 2; 86 2; 87 6; 88 2; 
 89 12; 90 1; 91 14; 92 3; 93 1; 
 97 3; 98 3; 99 1; 100 3; 101 2; 
 102 3; 103 31; 104 3; 105 2; 107 11; 
 108 1; 111 1; 113 4; 114 2; 115 2; 
 116 2; 117 4; 118 2; 119 1; 127 1; 
 128 22; 129 6; 130 16; 131 9; 132 2; 
 133 2; 142 1; 143 1; 144 4; 145 1; 
 146 27; 156 37; 157 12; 158 2; 159 1; 
 174 25; 175 4; 176 1; 188 5; 189 1; 

Name: M000000_A111006-101-xxx_NA_215724,52_PRED_MDN35_FAME_Unknown#sst-cgl-002
Synon: MST N: Unknown#sst-cgl-002
Synon: RI: 215724,52
Synon: RI MDN35 FAME: PRED
Synon: MST: A111006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A111006-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0640bebd-c674-45f4-a25b-06d46f6824c8.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 70
Num Peaks: 17
 70 129; 71 13; 76 68; 77 76; 79 66; 
 80 34; 81 662; 82 1000; 83 433; 84 27; 
 89 223; 90 26; 91 213; 92 14; 97 49; 
 107 115; 188 85; 

Name: M000887_A112001-101-xxx_NA_271585,25_TRUE_MDN35_FAME_Acetoacetic acid (1MEOX) (1TMS) MP
Synon: MST N: Acetoacetic acid (1MEOX) (1TMS) MP
Synon: RI: 271585,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A112001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A112001-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000887_NA_correct
Synon: METB N: 3-oxobutanoic acid
Synon: METB N: acetoacetic acid
Synon: METB N: Acetoacetic acid
Synon: METB N: beta-Ketobutyric acid
Synon: METB KEGG: C00164
Synon: METB InChI: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
Synon: METB InChIKey: WDJHALXBUFZDSR-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4c539bcb-e1c8-4cfe-ab0b-410f4f52f263.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C8H17NO3Si
MW: 203,311
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 71
Num Peaks: 141
 70 37; 71 24; 72 167; 76 73; 77 40; 
 78 14; 79 32; 80 8; 81 2; 82 96; 
 83 17; 84 28; 85 26; 86 49; 87 19; 
 88 68; 89 1000; 90 80; 91 72; 92 4; 
 93 4; 94 11; 95 2; 96 3; 97 12; 
 98 47; 99 20; 100 22; 101 89; 102 37; 
 103 67; 104 9; 105 13; 106 2; 107 6; 
 108 2; 109 2; 110 2; 111 2; 112 13; 
 113 85; 114 201; 115 33; 116 314; 117 153; 
 118 63; 119 14; 120 3; 121 1; 122 0; 
 123 1; 124 1; 125 3; 126 3; 127 4; 
 128 6; 129 6; 130 12; 131 31; 132 15; 
 133 19; 134 5; 135 2; 136 1; 137 4; 
 138 0; 139 1; 140 0; 141 1; 142 6; 
 143 2; 144 55; 145 7; 146 4; 150 3; 
 151 0; 152 1; 153 0; 154 1; 155 4; 
 156 10; 157 2; 158 2; 159 2; 160 1; 
 161 1; 162 0; 163 0; 164 1; 165 0; 
 166 0; 167 0; 168 1; 169 0; 170 1; 
 171 1; 172 95; 173 16; 174 5; 175 2; 
 176 0; 177 0; 178 0; 179 1; 181 0; 
 182 2; 184 1; 185 0; 186 0; 187 0; 
 188 280; 189 37; 190 13; 191 3; 192 0; 
 193 3; 194 1; 195 0; 196 0; 200 2; 
 202 0; 203 123; 204 16; 205 6; 206 1; 
 207 11; 208 4; 218 0; 219 0; 220 2; 
 221 5; 222 0; 223 2; 235 1; 236 0; 
 380 0; 464 0; 523 0; 548 0; 563 0; 
 592 0; 

Name: M000000_A112003-101-xxx_NA_228443,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 228443,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A112003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A112003-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6689e110-85d0-445c-8056-108724435d89.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 72
Num Peaks: 87
 70 92; 71 32; 72 256; 76 39; 77 25; 
 78 0; 79 8; 80 0; 82 2; 83 0; 
 84 62; 85 17; 86 272; 87 87; 88 24; 
 91 4; 93 0; 94 0; 98 3; 99 4; 
 100 71; 101 8; 102 81; 103 14; 104 3; 
 105 0; 107 0; 108 0; 109 0; 110 0; 
 111 1; 112 2; 113 0; 114 66; 115 0; 
 116 38; 117 123; 118 13; 119 2; 124 0; 
 126 1; 128 8; 129 0; 130 1000; 131 178; 
 132 46; 139 3; 142 11; 144 292; 145 41; 
 146 50; 150 0; 151 0; 154 1; 156 0; 
 158 12; 159 32; 160 13; 161 2; 164 0; 
 167 0; 169 0; 172 1; 173 1; 174 568; 
 175 80; 176 24; 177 2; 186 2; 187 1; 
 188 507; 189 71; 190 19; 191 0; 201 0; 
 202 2; 203 101; 204 14; 205 4; 214 0; 
 237 0; 281 0; 437 0; 465 0; 501 0; 
 516 0; 544 0; 

Name: M000000_A112004-101-xxx_NA_219346,91_PRED_MDN35_FAME_Benzaldehyde_2_1MeOX
Synon: MST N: Benzaldehyde_2_1MeOX
Synon: RI: 219346,91
Synon: RI MDN35 FAME: PRED
Synon: MST: A112004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A112004-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fc96fbeb-fbbf-41f1-98a0-8eb5d75b143d.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 73
Num Peaks: 48
 70 1; 71 1; 72 1; 76 166; 77 1000; 
 78 489; 79 84; 80 12; 81 2; 83 1; 
 84 2; 85 3; 86 4; 87 4; 88 3; 
 89 123; 90 48; 91 20; 92 48; 93 43; 
 94 4; 95 2; 97 1; 98 1; 99 3; 
 100 2; 102 23; 103 107; 104 190; 105 20; 
 106 10; 108 296; 109 23; 110 2; 112 1; 
 116 2; 117 1; 118 1; 119 8; 120 6; 
 121 1; 127 1; 131 1; 133 2; 135 676; 
 136 60; 137 4; 138 1; 

Name: M000870_A113001-101-xxx_NA_224573,19_PRED_MDN35_FAME_similar to Cyclopentasiloxane, decamethyl
Synon: MST N: similar to Cyclopentasiloxane, decamethyl
Synon: RI: 224573,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A113001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A113001-101-xxx_
Synon: MST SEL MASS: 355|267|339|323|207
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2e8fdbb8-38ed-4a8d-9dd8-38dd3c1a3271.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 74
Num Peaks: 35
 125 17; 133 29; 154 41; 162 26; 177 24; 
 179 23; 191 51; 193 59; 194 15; 203 16; 
 205 32; 207 40; 223 18; 237 19; 249 53; 
 250 18; 251 90; 252 22; 253 27; 263 17; 
 265 19; 267 1000; 268 236; 269 173; 270 26; 
 271 16; 323 46; 324 19; 339 50; 340 22; 
 355 912; 356 305; 357 206; 358 47; 359 20; 

Name: M000070_A113002-101-xxx_NA_236929,91_PRED_MDN35_FAME_Oxalic acid (2TMS)
Synon: MST N: Oxalic acid (2TMS)
Synon: RI: 236929,91
Synon: RI MDN35 FAME: PRED
Synon: MST: A113002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A113002-101-xxx_
Synon: MST SEL MASS: 219|190|175|147|133
Synon: METB: M000070_no_preferred
Synon: METB N: Ethandisaeure
Synon: METB N: ethane-1,2-dioic acid
Synon: METB N: Ethanedioic acid
Synon: METB N: H2ox
Synon: METB N: HOOCCOOH
Synon: METB N: oxalic acid
Synon: METB N: Oxalic acid
Synon: METB N: Oxalsaeure
Synon: METB CAS: 144-62-7
Synon: METB KEGG: C00209
Synon: METB MAPMAN: oxalate
Synon: METB InChI: InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
Synon: METB InChIKey: MUBZPKHOEPUJKR-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Dicarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0bf5e196-b197-4367-8cd1-178370479a2f.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C8H18O4Si2
MW: 234,397
CAS#: 18294-04-7
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 75
Num Peaks: 36
 70 108; 71 94; 72 1000; 76 67; 77 66; 
 87 109; 88 26; 89 121; 93 28; 101 78; 
 102 245; 103 213; 104 30; 105 84; 113 22; 
 115 141; 116 56; 117 234; 118 30; 119 48; 
 131 496; 132 76; 133 648; 134 92; 135 55; 
 150 98; 151 21; 175 298; 176 48; 177 25; 
 190 764; 191 131; 192 67; 219 401; 220 89; 
 221 46; 

Name: M000000_A113003-101-xxx_NA_229368,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 229368,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A113003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A113003-101-xxx_
Synon: MST SEL MASS: 165|135|91|180|105
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/65d224a3-36b4-4e4e-8696-eb208f7e4d98.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 76
Num Peaks: 95
 71 13; 76 38; 79 538; 81 7; 82 51; 
 83 26; 84 6; 87 12; 91 219; 92 30; 
 95 13; 96 13; 99 11; 105 41; 107 21; 
 109 23; 111 6; 117 44; 123 7; 128 8; 
 130 32; 131 25; 135 97; 136 16; 137 31; 
 144 10; 150 10; 151 10; 153 9; 157 9; 
 162 11; 163 39; 165 1000; 166 130; 167 51; 
 168 7; 178 8; 180 335; 181 49; 182 10; 
 184 6; 185 6; 189 10; 192 17; 198 4; 
 209 8; 217 7; 220 18; 224 5; 231 4; 
 235 9; 276 4; 281 14; 284 4; 300 5; 
 322 9; 329 5; 335 5; 344 5; 353 6; 
 355 33; 362 5; 379 6; 388 3; 390 4; 
 398 6; 399 5; 407 4; 409 6; 415 4; 
 417 5; 419 6; 422 4; 424 10; 428 6; 
 429 4; 434 5; 436 5; 442 5; 451 7; 
 465 4; 485 4; 493 3; 504 10; 510 9; 
 515 5; 520 4; 536 4; 537 4; 543 4; 
 552 9; 556 4; 563 3; 590 5; 593 6; 

Name: M000518_A113004-101-xxx_NA_233204,59_TRUE_MDN35_FAME_Sarcosine (2TMS)
Synon: MST N: Sarcosine (2TMS)
Synon: RI: 233204,59
Synon: RI MDN35 FAME: TRUE
Synon: MST: A113004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A113004-101-xxx_
Synon: MST SEL MASS: 116|190|218|86|233
Synon: METB: M000518_NA_preferred
Synon: METB N: (methylamino)acetic acid
Synon: METB N: (methylamino)ethanoic acid
Synon: METB N: Glycine, N-methyl
Synon: METB N: methylaminoacetic acid
Synon: METB N: N-methylaminoacetic acid
Synon: METB N: N-Methylglycine
Synon: METB N: Sar
Synon: METB N: sarcosine
Synon: METB N: Sarcosine
Synon: METB N: sarcosinic acid
Synon: METB CAS: 107-97-1
Synon: METB KEGG: C00213
Synon: METB InChI: InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
Synon: METB InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f9861e8b-d1b3-408c-8d43-896a407aea49.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C9H23NO2Si2
MW: 233,456
CAS#: 7364-43-4
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 77
Num Peaks: 40
 70 5; 71 8; 72 16; 76 4; 77 3; 
 84 3; 86 28; 87 12; 88 7; 94 2; 
 100 12; 101 12; 102 9; 103 8; 105 3; 
 114 4; 116 1000; 117 131; 118 47; 119 6; 
 131 16; 132 3; 133 18; 134 2; 135 2; 
 144 12; 145 3; 150 2; 175 7; 176 1; 
 190 51; 191 10; 192 5; 204 2; 218 28; 
 219 6; 220 3; 233 15; 234 3; 235 1; 

Name: M000733_A113005-101-xxx_NA_227057,02_PRED_MDN35_FAME_Octanoic acid methyl ester (FAME MIX)
Synon: MST N: Octanoic acid methyl ester (FAME MIX)
Synon: RI: 227057,02
Synon: RI MDN35 FAME: PRED
Synon: MST: A113005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A113005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000733_n-_preferred
Synon: METB N: Octanoic acid methyl ester
Synon: METB N: Octanoic acid methyl ester (FAME MIX)
Synon: METB N: Octanoic acid methyl ester, n-
Synon: METB N: Octanoic acid, methyl ester
Synon: METB CAS: 111-11-5
Synon: METB InChI: InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
Synon: METB InChIKey: JGHZJRVDZXSNKQ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1a56ee3e-501f-4327-a796-0b21c0cbd8bf.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C9H18O2
MW: 158,238
CAS#: 111-11-5
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 78
Num Peaks: 125
 70 45; 71 17; 72 4; 76 15; 77 9; 
 78 3; 79 15; 80 14; 81 14; 82 16; 
 83 81; 84 79; 85 15; 86 6; 87 1000; 
 88 97; 89 6; 91 1; 92 1; 93 2; 
 94 1; 95 1; 96 3; 97 35; 98 35; 
 99 3; 100 2; 101 158; 102 14; 107 1; 
 108 2; 109 13; 110 1; 111 3; 113 1; 
 114 0; 115 154; 116 35; 117 5; 118 1; 
 124 1; 125 4; 126 2; 127 135; 128 12; 
 129 53; 130 4; 131 0; 139 0; 142 1; 
 143 4; 151 0; 156 0; 157 0; 158 22; 
 159 2; 171 0; 186 2; 194 0; 213 0; 
 215 0; 227 0; 228 0; 229 0; 230 0; 
 244 0; 263 0; 265 0; 273 0; 279 0; 
 284 0; 285 0; 301 0; 302 0; 303 0; 
 311 0; 318 0; 319 0; 325 0; 327 0; 
 329 0; 335 0; 349 0; 352 0; 361 0; 
 362 0; 367 0; 371 0; 373 0; 374 0; 
 380 0; 383 0; 385 0; 398 0; 402 0; 
 413 0; 421 0; 424 0; 430 0; 440 0; 
 444 0; 445 0; 450 0; 482 0; 503 0; 
 506 0; 510 0; 513 0; 515 0; 516 0; 
 521 0; 524 0; 525 0; 526 0; 531 0; 
 544 0; 566 0; 571 0; 573 0; 577 0; 
 579 0; 584 0; 591 0; 593 0; 594 0; 

Name: M000450_A113006-101-xxx_NA_234980,22_PRED_MDN35_FAME_Valeric acid, 2-oxo- (1MEOX) (1TMS) BP
Synon: MST N: Valeric acid, 2-oxo- (1MEOX) (1TMS) BP
Synon: RI: 234980,22
Synon: RI MDN35 FAME: PRED
Synon: MST: A113006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A113006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000450_n-_correct
Synon: METB N: 2-ketopentanoic acid
Synon: METB N: 2-oxopentanoic acid
Synon: METB N: 2-Oxopentanoic acid
Synon: METB N: 2-Oxovalerate
Synon: METB N: 2-oxovaleric acid
Synon: METB N: alpha-Ketovaleric acid
Synon: METB N: Valeric acid, 2-oxo-
Synon: METB CAS: 1821-02-9
Synon: METB KEGG: C06255
Synon: METB InChI: InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
Synon: METB InChIKey: KDVFRMMRZOCFLS-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/85b682ff-0f40-43af-a4c3-9f164a988f7b.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C9H19NO3Si
MW: 217,338
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 79
Num Peaks: 189
 70 97; 71 121; 72 98; 76 21; 77 26; 
 78 3; 79 3; 80 0; 81 1; 82 4; 
 83 8; 84 83; 85 13; 86 18; 87 12; 
 88 7; 89 1000; 90 83; 91 42; 92 2; 
 93 1; 94 0; 95 1; 96 58; 97 4; 
 98 12; 99 133; 100 252; 101 20; 102 6; 
 103 6; 104 1; 107 0; 108 0; 109 0; 
 110 0; 112 4; 113 1; 114 15; 115 43; 
 116 19; 117 22; 118 3; 124 0; 125 1; 
 126 6; 127 6; 128 6; 129 1; 130 2; 
 139 0; 140 1; 141 0; 142 6; 143 4; 
 144 4; 152 0; 155 0; 156 0; 157 0; 
 158 19; 159 4; 167 0; 169 0; 170 1; 
 171 0; 172 0; 174 1; 177 2; 181 0; 
 186 94; 187 14; 188 4; 189 142; 190 19; 
 191 6; 192 0; 202 25; 203 3; 204 1; 
 214 0; 216 0; 218 0; 219 0; 229 0; 
 230 0; 232 0; 241 0; 243 0; 244 0; 
 245 0; 246 0; 247 0; 248 0; 249 0; 
 257 0; 258 0; 259 0; 261 0; 262 0; 
 266 0; 273 0; 276 0; 280 0; 287 0; 
 296 0; 300 0; 302 0; 305 0; 307 0; 
 309 0; 314 0; 318 0; 320 0; 327 0; 
 329 0; 336 0; 337 0; 344 0; 351 0; 
 360 0; 362 0; 367 0; 373 0; 379 0; 
 380 0; 387 0; 389 0; 390 0; 392 0; 
 395 0; 399 0; 402 0; 404 0; 406 0; 
 412 0; 413 0; 414 0; 415 0; 421 0; 
 425 0; 429 0; 433 0; 436 0; 438 0; 
 439 0; 441 0; 443 0; 445 0; 446 0; 
 471 0; 473 0; 474 0; 476 0; 477 0; 
 478 0; 479 0; 486 0; 490 0; 499 0; 
 502 0; 508 0; 510 0; 512 0; 514 0; 
 516 0; 523 0; 528 0; 531 0; 533 0; 
 538 0; 540 0; 544 0; 550 0; 553 0; 
 554 0; 555 0; 561 0; 563 0; 565 0; 
 567 0; 570 0; 571 0; 572 0; 573 0; 
 586 0; 588 0; 590 0; 596 0; 

Name: M000000_A113007-101-xxx_NA_227152,08_PRED_MDN35_FAME_Unknown#bth-pae-010
Synon: MST N: Unknown#bth-pae-010
Synon: RI: 227152,08
Synon: RI MDN35 FAME: PRED
Synon: MST: A113007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A113007-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/47927f47-6544-496c-94b9-427f07b76e01.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 80
Num Peaks: 121
 70 22; 71 15; 76 61; 77 73; 78 24; 
 79 22; 80 5; 82 6; 84 25; 86 17; 
 87 6; 88 3; 89 4; 92 13; 93 6; 
 94 9; 97 9; 98 8; 99 28; 100 40; 
 105 15; 106 7; 108 12; 109 4; 111 9; 
 112 5; 113 10; 115 195; 116 62; 117 20; 
 118 10; 119 11; 122 2; 128 8; 129 11; 
 130 28; 131 23; 132 27; 133 16; 135 7; 
 141 6; 142 30; 143 24; 144 4; 150 8; 
 155 4; 156 5; 158 15; 159 7; 162 2; 
 164 2; 166 2; 170 3; 171 31; 172 16; 
 174 4; 176 4; 178 2; 181 1; 188 52; 
 189 15; 190 6; 191 8; 192 3; 193 4; 
 194 2; 197 1; 199 3; 202 1; 204 179; 
 205 46; 206 26; 207 7; 209 2; 211 1; 
 212 1; 213 5; 214 1; 216 5; 217 4; 
 220 1; 223 3; 224 1; 226 1; 229 17; 
 230 6; 231 3; 233 1; 237 1; 239 1; 
 240 1; 241 1; 243 1; 245 1000; 246 250; 
 247 128; 248 22; 249 7; 252 1; 258 1; 
 259 2; 260 27; 261 7; 263 3; 264 2; 
 267 2; 270 1; 272 1; 273 1; 274 1; 
 277 1; 284 1; 287 1; 291 1; 301 1; 
 304 1; 322 1; 336 1; 341 1; 356 1; 
 397 1; 

Name: M000031_A114001-101-xxx_NA_226792,3_TRUE_MDN35_FAME_Glycine (2TMS)
Synon: MST N: Glycine (2TMS)
Synon: RI: 226792,3
Synon: RI MDN35 FAME: TRUE
Synon: MST: A114001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A114001-101-xxx_
Synon: MST SEL MASS: 102|147|204|176|86
Synon: METB: M000031_no_preferred
Synon: METB N: Acetic acid, amino-
Synon: METB N: aminoacetic acid
Synon: METB N: Aminoacetic acid
Synon: METB N: Aminoessigsaeure
Synon: METB N: Aminoethanoate
Synon: METB N: aminoethanoic acid
Synon: METB N: G
Synon: METB N: Gly
Synon: METB N: Glycin
Synon: METB N: glycine
Synon: METB N: Glycine
Synon: METB N: Glycocoll
Synon: METB N: Glykokoll
Synon: METB N: Glyzin
Synon: METB N: H2N-CH2-COOH
Synon: METB N: Hgly
Synon: METB N: Leimzucker
Synon: METB CAS: 56-40-6
Synon: METB KEGG: C00037
Synon: METB MAPMAN: glycine
Synon: METB InChI: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
Synon: METB InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cc91040a-84cd-4eb3-ab09-36b8eafd9447.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C8H21NO2Si2
MW: 219,429
CAS#: 7364-42-3
Comment: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 82
Num Peaks: 30
 70 9; 72 35; 81 9; 86 32; 87 28; 
 88 8; 100 13; 101 11; 102 1000; 103 134; 
 104 41; 105 7; 114 3; 115 7; 117 14; 
 118 3; 119 4; 130 7; 131 25; 132 11; 
 133 18; 134 3; 135 2; 174 3; 176 51; 
 177 8; 178 4; 204 56; 205 10; 206 5; 

Name: M000000_A114002-101-xxx_NA_256302,8_TRUE_MDN35_FAME_NA114002 (classified unknown)
Synon: MST N: NA114002 (classified unknown)
Synon: RI: 256302,8
Synon: RI MDN35 FAME: TRUE
Synon: MST: A114002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A114002-101-xxx_
Synon: MST SEL MASS: 235|220|133|147|160
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0f3d1985-dba7-4525-92f5-cef822a2a08f.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
MW: 235,000
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 83
Num Peaks: 61
 70 213; 71 47; 72 649; 76 25; 77 14; 
 86 471; 87 66; 88 108; 89 322; 90 30; 
 91 16; 100 575; 101 61; 102 88; 103 283; 
 104 37; 105 39; 113 10; 114 14; 115 61; 
 116 39; 117 92; 118 35; 119 73; 120 10; 
 121 6; 129 4; 130 40; 131 211; 133 1000; 
 134 141; 135 72; 136 6; 144 17; 146 339; 
 150 22; 151 5; 158 15; 160 231; 161 35; 
 162 79; 163 46; 164 10; 174 87; 175 19; 
 176 9; 188 9; 190 116; 191 22; 192 10; 
 205 86; 206 22; 207 9; 220 417; 221 73; 
 222 35; 223 4; 235 350; 236 65; 237 29; 
 238 4; 

Name: M000419_A114003-101-xxx_NA_283546,44_PRED_MDN35_FAME_Pyridine, 3-hydroxy- (1TMS)
Synon: MST N: Pyridine, 3-hydroxy- (1TMS)
Synon: RI: 283546,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A114003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A114003-101-xxx_
Synon: MST SEL MASS: 152|167|136|122|92
Synon: METB: M000419_NA_preferred
Synon: METB N: 3-hydroxypyridine
Synon: METB N: 3-Hydroxypyridine
Synon: METB N: Pyridine, 3-hydroxy-
Synon: METB CAS: 109-00-2
Synon: METB InChI: InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
Synon: METB InChIKey: GRFNBEZIAWKNCO-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e5053831-f47e-4dfc-8549-b5624e8cbfee.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C8H13NOSi
MW: 167,281
CAS#: 41571-88-4
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 84
Num Peaks: 54
 70 15; 76 60; 77 17; 78 98; 79 20; 
 80 10; 81 12; 83 14; 84 11; 85 15; 
 86 11; 87 2; 89 8; 90 3; 91 6; 
 92 52; 93 26; 94 28; 95 19; 96 17; 
 97 24; 98 12; 99 20; 100 18; 104 2; 
 106 20; 107 7; 108 10; 109 10; 110 7; 
 111 23; 112 5; 120 3; 122 68; 123 9; 
 124 21; 125 33; 126 12; 132 12; 133 5; 
 134 32; 135 23; 136 54; 137 15; 138 8; 
 150 159; 151 28; 152 1000; 153 166; 154 50; 
 165 2; 167 390; 168 55; 169 15; 

Name: M000665_A114004-101-xxx_NA_241244,02_PRED_MDN35_FAME_Butyro-1,4-lactam (1TMS)
Synon: MST N: Butyro-1,4-lactam (1TMS)
Synon: RI: 241244,02
Synon: RI MDN35 FAME: PRED
Synon: MST: A114004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A114004-101-xxx_
Synon: MST SEL MASS: 142|157|100|112|75
Synon: METB: M000665_no_preferred
Synon: METB N: 2-Pyrrolidinone
Synon: METB N: 2-Pyrrolidinone, 3-amino-
Synon: METB N: Butyro-1,4-lactam
Synon: METB N: Butyro-1,4-lactam, 2-amino-
Synon: METB N: Butyrolactam
Synon: METB CAS: 616-45-5
Synon: METB InChI: InChI=1S/C4H8N2O/c5-3-1-2-6-4(3)7/h3H,1-2,5H2,(H,6,7)
Synon: METB InChIKey: YNDAMDVOGKACTP-UHFFFAOYSA-N
Synon: METB CLASS: Lactam
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8e8fe6bf-d6c5-4004-94ee-17f1eda45cfc.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C7H15NOSi
MW: 157,286
CAS#: 14468-90-7
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 85
Num Peaks: 34
 70 25; 71 13; 72 31; 76 11; 77 6; 
 79 7; 82 11; 84 10; 85 18; 86 32; 
 87 5; 97 5; 98 17; 100 161; 101 16; 
 102 6; 112 21; 113 6; 114 4; 115 15; 
 116 4; 124 3; 126 9; 128 6; 140 17; 
 142 1000; 143 111; 144 37; 156 46; 157 180; 
 158 22; 159 6; 267 5; 355 4; 

Name: M000420_A114005-101-xxx_NA_235895,11_PRED_MDN35_FAME_Valeric acid, 3-hydroxy-3-methyl- (1TMS)
Synon: MST N: Valeric acid, 3-hydroxy-3-methyl- (1TMS)
Synon: RI: 235895,11
Synon: RI MDN35 FAME: PRED
Synon: MST: A114005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A114005-101-xxx_
Synon: MST SEL MASS: 89|189|175|131|105
Synon: METB: M000420_NA_preferred
Synon: METB N: Valeric acid, 3-hydroxy-3-methyl-
Synon: METB CAS: 150-96-9
Synon: METB InChI: InChI=1S/C6H12O3/c1-3-6(2,9)4-5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
Synon: METB InChIKey: KEGHVPSZIWXTPY-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a5ce5520-5be3-484c-b8c3-91e05d26c06d.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C9H19O3Si
MW: 203,331
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 86
Num Peaks: 64
 85 36; 86 9; 87 12; 88 7; 89 1000; 
 90 89; 91 54; 92 1; 93 3; 97 4; 
 98 1; 99 34; 100 3; 101 54; 102 11; 
 103 11; 104 1; 105 75; 106 9; 107 3; 
 111 1; 113 8; 114 17; 115 33; 116 6; 
 117 78; 118 7; 119 2; 121 1; 126 2; 
 127 4; 129 28; 130 9; 131 260; 132 31; 
 133 190; 134 23; 135 6; 136 1; 143 20; 
 144 27; 145 6; 146 4; 157 24; 158 4; 
 159 22; 160 3; 167 1; 169 2; 171 2; 
 173 11; 174 1; 175 105; 176 14; 177 4; 
 178 1; 184 2; 187 1; 189 221; 190 32; 
 191 10; 247 1; 478 1; 585 1; 

Name: M000421_A114006-101-xxx_NA_235945,08_PRED_MDN35_FAME_Maleimide, N-ethyl-
Synon: MST N: Maleimide, N-ethyl-
Synon: RI: 235945,08
Synon: RI MDN35 FAME: PRED
Synon: MST: A114006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A114006-101-xxx_
Synon: MST SEL MASS: 110|125|96|82|54
Synon: METB: M000421_NA_preferred
Synon: METB N: 1-ethyl-1H-pyrrole-2,5-dione
Synon: METB N: 1H-Pyrrole-2,5-dione, 1-ethyl-
Synon: METB N: Ethylmaleimide
Synon: METB N: Maleimide, N-ethyl-
Synon: METB N: NEM
Synon: METB N: N-ethylmaleimide
Synon: METB CAS: 128-53-0
Synon: METB KEGG: C02441
Synon: METB InChI: InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3
Synon: METB InChIKey: HDFGOPSGAURCEO-UHFFFAOYSA-N
Synon: METB CLASS: Amide (Imide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/de20dc46-56e1-4b9f-9672-bec86021264f.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C6H7NO2
MW: 125,126
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 87
Num Peaks: 10
 96 51; 97 14; 98 12; 110 1000; 111 54; 
 112 4; 124 10; 125 415; 126 26; 127 2; 

Name: M000000_A114008-101-xxx_NA_244899,06_PRED_MDN35_FAME_NA114008
Synon: MST N: NA114008
Synon: RI: 244899,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A114008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A114008-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9fe0376e-8421-49be-99e6-d12ad4a76644.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 88
Num Peaks: 59
 70 32; 71 31; 72 106; 76 149; 77 389; 
 78 23; 79 14; 81 13; 82 6; 83 1; 
 84 123; 85 9; 86 3; 89 1000; 90 85; 
 91 60; 92 1; 93 12; 95 2; 96 25; 
 98 1; 99 3; 100 63; 101 9; 102 1; 
 103 2; 104 5; 105 0; 106 0; 111 0; 
 115 0; 117 2; 119 1; 128 10; 129 14; 
 130 4; 131 29; 132 5; 133 23; 135 2; 
 140 1; 144 5; 145 2; 146 1; 150 53; 
 151 9; 168 96; 169 4; 170 5; 192 8; 
 193 2; 194 1; 198 3; 207 6; 224 0; 
 240 3; 260 29; 261 2; 262 0; 

Name: M000000_A114009-101-xxx_NA_243126,56_PRED_MDN35_FAME_NA114009
Synon: MST N: NA114009
Synon: RI: 243126,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A114009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A114009-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/829cd4f7-fc6c-4a4a-abb9-e655a8703ca1.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 89
Num Peaks: 448
 70 14; 71 24; 72 73; 76 47; 77 245; 
 78 19; 79 16; 80 2; 81 7; 82 6; 
 83 2; 84 74; 85 10; 86 5; 87 4; 
 88 3; 89 1000; 90 91; 91 58; 92 5; 
 93 11; 94 2; 95 2; 96 4; 97 1; 
 98 2; 99 3; 100 46; 101 10; 102 4; 
 103 8; 104 12; 105 10; 106 3; 107 3; 
 108 3; 109 2; 110 1; 111 2; 112 2; 
 113 5; 114 1; 115 7; 116 4; 117 7; 
 118 3; 119 4; 120 3; 121 2; 122 1; 
 123 1; 124 0; 125 1; 126 1; 127 2; 
 128 12; 129 14; 130 7; 131 29; 132 11; 
 133 26; 134 4; 135 6; 136 1; 137 3; 
 138 1; 139 1; 140 5; 141 1; 142 2; 
 143 3; 144 10; 145 8; 146 5; 150 63; 
 151 13; 152 2; 153 3; 154 1; 155 1; 
 156 1; 157 0; 158 2; 159 1; 160 1; 
 161 4; 162 1; 163 2; 164 1; 165 2; 
 166 0; 167 1; 168 90; 169 10; 170 7; 
 171 1; 172 2; 173 1; 174 3; 175 1; 
 176 2; 177 1; 178 1; 179 0; 180 0; 
 181 0; 182 1; 183 1; 184 0; 185 0; 
 186 0; 187 0; 188 3; 189 1; 190 0; 
 191 1; 192 16; 193 7; 194 3; 195 1; 
 196 1; 197 0; 198 11; 199 2; 200 1; 
 201 0; 203 0; 204 0; 205 0; 206 0; 
 207 7; 208 2; 209 1; 210 1; 211 0; 
 212 0; 214 0; 215 0; 216 0; 217 0; 
 218 0; 219 0; 220 0; 221 2; 222 2; 
 223 1; 224 5; 225 1; 226 0; 227 0; 
 228 0; 229 0; 230 0; 231 0; 232 0; 
 233 0; 234 0; 235 0; 236 0; 237 0; 
 238 0; 239 1; 240 11; 241 2; 242 1; 
 243 0; 244 0; 246 0; 247 0; 248 0; 
 249 0; 250 0; 251 1; 252 0; 253 0; 
 254 0; 255 0; 256 0; 257 0; 258 0; 
 259 0; 260 38; 261 9; 262 4; 263 1; 
 264 1; 265 1; 266 0; 267 1; 268 0; 
 269 0; 271 0; 273 0; 274 0; 275 0; 
 276 0; 277 0; 278 0; 279 0; 280 0; 
 281 2; 282 1; 283 1; 284 0; 285 0; 
 286 0; 287 0; 288 0; 289 0; 290 0; 
 291 0; 292 0; 293 0; 294 0; 295 0; 
 296 0; 297 0; 298 0; 299 0; 301 0; 
 302 0; 304 0; 305 0; 306 0; 307 0; 
 309 0; 311 0; 312 0; 313 0; 314 0; 
 315 0; 316 0; 321 0; 322 0; 323 0; 
 324 0; 325 0; 326 0; 327 1; 328 0; 
 329 0; 330 0; 333 0; 334 0; 335 0; 
 336 0; 339 0; 340 0; 341 1; 342 0; 
 343 0; 344 0; 345 0; 346 0; 348 0; 
 349 0; 350 0; 351 0; 352 0; 353 0; 
 354 0; 355 1; 356 0; 357 0; 358 0; 
 361 0; 362 0; 364 0; 365 0; 366 0; 
 367 0; 368 0; 369 0; 370 0; 371 0; 
 372 0; 373 0; 374 0; 375 0; 376 0; 
 378 0; 379 0; 380 0; 381 0; 382 0; 
 383 0; 384 0; 385 0; 386 0; 387 0; 
 388 0; 389 0; 393 0; 394 0; 398 0; 
 399 0; 400 0; 401 1; 402 0; 403 0; 
 404 0; 409 0; 410 0; 412 0; 413 0; 
 414 0; 415 1; 416 1; 417 0; 418 0; 
 419 0; 420 0; 421 0; 422 0; 423 0; 
 425 0; 426 0; 429 0; 430 0; 432 0; 
 433 0; 436 0; 437 0; 439 0; 440 0; 
 441 0; 444 0; 445 0; 446 0; 447 0; 
 448 0; 449 0; 450 0; 451 0; 452 0; 
 453 0; 455 0; 456 0; 457 0; 459 0; 
 461 0; 462 0; 463 0; 464 0; 465 0; 
 466 0; 468 0; 469 0; 470 0; 472 0; 
 473 0; 474 0; 475 0; 476 0; 477 0; 
 478 0; 479 0; 482 0; 484 0; 485 0; 
 486 0; 488 0; 489 0; 490 0; 491 0; 
 492 0; 493 0; 494 0; 495 0; 496 0; 
 497 0; 498 0; 499 0; 500 0; 501 0; 
 502 0; 503 0; 504 0; 505 0; 507 0; 
 508 0; 509 0; 510 0; 512 0; 516 0; 
 518 0; 519 0; 521 0; 522 0; 523 0; 
 524 0; 525 0; 526 0; 527 0; 528 0; 
 529 0; 531 0; 532 0; 534 0; 535 0; 
 536 0; 537 0; 539 0; 542 0; 544 0; 
 545 0; 547 0; 548 0; 549 0; 550 0; 
 551 0; 552 0; 553 0; 555 0; 556 0; 
 557 0; 558 0; 560 0; 561 0; 562 0; 
 563 0; 564 0; 565 0; 566 0; 567 0; 
 568 0; 569 0; 571 0; 572 0; 576 0; 
 577 0; 578 0; 579 0; 580 0; 581 0; 
 582 0; 584 0; 585 0; 586 0; 587 0; 
 588 0; 589 0; 592 0; 593 0; 595 0; 
 597 0; 599 0; 600 0; 

Name: M000000_A114012-101-xxx_NA_235540,66_PRED_MDN35_FAME_Unknown#sst-cgl-D05
Synon: MST N: Unknown#sst-cgl-D05
Synon: RI: 235540,66
Synon: RI MDN35 FAME: PRED
Synon: MST: A114012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A114012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/277f42e6-eb67-4e47-8cb8-428a29aa2e4b.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 90
Num Peaks: 35
 70 35; 86 20; 89 415; 90 32; 91 29; 
 100 556; 101 149; 102 58; 114 53; 116 29; 
 117 1000; 118 108; 119 47; 130 26; 133 91; 
 144 29; 146 26; 158 32; 163 20; 174 15; 
 188 76; 190 155; 191 184; 192 35; 204 38; 
 216 15; 217 20; 232 523; 233 102; 234 47; 
 248 304; 249 67; 250 29; 263 29; 483 6; 

Name: M000000_A114013-101-xxx_NA_239630,14_PRED_MDN35_FAME_Unknown#sst-cgl-D07
Synon: MST N: Unknown#sst-cgl-D07
Synon: RI: 239630,14
Synon: RI MDN35 FAME: PRED
Synon: MST: A114013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A114013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/644711fe-9b67-493c-87fe-fc727a0502ba.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 91
Num Peaks: 98
 70 37; 76 32; 78 23; 79 27; 80 14; 
 81 51; 82 30; 84 71; 85 11; 86 160; 
 87 15; 91 52; 92 16; 94 9; 98 155; 
 99 11; 100 49; 101 30; 102 15; 105 14; 
 106 43; 107 51; 108 9; 110 262; 111 23; 
 112 10; 113 69; 114 7; 115 39; 118 23; 
 120 4; 123 6; 124 6; 125 11; 127 12; 
 128 46; 129 17; 130 24; 131 310; 135 45; 
 137 6; 138 7; 139 17; 140 18; 144 7; 
 145 9; 146 10; 150 1000; 151 69; 152 22; 
 154 15; 156 13; 160 4; 167 8; 170 7; 
 182 28; 189 3; 197 412; 198 72; 199 28; 
 201 9; 203 25; 205 5; 210 5; 219 3; 
 221 7; 223 23; 224 53; 227 2; 231 5; 
 237 3; 239 3; 240 4; 244 2; 246 5; 
 251 149; 252 15; 253 9; 262 2; 264 3; 
 266 52; 267 8; 268 5; 269 3; 281 7; 
 284 3; 301 2; 356 2; 358 2; 360 2; 
 369 2; 380 2; 382 2; 386 2; 391 2; 
 471 2; 494 2; 569 2; 

Name: M001233_A114014-101-xxx_NA_236055,83_PRED_MDN35_FAME_Furan-2-carboxylic acid (1TMS)
Synon: MST N: Furan-2-carboxylic acid (1TMS)
Synon: RI: 236055,83
Synon: RI MDN35 FAME: PRED
Synon: MST: A114014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A114014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001233_NA_correct
Synon: METB N: 2-carboxyfuran
Synon: METB N: 2-Furancarboxylic acid
Synon: METB N: 2-furanoic acid
Synon: METB N: 2-furoic acid
Synon: METB N: acide 2-furoique
Synon: METB N: acido 2-furoico
Synon: METB N: alpha-furancarboxylic acid
Synon: METB N: alpha-furoic acid
Synon: METB N: Furan-2-carbonsaeure
Synon: METB N: furan-2-carboxylic acid
Synon: METB N: Furan-2-carboxylic acid
Synon: METB N: Pyromucic acid
Synon: METB KEGG: C01546
Synon: METB InChI: InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
Synon: METB InChIKey: SMNDYUVBFMFKNZ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/528852e1-8b17-4a42-a0cb-28ffd544453b.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 92
Num Peaks: 42
 70 9; 71 11; 77 6; 81 2; 85 12; 
 93 0; 95 333; 96 29; 97 33; 98 14; 
 99 39; 104 1; 108 0; 109 7; 111 5; 
 112 5; 114 12; 115 8; 116 1; 125 1000; 
 126 94; 127 28; 128 1; 133 20; 140 0; 
 155 1; 161 0; 163 0; 169 457; 170 38; 
 171 19; 177 1; 183 2; 184 69; 185 5; 
 207 2; 219 1; 249 1; 268 0; 343 0; 
 466 0; 581 0; 

Name: M000000_A115001-101-xxx_NA_246539_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 246539
Synon: RI MDN35 FAME: PRED
Synon: MST: A115001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A115001-101-xxx_
Synon: MST SEL MASS: 174|142|216|100|86
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/756b6d85-e691-472b-bd12-48bfa7599ca3.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 93
Num Peaks: 48
 70 16; 71 10; 72 47; 84 1; 85 13; 
 86 736; 87 63; 88 37; 99 8; 100 349; 
 101 44; 102 49; 103 3; 113 16; 114 18; 
 115 14; 116 33; 117 38; 118 9; 126 4; 
 128 8; 129 1; 130 141; 131 47; 132 10; 
 142 223; 143 25; 144 18; 146 10; 156 1; 
 158 16; 160 123; 161 16; 162 6; 172 8; 
 174 1000; 175 187; 176 79; 177 11; 178 4; 
 200 1; 214 3; 216 93; 217 16; 218 4; 
 231 10; 233 3; 282 1; 

Name: M000000_A115002-101-xxx_NA_234269,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 234269,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A115002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A115002-101-xxx_
Synon: MST SEL MASS: 177|219|234|116|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/29d7b4a0-234d-46c0-89c6-5a7827b8f71a.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 94
Num Peaks: 40
 71 23; 72 45; 76 32; 77 18; 81 131; 
 82 18; 85 18; 87 172; 88 54; 99 14; 
 101 163; 102 100; 103 172; 104 18; 105 18; 
 115 50; 116 253; 117 68; 118 14; 119 18; 
 129 95; 131 104; 133 176; 134 14; 135 14; 
 143 14; 145 14; 150 32; 157 14; 163 23; 
 177 1000; 178 163; 179 81; 191 14; 204 18; 
 217 18; 219 724; 220 113; 221 68; 232 14; 

Name: M000422_A115003-101-xxx_NA_279072,84_PRED_MDN35_FAME_Benzylalcohol (1TMS)
Synon: MST N: Benzylalcohol (1TMS)
Synon: RI: 279072,84
Synon: RI MDN35 FAME: PRED
Synon: MST: A115003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A115003-101-xxx_
Synon: MST SEL MASS: 165|135|91|180|105
Synon: METB: M000422_NA_preferred
Synon: METB N: (hydroxymethyl)benzene
Synon: METB N: alcoholum benzylicum
Synon: METB N: alcool benzylique
Synon: METB N: alpha-Hydroxytoluene
Synon: METB N: alpha-toluenol
Synon: METB N: benzenecarbinol
Synon: METB N: Benzenemethanol
Synon: METB N: benzyl alcohol
Synon: METB N: Benzyl alcohol
Synon: METB N: Benzyl Alcohole
Synon: METB N: Benzylalkohol
Synon: METB N: benzylic alcohol
Synon: METB N: Hydroxymethylbenzene
Synon: METB N: Phenylcarbinol
Synon: METB N: phenylmethanol
Synon: METB N: phenylmethyl alcohol
Synon: METB CAS: 100-51-6
Synon: METB KEGG: C00556
Synon: METB MAPMAN: benzylalcohol
Synon: METB InChI: InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Synon: METB InChIKey: WVDDGKGOMKODPV-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2d367f6b-d827-4ab7-8bda-5c6c7315af7f.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C10H16OSi
MW: 180,319
CAS#: 14642-79-6
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 95
Num Peaks: 45
 77 105; 78 122; 89 48; 90 11; 91 1000; 
 92 76; 98 7; 100 8; 102 4; 103 13; 
 104 3; 105 25; 116 33; 117 6; 118 5; 
 119 2; 132 21; 133 2; 135 643; 136 79; 
 137 25; 146 39; 158 1; 165 715; 166 82; 
 167 22; 179 26; 180 67; 181 9; 188 3; 
 204 8; 240 5; 264 9; 294 5; 337 6; 
 341 15; 343 2; 363 9; 373 5; 391 5; 
 439 5; 465 1; 483 9; 524 6; 546 8; 

Name: M000423_A115004-101-xxx_NA_245096,62_TRUE_MDN35_FAME_Propane-1,3-diol, 2-amino-2-methyl- (2TMS)
Synon: MST N: Propane-1,3-diol, 2-amino-2-methyl- (2TMS)
Synon: RI: 245096,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A115004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A115004-101-xxx_
Synon: MST SEL MASS: 146|130|205|115|103
Synon: METB: M000423_NA_preferred
Synon: METB N: 1,1-di(hydroxymethyl)ethylamine
Synon: METB N: 2-Amino-2-methyl-1,3-propandiol
Synon: METB N: 2-amino-2-methyl-1,3-propanediol
Synon: METB N: 2-Amino-2-methyl-1,3-propanediol
Synon: METB N: 2-amino-2-methylpropane-1,3-diol
Synon: METB N: Aminomethyl propanediol
Synon: METB N: AMPD
Synon: METB N: isobutandiol-2-amine
Synon: METB N: pentaerythritol dichlorohydrin
Synon: METB N: Propan-1,3-diol, 2-amino-2-methyl-
Synon: METB N: Propan-1,3-diol, 2-methyl-2-amino-
Synon: METB CAS: 115-69-5
Synon: METB KEGG: C11260
Synon: METB InChI: InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3
Synon: METB InChIKey: UXFQFBNBSPQBJW-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/da80e6fa-b54d-4266-bd1b-ea17dd46e490.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C10H27NO2Si2
MW: 249,498
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 96
Num Peaks: 114
 70 31; 71 11; 72 38; 76 91; 77 37; 
 78 4; 79 5; 80 0; 81 1; 83 2; 
 84 8; 85 21; 86 13; 87 12; 88 22; 
 89 23; 90 13; 91 2; 92 1; 93 1; 
 94 1; 95 1; 96 2; 97 2; 98 7; 
 99 11; 100 38; 101 16; 102 15; 103 51; 
 104 26; 105 6; 106 1; 107 1; 110 1; 
 111 2; 112 9; 113 8; 114 57; 115 114; 
 116 31; 117 25; 118 5; 119 5; 120 1; 
 121 1; 122 0; 124 0; 125 1; 126 1; 
 127 4; 128 7; 129 23; 130 732; 131 100; 
 132 36; 133 25; 134 5; 135 2; 136 1; 
 137 1; 138 1; 139 1; 140 2; 141 1; 
 142 5; 143 4; 144 25; 145 15; 146 1000; 
 150 2; 151 1; 157 1; 158 1; 159 0; 
 160 0; 161 1; 162 0; 163 0; 170 0; 
 174 1; 175 1; 176 2; 177 2; 184 0; 
 185 0; 186 0; 188 0; 189 3; 190 1; 
 191 2; 192 0; 193 0; 199 0; 201 1; 
 202 0; 204 1; 205 24; 206 4; 207 2; 
 208 0; 209 0; 217 5; 218 2; 222 0; 
 231 1; 232 1; 233 0; 234 1; 235 0; 
 251 0; 252 0; 557 0; 583 0; 

Name: M000448_A115005-101-xxx_NA_245172,16_PRED_MDN35_FAME_Pentanoic acid, 2-propyl- (1TMS)
Synon: MST N: Pentanoic acid, 2-propyl- (1TMS)
Synon: RI: 245172,16
Synon: RI MDN35 FAME: PRED
Synon: MST: A115005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A115005-101-xxx_
Synon: MST SEL MASS: 201|174|145|129|117
Synon: METB: M000448_NA_preferred
Synon: METB N: 2,2 Di-n-propylacetic acid
Synon: METB N: Pentanoic acid, 2-propyl-
Synon: METB N: Valproic acid
Synon: METB CAS: 99-66-1
Synon: METB KEGG: C07185
Synon: METB InChI: InChI=1S/C8H16O2.C7H17NO5/c1-3-5-7(6-4-2)8(9)10;1-8-2-4(10)6(12)7(13)5(11)3-9/h7H,3-6H2,1-2H3,(H,9,10);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
Synon: METB InChIKey: ZGZYLBZPKMNKGH-WZTVWXICSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5eb57239-ee46-487f-9c23-308ae8ae5633.aspx
Synon: GMD VERS: 21.Nov.2011 21:54 hummel
Formula: C11H24O2Si
MW: 216,393
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 97
Num Peaks: 46
 85 138; 86 20; 90 9; 93 15; 96 4; 
 97 138; 98 83; 99 120; 100 20; 103 32; 
 105 54; 109 89; 110 22; 111 5; 112 1; 
 113 41; 115 13; 118 14; 119 19; 125 13; 
 127 19; 128 2; 129 1000; 130 109; 131 62; 
 132 11; 140 69; 141 10; 143 48; 145 730; 
 146 99; 157 60; 158 3; 159 54; 171 51; 
 172 3; 173 21; 174 428; 175 44; 176 14; 
 183 26; 187 42; 201 721; 202 103; 203 17; 
 348 2; 

Name: M000000_A115010-101-xxx_NA_240630,88_PRED_MDN35_FAME_Unknown#sst-cgl-003
Synon: MST N: Unknown#sst-cgl-003
Synon: RI: 240630,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A115010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A115010-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e696cc50-d520-4573-8ad6-1237b291a4e3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 98
Num Peaks: 8
 72 35; 87 1000; 88 61; 89 72; 103 173; 
 116 149; 129 59; 159 53; 

Name: M000000_A115011-101-xxx_NA_244906,81_PRED_MDN35_FAME_Unknown#bth-pae-004
Synon: MST N: Unknown#bth-pae-004
Synon: RI: 244906,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A115011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A115011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/45252427-ffad-4329-a853-69f7a7cac8c4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 99
Num Peaks: 27
 84 75; 85 112; 88 31; 89 190; 103 82; 
 105 51; 109 34; 114 31; 117 129; 124 24; 
 125 31; 129 48; 130 707; 131 228; 133 401; 
 134 48; 159 27; 163 24; 170 37; 204 789; 
 205 95; 222 27; 232 1000; 233 173; 234 68; 
 247 282; 248 58; 

Name: M000000_A115012-101-xxx_NA_246326,62_PRED_MDN35_FAME_Unknown#bth-pae-011
Synon: MST N: Unknown#bth-pae-011
Synon: RI: 246326,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A115012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A115012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1e1344db-c44d-4ab4-8f62-c5be719d8570.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 100
Num Peaks: 76
 70 414; 71 52; 76 219; 77 92; 80 12; 
 81 31; 82 14; 83 12; 84 108; 87 1000; 
 88 59; 89 42; 91 80; 92 35; 93 35; 
 94 16; 95 19; 96 104; 97 31; 98 16; 
 99 64; 100 85; 101 31; 102 92; 103 652; 
 104 151; 105 78; 106 12; 108 9; 109 9; 
 111 14; 113 21; 114 19; 116 26; 117 78; 
 118 54; 120 7; 124 7; 125 21; 126 16; 
 127 52; 128 120; 129 278; 130 346; 131 113; 
 132 52; 133 21; 142 162; 143 61; 144 64; 
 146 732; 152 33; 153 28; 154 7; 155 24; 
 156 9; 158 7; 159 5; 160 56; 161 9; 
 164 7; 170 548; 171 278; 172 54; 173 21; 
 176 5; 185 5; 187 5; 188 654; 189 94; 
 190 35; 193 12; 196 5; 203 7; 264 2; 
 267 7; 

Name: M000361_A116001-101-xxx_NA_298087,62_TRUE_MDN35_FAME_Sulfuric acid (2TMS)
Synon: MST N: Sulfuric acid (2TMS)
Synon: RI: 298087,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A116001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A116001-101-xxx_
Synon: MST SEL MASS: 227|147|131|115|103
Synon: METB: M000361_no_correct
Synon: METB N: [S(OH)2O2]
Synon: METB N: [SO2(OH)2]
Synon: METB N: dihydrogen tetraoxosulfate
Synon: METB N: dihydroxidodioxidosulfur
Synon: METB N: H2SO4
Synon: METB N: hydrogen tetraoxosulfate(2-)
Synon: METB N: hydrogen tetraoxosulfate(VI)
Synon: METB N: sulfuric acid
Synon: METB N: Sulfuric acid
Synon: METB N: sulphuric acid
Synon: METB N: tetraoxosulfuric acid
Synon: METB CAS: 7664-93-9
Synon: METB KEGG: C00059
Synon: METB MAPMAN: Sulfate
Synon: METB InChI: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)
Synon: METB InChIKey: QAOWNCQODCNURD-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Sulfate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9eeef3e6-187f-4a9d-b07a-dd20ef6dc758.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C6H18O4SSi2
MW: 242,442
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 101
Num Peaks: 19
 71 57; 87 58; 89 51; 102 39; 103 129; 
 104 15; 105 53; 106 37; 115 145; 117 79; 
 131 376; 132 45; 133 214; 134 29; 139 51; 
 150 60; 227 1000; 228 152; 229 131; 

Name: M000889_A116002-101-xxx_NA_230578,09_PRED_MDN35_FAME_Butanoic acid, 2-oxo- (1MEOX) (1TMS) BP
Synon: MST N: Butanoic acid, 2-oxo- (1MEOX) (1TMS) BP
Synon: RI: 230578,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A116002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A116002-101-xxx_
Synon: MST SEL MASS: 188|89|203|172|129
Synon: METB: M000889_NA_correct
Synon: METB N: 2-Ketobutyric acid
Synon: METB N: 2-oxobutanoic acid
Synon: METB N: 2-Oxobutyric acid
Synon: METB N: 3-methyl pyruvic acid
Synon: METB N: alpha-ketobutyric acid
Synon: METB N: alpha-oxo-n-butyric acid
Synon: METB N: Butanoic acid, 2-oxo-
Synon: METB KEGG: C00109
Synon: METB InChI: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
Synon: METB InChIKey: TYEYBOSBBBHJIV-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7f6ccc59-7d5c-4051-a62e-4b012c742ebb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H17NO3Si
MW: 203,311
CAS#: 55493-93-1
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 102
Num Peaks: 70
 70 35; 71 11; 76 15; 77 16; 78 9; 
 79 38; 80 3; 81 2; 82 3; 84 65; 
 85 29; 86 178; 87 9; 88 6; 89 1000; 
 90 82; 91 38; 92 2; 93 2; 94 1; 
 95 1; 96 1; 97 1; 98 4; 99 4; 
 100 10; 101 2; 102 2; 103 6; 104 1; 
 105 1; 107 1; 111 1; 112 3; 113 25; 
 114 9; 115 2; 116 3; 117 36; 118 4; 
 119 2; 126 1; 127 4; 128 25; 129 16; 
 130 3; 131 1; 133 1; 142 4; 143 1; 
 144 5; 156 2; 157 5; 158 2; 172 75; 
 173 10; 174 5; 175 1; 188 100; 189 12; 
 190 4; 191 1; 193 1; 194 1; 203 16; 
 204 2; 205 2; 207 4; 209 1; 281 1; 

Name: M000889_A116003-101-xxx_NA_252911,77_PRED_MDN35_FAME_Butanoic acid, 2-oxo- (1MEOX) (1TMS) MP
Synon: MST N: Butanoic acid, 2-oxo- (1MEOX) (1TMS) MP
Synon: RI: 252911,77
Synon: RI MDN35 FAME: PRED
Synon: MST: A116003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A116003-101-xxx_
Synon: MST SEL MASS: 188|89|203|172|129
Synon: METB: M000889_NA_correct
Synon: METB N: 2-Ketobutyric acid
Synon: METB N: 2-oxobutanoic acid
Synon: METB N: 2-Oxobutyric acid
Synon: METB N: 3-methyl pyruvic acid
Synon: METB N: alpha-ketobutyric acid
Synon: METB N: alpha-oxo-n-butyric acid
Synon: METB N: Butanoic acid, 2-oxo-
Synon: METB KEGG: C00109
Synon: METB InChI: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
Synon: METB InChIKey: TYEYBOSBBBHJIV-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ba8daa0c-07a7-4d87-b9fc-d2f927b702fd.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H17NO3Si
MW: 203,311
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 103
Num Peaks: 91
 70 89; 71 37; 76 72; 77 63; 78 63; 
 80 24; 81 3; 82 11; 83 11; 84 168; 
 85 91; 86 463; 87 43; 88 20; 89 998; 
 90 89; 91 48; 92 5; 93 7; 94 3; 
 95 66; 96 7; 97 6; 98 21; 99 19; 
 100 61; 101 20; 102 20; 103 35; 104 4; 
 105 12; 106 6; 107 3; 108 3; 109 3; 
 110 5; 111 3; 112 20; 113 236; 114 101; 
 115 37; 116 16; 117 149; 118 20; 119 13; 
 120 3; 125 3; 126 9; 127 29; 128 100; 
 129 335; 130 51; 131 83; 132 21; 133 45; 
 134 12; 135 9; 136 3; 140 3; 142 16; 
 143 7; 144 24; 145 5; 146 3; 150 18; 
 151 3; 156 13; 157 24; 158 8; 159 3; 
 160 5; 163 3; 168 3; 170 1; 171 1; 
 172 242; 173 38; 174 23; 175 5; 177 6; 
 187 1; 188 1000; 189 137; 190 53; 191 8; 
 193 3; 203 31; 204 254; 205 39; 206 27; 
 220 3; 

Name: M000449_A116004-101-xxx_NA_249494,23_TRUE_MDN35_FAME_Isovaleric acid, 2-oxo- (1MEOX) (1TMS) MP
Synon: MST N: Isovaleric acid, 2-oxo- (1MEOX) (1TMS) MP
Synon: RI: 249494,23
Synon: RI MDN35 FAME: TRUE
Synon: MST: A116004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A116004-101-xxx_
Synon: MST SEL MASS: 186|202|89|128|100
Synon: METB: M000449_NA_preferred
Synon: METB N: 2-Keto-3-methylbutyric acid
Synon: METB N: 2-Ketovaline
Synon: METB N: 3-methyl-2-oxobutanoic acid
Synon: METB N: 3-Methyl-2-oxobutyric acid
Synon: METB N: alpha-Ketovaline
Synon: METB N: Valine, 2-oxo-
Synon: METB CAS: 759-05-7
Synon: METB KEGG: C00141
Synon: METB InChI: InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
Synon: METB InChIKey: QHKABHOOEWYVLI-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7054727b-f5c6-481f-be9f-ff186ee16461.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H19NO3Si
MW: 217,338
CAS#: 55493-95-3
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 104
Num Peaks: 72
 70 61; 71 15; 72 63; 76 16; 77 11; 
 78 3; 79 4; 82 5; 83 11; 84 108; 
 85 16; 86 29; 87 3; 88 6; 89 1000; 
 90 85; 91 40; 92 2; 93 2; 95 2; 
 96 29; 97 5; 98 8; 99 44; 100 194; 
 101 22; 102 4; 103 6; 104 1; 105 57; 
 106 5; 107 3; 110 1; 111 1; 112 7; 
 113 4; 114 3; 115 2; 116 34; 117 50; 
 118 6; 119 3; 120 1; 126 10; 127 67; 
 128 22; 129 4; 130 2; 131 2; 133 1; 
 140 9; 141 22; 142 23; 143 8; 144 4; 
 156 1; 157 4; 158 3; 170 4; 171 1; 
 172 2; 174 5; 186 134; 187 19; 188 6; 
 189 1; 202 36; 203 5; 204 2; 217 11; 
 218 2; 219 1; 

Name: M000432_A116005-101-xxx_NA_254181,88_PRED_MDN35_FAME_Hexanoic acid, 2-ethyl- (1TMS)
Synon: MST N: Hexanoic acid, 2-ethyl- (1TMS)
Synon: RI: 254181,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A116005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A116005-101-xxx_
Synon: MST SEL MASS: 201|160|145|129|117
Synon: METB: M000432_NA_preferred
Synon: METB N: 2-Ethylcaproic acid
Synon: METB N: 2-Ethyl-capronsäure
Synon: METB N: 2-Ethylhexanoic acid
Synon: METB N: Caproic acid, 2-ethyl-
Synon: METB N: Hexanoic acid, 2-ethyl-
Synon: METB CAS: 149-57-5
Synon: METB KEGG: C12104
Synon: METB InChI: InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
Synon: METB InChIKey: OBETXYAYXDNJHR-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6e75a199-949c-4a87-ae44-7ccf6c8c021f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H24O2Si
MW: 216,393
CAS#: 209981-27-1
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 105
Num Peaks: 169
 70 245; 71 30; 72 54; 76 221; 77 136; 
 79 179; 80 20; 81 78; 82 4; 83 139; 
 84 17; 85 75; 87 19; 89 68; 91 6; 
 92 3; 93 15; 97 70; 98 93; 99 72; 
 103 25; 105 69; 106 4; 107 22; 109 169; 
 110 13; 111 10; 112 2; 113 31; 115 19; 
 116 20; 117 301; 118 27; 119 45; 120 6; 
 125 10; 126 4; 127 9; 128 5; 129 1000; 
 130 91; 131 55; 132 20; 134 13; 141 9; 
 142 6; 143 129; 144 104; 145 392; 146 40; 
 155 6; 157 121; 158 10; 159 186; 160 638; 
 161 74; 162 20; 170 3; 171 33; 172 6; 
 173 45; 174 5; 183 36; 184 13; 186 3; 
 187 18; 188 62; 189 16; 195 0; 199 3; 
 200 2; 201 946; 202 146; 203 38; 214 1; 
 215 3; 216 9; 221 2; 227 54; 232 0; 
 237 2; 240 5; 241 1; 243 1; 250 1; 
 253 2; 272 2; 281 4; 289 2; 290 2; 
 291 3; 294 1; 298 1; 299 3; 311 2; 
 313 1; 314 1; 320 1; 325 3; 335 3; 
 337 1; 341 9; 342 2; 347 1; 349 2; 
 359 1; 361 1; 365 5; 366 1; 370 3; 
 381 1; 384 3; 387 3; 388 0; 395 1; 
 396 3; 398 2; 399 1; 400 2; 403 1; 
 404 1; 413 1; 414 2; 415 1; 417 1; 
 418 1; 419 1; 424 2; 434 1; 440 2; 
 444 1; 456 1; 462 2; 466 2; 473 2; 
 476 2; 477 1; 479 1; 481 1; 482 1; 
 486 0; 487 1; 488 1; 489 3; 493 3; 
 496 1; 497 1; 498 1; 499 2; 514 1; 
 522 1; 525 0; 531 1; 535 2; 540 1; 
 545 1; 551 1; 555 3; 557 2; 568 2; 
 571 2; 573 1; 575 2; 576 1; 580 1; 
 584 2; 586 2; 599 2; 600 2; 

Name: M000433_A116006-101-xxx_NA_250121,7_PRED_MDN35_FAME_Octan-1-ol, n- (1TMS)
Synon: MST N: Octan-1-ol, n- (1TMS)
Synon: RI: 250121,7
Synon: RI MDN35 FAME: PRED
Synon: MST: A116006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A116006-101-xxx_
Synon: MST SEL MASS: 187|202|103|89|129
Synon: METB: M000433_n-_preferred
Synon: METB N: 1-hydroxyoctane
Synon: METB N: 1-Octanol
Synon: METB N: 1-Oktanol
Synon: METB N: capryl alcohol
Synon: METB N: caprylic alcohol
Synon: METB N: n-heptyl carbinol
Synon: METB N: n-octan-1-ol
Synon: METB N: octan-1-ol
Synon: METB N: Octan-1-ol
Synon: METB N: Octan-1-ol, n-
Synon: METB N: primary octyl alcohol
Synon: METB CAS: 111-87-5
Synon: METB KEGG: C00756
Synon: METB InChI: InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
Synon: METB InChIKey: KBPLFHHGFOOTCA-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Mono, Primary)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b692b7f7-c389-4395-9f25-bd5e39d64e07.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H26OSi
MW: 202,409
CAS#: 14246-16-3
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 106
Num Peaks: 52
 70 154; 71 62; 76 225; 77 140; 78 6; 
 79 11; 81 18; 82 21; 83 108; 84 59; 
 85 64; 86 13; 87 104; 88 41; 89 505; 
 90 61; 91 121; 92 9; 93 5; 95 7; 
 97 27; 99 102; 101 316; 103 578; 104 81; 
 105 33; 109 6; 111 152; 112 37; 113 33; 
 115 140; 116 17; 117 15; 127 7; 129 129; 
 130 15; 131 26; 135 1; 141 3; 143 26; 
 144 4; 145 11; 157 4; 159 6; 171 16; 
 185 8; 187 1000; 188 431; 189 159; 190 15; 
 201 9; 202 9; 

Name: M000434_A116007-101-xxx_NA_249401,72_PRED_MDN35_FAME_Butanoic acid, 3-hydroxy- (2TMS)
Synon: MST N: Butanoic acid, 3-hydroxy- (2TMS)
Synon: RI: 249401,72
Synon: RI MDN35 FAME: PRED
Synon: MST: A116007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A116007-101-xxx_
Synon: MST SEL MASS: 233|191|117|88|204
Synon: METB: M000434_DL-_correct
Synon: METB N: (1)-3-Hydroxybutyric acid
Synon: METB N: 3 HBA
Synon: METB N: 3-hydroxybutanoic acid
Synon: METB N: 3-Hydroxybuttersaeure
Synon: METB N: 3-hydroxybutyric acid
Synon: METB N: 3-OH-butyric acid
Synon: METB N: betaHBA
Synon: METB N: beta-hydroxybutanoic acid
Synon: METB N: beta-Hydroxybuttersaeure
Synon: METB N: beta-hydroxybutyric acid
Synon: METB N: beta-hydroxy-n-butyric acid
Synon: METB N: BHBA
Synon: METB N: Butyric acid, 3-hydroxy-
Synon: METB N: DL-beta-Hydroxybutyric acid
Synon: METB CAS: 300-85-6
Synon: METB KEGG: C01089
Synon: METB InChI: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
Synon: METB InChIKey: WHBMMWSBFZVSSR-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5fc7022d-0094-4443-802e-14e9adba2f0d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H24O3Si2
MW: 248,467
CAS#: 55133-94-3
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 107
Num Peaks: 53
 70 8; 71 12; 72 54; 76 22; 77 13; 
 80 2; 85 13; 87 20; 88 301; 91 3; 
 99 41; 101 86; 102 12; 103 22; 105 12; 
 109 11; 113 4; 115 123; 117 1000; 118 91; 
 119 40; 120 2; 129 6; 130 151; 131 79; 
 133 155; 134 17; 135 9; 142 2; 143 32; 
 144 3; 145 3; 150 12; 151 2; 157 5; 
 158 3; 162 2; 163 5; 175 3; 189 61; 
 191 631; 192 96; 193 43; 194 4; 204 45; 
 205 7; 206 3; 217 11; 231 4; 233 178; 
 234 31; 235 14; 247 2; 

Name: M000435_A116009-101-xxx_NA_266995,5_PRED_MDN35_FAME_Guanidine (3TMS)
Synon: MST N: Guanidine (3TMS)
Synon: RI: 266995,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A116009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A116009-101-xxx_
Synon: MST SEL MASS: 146|171|260|275|130
Synon: METB: M000435_NA_preferred
Synon: METB N: aminomethanamidine
Synon: METB N: Gu
Synon: METB N: Guanidin
Synon: METB N: guanidine
Synon: METB N: Guanidine
Synon: METB N: H2N-C(=NH)-NH2
Synon: METB N: iminourea
Synon: METB CAS: 113-00-8
Synon: METB InChI: InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)
Synon: METB InChIKey: ZRALSGWEFCBTJO-UHFFFAOYSA-N
Synon: METB CLASS: Amide
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2103dc13-b7f0-4b37-8fbe-434b1d123411.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H29N3Si3
MW: 275,614
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 108
Num Peaks: 57
 85 20; 86 32; 88 17; 89 2; 99 147; 
 100 91; 102 12; 111 5; 113 30; 114 31; 
 115 16; 116 218; 117 22; 118 9; 119 2; 
 126 3; 130 346; 131 128; 132 51; 134 2; 
 139 6; 141 7; 142 5; 144 3; 146 828; 
 155 12; 156 10; 157 14; 158 3; 159 2; 
 160 4; 171 1000; 172 230; 173 89; 174 13; 
 175 5; 185 3; 186 12; 187 52; 188 143; 
 189 26; 203 92; 204 17; 205 8; 208 2; 
 244 63; 245 18; 246 7; 260 267; 261 71; 
 262 35; 263 6; 264 2; 275 129; 276 34; 
 277 17; 278 3; 

Name: M000889_A116010-101-xxx_NA_258768,16_PRED_MDN35_FAME_Butanoic acid, 2-oxo- (2TMS)
Synon: MST N: Butanoic acid, 2-oxo- (2TMS)
Synon: RI: 258768,16
Synon: RI MDN35 FAME: PRED
Synon: MST: A116010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A116010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000889_NA_correct
Synon: METB N: 2-Ketobutyric acid
Synon: METB N: 2-oxobutanoic acid
Synon: METB N: 2-Oxobutyric acid
Synon: METB N: 3-methyl pyruvic acid
Synon: METB N: alpha-ketobutyric acid
Synon: METB N: alpha-oxo-n-butyric acid
Synon: METB N: Butanoic acid, 2-oxo-
Synon: METB KEGG: C00109
Synon: METB InChI: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
Synon: METB InChIKey: TYEYBOSBBBHJIV-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7559f2bc-137e-4930-9e4c-39b5a8b10e7d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H22O3Si2
MW: 246,451
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 109
Num Peaks: 181
 70 141; 71 126; 72 288; 76 97; 77 132; 
 78 134; 79 34; 80 2; 81 20; 82 3; 
 83 55; 84 38; 85 87; 86 174; 87 151; 
 88 23; 89 54; 90 10; 91 12; 92 14; 
 93 3; 94 109; 95 8; 96 3; 97 64; 
 98 16; 99 267; 100 30; 101 56; 102 42; 
 103 133; 104 15; 105 68; 106 32; 107 9; 
 108 0; 110 1; 111 7; 112 6; 113 247; 
 114 43; 115 176; 116 27; 117 167; 118 26; 
 119 58; 120 2; 121 3; 126 143; 127 107; 
 128 61; 129 36; 130 2; 131 329; 132 47; 
 133 487; 134 68; 135 46; 136 5; 137 5; 
 138 2; 139 94; 140 30; 141 5; 142 0; 
 143 19; 144 1; 145 7; 146 5; 150 76; 
 151 20; 152 3; 155 1; 156 5; 157 15; 
 158 64; 159 55; 160 8; 161 9; 162 0; 
 163 1; 171 2; 173 1; 174 1; 175 3; 
 176 0; 177 0; 180 1; 183 9; 184 0; 
 185 2; 186 2; 187 16; 188 0; 195 0; 
 197 1; 199 0; 201 4; 203 341; 204 89; 
 205 33; 206 1; 207 1; 208 1; 210 0; 
 211 0; 215 31; 216 4; 217 1; 219 1; 
 223 0; 230 11; 231 1000; 232 210; 233 97; 
 234 11; 235 1; 236 0; 237 1; 245 1; 
 246 15; 247 1; 248 2; 262 0; 267 0; 
 270 0; 272 0; 274 0; 288 0; 290 0; 
 305 0; 306 1; 316 1; 320 1; 321 0; 
 325 0; 334 1; 341 0; 343 0; 356 0; 
 364 0; 365 1; 371 0; 378 0; 388 1; 
 390 0; 396 1; 398 1; 401 0; 406 1; 
 414 1; 416 0; 417 1; 418 0; 423 0; 
 424 1; 425 0; 427 0; 455 0; 467 0; 
 469 0; 472 0; 483 1; 486 0; 492 0; 
 514 1; 521 1; 528 0; 535 1; 537 0; 
 542 0; 546 0; 548 1; 551 2; 556 0; 
 557 1; 565 1; 574 1; 575 1; 591 1; 
 594 0; 

Name: M000000_A116011-101-xxx_NA_258383_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 258383
Synon: RI MDN35 FAME: PRED
Synon: MST: A116011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A116011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5edc1cff-df4b-47bd-b6cf-63c25c7d4562.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 110
Num Peaks: 122
 70 14; 71 46; 72 84; 76 185; 77 315; 
 79 17; 81 1; 84 33; 85 32; 86 25; 
 87 13; 89 9; 90 425; 91 764; 92 120; 
 93 75; 94 6; 96 1; 101 3; 104 21; 
 105 43; 106 127; 107 152; 108 22; 109 9; 
 112 1; 115 10; 116 8; 121 37; 122 467; 
 123 44; 124 59; 125 2; 130 81; 131 63; 
 132 1; 136 3; 138 11; 146 3; 151 14; 
 152 1; 154 0; 156 4; 159 11; 161 1; 
 162 0; 163 48; 164 2; 165 8; 168 0; 
 169 4; 174 33; 175 6; 176 2; 178 4; 
 193 1; 195 553; 196 80; 197 76; 198 11; 
 203 1; 205 1; 207 3; 210 1000; 211 178; 
 212 165; 213 24; 221 3; 222 1; 223 5; 
 225 5; 226 2; 228 1; 231 1; 237 1; 
 248 2; 249 1; 254 0; 294 1; 305 1; 
 323 0; 329 0; 336 0; 337 3; 338 0; 
 339 0; 355 1; 362 1; 368 1; 378 3; 
 385 0; 404 0; 405 0; 417 1; 423 1; 
 428 1; 430 0; 431 2; 439 0; 444 1; 
 450 1; 451 1; 458 0; 460 0; 473 1; 
 506 0; 512 1; 525 1; 526 0; 528 0; 
 531 1; 532 0; 534 0; 553 0; 554 1; 
 557 1; 558 0; 559 0; 572 1; 582 0; 
 593 1; 594 0; 

Name: M000000_A116012-101-xxx_NA_256321,12_PRED_MDN35_FAME_D116201
Synon: MST N: D116201
Synon: RI: 256321,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A116012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A116012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/556ea0ef-8989-41ae-8023-7703dac7160c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 111
Num Peaks: 107
 70 64; 71 37; 72 63; 76 3; 77 29; 
 80 4; 81 3; 82 5; 83 27; 84 36; 
 85 90; 86 658; 87 63; 88 22; 95 2; 
 96 3; 97 26; 98 20; 99 191; 100 571; 
 101 82; 102 46; 104 2; 109 3; 110 8; 
 111 3; 112 20; 113 116; 114 65; 115 28; 
 116 47; 117 20; 124 17; 125 15; 126 175; 
 127 20; 128 9; 129 5; 130 254; 131 58; 
 132 185; 133 18; 134 17; 138 3; 140 177; 
 141 26; 142 62; 143 10; 144 18; 146 155; 
 152 5; 154 11; 155 5; 156 55; 157 7; 
 158 15; 159 8; 160 22; 161 19; 162 3; 
 170 3; 171 2; 172 64; 173 8; 174 1000; 
 175 186; 176 83; 177 3; 184 11; 185 3; 
 186 13; 187 3; 198 34; 199 9; 200 4; 
 201 5; 212 2; 213 5; 214 417; 215 92; 
 216 36; 217 3; 228 3; 229 122; 230 31; 
 231 7; 242 2; 267 9; 268 4; 294 2; 
 300 3; 310 3; 355 3; 356 2; 397 2; 
 400 2; 428 4; 433 2; 434 2; 464 3; 
 476 2; 507 2; 547 2; 549 2; 558 2; 
 590 2; 599 2; 

Name: M000000_A116014-101-xxx_NA_254301,33_PRED_MDN35_FAME_Unknown#bth-pae-013
Synon: MST N: Unknown#bth-pae-013
Synon: RI: 254301,33
Synon: RI MDN35 FAME: PRED
Synon: MST: A116014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A116014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/089d0cf3-de03-4f14-b5ca-18a58e2b22b3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 112
Num Peaks: 54
 85 6; 87 8; 117 27; 119 8; 131 16; 
 133 36; 150 8; 163 3; 165 4; 177 12; 
 179 8; 189 15; 191 44; 192 8; 193 21; 
 203 9; 205 24; 207 118; 208 24; 209 12; 
 216 4; 221 8; 235 8; 236 2; 237 2; 
 247 7; 249 80; 250 18; 251 28; 252 6; 
 253 3; 261 1; 263 2; 265 108; 266 25; 
 267 25; 268 6; 269 2; 279 7; 281 1000; 
 282 261; 283 174; 284 34; 285 11; 286 2; 
 321 2; 337 1; 353 8; 354 3; 369 247; 
 370 91; 371 60; 372 13; 373 6; 

Name: M000459_A117001-101-xxx_NA_255612,95_PRED_MDN35_FAME_Heptanoic acid, n- (1TMS)
Synon: MST N: Heptanoic acid, n- (1TMS)
Synon: RI: 255612,95
Synon: RI MDN35 FAME: PRED
Synon: MST: A117001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A117001-101-xxx_
Synon: MST SEL MASS: 187|202|117|129|145
Synon: METB: M000459_n-_preferred
Synon: METB N: CH3-[CH2]5-COOH
Synon: METB N: enanthic acid
Synon: METB N: enanthylic acid
Synon: METB N: heptanoic acid
Synon: METB N: Heptanoic acid
Synon: METB N: Heptanoic Acid
Synon: METB N: Heptanoic acid, n-
Synon: METB N: Heptansaeure
Synon: METB N: heptoic acid
Synon: METB N: heptylic acid
Synon: METB N: n-heptanoic acid
Synon: METB N: n-heptoic acid
Synon: METB N: n-heptylic acid
Synon: METB N: oenanthic acid
Synon: METB N: Oenanthic acid
Synon: METB N: Oenanthsaeure
Synon: METB N: oenanthylic acid
Synon: METB CAS: 111-14-8
Synon: METB KEGG: C09822
Synon: METB MAPMAN: Heptanoate
Synon: METB InChI: InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
Synon: METB InChIKey: MNWFXJYAOYHMED-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2db3654f-8071-4bd1-bee6-fd3c7c653145.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H22O2Si
MW: 202,366
CAS#: 25435-96-5
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 115
Num Peaks: 58
 70 27; 71 92; 72 131; 76 151; 77 115; 
 78 7; 79 138; 81 7; 82 19; 83 42; 
 84 40; 85 107; 86 53; 87 20; 88 23; 
 89 55; 90 7; 91 8; 93 19; 94 19; 
 95 135; 96 23; 97 9; 99 52; 101 51; 
 102 17; 103 5; 105 65; 106 5; 111 15; 
 112 23; 113 14; 115 11; 116 75; 117 994; 
 118 90; 119 57; 127 46; 129 295; 130 35; 
 131 339; 132 268; 133 54; 134 10; 143 94; 
 144 19; 145 125; 146 22; 157 11; 159 54; 
 160 6; 173 11; 187 1000; 188 129; 189 45; 
 190 14; 202 5; 203 7; 

Name: M000228_A117002-101-xxx_NA_249223,84_TRUE_MDN35_FAME_Butanoic acid, 2-amino- (2TMS)
Synon: MST N: Butanoic acid, 2-amino- (2TMS)
Synon: RI: 249223,84
Synon: RI MDN35 FAME: TRUE
Synon: MST: A117002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A117002-101-xxx_
Synon: MST SEL MASS: 130|204|218|232|142
Synon: METB: M000228_L-_preferred
Synon: METB N: (-)-2-aminobutyric acid
Synon: METB N: (2S)-2-aminobutanoic acid
Synon: METB N: (S)-2-Aminobutanoate
Synon: METB N: (S)-2-Aminobutanoic acid
Synon: METB N: (S)-2-Aminobutyric acid
Synon: METB N: 2-aminobutanoic acid
Synon: METB N: 2-Aminobutyrate
Synon: METB N: 2-aminobutyric acid
Synon: METB N: 2-Aminobutyric acid
Synon: METB N: 2-amino-n-butyric acid
Synon: METB N: AABA
Synon: METB N: alpha-aminobutyric acid
Synon: METB N: alpha-amino-n-butyric acid
Synon: METB N: Butanoic acid, 2-amino-
Synon: METB N: Butyric acid, 2-amino-
Synon: METB N: butyrine
Synon: METB N: DL-2-Aminobutyric acid
Synon: METB N: L-(+)-2-aminobutyric acid
Synon: METB N: L-2-Aminobuttersaeure
Synon: METB N: L-2-aminobutyric acid
Synon: METB N: L-alpha-aminobutyric acid
Synon: METB N: L-alpha-Aminobutyric acid
Synon: METB N: L-alpha-amino-n-butyric acid
Synon: METB N: L-butyrine
Synon: METB CAS: 1492-24-6
Synon: METB KEGG: C01234
Synon: METB MAPMAN: 2-Aminobutyrate
Synon: METB InChI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Synon: METB InChIKey: QWCKQJZIFLGMSD-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000228_DL-_correct
Synon: METB N: (-)-2-aminobutyric acid
Synon: METB N: (2S)-2-aminobutanoic acid
Synon: METB N: (S)-2-Aminobutanoate
Synon: METB N: (S)-2-Aminobutanoic acid
Synon: METB N: (S)-2-Aminobutyric acid
Synon: METB N: 2-aminobutanoic acid
Synon: METB N: 2-Aminobutyrate
Synon: METB N: 2-aminobutyric acid
Synon: METB N: 2-Aminobutyric acid
Synon: METB N: 2-amino-n-butyric acid
Synon: METB N: AABA
Synon: METB N: alpha-aminobutyric acid
Synon: METB N: alpha-amino-n-butyric acid
Synon: METB N: Butanoic acid, 2-amino-
Synon: METB N: Butyric acid, 2-amino-
Synon: METB N: butyrine
Synon: METB N: DL-2-Aminobutyric acid
Synon: METB N: L-(+)-2-aminobutyric acid
Synon: METB N: L-2-Aminobuttersaeure
Synon: METB N: L-2-aminobutyric acid
Synon: METB N: L-alpha-aminobutyric acid
Synon: METB N: L-alpha-Aminobutyric acid
Synon: METB N: L-alpha-amino-n-butyric acid
Synon: METB N: L-butyrine
Synon: METB CAS: 2835-81-6
Synon: METB KEGG: C01234
Synon: METB MAPMAN: 2-Aminobutyrate
Synon: METB InChI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
Synon: METB InChIKey: QWCKQJZIFLGMSD-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/80d027af-d0d5-4892-b332-b6a32b87b7f0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H25NO2Si2
MW: 247,482
CAS#: 55133-91-0
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 116
Num Peaks: 54
 70 10; 71 7; 76 10; 77 10; 80 3; 
 81 11; 82 5; 84 7; 85 9; 86 20; 
 87 12; 88 6; 94 3; 95 6; 96 3; 
 98 18; 100 64; 101 23; 102 12; 103 29; 
 104 3; 105 6; 109 4; 112 2; 114 37; 
 115 15; 116 8; 117 11; 118 2; 119 5; 
 126 4; 128 6; 130 1000; 131 165; 132 67; 
 133 32; 134 7; 135 4; 142 34; 143 7; 
 144 5; 150 2; 158 4; 160 3; 174 3; 
 204 58; 205 17; 206 6; 214 1; 218 21; 
 219 4; 232 18; 233 4; 234 2; 

Name: M000436_A117003-101-xxx_NA_294186,75_PRED_MDN35_FAME_Pyridine, 4-hydroxy- (1TMS)
Synon: MST N: Pyridine, 4-hydroxy- (1TMS)
Synon: RI: 294186,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A117003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A117003-101-xxx_
Synon: MST SEL MASS: 152|167|134|122|99
Synon: METB: M000436_NA_preferred
Synon: METB N: 4-hydroxypyridine
Synon: METB N: 4-Hydroxypyridine
Synon: METB N: Pyridine, 4-hydroxy-
Synon: METB CAS: 626-64-2
Synon: METB InChI: InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)
Synon: METB InChIKey: GCNTZFIIOFTKIY-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d5ba668f-f28d-4634-ad39-cd92564bfd4a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H13NOSi
MW: 167,281
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 117
Num Peaks: 51
 85 31; 86 9; 87 2; 90 1; 91 6; 
 92 26; 93 32; 94 17; 95 12; 96 13; 
 97 12; 98 8; 99 204; 100 20; 101 7; 
 102 1; 104 2; 106 19; 107 6; 108 19; 
 109 36; 110 9; 111 5; 112 7; 113 1; 
 120 3; 121 1; 122 55; 123 8; 124 17; 
 125 17; 126 14; 127 2; 132 12; 133 2; 
 134 94; 135 16; 136 44; 137 13; 138 10; 
 139 1; 150 8; 151 4; 152 1000; 153 137; 
 154 41; 155 3; 166 1; 167 277; 168 39; 
 169 12; 

Name: M000450_A117004-101-xxx_NA_297802,97_TRUE_MDN35_FAME_Valeric acid, 2-oxo- (1MEOX) (1TMS) MP
Synon: MST N: Valeric acid, 2-oxo- (1MEOX) (1TMS) MP
Synon: RI: 297802,97
Synon: RI MDN35 FAME: TRUE
Synon: MST: A117004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A117004-101-xxx_
Synon: MST SEL MASS: 202|189|115|186|89
Synon: METB: M000450_n-_preferred
Synon: METB N: 2-ketopentanoic acid
Synon: METB N: 2-oxopentanoic acid
Synon: METB N: 2-Oxopentanoic acid
Synon: METB N: 2-Oxovalerate
Synon: METB N: 2-oxovaleric acid
Synon: METB N: alpha-Ketovaleric acid
Synon: METB N: Valeric acid, 2-oxo-
Synon: METB CAS: 1821-02-9
Synon: METB KEGG: C06255
Synon: METB InChI: InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
Synon: METB InChIKey: KDVFRMMRZOCFLS-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2400ec8e-40ea-4850-a1cd-09c6fc9e51fe.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H19NO3Si
MW: 217,338
CAS#: 55493-96-4
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 118
Num Peaks: 80
 70 117; 71 147; 72 127; 76 41; 77 30; 
 79 25; 81 3; 82 8; 83 24; 84 172; 
 85 28; 86 102; 87 17; 88 11; 89 1000; 
 90 80; 91 43; 92 5; 94 2; 95 3; 
 96 174; 97 13; 98 39; 99 326; 100 315; 
 101 49; 102 11; 103 26; 104 3; 105 4; 
 111 2; 112 24; 113 12; 114 44; 115 555; 
 116 65; 117 66; 118 7; 119 3; 125 1; 
 126 23; 127 64; 128 42; 129 15; 130 5; 
 131 12; 132 2; 133 4; 140 5; 141 3; 
 142 23; 143 46; 144 35; 145 5; 146 6; 
 151 1; 156 4; 158 48; 159 9; 160 7; 
 161 2; 168 1; 170 6; 171 3; 173 10; 
 174 4; 183 1; 185 1; 186 329; 187 45; 
 188 28; 189 405; 190 53; 191 16; 192 2; 
 202 472; 203 68; 204 19; 205 2; 491 1; 

Name: M000451_A117005-101-xxx_NA_300814,31_PRED_MDN35_FAME_Menthol, L-(-)- (1TMS)
Synon: MST N: Menthol, L-(-)- (1TMS)
Synon: RI: 300814,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A117005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A117005-101-xxx_
Synon: MST SEL MASS: 143|213|228|138|95
Synon: METB: M000451_L-_preferred
Synon: METB N: (-)-(1R,3R,4S)-menthol
Synon: METB N: (-)-menthol
Synon: METB N: (1alpha,2beta,5alpha)-5-methyl-2(1-methylethyl)cyclohexanol
Synon: METB N: (1R-(1-alpha,2-beta,5-alpha))-5-methyl-2-(1-methylethyl)cyclohexanol
Synon: METB N: (1R,2S,5R)-(-)-Menthol
Synon: METB N: (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol
Synon: METB N: (1R,3R,4S)-(-)-menthol
Synon: METB N: hexahydrothymol
Synon: METB N: levomenthol
Synon: METB N: levomentholum
Synon: METB N: L-Menthol
Synon: METB N: Menthol
Synon: METB CAS: 2216-51-5
Synon: METB KEGG: C00400
Synon: METB InChI: InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
Synon: METB InChIKey: NOOLISFMXDJSKH-KXUCPTDWSA-N
Synon: METB CLASS: Terpenoid (Di)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d306d077-7907-4cd9-8047-67db9cf11c72.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H28OSi
MW: 228,447
CAS#: 18419-38-0
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 119
Num Peaks: 75
 85 11; 86 1; 87 4; 88 1; 89 8; 
 90 1; 91 28; 92 5; 93 24; 94 29; 
 95 162; 96 40; 97 14; 98 2; 99 12; 
 100 2; 101 35; 102 5; 103 24; 104 2; 
 105 3; 107 4; 108 1; 109 19; 110 13; 
 111 8; 112 1; 113 12; 114 2; 115 5; 
 116 7; 117 9; 118 1; 119 2; 121 6; 
 122 1; 123 55; 124 6; 125 2; 127 13; 
 128 1; 129 25; 130 5; 131 3; 136 2; 
 137 44; 138 130; 139 15; 140 1; 141 4; 
 142 4; 143 1000; 144 130; 145 41; 146 2; 
 155 3; 156 3; 157 48; 158 8; 159 2; 
 169 3; 170 1; 171 33; 172 5; 173 1; 
 183 3; 184 1; 185 6; 186 1; 211 1; 
 213 44; 214 8; 215 1; 228 9; 229 1; 

Name: M000029_A117006-101-xxx_NA_266087_PRED_MDN35_FAME_Proline (1TMS)
Synon: MST N: Proline (1TMS)
Synon: RI: 266087
Synon: RI MDN35 FAME: PRED
Synon: MST: A117006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A117006-101-xxx_
Synon: MST SEL MASS: 70|172|142|103|187
Synon: METB: M000029_L-_preferred
Synon: METB N: (-)-(S)-proline
Synon: METB N: (-)-2-pyrrolidinecarboxylic acid
Synon: METB N: (-)-proline
Synon: METB N: (2S)-pyrrolidine-2-carboxylic acid
Synon: METB N: (S)-2-carboxypyrrolidine
Synon: METB N: (S)-2-pyrrolidinecarboxylic acid
Synon: METB N: (S)-pyrrolidine-2-carboxylic acid
Synon: METB N: (S)-Pyrrolidine-2-carboxylic acid
Synon: METB N: 2-Pyrrolidinecarboxylic acid
Synon: METB N: Hpro
Synon: METB N: L-(-)-proline
Synon: METB N: L-alpha-pyrrolidinecarboxylic acid
Synon: METB N: L-Prolin
Synon: METB N: L-proline
Synon: METB N: L-Proline
Synon: METB N: L-pyrrolidine-2-carboxylic acid
Synon: METB N: P
Synon: METB N: Prolin
Synon: METB N: prolina
Synon: METB N: proline
Synon: METB N: Proline
Synon: METB N: PROLINE
Synon: METB N: Proline, L-
Synon: METB N: prolinum
Synon: METB N: pyrrolidine-2-carboxylic acid
Synon: METB N: Pyrrolidine-2-carboxylic acid, L-
Synon: METB CAS: 147-85-3
Synon: METB KEGG: C00148
Synon: METB MAPMAN: proline
Synon: METB InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
Synon: METB InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000029_DL-_correct
Synon: METB N: (-)-(S)-proline
Synon: METB N: (-)-2-pyrrolidinecarboxylic acid
Synon: METB N: (-)-proline
Synon: METB N: (2S)-pyrrolidine-2-carboxylic acid
Synon: METB N: (S)-2-carboxypyrrolidine
Synon: METB N: (S)-2-pyrrolidinecarboxylic acid
Synon: METB N: (S)-pyrrolidine-2-carboxylic acid
Synon: METB N: (S)-Pyrrolidine-2-carboxylic acid
Synon: METB N: 2-Pyrrolidinecarboxylic acid
Synon: METB N: Hpro
Synon: METB N: L-(-)-proline
Synon: METB N: L-alpha-pyrrolidinecarboxylic acid
Synon: METB N: L-Prolin
Synon: METB N: L-proline
Synon: METB N: L-Proline
Synon: METB N: L-pyrrolidine-2-carboxylic acid
Synon: METB N: P
Synon: METB N: Prolin
Synon: METB N: prolina
Synon: METB N: proline
Synon: METB N: Proline
Synon: METB N: PROLINE
Synon: METB N: Proline, L-
Synon: METB N: prolinum
Synon: METB N: pyrrolidine-2-carboxylic acid
Synon: METB N: Pyrrolidine-2-carboxylic acid, L-
Synon: METB CAS: 609-36-9
Synon: METB KEGG: C00148
Synon: METB MAPMAN: proline
Synon: METB InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
Synon: METB InChIKey: ONIBWKKTOPOVIA-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9605bd7c-d569-4828-ad7f-6ed100146953.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H17NO2Si
MW: 187,312
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 120
Num Peaks: 41
 70 1000; 71 42; 72 12; 76 10; 77 7; 
 84 4; 85 3; 86 7; 87 2; 88 2; 
 89 1; 96 2; 98 2; 99 3; 100 3; 
 101 2; 103 109; 104 8; 105 3; 113 3; 
 115 2; 116 2; 117 2; 126 3; 127 1; 
 128 1; 129 2; 130 3; 142 4; 143 2; 
 144 16; 145 2; 146 1; 154 1; 157 1; 
 159 1; 170 4; 172 43; 173 5; 174 1; 
 187 3; 

Name: M000397_A117007-101-xxx_NA_266816,88_PRED_MDN35_FAME_Succinic semialdehyde (1MEOX) (1TMS) MP
Synon: MST N: Succinic semialdehyde (1MEOX) (1TMS) MP
Synon: RI: 266816,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A117007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A117007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000397_NA_correct
Synon: METB N: 3-formylpropanoic acid
Synon: METB N: 3-formylpropionic acid
Synon: METB N: 4-oxobutanoic acid
Synon: METB N: 4-Oxobutanoic acid
Synon: METB N: 4-Oxobutanoic acid|4-Oxobutyric acid|Succinaldehydic acid|Propanoic acid
Synon: METB N: beta-formylpropionic acid
Synon: METB N: semialdehyde succinique
Synon: METB N: succinaldehydic acid
Synon: METB N: Succinate semialdehyde
Synon: METB N: succinic acid semialdehyde
Synon: METB N: succinic semialdehyde
Synon: METB N: Succinic semialdehyde
Synon: METB N: Succinic Semialdehyde
Synon: METB N: Succinic semialdehyde monomer
Synon: METB N: Succinic semialdehyde solution
Synon: METB CAS: 692-29-5
Synon: METB KEGG: C00232
Synon: METB InChI: InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)
Synon: METB InChIKey: UIUJIQZEACWQSV-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3c7b09d9-d3b2-43f2-8468-4484d94f7a61.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H17NO3Si
MW: 203,311
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 121
Num Peaks: 401
 70 23; 71 6; 72 66; 76 73; 77 66; 
 78 2; 79 5; 80 2; 81 6; 82 217; 
 83 48; 84 25; 85 261; 86 447; 87 27; 
 88 8; 89 1000; 90 79; 91 70; 92 4; 
 93 3; 94 1; 95 3; 97 0; 98 13; 
 99 7; 100 10; 101 23; 102 9; 103 11; 
 104 0; 105 1; 107 3; 108 1; 109 3; 
 110 10; 111 1; 112 7; 113 478; 114 96; 
 115 19; 116 9; 117 2; 118 19; 119 54; 
 120 7; 126 5; 127 2; 128 12; 129 57; 
 130 41; 131 2; 132 0; 133 19; 134 13; 
 135 3; 136 2; 137 1; 138 2; 139 3; 
 140 0; 142 4; 143 4; 144 2; 145 2; 
 146 5; 150 2; 151 2; 153 2; 154 9; 
 155 1; 156 98; 157 13; 158 3; 160 2; 
 162 0; 163 0; 165 1; 166 1; 168 1; 
 169 2; 170 0; 171 2; 172 42; 173 3; 
 174 2; 175 0; 176 1; 177 1; 178 0; 
 179 2; 180 1; 183 1; 184 4; 185 1; 
 187 0; 188 55; 189 3; 190 0; 191 0; 
 193 0; 196 1; 197 1; 198 5; 199 1; 
 203 9; 204 2; 205 2; 206 2; 208 2; 
 210 0; 211 2; 212 1; 213 1; 214 0; 
 215 1; 217 1; 218 2; 219 1; 221 2; 
 222 1; 223 1; 224 1; 225 2; 226 1; 
 227 1; 228 2; 229 2; 230 1; 231 0; 
 233 2; 234 2; 235 1; 237 1; 238 2; 
 239 1; 240 1; 241 2; 242 0; 244 1; 
 245 2; 247 2; 248 0; 249 1; 250 1; 
 251 1; 252 0; 253 1; 255 2; 256 1; 
 257 0; 258 1; 260 2; 262 1; 264 1; 
 265 1; 266 1; 267 1; 268 1; 269 0; 
 270 2; 271 0; 274 3; 275 1; 276 1; 
 277 1; 278 1; 280 1; 282 1; 283 0; 
 285 2; 286 0; 287 2; 288 2; 289 1; 
 291 1; 292 1; 294 1; 295 2; 296 1; 
 297 0; 298 1; 299 2; 300 2; 301 1; 
 302 2; 303 1; 305 1; 306 1; 307 1; 
 309 1; 310 1; 312 0; 313 1; 314 2; 
 315 4; 316 1; 317 1; 318 0; 319 0; 
 320 0; 322 1; 324 4; 325 2; 329 1; 
 330 1; 332 2; 333 0; 337 2; 338 1; 
 339 0; 340 2; 341 2; 342 1; 343 1; 
 344 4; 345 1; 346 1; 347 0; 348 1; 
 349 1; 350 1; 352 3; 353 1; 355 1; 
 356 2; 357 1; 360 1; 361 2; 362 1; 
 363 2; 365 1; 368 2; 370 3; 371 2; 
 372 0; 373 3; 375 1; 376 1; 377 0; 
 378 3; 379 1; 382 1; 383 0; 384 2; 
 385 2; 388 1; 390 1; 391 0; 393 1; 
 394 2; 396 1; 397 1; 398 0; 400 0; 
 404 3; 405 1; 407 1; 408 2; 409 1; 
 411 2; 412 1; 413 3; 414 1; 415 1; 
 416 2; 417 1; 418 3; 419 2; 421 2; 
 422 1; 423 1; 425 1; 426 2; 427 1; 
 428 2; 429 2; 430 0; 431 1; 432 1; 
 434 1; 437 0; 438 3; 439 1; 441 0; 
 443 1; 445 1; 446 4; 447 1; 448 0; 
 449 1; 451 1; 453 2; 454 2; 455 0; 
 456 1; 457 0; 458 2; 460 1; 461 2; 
 463 1; 464 0; 465 0; 466 1; 467 0; 
 469 1; 471 3; 473 2; 475 1; 476 3; 
 477 1; 478 0; 479 1; 480 2; 481 0; 
 483 1; 484 2; 485 1; 487 1; 490 2; 
 492 1; 493 2; 494 1; 496 2; 497 0; 
 498 2; 499 3; 500 1; 502 1; 503 2; 
 506 0; 507 0; 509 0; 511 0; 512 1; 
 513 2; 514 2; 515 1; 520 1; 521 1; 
 523 1; 525 2; 526 2; 527 1; 528 2; 
 530 2; 531 0; 532 1; 533 2; 534 1; 
 535 1; 536 1; 537 0; 538 0; 539 1; 
 540 1; 541 1; 542 1; 543 0; 544 2; 
 545 1; 546 1; 547 2; 548 0; 549 1; 
 550 1; 551 2; 553 0; 554 1; 555 1; 
 556 1; 558 1; 560 2; 562 2; 563 1; 
 564 2; 565 2; 566 1; 568 1; 569 1; 
 570 2; 571 2; 572 2; 574 1; 575 3; 
 576 1; 577 1; 580 2; 581 2; 584 3; 
 585 1; 587 0; 588 1; 589 1; 590 2; 
 593 2; 594 1; 597 1; 598 0; 599 0; 
 600 2; 

Name: M000000_A117009-101-xxx_NA_260315,91_PRED_MDN35_FAME_Unknown#bth-pae-014
Synon: MST N: Unknown#bth-pae-014
Synon: RI: 260315,91
Synon: RI MDN35 FAME: PRED
Synon: MST: A117009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A117009-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d6c816c6-108f-4f71-9cc2-4aac1343041b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 122
Num Peaks: 30
 77 26; 88 28; 100 161; 101 35; 102 85; 
 110 45; 114 26; 116 33; 118 10; 134 78; 
 144 10; 150 21; 158 9; 160 150; 161 21; 
 162 11; 172 12; 174 1000; 175 168; 176 70; 
 180 5; 184 137; 185 14; 190 259; 191 44; 
 192 22; 218 280; 219 49; 220 26; 302 3; 

Name: M000000_A117010-101-xxx_NA_260942,61_PRED_MDN35_FAME_Succinic-acid_methylester_1TMS
Synon: MST N: Succinic-acid_methylester_1TMS
Synon: RI: 260942,61
Synon: RI MDN35 FAME: PRED
Synon: MST: A117010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A117010-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dd5fc11c-d015-4a68-841a-98e6019f3e84.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 123
Num Peaks: 71
 70 6; 71 8; 76 40; 77 26; 78 2; 
 79 34; 80 3; 81 1; 82 3; 83 5; 
 84 5; 85 10; 86 23; 87 32; 89 1000; 
 90 123; 91 67; 92 3; 93 1; 94 2; 
 97 1; 98 3; 99 5; 100 2; 101 14; 
 102 3; 103 15; 105 102; 106 9; 107 13; 
 108 1; 110 5; 111 1; 113 9; 114 107; 
 115 116; 116 11; 117 19; 118 3; 119 4; 
 120 1; 127 1; 129 188; 130 26; 131 18; 
 132 2; 135 1; 143 5; 145 14; 146 2; 
 150 17; 151 1; 155 1; 157 64; 158 6; 
 159 9; 160 12; 161 5; 162 1; 172 14; 
 173 225; 174 27; 175 10; 189 676; 190 78; 
 191 28; 192 2; 197 8; 198 1; 201 1; 
 204 3; 

Name: M000025_A118001-101-xxx_NA_248763,44_PRED_MDN35_FAME_Leucine (1TMS)
Synon: MST N: Leucine (1TMS)
Synon: RI: 248763,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A118001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A118001-101-xxx_
Synon: MST SEL MASS: 86|188|170|146|130
Synon: METB: M000025_DL-_correct
Synon: METB N: 2-amino-4-methylpentanoic acid
Synon: METB N: Hleu
Synon: METB N: Leucin
Synon: METB N: leucine
Synon: METB N: Leucine
Synon: METB N: Leuzin
Synon: METB N: Pentanoic acid, 2-amino-4-methyl-
Synon: METB N: Valeric acid, 2-amino-4-methyl-
Synon: METB CAS: 328-38-1
Synon: METB KEGG: C00123
Synon: METB MAPMAN: leucine
Synon: METB InChI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
Synon: METB InChIKey: ROHFNLRQFUQHCH-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7079db92-7cb7-42a9-b202-f06f9425155e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H21NO2Si
MW: 203,354
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 124
Num Peaks: 54
 70 43; 71 5; 72 8; 76 30; 77 16; 
 81 3; 84 11; 85 10; 86 1000; 87 80; 
 88 7; 89 4; 91 6; 92 2; 96 9; 
 97 2; 98 2; 99 5; 100 8; 101 3; 
 102 12; 103 51; 104 15; 105 6; 112 1; 
 114 2; 115 2; 116 2; 117 6; 118 4; 
 125 1; 126 4; 127 4; 128 10; 129 20; 
 130 28; 131 12; 132 6; 142 10; 143 3; 
 144 5; 145 1; 146 48; 153 1; 158 1; 
 159 1; 160 3; 170 30; 171 17; 172 3; 
 173 1; 188 40; 189 5; 190 1; 

Name: M000437_A118002-101-xxx_NA_228564,16_TRUE_MDN35_FAME_Isobutanoic acid, 2-amino- (2TMS)
Synon: MST N: Isobutanoic acid, 2-amino- (2TMS)
Synon: RI: 228564,16
Synon: RI MDN35 FAME: TRUE
Synon: MST: A118002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A118002-101-xxx_
Synon: MST SEL MASS: 130|232|204|247|102
Synon: METB: M000437_NA_preferred
Synon: METB N: 2,2-dimethylglycine
Synon: METB N: 2-Amino-2-methylpropanoate
Synon: METB N: 2-amino-2-methylpropanoic acid
Synon: METB N: 2-amino-2-methylpropionic acid
Synon: METB N: 2-aminoisobutyric acid
Synon: METB N: 2-Aminoisobutyric acid
Synon: METB N: 2MA
Synon: METB N: 2-methylalanine
Synon: METB N: AIB
Synon: METB N: alpha,alpha-dimethylglycine
Synon: METB N: alpha-aminoisobutanoic acid
Synon: METB N: alpha-aminoisobutyric acid
Synon: METB N: alpha-Aminoisobutyric acid
Synon: METB N: alpha-methylalanine
Synon: METB N: Isobutyric acid, 2-amino-
Synon: METB CAS: 62-57-7
Synon: METB KEGG: C01234
Synon: METB InChI: InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
Synon: METB InChIKey: FUOOLUPWFVMBKG-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/32c5a674-032c-4761-a337-8c629240c122.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H25NO2Si2
MW: 247,482
CAS#: 54745-23-2
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 125
Num Peaks: 125
 70 15; 71 7; 72 20; 76 22; 81 0; 
 82 2; 83 2; 84 13; 85 5; 86 6; 
 87 6; 88 2; 89 2; 90 1; 91 0; 
 92 0; 93 0; 94 1; 95 3; 96 3; 
 97 3; 98 9; 99 5; 100 38; 101 29; 
 102 7; 103 24; 104 3; 105 4; 106 1; 
 108 0; 109 1; 110 1; 111 1; 112 2; 
 113 2; 114 85; 115 20; 116 13; 117 9; 
 118 2; 119 2; 120 0; 121 0; 122 0; 
 123 0; 124 0; 125 0; 126 5; 128 2; 
 129 5; 130 1000; 131 156; 132 57; 133 23; 
 134 3; 135 2; 136 0; 137 0; 138 0; 
 140 0; 141 0; 142 52; 143 17; 144 10; 
 145 2; 146 9; 150 2; 151 1; 153 0; 
 154 0; 155 0; 156 1; 157 1; 158 2; 
 159 1; 160 1; 161 0; 163 1; 164 0; 
 165 0; 167 0; 168 0; 169 0; 170 0; 
 171 0; 172 1; 173 0; 174 3; 175 4; 
 176 1; 177 1; 178 0; 179 0; 180 0; 
 184 0; 185 0; 187 0; 188 6; 189 2; 
 190 1; 191 0; 194 0; 198 0; 200 0; 
 202 0; 203 0; 204 76; 205 17; 206 7; 
 207 1; 208 0; 210 0; 214 1; 215 0; 
 216 1; 217 1; 218 0; 219 0; 230 1; 
 231 0; 232 22; 233 4; 234 2; 235 0; 

Name: M000397_A118003-101-xxx_NA_270190,22_PRED_MDN35_FAME_Succinic semialdehyde (1MEOX) (1TMS) BP
Synon: MST N: Succinic semialdehyde (1MEOX) (1TMS) BP
Synon: RI: 270190,22
Synon: RI MDN35 FAME: PRED
Synon: MST: A118003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A118003-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000397_NA_correct
Synon: METB N: 3-formylpropanoic acid
Synon: METB N: 3-formylpropionic acid
Synon: METB N: 4-oxobutanoic acid
Synon: METB N: 4-Oxobutanoic acid
Synon: METB N: 4-Oxobutanoic acid|4-Oxobutyric acid|Succinaldehydic acid|Propanoic acid
Synon: METB N: beta-formylpropionic acid
Synon: METB N: semialdehyde succinique
Synon: METB N: succinaldehydic acid
Synon: METB N: Succinate semialdehyde
Synon: METB N: succinic acid semialdehyde
Synon: METB N: succinic semialdehyde
Synon: METB N: Succinic semialdehyde
Synon: METB N: Succinic Semialdehyde
Synon: METB N: Succinic semialdehyde monomer
Synon: METB N: Succinic semialdehyde solution
Synon: METB CAS: 692-29-5
Synon: METB KEGG: C00232
Synon: METB InChI: InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)
Synon: METB InChIKey: UIUJIQZEACWQSV-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e967c1ed-cf11-43d5-b4ce-26ed7fa32ece.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H17NO3Si
MW: 203,311
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 126
Num Peaks: 32
 70 3; 72 20; 76 111; 77 89; 82 369; 
 83 16; 84 3; 85 365; 86 560; 87 16; 
 89 1000; 90 47; 91 69; 98 2; 101 6; 
 110 1; 113 716; 114 29; 128 1; 129 37; 
 132 1; 156 294; 157 19; 158 1; 171 1; 
 172 56; 180 1; 188 1; 199 6; 206 1; 
 418 1; 521 1; 

Name: M000890_A118004-101-xxx_NA_272736,53_PRED_MDN35_FAME_Phenylacetaldehyde (1MEOX) BP
Synon: MST N: Phenylacetaldehyde (1MEOX) BP
Synon: RI: 272736,53
Synon: RI MDN35 FAME: PRED
Synon: MST: A118004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A118004-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000890_NA_correct
Synon: METB N: 1-Oxo-2-phenylethane
Synon: METB N: 2-Phenylethanal
Synon: METB N: alpha-tolualdehyde
Synon: METB N: alpha-Tolyaldehyde
Synon: METB N: Hyacinthin
Synon: METB N: phenylacetaldehyde
Synon: METB N: Phenylacetaldehyde
Synon: METB CAS: 122-78-1
Synon: METB KEGG: C00601
Synon: METB InChI: InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
Synon: METB InChIKey: DTUQWGWMVIHBKE-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d574cd5b-8ecf-41d9-8bf4-3dbdfc74c4a1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H11NO
MW: 149,190
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 127
Num Peaks: 29
 72 1; 76 25; 77 112; 78 65; 79 16; 
 85 2; 86 7; 87 8; 89 296; 90 861; 
 91 1000; 92 96; 93 2; 94 1; 101 1; 
 102 11; 103 35; 104 48; 105 6; 106 2; 
 114 1; 116 106; 117 899; 118 146; 119 10; 
 121 3; 122 1; 150 8; 151 1; 

Name: M000000_A118006-101-xxx_NA_275365,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 275365,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A118006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A118006-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/27108b0c-0635-4ede-9caf-58088a7cb3ee.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 128
Num Peaks: 224
 70 96; 71 53; 72 276; 76 50; 77 55; 
 78 5; 79 9; 80 3; 81 1; 82 11; 
 83 17; 84 177; 85 58; 86 33; 87 93; 
 88 14; 89 11; 90 3; 91 2; 92 3; 
 93 5; 94 2; 95 2; 96 8; 97 7; 
 98 98; 99 44; 100 66; 101 36; 102 26; 
 103 53; 104 8; 105 23; 106 3; 107 2; 
 108 2; 109 1; 110 6; 111 3; 112 30; 
 113 75; 114 548; 115 105; 116 61; 117 89; 
 118 24; 119 20; 120 3; 121 1; 122 0; 
 123 0; 124 1; 125 1; 126 6; 127 2; 
 128 16; 129 25; 130 21; 131 207; 132 114; 
 133 169; 134 30; 135 12; 136 1; 137 0; 
 138 1; 139 1; 140 4; 141 3; 142 11; 
 143 12; 144 25; 145 7; 146 25; 150 35; 
 151 3; 152 0; 153 0; 154 1; 155 1; 
 156 9; 157 5; 158 19; 159 22; 160 17; 
 161 8; 162 6; 163 2; 164 2; 165 1; 
 166 1; 167 1; 168 1; 169 2; 170 17; 
 171 6; 172 729; 173 130; 174 63; 175 10; 
 176 4; 177 1; 178 1; 179 1; 180 1; 
 181 1; 182 2; 183 1; 184 2; 185 1; 
 186 5; 187 3; 188 1000; 189 250; 190 106; 
 191 17; 193 0; 194 0; 195 0; 196 0; 
 197 0; 198 1; 199 2; 200 26; 201 8; 
 202 5; 203 3; 204 2; 205 2; 206 2; 
 207 3; 208 2; 209 2; 210 1; 211 0; 
 212 0; 213 0; 214 11; 215 5; 216 747; 
 217 178; 218 77; 219 12; 220 2; 221 0; 
 222 1; 223 1; 224 1; 225 1; 226 1; 
 227 1; 228 0; 229 0; 230 2; 231 316; 
 232 71; 233 30; 234 4; 235 1; 236 0; 
 237 0; 245 0; 246 0; 247 0; 248 0; 
 249 0; 250 0; 251 0; 259 0; 260 0; 
 261 0; 265 0; 267 0; 272 0; 273 0; 
 274 0; 275 0; 276 0; 277 0; 281 4; 
 282 1; 283 1; 284 0; 286 0; 287 0; 
 288 0; 289 0; 290 0; 291 0; 301 0; 
 303 0; 304 0; 305 0; 314 0; 329 0; 
 336 0; 353 0; 369 1; 370 0; 371 0; 
 372 0; 378 0; 379 0; 381 0; 408 0; 
 421 0; 438 0; 439 0; 446 0; 462 0; 
 468 0; 470 0; 489 0; 507 0; 510 0; 
 511 0; 527 0; 548 0; 555 0; 576 0; 
 590 0; 591 0; 595 0; 598 0; 

Name: M000000_A118008-101-xxx_NA_275135,75_PRED_MDN35_FAME_D118786
Synon: MST N: D118786
Synon: RI: 275135,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A118008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A118008-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7f0c501c-9b6d-47cf-a563-a9936372ddfc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 129
Num Peaks: 15
 79 127; 80 20; 86 610; 98 8; 100 782; 
 101 5; 106 7; 116 204; 142 678; 151 148; 
 168 103; 174 1000; 175 23; 188 49; 216 87; 

Name: M000000_A118009-101-xxx_NA_263465,88_PRED_MDN35_FAME_3-Methyl-2-oxopentanoic-acid_1_1MeOX_1TMS
Synon: MST N: 3-Methyl-2-oxopentanoic-acid_1_1MeOX_1TMS
Synon: RI: 263465,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A118009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A118009-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/24819bd9-99c8-4521-8979-25768e9e5cdb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 130
Num Peaks: 110
 70 74; 71 49; 76 40; 77 28; 78 11; 
 79 54; 80 19; 82 385; 83 112; 84 203; 
 85 285; 86 68; 87 16; 89 1000; 90 134; 
 91 87; 92 9; 93 3; 94 16; 95 5; 
 96 6; 97 11; 98 47; 99 77; 100 79; 
 101 15; 102 6; 103 14; 104 4; 105 23; 
 106 4; 107 3; 108 1; 109 3; 110 154; 
 111 16; 113 363; 114 303; 115 43; 116 95; 
 117 54; 118 14; 119 5; 120 1; 121 1; 
 122 1; 124 3; 125 1; 126 37; 127 23; 
 128 28; 129 26; 130 10; 131 5; 132 1; 
 133 4; 134 1; 135 3; 138 1; 140 44; 
 141 16; 142 13; 143 14; 144 9; 145 5; 
 146 1; 150 1; 154 15; 156 67; 157 13; 
 158 21; 159 4; 160 4; 161 1; 166 3; 
 168 1; 169 1; 170 1; 172 226; 173 33; 
 174 16; 175 3; 176 1; 182 3; 183 1; 
 184 10; 185 3; 186 1; 187 3; 189 513; 
 190 77; 191 28; 192 3; 193 1; 200 448; 
 201 78; 202 25; 203 214; 204 34; 205 11; 
 206 1; 207 5; 208 1; 209 1; 216 66; 
 217 11; 218 4; 221 1; 230 1; 281 1; 

Name: M000000_A118010-101-xxx_NA_267389,91_PRED_MDN35_FAME_Unknown#bth-pae-067
Synon: MST N: Unknown#bth-pae-067
Synon: RI: 267389,91
Synon: RI MDN35 FAME: PRED
Synon: MST: A118010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A118010-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/02749083-bc53-4024-a8ca-1765af11f0d0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 131
Num Peaks: 19
 100 55; 103 62; 115 51; 117 35; 118 21; 
 132 1000; 133 422; 134 118; 135 27; 160 32; 
 162 101; 163 19; 173 19; 177 93; 178 10; 
 200 7; 206 546; 207 70; 208 42; 

Name: M000507_A119001-101-xxx_NA_258939,19_PRED_MDN35_FAME_Phosphoric acid monomethyl ester (2TMS)
Synon: MST N: Phosphoric acid monomethyl ester (2TMS)
Synon: RI: 258939,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A119001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A119001-101-xxx_
Synon: MST SEL MASS: 241|256|211|163|225
Synon: METB: M000507_no_preferred
Synon: METB N: Dihydrogen methyl phosphate
Synon: METB N: methyl dihydrogen phosphate
Synon: METB N: methyl phosphate
Synon: METB N: MMP
Synon: METB N: Monomethyl dihydrogen phosphate
Synon: METB N: monomethyl phosphate
Synon: METB N: O-Methyl phosphate
Synon: METB N: Phosphate, monomethyl-
Synon: METB N: Phosphoric acid monomethyl ester
Synon: METB MAPMAN: monomethylphosphate
Synon: METB InChI: InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)
Synon: METB InChIKey: CAAULPUQFIIOTL-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4485adb0-af5f-4a51-bf60-702f4c975de2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C7H21O4PSi2
MW: 256,384
CAS#: 18291-81-1
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 134
Num Peaks: 71
 70 101; 71 374; 76 20; 77 44; 79 48; 
 85 192; 87 26; 88 3; 89 91; 90 16; 
 91 30; 96 93; 98 92; 99 44; 101 10; 
 103 41; 104 8; 105 24; 107 24; 108 4; 
 109 8; 113 37; 115 32; 117 26; 119 39; 
 120 10; 121 30; 122 4; 123 15; 126 63; 
 127 25; 129 137; 130 39; 131 23; 132 52; 
 133 210; 134 31; 135 97; 136 12; 137 37; 
 142 40; 151 29; 152 6; 153 7; 163 211; 
 164 32; 165 28; 167 17; 170 282; 171 37; 
 179 7; 181 27; 183 7; 185 17; 195 69; 
 196 9; 197 10; 209 6; 210 9; 211 131; 
 212 21; 213 12; 225 14; 227 4; 241 1000; 
 242 163; 243 82; 244 10; 256 74; 257 16; 
 258 8; 

Name: M000017_A119002-101-xxx_NA_265366,06_PRED_MDN35_FAME_Isoleucine (1TMS)
Synon: MST N: Isoleucine (1TMS)
Synon: RI: 265366,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A119002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A119002-101-xxx_
Synon: MST SEL MASS: 86|188|170|146|130
Synon: METB: M000017_DL-_correct
Synon: METB N: Hile
Synon: METB N: isoleucine
Synon: METB N: Isoleucine
Synon: METB N: Pentanoic acid, 2-amino-3-methyl-, (R*,R*)-
Synon: METB N: rel-(2R,3R)-2-amino-3-methylpentanoic acid
Synon: METB N: Valeric acid, 2-amino-3-methyl-
Synon: METB CAS: 443-79-8
Synon: METB KEGG: C00407
Synon: METB MAPMAN: isoleucine
Synon: METB InChI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
Synon: METB InChIKey: AGPKZVBTJJNPAG-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ca6225b5-c1f1-4d23-824d-037c402134f4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H21NO2Si
MW: 203,354
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 135
Num Peaks: 53
 70 28; 71 4; 72 6; 76 20; 77 11; 
 81 1; 82 1; 84 11; 86 1000; 87 89; 
 88 8; 89 3; 91 8; 92 2; 93 1; 
 96 7; 97 1; 98 2; 99 5; 100 3; 
 101 2; 102 11; 103 32; 104 5; 105 4; 
 113 1; 114 1; 116 1; 117 3; 118 3; 
 119 1; 120 2; 127 5; 128 2; 129 1; 
 130 42; 131 16; 132 4; 142 19; 143 6; 
 144 2; 146 69; 158 2; 160 2; 161 1; 
 170 29; 171 8; 172 2; 173 1; 174 2; 
 188 29; 189 4; 190 1; 

Name: M000027_A119004-101-xxx_NA_273369,53_TRUE_MDN35_FAME_Alanine, beta- (2TMS)
Synon: MST N: Alanine, beta- (2TMS)
Synon: RI: 273369,53
Synon: RI MDN35 FAME: TRUE
Synon: MST: A119004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A119004-101-xxx_
Synon: MST SEL MASS: 176|102|218|147|204
Synon: METB: M000027_L-_preferred
Synon: METB N: 3-Aminopropanoate
Synon: METB N: 3-aminopropanoic acid
Synon: METB N: 3-Aminopropionic acid
Synon: METB N: Alanine, beta-
Synon: METB N: b-alanine,N,O-TBS
Synon: METB N: beta-alanine
Synon: METB N: beta-Alanine
Synon: METB N: beta-aminopropionic acid
Synon: METB N: H-beta-Ala-OH
Synon: METB N: omega-aminopropionic acid
Synon: METB CAS: 107-95-9
Synon: METB KEGG: C00099
Synon: METB MAPMAN: beta-Alanine
Synon: METB InChI: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
Synon: METB InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/07bf658e-b1b5-4d99-bb1c-2b51c77c7190.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H23NO2Si2
MW: 233,456
CAS#: 17891-86-0
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 136
Num Peaks: 75
 70 39; 71 18; 72 77; 76 23; 77 13; 
 80 7; 81 52; 82 4; 83 4; 84 11; 
 85 12; 86 98; 87 21; 88 15; 89 6; 
 90 3; 98 5; 99 66; 100 73; 101 39; 
 102 1000; 103 103; 104 41; 105 9; 106 2; 
 113 2; 114 2; 115 38; 116 39; 117 126; 
 118 15; 119 10; 120 1; 128 6; 129 12; 
 130 12; 131 45; 132 19; 133 32; 134 7; 
 135 2; 142 4; 143 1; 144 3; 145 2; 
 146 5; 150 5; 151 3; 160 5; 161 2; 
 162 1; 173 1; 174 2; 176 401; 177 65; 
 178 33; 179 3; 180 1; 188 1; 189 4; 
 190 7; 191 1; 192 1; 204 10; 205 2; 
 206 1; 216 8; 217 4; 218 104; 219 21; 
 220 10; 221 1; 232 5; 233 2; 234 1; 

Name: M000119_A119005-101-xxx_NA_282159,62_PRED_MDN35_FAME_Norleucine (1TMS)
Synon: MST N: Norleucine (1TMS)
Synon: RI: 282159,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A119005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A119005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000119_L-_preferred
Synon: METB N: ()-2-Aminocaproic acid
Synon: METB N: (2S)-2-aminohexanoic acid
Synon: METB N: (S)-()-2-Aminohexanoic acid
Synon: METB N: (S)-2-Aminohexanoic acid
Synon: METB N: 2-aminohexanoic acid
Synon: METB N: DL-2-Aminohexanoic acid
Synon: METB N: DL-Norleucine
Synon: METB N: L(+)-norleucine
Synon: METB N: L-(+)-norleucine
Synon: METB N: L-2-Aminohexanoate
Synon: METB N: L-2-aminohexanoic acid
Synon: METB N: L-2-Aminohexanoic acid
Synon: METB N: L-Aminohexanoate
Synon: METB N: L-Aminohexanoic acid
Synon: METB N: L-Norleucine
Synon: METB N: norleucine
Synon: METB N: Norleucine
Synon: METB N: NORLEUCINE
Synon: METB N: norleucine,N,O-TBS
Synon: METB CAS: 327-57-1
Synon: METB KEGG: C00408
Synon: METB MAPMAN: Norleucine
Synon: METB InChI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
Synon: METB InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000119_DL-_correct
Synon: METB N: ()-2-Aminocaproic acid
Synon: METB N: (2S)-2-aminohexanoic acid
Synon: METB N: (S)-()-2-Aminohexanoic acid
Synon: METB N: (S)-2-Aminohexanoic acid
Synon: METB N: 2-aminohexanoic acid
Synon: METB N: DL-2-Aminohexanoic acid
Synon: METB N: DL-Norleucine
Synon: METB N: L(+)-norleucine
Synon: METB N: L-(+)-norleucine
Synon: METB N: L-2-Aminohexanoate
Synon: METB N: L-2-aminohexanoic acid
Synon: METB N: L-2-Aminohexanoic acid
Synon: METB N: L-Aminohexanoate
Synon: METB N: L-Aminohexanoic acid
Synon: METB N: L-Norleucine
Synon: METB N: norleucine
Synon: METB N: Norleucine
Synon: METB N: NORLEUCINE
Synon: METB N: norleucine,N,O-TBS
Synon: METB CAS: 616-06-8
Synon: METB KEGG: C00408
Synon: METB MAPMAN: Norleucine
Synon: METB InChI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
Synon: METB InChIKey: LRQKBLKVPFOOQJ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/eca270c9-5cd2-4e55-8269-54f0afda8105.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H21NO2Si
MW: 203,354
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 137
Num Peaks: 297
 70 15; 71 0; 72 7; 76 31; 77 14; 
 78 1; 79 1; 80 0; 81 1; 82 1; 
 83 0; 84 9; 85 5; 86 1000; 87 99; 
 88 9; 89 3; 90 1; 91 6; 92 2; 
 93 1; 94 0; 95 0; 96 2; 97 1; 
 98 1; 99 6; 100 4; 101 3; 102 10; 
 103 50; 104 8; 105 4; 106 0; 107 0; 
 109 0; 110 0; 111 1; 112 1; 113 1; 
 114 2; 115 1; 116 2; 117 3; 118 2; 
 119 0; 120 0; 122 0; 124 0; 125 0; 
 126 1; 127 2; 128 23; 129 11; 130 24; 
 131 12; 132 3; 133 1; 134 0; 138 0; 
 140 0; 141 1; 142 12; 143 5; 144 4; 
 145 1; 146 29; 150 0; 152 0; 153 0; 
 154 0; 155 0; 156 1; 157 0; 158 1; 
 159 0; 160 3; 161 1; 162 0; 163 0; 
 164 0; 167 0; 168 0; 170 29; 171 13; 
 172 4; 173 1; 174 1; 175 0; 176 0; 
 178 0; 182 0; 183 0; 184 0; 185 0; 
 186 0; 187 0; 188 29; 189 5; 190 2; 
 191 0; 192 0; 193 0; 194 0; 195 0; 
 197 0; 198 0; 199 0; 200 0; 203 0; 
 204 0; 208 0; 209 0; 210 0; 211 0; 
 215 0; 217 0; 219 0; 220 0; 221 0; 
 224 0; 226 0; 227 0; 228 0; 229 0; 
 230 0; 234 0; 237 0; 238 0; 240 0; 
 242 0; 243 0; 247 0; 250 0; 251 0; 
 252 0; 254 0; 255 0; 256 0; 257 0; 
 258 0; 259 0; 260 0; 262 0; 265 0; 
 266 0; 267 0; 271 0; 273 0; 275 0; 
 279 0; 282 0; 283 0; 288 0; 289 0; 
 291 0; 292 0; 293 0; 294 0; 299 0; 
 300 0; 301 0; 302 0; 303 0; 310 0; 
 311 0; 312 0; 314 0; 319 0; 323 0; 
 325 0; 329 0; 335 0; 336 0; 337 0; 
 341 0; 343 0; 344 0; 346 0; 351 0; 
 352 0; 354 0; 357 0; 358 0; 365 0; 
 366 0; 369 0; 370 0; 373 0; 374 0; 
 376 0; 377 0; 380 0; 382 0; 387 0; 
 388 0; 389 0; 391 0; 393 0; 397 0; 
 399 0; 400 0; 401 0; 406 0; 407 0; 
 409 0; 419 0; 420 0; 424 0; 425 0; 
 426 0; 427 0; 429 0; 431 0; 432 0; 
 433 0; 434 0; 435 0; 438 0; 443 0; 
 445 0; 446 0; 447 0; 448 0; 449 0; 
 451 0; 455 0; 457 0; 459 0; 460 0; 
 461 0; 462 0; 466 0; 467 0; 468 0; 
 470 0; 475 0; 476 0; 478 0; 480 0; 
 481 0; 483 0; 486 0; 487 0; 491 0; 
 497 0; 499 0; 502 0; 503 0; 508 0; 
 512 0; 514 0; 515 0; 516 0; 517 0; 
 519 0; 521 0; 522 0; 523 0; 524 0; 
 528 0; 529 0; 530 0; 532 0; 533 0; 
 535 0; 536 0; 541 0; 543 0; 545 0; 
 548 0; 549 0; 551 0; 552 0; 553 0; 
 555 0; 556 0; 562 0; 564 0; 565 0; 
 567 0; 571 0; 573 0; 575 0; 576 0; 
 578 0; 583 0; 587 0; 588 0; 589 0; 
 590 0; 592 0; 593 0; 594 0; 596 0; 
 597 0; 600 0; 

Name: M000628_A119006-101-xxx_NA_278706,34_PRED_MDN35_FAME_Leucine, cyclo- (1TMS)
Synon: MST N: Leucine, cyclo- (1TMS)
Synon: RI: 278706,34
Synon: RI MDN35 FAME: PRED
Synon: MST: A119006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A119006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000628_L-_correct
Synon: METB N: 1-Amino-1-cyclopentanecarboxylic acid
Synon: METB N: 1-aminocyclopentane-1-carboxylic acid
Synon: METB N: 1-Amino-cyclopentanecarboxylic acid
Synon: METB N: 1-AMINOCYCLOPENTANECARBOXYLIC ACID
Synon: METB N: Cycloleucine
Synon: METB N: Cycloleucine1-Amino-cyclopentanecarboxylic acid
Synon: METB N: Cyclopentanecarboxylic acid, 1-amino-
Synon: METB N: Leucine, Cyclo-
Synon: METB CAS: 52-52-8
Synon: METB KEGG: C03969
Synon: METB InChI: InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)
Synon: METB InChIKey: NILQLFBWTXNUOE-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f65e59e8-09a6-4153-9186-90192be59ba1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H19NO2Si
MW: 201,338
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 138
Num Peaks: 68
 70 3; 71 4; 76 14; 77 8; 79 1; 
 80 7; 82 47; 84 1000; 85 78; 86 4; 
 87 1; 88 1; 89 1; 91 2; 92 1; 
 93 1; 94 3; 95 3; 96 1; 97 2; 
 98 2; 99 1; 100 2; 101 1; 102 4; 
 103 10; 104 1; 105 1; 110 2; 111 1; 
 112 3; 113 2; 114 2; 115 1; 116 2; 
 117 2; 123 1; 124 2; 125 5; 126 2; 
 127 1; 128 3; 129 1; 130 1; 138 2; 
 140 16; 141 5; 142 2; 143 1; 144 8; 
 145 1; 152 1; 156 3; 157 2; 158 4; 
 159 1; 160 1; 166 1; 168 95; 169 21; 
 170 6; 171 2; 172 3; 173 1; 184 1; 
 186 9; 187 1; 188 1; 

Name: M000890_A119007-101-xxx_NA_277313,97_PRED_MDN35_FAME_Phenylacetaldehyde (1MEOX) MP
Synon: MST N: Phenylacetaldehyde (1MEOX) MP
Synon: RI: 277313,97
Synon: RI MDN35 FAME: PRED
Synon: MST: A119007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A119007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000890_NA_correct
Synon: METB N: 1-Oxo-2-phenylethane
Synon: METB N: 2-Phenylethanal
Synon: METB N: alpha-tolualdehyde
Synon: METB N: alpha-Tolyaldehyde
Synon: METB N: Hyacinthin
Synon: METB N: phenylacetaldehyde
Synon: METB N: Phenylacetaldehyde
Synon: METB CAS: 122-78-1
Synon: METB KEGG: C00601
Synon: METB InChI: InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
Synon: METB InChIKey: DTUQWGWMVIHBKE-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c01ac257-a924-4a81-9f1f-c723f60c34ec.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H11NO
MW: 149,190
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 139
Num Peaks: 61
 76 40; 77 163; 78 104; 79 24; 80 5; 
 81 1; 86 16; 87 18; 89 422; 91 1000; 
 92 174; 93 11; 94 4; 95 4; 96 5; 
 100 2; 101 6; 102 23; 103 60; 104 84; 
 105 16; 106 7; 107 10; 108 5; 109 2; 
 111 5; 112 2; 114 6; 116 258; 117 762; 
 118 266; 119 23; 120 6; 121 19; 122 7; 
 123 3; 124 2; 125 1; 126 2; 128 3; 
 129 4; 130 6; 131 3; 132 5; 133 4; 
 135 3; 136 2; 137 3; 138 5; 139 5; 
 141 3; 142 2; 143 2; 144 2; 150 12; 
 151 5; 153 2; 155 3; 156 3; 177 3; 
 207 1; 

Name: M000000_A119010-101-xxx_NA_275016,28_PRED_MDN35_FAME_3-Methyl-2-oxopentanoic-acid_2_1MeOX_1TMS
Synon: MST N: 3-Methyl-2-oxopentanoic-acid_2_1MeOX_1TMS
Synon: RI: 275016,28
Synon: RI MDN35 FAME: PRED
Synon: MST: A119010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A119010-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b4e884a8-1026-4503-8005-7655afb1fb3c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 140
Num Peaks: 107
 70 81; 71 51; 76 62; 77 46; 78 22; 
 79 89; 80 22; 81 22; 82 465; 83 119; 
 84 276; 85 257; 86 151; 87 27; 89 1000; 
 90 89; 91 68; 92 8; 93 5; 94 5; 
 95 8; 96 11; 97 22; 98 57; 99 86; 
 100 86; 101 19; 102 11; 103 22; 104 3; 
 105 30; 106 5; 107 3; 109 3; 110 176; 
 111 19; 112 30; 113 381; 114 330; 115 195; 
 116 32; 117 65; 118 11; 119 5; 120 3; 
 123 3; 124 3; 126 49; 127 30; 128 49; 
 129 230; 130 35; 131 19; 132 3; 133 5; 
 134 3; 135 3; 137 3; 138 3; 140 97; 
 141 62; 142 41; 143 27; 144 11; 145 8; 
 151 3; 154 19; 155 5; 156 86; 157 27; 
 158 24; 159 3; 160 19; 161 3; 166 3; 
 170 3; 172 232; 173 35; 174 24; 175 3; 
 176 3; 182 3; 183 5; 184 11; 185 3; 
 186 3; 187 8; 189 573; 190 81; 191 32; 
 192 3; 193 3; 200 632; 201 103; 202 35; 
 203 262; 204 43; 205 16; 207 8; 208 3; 
 216 657; 217 119; 218 43; 219 5; 231 3; 
 267 3; 281 3; 

Name: M000000_A119011-101-xxx_NA_271590,16_PRED_MDN35_FAME_Unknown#bth-pae-015
Synon: MST N: Unknown#bth-pae-015
Synon: RI: 271590,16
Synon: RI MDN35 FAME: PRED
Synon: MST: A119011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A119011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e7535a83-3b84-4a32-8a72-7b924bc2111c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 141
Num Peaks: 39
 70 75; 71 33; 72 208; 85 17; 86 33; 
 87 33; 100 408; 101 42; 102 33; 103 42; 
 105 33; 113 33; 114 17; 115 58; 116 33; 
 117 100; 118 25; 119 25; 130 183; 131 408; 
 132 75; 133 225; 134 25; 145 25; 150 58; 
 158 17; 174 458; 175 67; 176 42; 188 58; 
 189 25; 190 25; 262 1000; 263 242; 264 125; 
 265 17; 277 125; 278 33; 279 17; 

Name: M000000_A119012-101-xxx_NA_270490,62_PRED_MDN35_FAME_Unknown#sst-cgl-004
Synon: MST N: Unknown#sst-cgl-004
Synon: RI: 270490,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A119012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A119012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1b59bd84-48d4-46fb-aae3-bf5b8e47444c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 142
Num Peaks: 15
 71 62; 72 67; 99 44; 100 197; 101 41; 
 113 215; 114 33; 117 72; 124 82; 126 36; 
 140 267; 141 341; 142 74; 170 1000; 171 136; 

Name: M000424_A120001-101-xxx_NA_260776,19_PRED_MDN35_FAME_Dodecane
Synon: MST N: Dodecane
Synon: RI: 260776,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A120001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A120001-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|170
Synon: METB: M000424_n-_preferred
Synon: METB N: (TS1) n-dodecane (C12)
Synon: METB N: CH3-[CH2]10-CH3
Synon: METB N: dodecane
Synon: METB N: Dodecane
Synon: METB N: Dodecane, n-
Synon: METB N: Dodekan
Synon: METB N: n-Dodecan
Synon: METB N: n-dodecane
Synon: METB N: n-Dodecane
Synon: METB CAS: 112-40-3
Synon: METB KEGG: C08374
Synon: METB InChI: InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
Synon: METB InChIKey: SNRUBQQJIBEYMU-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1310facd-f2bf-4fd7-bc20-b21df06ede79.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H26
MW: 170,335
CAS#: 112-40-3
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 145
Num Peaks: 57
 70 239; 71 1000; 72 53; 76 0; 77 6; 
 78 2; 79 7; 80 1; 81 5; 82 21; 
 83 59; 84 122; 85 497; 86 31; 87 1; 
 88 0; 89 1; 90 0; 91 2; 92 0; 
 93 0; 94 0; 95 1; 96 5; 97 24; 
 98 86; 99 85; 100 6; 103 0; 104 0; 
 105 0; 106 0; 107 0; 109 0; 110 1; 
 111 5; 112 49; 113 49; 114 4; 115 0; 
 123 0; 124 0; 125 1; 126 22; 127 35; 
 128 3; 139 0; 140 9; 141 17; 142 2; 
 143 0; 154 0; 155 0; 168 1; 170 37; 
 171 5; 172 0; 

Name: M000887_A120002-101-xxx_NA_294673,22_TRUE_MDN35_FAME_Acetoacetic acid (2TMS) BP
Synon: MST N: Acetoacetic acid (2TMS) BP
Synon: RI: 294673,22
Synon: RI MDN35 FAME: TRUE
Synon: MST: A120002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A120002-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000887_NA_correct
Synon: METB N: 3-oxobutanoic acid
Synon: METB N: acetoacetic acid
Synon: METB N: Acetoacetic acid
Synon: METB N: beta-Ketobutyric acid
Synon: METB KEGG: C00164
Synon: METB InChI: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
Synon: METB InChIKey: WDJHALXBUFZDSR-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/60c6de85-703a-46c7-86e6-51177875c045.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H22O3Si2
MW: 246,451
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 146
Num Peaks: 102
 70 55; 72 152; 76 42; 77 156; 79 33; 
 80 3; 81 4; 82 47; 83 20; 84 51; 
 85 55; 87 40; 88 12; 89 30; 90 3; 
 91 8; 93 10; 94 8; 96 9; 97 33; 
 98 17; 99 434; 100 44; 101 49; 102 23; 
 103 60; 104 10; 105 30; 106 3; 107 7; 
 108 26; 111 6; 112 34; 113 75; 114 38; 
 115 127; 116 27; 117 54; 118 8; 119 25; 
 121 1; 124 2; 125 5; 126 27; 127 18; 
 128 17; 129 18; 131 122; 132 29; 133 360; 
 134 48; 135 32; 136 1; 139 8; 140 3; 
 141 82; 142 13; 143 103; 144 13; 145 12; 
 146 7; 150 21; 151 16; 153 3; 155 4; 
 156 75; 157 393; 158 57; 159 43; 160 2; 
 161 1; 163 57; 165 3; 172 1; 173 40; 
 174 9; 175 6; 184 2; 187 1; 189 5; 
 197 2; 198 1; 202 2; 203 1; 204 6; 
 208 1; 215 4; 228 1; 229 8; 230 3; 
 231 1000; 232 196; 233 87; 234 8; 235 1; 
 246 18; 247 3; 248 1; 249 0; 250 0; 
 418 0; 600 0; 

Name: M000884_A120003-101-xxx_NA_283770,66_PRED_MDN35_FAME_Isobutanoic acid, 3-amino- (2TMS)
Synon: MST N: Isobutanoic acid, 3-amino- (2TMS)
Synon: RI: 283770,66
Synon: RI MDN35 FAME: PRED
Synon: MST: A120003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A120003-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000884_NA_correct
Synon: METB N: 2-(aminomethyl)propionic acid
Synon: METB N: 3-amino-2-methylpropanoic acid
Synon: METB N: 3-Aminoisobutyrate (BAIB)
Synon: METB N: 3-aminoisobutyric acid
Synon: METB N: alpha-Methyl-beta-alanine
Synon: METB N: BAIB
Synon: METB N: beta-aminoisobutyric acid
Synon: METB N: Isobutanoic acid, 3-amino-
Synon: METB KEGG: C01205
Synon: METB InChI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
Synon: METB InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c64045af-ec83-477d-abf4-750b4f52d3f2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H25NO2Si2
MW: 247,482
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 147
Num Peaks: 160
 70 22; 72 35; 76 13; 77 11; 78 1; 
 79 2; 80 0; 81 15; 82 4; 83 2; 
 84 8; 85 3; 86 61; 87 17; 88 9; 
 89 3; 90 1; 91 1; 92 0; 93 0; 
 94 2; 95 1; 96 1; 97 1; 98 6; 
 99 3; 100 31; 101 15; 102 1000; 103 105; 
 104 40; 105 5; 106 1; 107 0; 108 0; 
 109 1; 110 0; 112 1; 113 9; 114 15; 
 115 14; 116 6; 117 10; 118 2; 119 3; 
 120 0; 124 0; 125 0; 128 1; 129 9; 
 130 13; 131 52; 132 13; 133 20; 134 4; 
 135 2; 136 0; 142 3; 143 4; 144 1; 
 145 1; 146 3; 150 2; 152 0; 153 0; 
 154 0; 156 1; 158 1; 159 0; 160 1; 
 161 0; 162 1; 163 1; 164 0; 165 0; 
 172 0; 174 1; 175 0; 176 74; 177 13; 
 178 6; 179 0; 186 0; 190 0; 192 0; 
 194 0; 202 0; 203 0; 204 0; 208 0; 
 215 0; 216 0; 217 0; 218 33; 219 7; 
 220 3; 221 0; 225 0; 226 0; 227 0; 
 230 1; 231 0; 232 13; 233 2; 234 1; 
 235 0; 246 0; 248 0; 266 0; 281 0; 
 282 0; 292 0; 294 0; 299 0; 312 0; 
 319 0; 336 0; 352 0; 363 0; 379 0; 
 380 0; 382 0; 392 0; 400 0; 401 0; 
 403 0; 425 0; 427 0; 430 0; 434 0; 
 446 0; 449 0; 457 0; 461 0; 463 0; 
 468 0; 471 0; 474 0; 484 0; 485 0; 
 487 0; 493 0; 495 0; 496 0; 522 0; 
 532 0; 546 0; 547 0; 549 0; 555 0; 
 559 0; 561 0; 570 0; 571 0; 574 0; 
 576 0; 583 0; 590 0; 596 0; 598 0; 

Name: M000198_A121001-101-xxx_NA_281258,31_PRED_MDN35_FAME_Butyric acid, 3-amino-, DL- (2TMS)
Synon: MST N: Butyric acid, 3-amino-, DL- (2TMS)
Synon: RI: 281258,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A121001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A121001-101-xxx_
Synon: MST SEL MASS: 116|232|190|100|87
Synon: METB: M000198_L-_preferred
Synon: METB N: ()-3-Aminobutyric acid
Synon: METB N: 3-aminobutanoic acid
Synon: METB N: 3-Aminobutyric acid
Synon: METB N: 3-methyl-beta-alanine
Synon: METB N: beta-Aminobutyric acid
Synon: METB N: Butyric acid, 3-amino-
Synon: METB N: DL-3-Aminobutyric acid
Synon: METB MAPMAN: 3-Aminobutyrate
Synon: METB InChI: InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Synon: METB InChIKey: OQEBBZSWEGYTPG-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000198_DL-_correct
Synon: METB N: ()-3-Aminobutyric acid
Synon: METB N: 3-aminobutanoic acid
Synon: METB N: 3-Aminobutyric acid
Synon: METB N: 3-methyl-beta-alanine
Synon: METB N: beta-Aminobutyric acid
Synon: METB N: Butyric acid, 3-amino-
Synon: METB N: DL-3-Aminobutyric acid
Synon: METB CAS: 2835-82-7
Synon: METB MAPMAN: 3-Aminobutyrate
Synon: METB InChI: InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
Synon: METB InChIKey: OQEBBZSWEGYTPG-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/af2b4f7b-83b8-4ae2-bd11-64dbdeedb6b7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H25NO2Si2
MW: 247,482
CAS#: 58521-54-3
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 148
Num Peaks: 40
 70 25; 71 10; 76 15; 77 8; 79 4; 
 80 2; 84 20; 85 8; 86 19; 87 68; 
 98 7; 99 32; 100 294; 101 40; 102 36; 
 103 10; 114 27; 116 1000; 117 173; 118 52; 
 119 7; 129 4; 130 19; 131 32; 132 15; 
 133 30; 134 5; 142 8; 143 6; 174 15; 
 188 12; 189 21; 190 147; 191 29; 192 13; 
 232 138; 233 30; 234 14; 246 4; 247 4; 

Name: M000240_A121002-101-xxx_NA_282637,47_TRUE_MDN35_FAME_Cyclopropanecarboxylic acid, 1-amino- (2TMS)
Synon: MST N: Cyclopropanecarboxylic acid, 1-amino- (2TMS)
Synon: RI: 282637,47
Synon: RI MDN35 FAME: TRUE
Synon: MST: A121002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A121002-101-xxx_
Synon: MST SEL MASS: 202|128|230|245|186
Synon: METB: M000240_no_preferred
Synon: METB N: 1-aminocyclopropane-1-carboxylic acid
Synon: METB N: 1-Aminocyclopropane-1-carboxylic acid
Synon: METB N: 1-aminocyclopropanecarboxylic acid
Synon: METB N: 1-Aminocyclopropanecarboxylic acid
Synon: METB N: 1-Aminocyclopropanecarboxylic acid hydrochloride
Synon: METB N: ACPC
Synon: METB N: Cyclopropanecarboxylic acid, 1-amino-
Synon: METB CAS: 22059-21-8
Synon: METB KEGG: C01234
Synon: METB MAPMAN: 1-Aminocyclopropanecarboxylate
Synon: METB InChI: InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
Synon: METB InChIKey: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7e42f9a8-f490-4cca-a4dd-e7339245d9da.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H23NO2Si2
MW: 245,466
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 149
Num Peaks: 130
 70 85; 71 51; 72 252; 76 55; 77 91; 
 78 11; 79 11; 80 7; 81 9; 82 25; 
 83 93; 84 150; 85 121; 86 111; 87 51; 
 88 21; 89 12; 90 4; 91 4; 93 7; 
 94 14; 96 22; 97 14; 98 141; 99 40; 
 100 165; 101 34; 102 33; 103 50; 104 9; 
 105 18; 106 3; 107 3; 110 23; 111 13; 
 112 209; 113 53; 114 68; 115 49; 116 39; 
 117 52; 118 15; 119 16; 120 3; 124 3; 
 126 71; 127 128; 128 1000; 129 149; 130 58; 
 131 123; 132 118; 133 223; 134 36; 135 16; 
 136 3; 137 3; 138 3; 139 3; 140 13; 
 141 4; 142 12; 143 7; 144 12; 145 7; 
 146 28; 150 34; 151 10; 152 3; 153 3; 
 154 4; 155 4; 156 19; 157 19; 158 46; 
 159 14; 160 12; 161 5; 162 6; 163 4; 
 164 3; 165 3; 166 3; 167 3; 168 3; 
 169 3; 170 6; 171 3; 172 27; 173 25; 
 174 53; 175 30; 176 9; 177 3; 178 3; 
 184 2; 186 85; 187 24; 188 28; 189 6; 
 190 41; 191 9; 192 4; 200 6; 202 996; 
 203 242; 204 104; 205 18; 206 4; 213 3; 
 214 8; 215 4; 216 46; 217 40; 218 13; 
 219 6; 220 3; 221 3; 222 3; 223 3; 
 224 2; 230 288; 231 72; 232 33; 233 7; 
 244 3; 245 197; 246 48; 247 23; 248 3; 

Name: M000449_A121003-101-xxx_NA_269296,62_PRED_MDN35_FAME_Isovaleric acid, 2-oxo- (1MEOX) (1TMS) BP
Synon: MST N: Isovaleric acid, 2-oxo- (1MEOX) (1TMS) BP
Synon: RI: 269296,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A121003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A121003-101-xxx_
Synon: MST SEL MASS: 186|202|89|128|100
Synon: METB: M000449_NA_preferred
Synon: METB N: 2-Keto-3-methylbutyric acid
Synon: METB N: 2-Ketovaline
Synon: METB N: 3-methyl-2-oxobutanoic acid
Synon: METB N: 3-Methyl-2-oxobutyric acid
Synon: METB N: alpha-Ketovaline
Synon: METB N: Valine, 2-oxo-
Synon: METB CAS: 759-05-7
Synon: METB KEGG: C00141
Synon: METB InChI: InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
Synon: METB InChIKey: QHKABHOOEWYVLI-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0c722639-60a6-4ee5-b0c0-e624a10df0fc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H19NO3Si
MW: 217,338
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 150
Num Peaks: 83
 70 117; 71 34; 72 126; 76 39; 77 29; 
 78 7; 79 16; 81 4; 82 12; 83 30; 
 84 269; 85 43; 86 131; 87 13; 88 8; 
 89 1000; 90 88; 91 45; 92 2; 93 3; 
 94 3; 95 3; 96 50; 97 10; 98 23; 
 99 100; 100 320; 101 71; 102 10; 103 13; 
 104 2; 105 110; 106 10; 107 6; 109 1; 
 110 3; 111 4; 112 34; 113 12; 114 17; 
 115 5; 116 11; 117 91; 118 13; 119 4; 
 124 1; 125 1; 126 39; 127 190; 128 239; 
 129 36; 130 14; 131 5; 132 3; 133 3; 
 140 20; 141 49; 142 59; 143 89; 144 17; 
 145 4; 156 2; 157 9; 158 7; 159 1; 
 170 8; 171 4; 172 3; 174 13; 175 1; 
 186 273; 187 42; 188 16; 189 3; 202 423; 
 203 66; 204 21; 205 3; 207 11; 217 11; 
 218 3; 221 3; 281 3; 

Name: M000030_A122001-101-xxx_NA_272492,56_PRED_MDN35_FAME_Valine (2TMS)
Synon: MST N: Valine (2TMS)
Synon: RI: 272492,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A122001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A122001-101-xxx_
Synon: MST SEL MASS: 144|218|156|246|100
Synon: METB: M000030_L-_preferred
Synon: METB N: (2S)-2-amino-3-methylbutanoic acid
Synon: METB N: (S)-alpha-Aminoisovaleric acid
Synon: METB N: (S)-valine
Synon: METB N: 2-Amino-3-methylbutyric acid
Synon: METB N: Butanoic acid, 2-amino-3-methyl-
Synon: METB N: Butanoic acid, 2-amino-3-methyl-, L
Synon: METB N: Isovaleric acid, 2-amino-
Synon: METB N: L-2-Amino-3-methylbutanoic acid
Synon: METB N: L-Valin
Synon: METB N: L-valine
Synon: METB N: L-Valine
Synon: METB N: V
Synon: METB N: Val
Synon: METB N: Valine
Synon: METB N: VALINE
Synon: METB N: Valine, L-
Synon: METB CAS: 72-18-4
Synon: METB KEGG: C00183
Synon: METB MAPMAN: valine
Synon: METB InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
Synon: METB InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c3f371a7-0c27-4fe9-90d7-53f8e8bf963f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H27NO2Si2
MW: 261,509
CAS#: 7364-44-5
Comment: consensus spectrum of 23 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 152
Num Peaks: 37
 70 19; 72 36; 82 7; 85 11; 86 19; 
 87 7; 98 8; 100 108; 101 17; 102 12; 
 103 22; 112 7; 114 17; 115 10; 117 12; 
 128 20; 129 14; 130 26; 131 20; 132 21; 
 133 29; 134 6; 142 7; 144 1000; 145 138; 
 146 68; 156 21; 157 6; 158 5; 160 6; 
 163 5; 174 6; 203 7; 218 178; 219 42; 
 220 17; 246 10; 

Name: M000000_A122002-101-xxx_NA_279719,84_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 279719,84
Synon: RI MDN35 FAME: PRED
Synon: MST: A122002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A122002-101-xxx_
Synon: MST SEL MASS: 116|144|82|218
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/464883ce-1e2e-4f08-954a-214714913b59.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 153
Num Peaks: 40
 70 202; 72 111; 82 513; 83 49; 84 260; 
 86 84; 87 19; 88 35; 89 160; 90 21; 
 97 28; 98 12; 99 32; 100 77; 102 56; 
 104 21; 112 19; 114 56; 116 1000; 117 111; 
 118 30; 126 12; 128 39; 131 14; 132 12; 
 133 14; 140 30; 142 23; 144 253; 145 37; 
 155 26; 156 14; 218 37; 219 9; 233 21; 
 388 5; 399 5; 418 5; 521 5; 554 2; 

Name: M000427_A122003-101-xxx_NA_300994,53_PRED_MDN35_FAME_Malonic acid (2TMS)
Synon: MST N: Malonic acid (2TMS)
Synon: RI: 300994,53
Synon: RI MDN35 FAME: PRED
Synon: MST: A122003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A122003-101-xxx_
Synon: MST SEL MASS: 233|248|147|133|109
Synon: METB: M000427_NA_correct
Synon: METB N: H2malo
Synon: METB N: HOOC-CH2-COOH
Synon: METB N: malonic acid
Synon: METB N: Malonic acid
Synon: METB N: propanedioic acid
Synon: METB N: Propanedioic acid
Synon: METB CAS: 141-82-2
Synon: METB KEGG: C00383
Synon: METB InChI: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
Synon: METB InChIKey: OFOBLEOULBTSOW-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Dicarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/71087795-0d05-4f53-9895-7fda539a7b03.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H20O4Si2
MW: 248,424
CAS#: 18457-04-0
Comment: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 154
Num Peaks: 30
 72 694; 76 216; 77 145; 87 172; 88 102; 
 89 78; 99 498; 101 228; 102 61; 103 127; 
 105 83; 109 220; 115 201; 116 161; 117 259; 
 119 55; 131 524; 132 81; 133 714; 134 101; 
 135 62; 143 308; 150 168; 173 59; 189 101; 
 217 100; 233 1000; 234 196; 235 106; 248 147; 

Name: M000891_A122004-101-xxx_NA_300474,84_TRUE_MDN35_FAME_Malonic acid, methyl- (2TMS)
Synon: MST N: Malonic acid, methyl- (2TMS)
Synon: RI: 300474,84
Synon: RI MDN35 FAME: TRUE
Synon: MST: A122004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A122004-101-xxx_
Synon: MST SEL MASS: 247|218|133|157
Synon: METB: M000891_NA_correct
Synon: METB N: 2-methylmalonic acid
Synon: METB N: alpha-methylmalonic acid
Synon: METB N: Malonic acid, methyl-
Synon: METB N: methylmalonic acid
Synon: METB N: Methylmalonic acid
Synon: METB N: methylpropanedioic acid
Synon: METB CAS: 516-05-2
Synon: METB KEGG: C02170
Synon: METB InChI: InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
Synon: METB InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/68b7ca61-577a-4994-8804-8ba194e88278.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H22O4Si2
MW: 262,451
CAS#: 40333-07-1
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 155
Num Peaks: 149
 70 126; 71 183; 72 630; 76 300; 77 197; 
 80 3; 81 26; 82 7; 83 731; 84 106; 
 85 175; 86 363; 87 178; 88 45; 89 84; 
 90 26; 91 9; 92 4; 94 308; 95 36; 
 97 24; 98 5; 99 102; 100 17; 101 71; 
 102 76; 103 167; 104 44; 105 114; 106 19; 
 107 12; 108 27; 109 2; 110 1; 111 4; 
 112 5; 113 547; 114 87; 115 350; 116 326; 
 117 457; 118 63; 119 176; 120 53; 121 7; 
 122 3; 123 3; 124 2; 127 9; 128 11; 
 129 372; 130 244; 131 615; 132 123; 133 790; 
 134 139; 135 73; 136 9; 137 5; 138 3; 
 139 26; 140 3; 141 3; 142 4; 143 23; 
 144 9; 145 17; 146 24; 150 213; 151 51; 
 152 8; 154 5; 155 4; 156 5; 157 304; 
 158 48; 159 38; 160 6; 161 8; 162 5; 
 163 103; 164 20; 165 12; 166 3; 169 2; 
 171 21; 172 145; 173 32; 174 45; 175 66; 
 176 10; 177 5; 180 0; 183 25; 184 3; 
 185 3; 186 3; 187 22; 188 6; 189 10; 
 190 46; 191 32; 192 10; 193 27; 194 1; 
 196 1; 197 1; 198 2; 200 2; 201 3; 
 202 2; 203 235; 204 52; 205 38; 206 6; 
 207 32; 208 2; 209 2; 211 1; 217 53; 
 218 802; 219 165; 220 87; 221 15; 222 4; 
 225 1; 226 2; 229 2; 230 2; 231 101; 
 232 38; 233 12; 234 4; 235 3; 237 3; 
 239 1; 246 3; 247 1000; 248 222; 249 108; 
 250 16; 262 104; 263 23; 264 12; 265 31; 
 266 1; 278 1; 409 1; 410 0; 

Name: M000000_A122011-101-xxx_NA_293662,34_PRED_MDN35_FAME_Dihydroxyacetone_2TMS
Synon: MST N: Dihydroxyacetone_2TMS
Synon: RI: 293662,34
Synon: RI MDN35 FAME: PRED
Synon: MST: A122011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A122011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5b6c2e81-9849-43f8-b12a-4a31883e91e0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 156
Num Peaks: 49
 70 6; 71 6; 72 31; 76 6; 77 4; 
 79 2; 80 4; 81 6; 85 7; 86 2; 
 87 98; 88 33; 89 7; 94 2; 99 4; 
 101 28; 102 28; 103 1000; 104 91; 105 43; 
 106 2; 113 2; 115 20; 116 4; 117 7; 
 119 6; 129 104; 130 11; 131 15; 132 2; 
 133 43; 134 6; 135 4; 150 2; 161 4; 
 163 2; 175 2; 189 366; 190 65; 191 31; 
 192 4; 203 2; 204 4; 217 9; 218 7; 
 219 126; 220 20; 221 9; 234 2; 

Name: M001240_A122014-101-xxx_NA_300913,47_PRED_MDN35_FAME_Levulinic acid (1MEOX) (1TMS) BP
Synon: MST N: Levulinic acid (1MEOX) (1TMS) BP
Synon: RI: 300913,47
Synon: RI MDN35 FAME: PRED
Synon: MST: A122014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A122014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001240_NA_correct
Synon: METB N: 3-acetylpropionic acid
Synon: METB N: 3-ketobutane-1-carboxylic acid
Synon: METB N: 4-ketovaleric acid
Synon: METB N: 4-oxopentanoic acid
Synon: METB N: 4-Oxopentanoic acid
Synon: METB N: 4-oxovaleric acid
Synon: METB N: 4-Oxovaleric acid
Synon: METB N: beta-acetylpropionic acid
Synon: METB N: gamma-ketovaleric acid
Synon: METB N: LAEVULINIC ACID
Synon: METB N: Laevulinsaeure
Synon: METB N: LEVA
Synon: METB N: levulic acid
Synon: METB N: levulinic acid
Synon: METB N: Levulinic acid
Synon: METB N: Levulinsaeure
Synon: METB InChI: InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
Synon: METB InChIKey: JOOXCMJARBKPKM-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ad2171a3-90cc-4458-a609-1ef06902116d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H19NO3Si
MW: 217,338
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 159
Num Peaks: 113
 70 41; 71 23; 72 77; 76 53; 77 37; 
 78 4; 79 7; 80 6; 81 2; 82 8; 
 83 2; 84 21; 85 33; 86 59; 88 9; 
 89 633; 90 53; 91 39; 92 2; 93 1; 
 94 1; 95 4; 96 241; 97 63; 98 25; 
 99 160; 100 1000; 101 76; 102 8; 103 8; 
 104 1; 105 0; 106 0; 107 0; 108 0; 
 109 0; 110 1; 111 2; 112 7; 113 3; 
 114 4; 115 14; 116 9; 117 5; 118 1; 
 119 10; 120 1; 121 0; 124 1; 125 0; 
 126 5; 127 408; 128 56; 129 113; 130 37; 
 131 17; 132 2; 133 0; 140 2; 142 135; 
 143 28; 144 11; 145 2; 146 2; 152 4; 
 153 1; 154 3; 155 1; 156 6; 157 1; 
 158 6; 159 1; 160 0; 161 0; 162 0; 
 165 0; 167 0; 168 0; 169 0; 170 43; 
 171 6; 172 3; 173 0; 174 25; 175 4; 
 176 1; 185 0; 186 43; 187 7; 188 2; 
 189 0; 190 0; 196 0; 197 0; 200 0; 
 202 4; 203 0; 204 0; 216 0; 217 50; 
 218 7; 219 2; 220 0; 234 0; 244 0; 
 259 0; 269 0; 286 0; 326 0; 386 0; 
 459 0; 480 0; 556 0; 

Name: M000870_A123002-101-xxx_NA_287823,28_PRED_MDN35_FAME_similar to Pentasiloxane, dodecamethyl
Synon: MST N: similar to Pentasiloxane, dodecamethyl
Synon: RI: 287823,28
Synon: RI MDN35 FAME: PRED
Synon: MST: A123002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A123002-101-xxx_
Synon: MST SEL MASS: 281|369|249|265
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a7c45de2-5e35-4e3e-80b4-48d9af73a544.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 160
Num Peaks: 40
 79 11; 85 11; 89 11; 117 44; 119 11; 
 131 33; 133 55; 146 22; 165 11; 169 33; 
 177 11; 179 11; 189 11; 191 44; 192 11; 
 193 22; 203 11; 205 22; 207 110; 208 22; 
 209 11; 221 11; 247 11; 249 77; 250 22; 
 251 22; 265 99; 266 33; 267 22; 279 11; 
 281 1000; 282 262; 283 174; 284 33; 285 11; 
 353 11; 369 240; 370 88; 371 55; 372 11; 

Name: M000452_A123003-101-xxx_NA_277992,03_PRED_MDN35_FAME_Glyceraldehyde (1MEOX) (2TMS) MP
Synon: MST N: Glyceraldehyde (1MEOX) (2TMS) MP
Synon: RI: 277992,03
Synon: RI MDN35 FAME: PRED
Synon: MST: A123003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A123003-101-xxx_
Synon: MST SEL MASS: 133|160|200|263|232
Synon: METB: M000452_DL-_correct
Synon: METB N: (2R)-2,3-dihydroxypropanal
Synon: METB N: 2,3-Dihydroxypropionaldehyde|2,3-Dihydropropanal|Glycerose
Synon: METB N: 3,6-Di-O-(tert-butyldimethylsilyl)-D-galactal
Synon: METB N: D-(+)-glyceraldehyde
Synon: METB N: D-(+)-Glyceraldehyde
Synon: METB N: D-2,3-dihydroxypropanal
Synon: METB N: D-2,3-dihydroxypropionaldehyde
Synon: METB N: D-aldotriose
Synon: METB N: D-glyceraldehyde
Synon: METB N: D-glycerose
Synon: METB N: DL-Glyceraldehyde
Synon: METB N: DL-Glyeraldehyde
Synon: METB N: Glyceraldehyde
Synon: METB N: GLYCERALDEHYDE
Synon: METB CAS: 367-47-5
Synon: METB KEGG: C00577
Synon: METB InChI: InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2
Synon: METB InChIKey: MNQZXJOMYWMBOU-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Triose)
Synon: METB: M000452_D-_preferred
Synon: METB N: (2R)-2,3-dihydroxypropanal
Synon: METB N: 2,3-Dihydroxypropionaldehyde|2,3-Dihydropropanal|Glycerose
Synon: METB N: 3,6-Di-O-(tert-butyldimethylsilyl)-D-galactal
Synon: METB N: D-(+)-glyceraldehyde
Synon: METB N: D-(+)-Glyceraldehyde
Synon: METB N: D-2,3-dihydroxypropanal
Synon: METB N: D-2,3-dihydroxypropionaldehyde
Synon: METB N: D-aldotriose
Synon: METB N: D-glyceraldehyde
Synon: METB N: D-glycerose
Synon: METB N: DL-Glyceraldehyde
Synon: METB N: DL-Glyeraldehyde
Synon: METB N: Glyceraldehyde
Synon: METB N: GLYCERALDEHYDE
Synon: METB CAS: 453-17-8
Synon: METB KEGG: C00577
Synon: METB InChI: InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1
Synon: METB InChIKey: MNQZXJOMYWMBOU-VKHMYHEASA-N
Synon: METB CLASS: Sugar (Triose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a2d38dfc-d50d-4b24-8f17-e9d66db73c8e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H25NO3Si2
MW: 263,482
CAS#: 56196-02-2
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 161
Num Peaks: 79
 70 1000; 71 65; 76 26; 77 21; 84 29; 
 85 22; 86 43; 87 31; 88 28; 89 505; 
 90 42; 91 25; 98 8; 99 16; 100 429; 
 101 161; 102 190; 103 887; 104 90; 105 193; 
 106 15; 107 6; 112 9; 113 7; 114 50; 
 115 41; 116 26; 117 321; 118 34; 119 42; 
 126 21; 127 5; 128 17; 129 17; 130 6; 
 131 183; 132 20; 133 487; 134 63; 135 32; 
 142 16; 143 6; 144 6; 145 5; 150 8; 
 158 13; 160 315; 161 40; 162 13; 163 120; 
 164 19; 165 9; 172 16; 173 13; 174 11; 
 175 12; 177 3; 186 7; 189 103; 190 16; 
 191 140; 192 22; 193 11; 200 135; 201 28; 
 202 22; 203 5; 204 6; 205 15; 206 3; 
 216 12; 218 9; 232 67; 233 14; 234 5; 
 248 5; 263 51; 264 10; 265 5; 

Name: M000452_A123004-101-xxx_NA_289982,38_PRED_MDN35_FAME_Glyceraldehyde (1MEOX) (2TMS) BP
Synon: MST N: Glyceraldehyde (1MEOX) (2TMS) BP
Synon: RI: 289982,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A123004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A123004-101-xxx_
Synon: MST SEL MASS: 133|160|200|263|232
Synon: METB: M000452_DL-_correct
Synon: METB N: (2R)-2,3-dihydroxypropanal
Synon: METB N: 2,3-Dihydroxypropionaldehyde|2,3-Dihydropropanal|Glycerose
Synon: METB N: 3,6-Di-O-(tert-butyldimethylsilyl)-D-galactal
Synon: METB N: D-(+)-glyceraldehyde
Synon: METB N: D-(+)-Glyceraldehyde
Synon: METB N: D-2,3-dihydroxypropanal
Synon: METB N: D-2,3-dihydroxypropionaldehyde
Synon: METB N: D-aldotriose
Synon: METB N: D-glyceraldehyde
Synon: METB N: D-glycerose
Synon: METB N: DL-Glyceraldehyde
Synon: METB N: DL-Glyeraldehyde
Synon: METB N: Glyceraldehyde
Synon: METB N: GLYCERALDEHYDE
Synon: METB CAS: 367-47-5
Synon: METB KEGG: C00577
Synon: METB InChI: InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2
Synon: METB InChIKey: MNQZXJOMYWMBOU-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Triose)
Synon: METB: M000452_D-_preferred
Synon: METB N: (2R)-2,3-dihydroxypropanal
Synon: METB N: 2,3-Dihydroxypropionaldehyde|2,3-Dihydropropanal|Glycerose
Synon: METB N: 3,6-Di-O-(tert-butyldimethylsilyl)-D-galactal
Synon: METB N: D-(+)-glyceraldehyde
Synon: METB N: D-(+)-Glyceraldehyde
Synon: METB N: D-2,3-dihydroxypropanal
Synon: METB N: D-2,3-dihydroxypropionaldehyde
Synon: METB N: D-aldotriose
Synon: METB N: D-glyceraldehyde
Synon: METB N: D-glycerose
Synon: METB N: DL-Glyceraldehyde
Synon: METB N: DL-Glyeraldehyde
Synon: METB N: Glyceraldehyde
Synon: METB N: GLYCERALDEHYDE
Synon: METB CAS: 453-17-8
Synon: METB KEGG: C00577
Synon: METB InChI: InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1
Synon: METB InChIKey: MNQZXJOMYWMBOU-VKHMYHEASA-N
Synon: METB CLASS: Sugar (Triose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cf8a66af-9b58-44c0-9d49-bdab6fe2b1ed.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H25NO3Si2
MW: 263,482
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 162
Num Peaks: 95
 70 1000; 71 75; 76 26; 77 23; 79 3; 
 83 4; 84 28; 85 26; 86 45; 87 34; 
 88 29; 89 449; 90 38; 91 23; 98 10; 
 99 18; 100 517; 101 182; 102 232; 103 989; 
 104 102; 105 267; 106 21; 107 9; 112 12; 
 113 7; 114 61; 115 48; 116 29; 117 291; 
 118 30; 119 48; 120 4; 121 4; 126 13; 
 127 8; 128 27; 129 24; 130 9; 131 139; 
 132 22; 133 662; 134 89; 135 45; 136 4; 
 142 22; 143 8; 144 8; 145 6; 150 15; 
 151 4; 158 31; 159 4; 160 648; 161 83; 
 162 21; 163 326; 164 47; 165 25; 166 3; 
 172 20; 173 23; 174 48; 175 24; 176 6; 
 177 6; 186 10; 187 3; 188 4; 189 68; 
 190 21; 191 160; 192 27; 193 13; 201 19; 
 202 91; 203 19; 204 24; 205 21; 206 3; 
 207 9; 216 56; 217 230; 218 65; 219 23; 
 220 5; 232 80; 233 19; 234 8; 248 27; 
 249 6; 250 3; 263 57; 264 13; 265 3; 

Name: M000453_A123005-101-xxx_NA_285700,81_TRUE_MDN35_FAME_Hydroxyurea (3TMS)
Synon: MST N: Hydroxyurea (3TMS)
Synon: RI: 285700,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A123005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A123005-101-xxx_
Synon: MST SEL MASS: 277|292|171|249|100
Synon: METB: M000453_NA_preferred
Synon: METB N: carbamohydroxamic acid
Synon: METB N: carbamohydroximic acid
Synon: METB N: carbamoyl oxime
Synon: METB N: carbamyl hydroxamate
Synon: METB N: hydrea
Synon: METB N: Hydroxycarbamid
Synon: METB N: hydroxycarbamide
Synon: METB N: Hydroxyharnstoff
Synon: METB N: hydroxyurea
Synon: METB N: Hydroxyurea
Synon: METB N: N-carbamoylhydroxylamine
Synon: METB N: N-hydroxyurea
Synon: METB N: oxyurea
Synon: METB N: Urea, hydroxy-
Synon: METB CAS: 127-07-1
Synon: METB KEGG: C07044
Synon: METB InChI: InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)
Synon: METB InChIKey: VSNHCAURESNICA-UHFFFAOYSA-N
Synon: METB CLASS: Amide (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e2d5beb9-e800-4938-a41a-06583663f355.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H28N2O2Si3
MW: 292,598
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 163
Num Peaks: 211
 70 174; 71 215; 72 474; 76 121; 81 7; 
 85 139; 86 142; 87 206; 88 365; 89 303; 
 90 92; 91 39; 94 13; 95 2; 98 12; 
 99 370; 100 674; 101 178; 102 205; 103 149; 
 104 37; 105 95; 106 20; 109 2; 111 10; 
 112 3; 113 71; 114 70; 115 202; 116 124; 
 117 240; 118 124; 119 228; 120 78; 121 52; 
 122 8; 123 2; 124 6; 125 3; 126 3; 
 127 24; 128 13; 129 55; 130 104; 131 352; 
 132 590; 133 671; 134 198; 135 81; 136 27; 
 137 5; 138 8; 139 13; 141 25; 142 11; 
 143 40; 144 23; 145 57; 146 282; 150 100; 
 151 28; 152 9; 153 9; 154 12; 155 13; 
 156 11; 157 71; 158 32; 159 187; 160 253; 
 161 358; 162 283; 163 121; 164 41; 165 4; 
 166 12; 167 3; 168 2; 169 17; 170 12; 
 172 99; 173 62; 174 30; 175 35; 176 8; 
 177 28; 178 8; 179 4; 183 9; 185 16; 
 186 12; 187 337; 188 134; 189 142; 190 92; 
 191 47; 192 60; 193 18; 195 12; 197 11; 
 198 14; 199 10; 202 11; 203 17; 204 54; 
 205 45; 206 48; 207 127; 208 42; 209 21; 
 210 8; 211 11; 212 14; 213 12; 214 14; 
 215 23; 216 18; 217 228; 218 116; 219 65; 
 220 30; 221 100; 222 31; 223 26; 225 10; 
 226 14; 227 12; 228 9; 230 10; 231 71; 
 232 37; 233 11; 234 23; 235 8; 236 10; 
 237 13; 239 17; 243 15; 244 17; 245 17; 
 246 8; 247 20; 248 13; 249 140; 250 58; 
 251 20; 252 15; 253 6; 254 15; 255 9; 
 256 3; 257 8; 258 3; 260 14; 261 20; 
 262 37; 264 7; 266 11; 267 7; 268 3; 
 269 9; 271 9; 272 3; 274 3; 276 16; 
 277 1000; 278 459; 279 377; 280 77; 281 16; 
 283 21; 286 4; 287 9; 288 12; 289 17; 
 290 10; 291 24; 292 397; 293 69; 294 83; 
 295 31; 296 2; 297 10; 299 2; 300 5; 
 311 10; 314 4; 344 1; 356 0; 363 0; 
 368 0; 385 0; 392 0; 408 2; 424 0; 
 439 0; 442 1; 472 0; 474 1; 477 0; 
 479 2; 488 0; 518 0; 553 0; 555 0; 
 557 0; 558 2; 568 0; 575 0; 590 0; 
 596 0; 

Name: M000734_A123006-101-xxx_NA_299188,81_PRED_MDN35_FAME_Nonanoic acid methyl ester (FAME MIX)
Synon: MST N: Nonanoic acid methyl ester (FAME MIX)
Synon: RI: 299188,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A123006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A123006-101-xxx_
Synon: MST SEL MASS: 74|87|172|129|141
Synon: METB: M000734_n-_preferred
Synon: METB N: 1-nonanecarboxylic acid
Synon: METB N: C9acidMeO
Synon: METB N: Methyl ester nonanoic acid
Synon: METB N: Methyl n-nonanoate
Synon: METB N: methyl nonanoate
Synon: METB N: Methyl nonylate
Synon: METB N: Methyl pelargonate
Synon: METB N: Nonanoic acid methyl ester
Synon: METB N: Nonanoic acid methyl ester (FAME MIX)
Synon: METB N: Nonanoic acid methyl ester, n-
Synon: METB N: Nonanoic acid, methyl ester
Synon: METB N: Pelargonic acid methyl ester
Synon: METB CAS: 1731-84-6
Synon: METB InChI: InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
Synon: METB InChIKey: IJXHLVMUNBOGRR-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9fc84b34-da35-40aa-9df2-ace87c6e3070.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H20O2
MW: 172,265
CAS#: 1731-84-6
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 164
Num Peaks: 51
 70 37; 71 86; 72 7; 76 14; 77 6; 
 78 2; 79 16; 80 3; 81 38; 82 7; 
 83 83; 84 69; 85 12; 86 1; 87 1000; 
 88 93; 89 6; 91 1; 92 0; 93 4; 
 94 5; 95 5; 96 9; 97 44; 98 29; 
 99 3; 100 4; 101 111; 102 8; 107 0; 
 109 0; 111 9; 112 10; 113 2; 115 38; 
 116 5; 121 1; 122 1; 123 5; 125 1; 
 129 162; 130 13; 138 1; 139 2; 141 145; 
 142 14; 143 131; 144 12; 145 0; 157 0; 
 172 10; 

Name: M000887_A123007-101-xxx_NA_318712,75_TRUE_MDN35_FAME_Acetoacetic acid (2TMS) MP
Synon: MST N: Acetoacetic acid (2TMS) MP
Synon: RI: 318712,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A123007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A123007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000887_NA_correct
Synon: METB N: 3-oxobutanoic acid
Synon: METB N: acetoacetic acid
Synon: METB N: Acetoacetic acid
Synon: METB N: beta-Ketobutyric acid
Synon: METB KEGG: C00164
Synon: METB InChI: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
Synon: METB InChIKey: WDJHALXBUFZDSR-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/93334fd8-337e-4ae6-8276-4ec7c039d54d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H22O3Si2
MW: 246,451
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 165
Num Peaks: 161
 70 42; 71 64; 72 148; 76 53; 77 86; 
 80 1; 81 7; 82 44; 83 30; 84 41; 
 85 51; 86 11; 87 34; 88 5; 89 19; 
 90 2; 91 3; 92 2; 93 5; 94 4; 
 95 4; 96 4; 97 49; 98 19; 99 396; 
 100 46; 101 49; 102 13; 103 47; 104 8; 
 105 23; 106 3; 107 3; 108 25; 109 5; 
 110 1; 111 7; 112 21; 113 92; 114 35; 
 115 98; 116 12; 117 35; 118 6; 119 19; 
 120 3; 121 2; 122 0; 123 2; 124 0; 
 125 3; 126 27; 127 21; 128 26; 129 18; 
 130 4; 131 108; 132 20; 133 266; 134 36; 
 135 26; 136 3; 137 1; 138 1; 139 6; 
 140 2; 141 90; 142 13; 143 92; 144 10; 
 145 6; 146 3; 150 27; 151 17; 152 2; 
 153 1; 154 1; 155 5; 156 78; 157 480; 
 158 71; 159 35; 160 4; 161 1; 162 2; 
 163 72; 164 12; 165 6; 166 1; 169 0; 
 170 0; 171 3; 172 1; 173 42; 174 8; 
 175 5; 176 1; 177 0; 179 0; 180 0; 
 181 0; 182 0; 183 1; 184 1; 185 1; 
 186 0; 187 3; 188 1; 189 6; 190 2; 
 191 1; 192 1; 193 1; 194 1; 195 0; 
 196 0; 197 2; 198 1; 199 1; 200 0; 
 201 1; 202 1; 203 3; 204 7; 205 2; 
 206 1; 207 1; 208 0; 209 0; 210 0; 
 213 0; 215 7; 216 2; 217 1; 218 1; 
 219 0; 229 6; 230 3; 231 1000; 232 215; 
 233 97; 234 13; 235 3; 236 0; 237 0; 
 238 0; 239 0; 240 0; 245 1; 246 20; 
 247 5; 248 2; 249 0; 250 0; 251 0; 
 252 0; 253 0; 263 0; 264 0; 265 0; 
 279 0; 

Name: M000441_A123008-101-xxx_NA_306746,41_PRED_MDN35_FAME_Isocaproic acid, 2-oxo- (2TMS)
Synon: MST N: Isocaproic acid, 2-oxo- (2TMS)
Synon: RI: 306746,41
Synon: RI MDN35 FAME: PRED
Synon: MST: A123008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A123008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000441_NA_correct
Synon: METB N: 2,4,5-Trifluorophenyl isocyanate
Synon: METB N: 2-Ketoisocaproic acid
Synon: METB N: 2-OXO-4-METHYLPENTANOIC ACID
Synon: METB N: 2-Oxoisocaproate
Synon: METB N: 2-Oxoisocaproic acid
Synon: METB N: 4-Methyl-2-oxopentanoate
Synon: METB N: 4-methyl-2-oxopentanoic acid
Synon: METB N: 4-methyl-2-oxovaleric acid
Synon: METB N: 4-Methyl-2-oxovaleric acid
Synon: METB N: 4-Methyl-2-Oxovaleric acid
Synon: METB N: alpha-ketoisocaproic acid
Synon: METB N: Isocaproic acid, 2-oxo-
Synon: METB N: Ketoleucine
Synon: METB CAS: 816-66-0
Synon: METB KEGG: C00233
Synon: METB InChI: InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
Synon: METB InChIKey: BKAJNAXTPSGJCU-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3e0c38b5-253a-46a5-bda7-991e05d1bf35.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H26O3Si2
MW: 274,504
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 166
Num Peaks: 262
 70 255; 71 190; 72 504; 76 216; 77 325; 
 78 27; 79 76; 80 9; 81 60; 82 116; 
 83 451; 84 165; 85 151; 86 64; 87 170; 
 88 25; 89 77; 90 6; 91 30; 92 10; 
 93 34; 94 36; 95 98; 96 12; 97 73; 
 98 26; 99 299; 100 66; 101 220; 102 73; 
 103 238; 104 9; 105 75; 106 11; 107 14; 
 108 9; 109 40; 110 15; 111 59; 112 38; 
 113 262; 114 34; 115 164; 119 43; 120 6; 
 121 5; 123 2; 124 2; 125 62; 126 13; 
 127 339; 128 66; 129 46; 130 13; 131 459; 
 132 72; 133 1000; 134 125; 135 74; 136 9; 
 137 7; 138 2; 139 4; 140 5; 141 961; 
 142 132; 143 245; 144 43; 145 39; 146 31; 
 150 117; 151 46; 152 5; 153 3; 154 3; 
 155 26; 156 697; 157 431; 158 82; 159 58; 
 160 9; 161 13; 162 2; 163 13; 164 1; 
 167 1; 169 184; 170 29; 171 153; 172 19; 
 173 60; 174 17; 175 71; 176 12; 177 3; 
 181 0; 182 1; 183 17; 184 16; 185 17; 
 186 36; 187 65; 188 29; 189 9; 190 167; 
 191 22; 192 12; 195 2; 196 0; 197 2; 
 198 1; 199 9; 200 2; 201 99; 202 22; 
 203 8; 204 3; 206 2; 207 1; 209 1; 
 214 2; 215 881; 216 186; 217 75; 218 12; 
 219 2; 220 2; 223 0; 226 0; 229 5; 
 230 51; 231 285; 232 90; 233 36; 234 9; 
 241 0; 242 0; 243 10; 244 6; 245 3; 
 246 4; 247 3; 248 2; 249 1; 251 1; 
 252 1; 257 1; 258 26; 259 787; 260 178; 
 261 74; 262 13; 263 1; 264 0; 265 1; 
 266 1; 267 1; 268 0; 273 3; 274 173; 
 275 42; 276 14; 277 3; 278 1; 279 1; 
 281 0; 287 0; 290 0; 291 1; 305 0; 
 306 2; 307 1; 308 0; 310 0; 318 0; 
 320 1; 325 1; 334 0; 337 0; 338 0; 
 339 0; 340 0; 341 1; 346 1; 351 1; 
 352 1; 354 0; 355 1; 360 0; 361 0; 
 367 0; 369 0; 375 0; 376 0; 381 1; 
 387 1; 392 1; 400 0; 402 1; 405 1; 
 406 1; 407 0; 416 0; 418 0; 422 1; 
 428 0; 429 1; 431 0; 436 0; 437 0; 
 438 0; 445 1; 448 0; 451 0; 452 1; 
 453 0; 456 0; 462 0; 470 1; 472 1; 
 473 1; 474 0; 476 1; 477 0; 479 0; 
 482 0; 483 0; 484 0; 487 0; 490 0; 
 493 1; 495 1; 499 1; 501 0; 502 0; 
 505 1; 509 1; 510 0; 512 0; 517 1; 
 518 0; 524 0; 526 1; 538 0; 542 0; 
 543 0; 546 0; 555 1; 561 0; 562 0; 
 563 0; 564 0; 565 0; 568 0; 569 0; 
 571 1; 575 1; 577 0; 580 0; 595 1; 
 598 1; 600 1; 

Name: M000893_A124001-101-xxx_NA_295176,81_TRUE_MDN35_FAME_Propanoic acid, 2-amino-2-methyl-3-hydroxy- (2TMS)
Synon: MST N: Propanoic acid, 2-amino-2-methyl-3-hydroxy- (2TMS)
Synon: RI: 295176,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A124001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A124001-101-xxx_
Synon: MST SEL MASS: 130|146|160|248
Synon: METB: M000893_DL-_correct
Synon: METB N: 2-methylserine
Synon: METB N: alpha-Methyl-DL-serine
Synon: METB N: Propanoic acid, 2-amino-2-methyl-3-hydroxy-
Synon: METB KEGG: C02115
Synon: METB InChI: InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)
Synon: METB InChIKey: CDUUKBXTEOFITR-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/650b09f5-2cf3-493b-8adb-ec42679e75c0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H25NO3Si2
MW: 263,482
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 167
Num Peaks: 139
 70 116; 71 36; 72 47; 76 98; 77 64; 
 78 6; 79 8; 80 1; 82 2; 83 6; 
 84 23; 85 46; 86 16; 87 14; 88 34; 
 89 30; 90 11; 91 67; 92 7; 93 4; 
 94 1; 95 1; 96 7; 97 2; 98 11; 
 99 19; 100 64; 101 26; 102 41; 103 87; 
 104 12; 105 8; 106 1; 107 1; 109 0; 
 110 1; 111 1; 112 11; 113 10; 114 124; 
 115 121; 116 111; 117 118; 118 16; 119 11; 
 120 1; 121 1; 123 0; 124 0; 125 0; 
 126 1; 127 1; 128 9; 129 22; 130 1000; 
 131 144; 132 57; 133 60; 134 9; 135 6; 
 136 2; 137 2; 138 1; 139 1; 140 5; 
 141 7; 142 4; 143 5; 144 112; 145 33; 
 146 867; 150 3; 151 1; 153 1; 154 1; 
 156 6; 157 3; 158 171; 159 24; 160 828; 
 161 100; 162 35; 163 2; 164 0; 170 0; 
 171 0; 172 1; 173 26; 174 7; 175 4; 
 176 1; 177 1; 178 0; 180 0; 185 1; 
 186 1; 187 1; 188 2; 189 15; 190 2; 
 191 1; 192 1; 197 1; 198 0; 199 0; 
 200 0; 201 0; 202 7; 203 2; 204 6; 
 211 0; 212 0; 213 0; 214 1; 215 1; 
 216 0; 217 1; 220 17; 221 4; 222 2; 
 230 11; 231 9; 232 4; 233 5; 234 1; 
 235 0; 236 0; 238 0; 247 0; 248 29; 
 249 6; 250 2; 251 0; 252 0; 263 0; 
 265 0; 293 0; 482 0; 504 0; 

Name: M000000_A124002-101-xxx_NA_296848,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 296848,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A124002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A124002-101-xxx_
Synon: MST SEL MASS: 249|234|117|130|189
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cd0bbe92-ff57-42a7-a05e-985311e68fdc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 168
Num Peaks: 30
 70 61; 76 82; 77 143; 78 164; 79 1000; 
 80 61; 89 264; 101 61; 102 264; 103 448; 
 104 41; 105 61; 117 673; 118 61; 119 41; 
 127 61; 130 243; 131 184; 133 164; 134 61; 
 159 61; 163 41; 189 123; 205 102; 207 61; 
 221 20; 234 325; 235 61; 236 20; 249 143; 

Name: M000438_A124003-101-xxx_NA_313386_TRUE_MDN35_FAME_1,3-Dihydroxyaceton (1MEOX) (2TMS) MP
Synon: MST N: 1,3-Dihydroxyaceton (1MEOX) (2TMS) MP
Synon: RI: 313386
Synon: RI MDN35 FAME: TRUE
Synon: MST: A124003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A124003-101-xxx_
Synon: MST SEL MASS: 163|160|248|263|173
Synon: METB: M000438_NA_preferred
Synon: METB N: 1,3-Dihydroxy-2-propanone
Synon: METB N: 1,3-Dihydroxyaceton
Synon: METB N: 1,3-Dihydroxyacetone
Synon: METB N: 1,3-Dihydroxyacetone (DHA)
Synon: METB N: 1,3-Dihydroxydimethyl ketone
Synon: METB N: 1,3-dihydroxypropan-2-one
Synon: METB N: Acetone, 1,3-dihydroxy-
Synon: METB N: Dihydroxyacetone
Synon: METB N: DIHYDROXYACETONE
Synon: METB N: glycerone
Synon: METB CAS: 96-26-4
Synon: METB KEGG: C00184
Synon: METB InChI: InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
Synon: METB InChIKey: RXKJFZQQPQGTFL-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Triose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9225b7aa-30f8-42a6-b64a-cdb59d82557b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H25NO3Si2
MW: 263,482
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 169
Num Peaks: 89
 70 763; 71 52; 72 114; 76 18; 84 719; 
 85 72; 86 63; 87 40; 88 99; 89 804; 
 90 66; 91 35; 92 2; 96 6; 98 34; 
 99 19; 100 288; 101 54; 102 111; 103 1000; 
 104 97; 105 125; 106 10; 113 10; 114 246; 
 115 47; 116 44; 117 87; 118 11; 119 63; 
 120 5; 126 7; 128 46; 129 21; 130 22; 
 131 58; 132 11; 133 408; 134 50; 135 26; 
 142 205; 143 27; 144 18; 145 6; 150 10; 
 156 4; 157 6; 158 27; 159 51; 160 200; 
 161 21; 162 11; 163 484; 164 74; 165 36; 
 166 4; 172 46; 173 337; 174 60; 175 22; 
 176 3; 177 27; 178 5; 186 11; 187 6; 
 188 24; 189 35; 190 11; 191 46; 192 7; 
 200 4; 201 13; 202 32; 203 7; 204 17; 
 205 3; 216 15; 217 19; 218 7; 219 3; 
 232 32; 233 9; 234 3; 248 117; 249 22; 
 250 11; 263 19; 264 4; 265 2; 

Name: M000000_A124004-101-xxx_NA_310697,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 310697,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A124004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A124004-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4eff8822-b969-43e5-92ee-7ae047d6311e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 170
Num Peaks: 388
 70 65; 71 37; 72 72; 76 14; 77 8; 
 79 5; 80 12; 83 0; 84 2; 85 7; 
 86 409; 87 35; 88 20; 89 22; 90 1; 
 91 1; 92 17; 93 4; 95 2; 98 1; 
 99 5; 100 62; 101 25; 102 48; 103 24; 
 104 2; 105 6; 106 2; 108 4; 109 1; 
 110 10; 111 2; 112 1; 113 0; 114 5; 
 115 0; 116 8; 117 18; 118 0; 119 0; 
 120 7; 122 5; 123 8; 124 1; 127 0; 
 128 6; 129 1; 130 466; 131 59; 132 18; 
 133 4; 134 0; 136 8; 137 1; 138 4; 
 139 0; 140 0; 141 0; 142 1; 143 0; 
 144 7; 146 0; 150 0; 151 0; 152 0; 
 153 10; 154 1; 159 0; 160 10; 161 14; 
 162 0; 164 0; 166 174; 167 15; 168 14; 
 170 0; 171 1; 172 0; 173 0; 174 0; 
 175 0; 180 4; 181 1; 182 45; 183 5; 
 184 3; 185 0; 187 0; 190 0; 193 0; 
 194 1; 196 1; 197 0; 198 0; 199 0; 
 201 0; 202 4; 203 4; 206 0; 207 0; 
 208 0; 209 0; 210 1000; 211 130; 212 90; 
 213 9; 214 2; 215 0; 216 0; 217 0; 
 218 0; 219 0; 220 0; 221 0; 222 0; 
 223 0; 224 4; 225 39; 226 5; 227 3; 
 232 0; 233 0; 234 0; 235 0; 236 0; 
 237 0; 238 0; 242 0; 243 0; 244 0; 
 245 0; 246 0; 247 0; 248 0; 249 0; 
 253 0; 254 0; 255 0; 256 0; 257 0; 
 259 0; 260 0; 261 0; 262 0; 263 0; 
 265 0; 266 0; 267 0; 269 0; 270 0; 
 271 0; 273 0; 274 0; 275 0; 276 0; 
 277 0; 279 0; 280 0; 283 0; 285 0; 
 286 0; 287 0; 289 0; 290 0; 291 0; 
 292 0; 293 0; 294 0; 295 0; 297 0; 
 298 0; 299 0; 300 0; 301 0; 302 0; 
 303 0; 306 0; 307 0; 308 0; 309 0; 
 312 0; 313 0; 314 0; 315 0; 316 0; 
 317 0; 318 0; 319 0; 320 0; 321 0; 
 322 0; 323 0; 325 0; 327 0; 331 0; 
 332 0; 333 0; 334 0; 335 0; 337 0; 
 338 0; 339 0; 340 0; 341 0; 342 0; 
 347 0; 348 0; 349 0; 350 0; 353 0; 
 354 0; 355 0; 356 0; 357 0; 358 0; 
 359 0; 360 0; 361 0; 362 0; 363 0; 
 366 0; 370 0; 371 0; 372 0; 373 0; 
 374 0; 377 0; 378 0; 379 0; 380 0; 
 383 0; 384 0; 385 0; 386 0; 389 0; 
 392 0; 393 0; 394 0; 395 0; 397 0; 
 399 0; 401 0; 402 0; 403 0; 404 0; 
 405 0; 406 0; 407 0; 408 0; 409 0; 
 410 0; 411 0; 412 0; 413 0; 414 0; 
 415 0; 417 0; 418 0; 419 0; 421 0; 
 424 0; 425 0; 426 0; 427 0; 428 0; 
 429 0; 430 0; 431 0; 432 0; 433 0; 
 434 0; 436 0; 438 0; 439 0; 440 0; 
 441 0; 442 0; 443 0; 444 0; 446 0; 
 448 0; 451 0; 452 0; 453 0; 454 0; 
 455 0; 457 0; 461 0; 462 0; 463 0; 
 464 0; 466 0; 468 0; 469 0; 471 0; 
 472 0; 473 0; 474 0; 476 0; 478 0; 
 479 0; 480 0; 484 0; 485 0; 487 0; 
 488 0; 491 0; 492 0; 496 0; 497 0; 
 498 0; 499 0; 501 0; 504 0; 505 0; 
 507 0; 508 0; 509 0; 510 0; 511 0; 
 513 0; 514 0; 516 0; 517 0; 518 0; 
 519 0; 520 0; 523 0; 524 0; 525 0; 
 526 0; 527 0; 528 0; 529 0; 530 0; 
 531 0; 533 0; 534 0; 535 0; 536 0; 
 537 0; 538 0; 540 0; 541 0; 544 0; 
 545 0; 546 0; 548 0; 549 0; 550 0; 
 551 0; 552 0; 553 0; 554 0; 555 0; 
 556 0; 557 0; 559 0; 560 0; 561 0; 
 562 0; 563 0; 564 0; 566 0; 567 0; 
 570 0; 572 0; 574 0; 575 0; 576 1; 
 577 0; 578 0; 579 0; 581 0; 584 0; 
 586 0; 587 0; 588 0; 589 0; 590 0; 
 591 0; 592 0; 593 0; 594 0; 595 0; 
 596 0; 598 0; 600 0; 

Name: M000000_A124006-101-xxx_NA_303151,81_PRED_MDN35_FAME_Unknown#bth-pae-016
Synon: MST N: Unknown#bth-pae-016
Synon: RI: 303151,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A124006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A124006-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4482fef3-fc4a-4465-aa0e-2e26dd126890.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 171
Num Peaks: 72
 82 28; 83 83; 84 194; 85 83; 87 44; 
 89 922; 90 44; 93 56; 94 44; 100 906; 
 108 17; 109 33; 112 33; 113 44; 114 44; 
 115 39; 117 211; 120 44; 122 17; 127 50; 
 129 61; 131 133; 142 44; 145 56; 150 50; 
 154 33; 157 33; 160 278; 161 61; 162 39; 
 165 56; 171 50; 173 17; 176 28; 187 28; 
 188 78; 189 17; 190 39; 191 61; 198 11; 
 200 11; 201 17; 204 39; 205 50; 207 39; 
 208 44; 217 17; 222 33; 223 17; 232 39; 
 234 11; 237 6; 248 1000; 250 67; 251 22; 
 260 6; 264 11; 265 11; 271 11; 273 11; 
 275 6; 278 772; 279 189; 280 122; 293 28; 
 295 11; 315 6; 327 6; 357 6; 361 6; 
 370 6; 431 6; 

Name: M000000_A124007-101-xxx_NA_307821,16_PRED_MDN35_FAME_Unknown#sst-cgl-008
Synon: MST N: Unknown#sst-cgl-008
Synon: RI: 307821,16
Synon: RI MDN35 FAME: PRED
Synon: MST: A124007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A124007-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f657f532-add6-415b-8823-b9797b8d0b8d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 172
Num Peaks: 69
 72 7; 76 5; 77 84; 78 8; 79 7; 
 88 29; 90 3; 91 19; 98 6; 103 6; 
 105 3; 106 3; 107 9; 109 8; 110 1000; 
 111 35; 115 6; 119 12; 121 14; 123 7; 
 125 3; 131 10; 133 59; 134 21; 135 53; 
 136 7; 137 43; 138 3; 139 6; 151 18; 
 155 4; 159 10; 160 8; 163 9; 165 3; 
 177 3; 181 9; 183 3; 194 5; 195 21; 
 196 3; 197 4; 209 6; 210 6; 211 92; 
 212 12; 213 9; 216 6; 225 59; 226 11; 
 227 58; 228 7; 229 18; 230 2; 238 5; 
 240 4; 241 134; 242 22; 243 19; 244 4; 
 254 18; 255 4; 256 17; 257 4; 282 10; 
 336 182; 337 34; 338 14; 351 6; 

Name: M001240_A124010-101-xxx_NA_309673,81_PRED_MDN35_FAME_Levulinic acid (1MEOX) (1TMS) MP
Synon: MST N: Levulinic acid (1MEOX) (1TMS) MP
Synon: RI: 309673,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A124010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A124010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001240_NA_correct
Synon: METB N: 3-acetylpropionic acid
Synon: METB N: 3-ketobutane-1-carboxylic acid
Synon: METB N: 4-ketovaleric acid
Synon: METB N: 4-oxopentanoic acid
Synon: METB N: 4-Oxopentanoic acid
Synon: METB N: 4-oxovaleric acid
Synon: METB N: 4-Oxovaleric acid
Synon: METB N: beta-acetylpropionic acid
Synon: METB N: gamma-ketovaleric acid
Synon: METB N: LAEVULINIC ACID
Synon: METB N: Laevulinsaeure
Synon: METB N: LEVA
Synon: METB N: levulic acid
Synon: METB N: levulinic acid
Synon: METB N: Levulinic acid
Synon: METB N: Levulinsaeure
Synon: METB InChI: InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
Synon: METB InChIKey: JOOXCMJARBKPKM-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/25b87a79-7d0c-47a2-9f78-41bc12bdee17.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H19NO3Si
MW: 217,338
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 175
Num Peaks: 471
 70 68; 71 24; 72 56; 76 50; 77 34; 
 78 4; 79 5; 80 5; 81 3; 82 8; 
 83 4; 84 20; 85 25; 86 65; 87 14; 
 88 10; 89 853; 90 67; 91 41; 92 2; 
 93 1; 94 1; 95 3; 96 193; 97 55; 
 98 24; 99 149; 100 1000; 101 77; 102 9; 
 103 33; 104 4; 105 2; 106 0; 107 0; 
 108 0; 109 1; 110 2; 111 2; 112 8; 
 113 3; 114 5; 115 14; 116 12; 117 7; 
 118 3; 119 228; 120 23; 121 9; 122 1; 
 123 0; 124 1; 125 0; 126 5; 127 411; 
 128 131; 129 80; 130 49; 131 17; 132 4; 
 133 6; 134 1; 135 0; 138 0; 139 0; 
 140 2; 141 1; 142 12; 143 13; 144 7; 
 145 3; 146 2; 150 0; 151 0; 152 7; 
 153 3; 154 4; 155 1; 156 7; 157 2; 
 158 1; 159 0; 160 1; 161 6; 162 1; 
 163 0; 164 0; 165 0; 166 0; 167 0; 
 168 1; 169 1; 170 16; 171 4; 172 2; 
 173 0; 174 1; 175 0; 176 0; 177 0; 
 178 0; 179 0; 180 0; 181 0; 182 0; 
 183 0; 184 0; 185 0; 186 46; 187 7; 
 188 2; 189 0; 190 0; 191 0; 192 0; 
 193 0; 194 0; 196 0; 197 0; 198 0; 
 199 0; 200 0; 201 0; 202 36; 203 5; 
 204 2; 205 0; 206 0; 207 0; 208 0; 
 209 0; 212 0; 215 0; 216 0; 217 54; 
 218 9; 219 3; 220 0; 221 0; 222 0; 
 224 0; 229 0; 230 0; 231 0; 232 0; 
 233 0; 234 0; 235 0; 241 0; 243 0; 
 244 0; 245 0; 246 0; 247 0; 248 0; 
 249 0; 250 0; 253 0; 254 0; 255 0; 
 256 0; 257 0; 258 0; 259 0; 260 0; 
 261 0; 262 0; 263 0; 264 0; 267 0; 
 269 0; 270 0; 271 0; 272 0; 273 0; 
 274 0; 277 0; 279 0; 281 0; 282 0; 
 283 0; 284 0; 285 0; 286 0; 288 0; 
 289 0; 292 0; 293 0; 294 0; 295 0; 
 296 0; 297 0; 298 0; 300 0; 301 0; 
 302 0; 304 0; 305 0; 306 0; 309 0; 
 310 0; 311 0; 312 0; 313 0; 314 0; 
 315 0; 316 0; 317 0; 318 0; 319 0; 
 320 0; 321 0; 322 0; 323 0; 324 0; 
 325 0; 326 0; 327 0; 328 0; 329 0; 
 330 0; 331 0; 332 0; 333 0; 334 0; 
 335 0; 336 0; 337 0; 338 0; 340 0; 
 341 0; 343 0; 344 0; 345 0; 346 0; 
 348 0; 349 0; 350 0; 351 0; 352 0; 
 353 0; 354 0; 355 0; 356 0; 357 0; 
 358 0; 359 0; 360 0; 361 0; 362 0; 
 363 0; 364 0; 365 0; 366 0; 367 0; 
 368 0; 369 0; 371 0; 372 0; 374 0; 
 375 0; 376 0; 377 0; 379 0; 380 0; 
 381 0; 382 0; 383 0; 384 0; 385 0; 
 386 0; 387 0; 388 0; 389 0; 390 0; 
 391 0; 392 0; 393 0; 394 0; 395 0; 
 396 0; 397 0; 398 0; 399 0; 400 0; 
 401 0; 402 0; 403 0; 404 0; 405 0; 
 406 0; 407 0; 408 0; 409 0; 410 0; 
 411 0; 413 0; 414 0; 416 0; 417 0; 
 418 0; 419 0; 420 0; 421 0; 422 0; 
 423 0; 425 0; 426 0; 427 0; 428 0; 
 430 0; 431 0; 432 0; 433 0; 434 0; 
 435 0; 436 0; 437 0; 438 0; 439 0; 
 440 0; 441 0; 442 0; 443 0; 445 0; 
 446 0; 447 0; 448 0; 449 0; 450 0; 
 451 0; 452 0; 454 0; 455 0; 456 0; 
 457 0; 458 0; 459 0; 460 0; 461 0; 
 462 0; 463 0; 464 0; 465 0; 466 0; 
 468 0; 469 0; 470 0; 471 0; 472 0; 
 473 0; 474 0; 475 0; 476 0; 477 0; 
 480 0; 481 0; 482 0; 483 0; 484 0; 
 485 0; 486 0; 487 0; 488 0; 489 0; 
 490 0; 491 0; 492 0; 493 0; 494 0; 
 495 0; 496 0; 497 0; 498 0; 499 0; 
 500 0; 501 0; 502 0; 503 0; 504 0; 
 505 0; 506 0; 507 0; 508 0; 509 0; 
 511 0; 512 0; 513 0; 514 0; 515 0; 
 516 0; 517 0; 518 0; 519 0; 520 0; 
 521 0; 522 0; 524 0; 525 0; 526 0; 
 527 0; 528 0; 529 0; 530 0; 531 0; 
 532 0; 533 0; 534 0; 535 0; 536 0; 
 537 0; 538 0; 539 0; 540 0; 541 0; 
 542 0; 544 0; 545 0; 546 0; 547 0; 
 548 0; 549 0; 550 0; 552 0; 553 0; 
 554 0; 555 0; 556 0; 557 0; 558 0; 
 559 0; 560 0; 561 0; 562 0; 563 0; 
 564 0; 566 0; 567 0; 568 0; 569 0; 
 570 0; 571 0; 572 0; 573 0; 574 0; 
 575 0; 576 0; 577 0; 578 0; 579 0; 
 580 0; 581 0; 582 0; 583 0; 584 0; 
 585 0; 586 0; 587 0; 588 0; 589 0; 
 590 0; 591 0; 592 0; 593 0; 594 0; 
 595 0; 596 0; 597 0; 598 0; 599 0; 
 600 0; 

Name: M000000_A125001-101-xxx_NA_298084,03_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 298084,03
Synon: RI MDN35 FAME: PRED
Synon: MST: A125001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A125001-101-xxx_
Synon: MST SEL MASS: 169|97|125|184|139
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c4e36232-a24b-485c-8078-47b7f0361c20.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 176
Num Peaks: 354
 72 15; 76 108; 77 107; 78 27; 79 32; 
 80 6; 81 17; 83 29; 85 15; 87 12; 
 88 6; 92 6; 93 9; 94 13; 95 29; 
 97 124; 98 22; 99 28; 101 9; 102 43; 
 104 10; 106 26; 107 12; 109 9; 111 27; 
 113 13; 114 10; 116 8; 120 40; 121 19; 
 122 17; 123 21; 124 18; 125 85; 126 19; 
 127 10; 129 13; 131 26; 132 34; 134 10; 
 135 13; 136 7; 137 29; 138 4; 139 125; 
 140 13; 141 15; 143 16; 144 4; 145 9; 
 146 4; 150 9; 151 33; 152 6; 153 26; 
 154 6; 155 16; 159 22; 160 7; 163 4; 
 164 6; 165 8; 166 31; 167 17; 168 15; 
 169 1000; 170 110; 171 57; 172 8; 173 39; 
 175 10; 176 12; 177 9; 178 58; 179 8; 
 180 8; 181 16; 182 4; 184 72; 185 11; 
 187 4; 188 12; 191 20; 192 9; 193 26; 
 194 8; 195 13; 196 11; 197 6; 199 13; 
 200 11; 201 7; 202 14; 203 6; 205 12; 
 207 19; 208 7; 210 15; 211 12; 212 17; 
 213 5; 217 15; 218 15; 221 4; 224 5; 
 225 5; 227 9; 228 20; 229 10; 230 5; 
 231 5; 232 9; 234 6; 235 10; 237 7; 
 238 12; 239 7; 244 7; 245 4; 246 9; 
 252 13; 253 10; 254 11; 255 7; 256 6; 
 257 17; 258 8; 259 18; 260 14; 261 13; 
 262 16; 263 9; 264 11; 265 11; 266 6; 
 267 12; 268 19; 272 4; 276 4; 278 9; 
 280 17; 282 9; 283 20; 285 17; 286 9; 
 287 14; 288 12; 289 15; 290 11; 291 12; 
 292 6; 293 13; 294 16; 295 7; 296 5; 
 297 9; 298 21; 299 12; 301 7; 302 8; 
 303 14; 304 16; 305 9; 306 6; 307 9; 
 308 9; 310 4; 311 7; 312 9; 314 11; 
 315 6; 316 20; 317 8; 318 13; 319 6; 
 326 9; 327 8; 328 16; 329 8; 330 10; 
 332 10; 335 6; 337 5; 339 12; 340 6; 
 341 11; 342 9; 343 7; 344 10; 345 5; 
 346 6; 347 6; 348 10; 349 8; 350 8; 
 351 20; 352 5; 355 6; 356 6; 357 16; 
 358 4; 359 8; 360 11; 364 11; 365 14; 
 366 7; 371 5; 372 11; 373 15; 374 13; 
 375 14; 376 4; 377 8; 378 7; 379 10; 
 380 12; 381 10; 382 9; 383 6; 384 4; 
 387 14; 388 14; 389 5; 390 8; 391 15; 
 392 9; 393 14; 394 16; 395 10; 396 6; 
 400 16; 401 13; 402 9; 403 4; 404 12; 
 405 7; 406 13; 408 12; 410 14; 411 14; 
 412 9; 415 8; 416 17; 417 12; 418 14; 
 419 5; 420 7; 421 5; 422 15; 424 6; 
 425 9; 426 9; 428 12; 429 8; 430 4; 
 431 12; 432 18; 433 21; 436 13; 437 13; 
 439 6; 440 9; 442 9; 445 9; 446 8; 
 447 17; 448 9; 449 4; 450 5; 451 15; 
 452 23; 453 10; 455 13; 456 9; 457 5; 
 460 15; 461 18; 462 11; 463 5; 466 11; 
 467 11; 469 12; 470 6; 471 6; 473 5; 
 474 6; 476 6; 477 9; 478 13; 479 13; 
 481 16; 482 7; 483 9; 484 8; 485 9; 
 486 12; 487 6; 489 17; 490 13; 493 12; 
 495 4; 496 5; 497 11; 498 9; 499 4; 
 501 20; 502 16; 503 11; 504 5; 506 5; 
 507 15; 509 8; 510 25; 511 14; 512 11; 
 514 7; 515 10; 516 6; 517 5; 518 13; 
 519 8; 521 6; 522 6; 523 15; 525 9; 
 528 14; 529 9; 531 10; 532 9; 533 10; 
 535 8; 536 15; 539 5; 540 9; 541 7; 
 542 8; 544 9; 545 6; 546 9; 548 4; 
 549 5; 553 7; 554 4; 555 7; 556 5; 
 562 7; 566 4; 567 4; 568 4; 572 6; 
 579 12; 586 4; 590 7; 598 5; 

Name: M000441_A125002-101-xxx_NA_289992,41_PRED_MDN35_FAME_Isocaproic acid, 2-oxo- (1MEOX) (1TMS) BP
Synon: MST N: Isocaproic acid, 2-oxo- (1MEOX) (1TMS) BP
Synon: RI: 289992,41
Synon: RI MDN35 FAME: PRED
Synon: MST: A125002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A125002-101-xxx_
Synon: MST SEL MASS: 189|200|216|99|89
Synon: METB: M000441_NA_preferred
Synon: METB N: 2,4,5-Trifluorophenyl isocyanate
Synon: METB N: 2-Ketoisocaproic acid
Synon: METB N: 2-OXO-4-METHYLPENTANOIC ACID
Synon: METB N: 2-Oxoisocaproate
Synon: METB N: 2-Oxoisocaproic acid
Synon: METB N: 4-Methyl-2-oxopentanoate
Synon: METB N: 4-methyl-2-oxopentanoic acid
Synon: METB N: 4-methyl-2-oxovaleric acid
Synon: METB N: 4-Methyl-2-oxovaleric acid
Synon: METB N: 4-Methyl-2-Oxovaleric acid
Synon: METB N: alpha-ketoisocaproic acid
Synon: METB N: Isocaproic acid, 2-oxo-
Synon: METB N: Ketoleucine
Synon: METB CAS: 816-66-0
Synon: METB KEGG: C00233
Synon: METB InChI: InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
Synon: METB InChIKey: BKAJNAXTPSGJCU-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e3024f88-c432-4f2f-a842-c72f4abd9fad.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H21NO3Si
MW: 231,364
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 177
Num Peaks: 75
 85 15; 86 15; 87 5; 88 9; 89 1000; 
 90 85; 91 49; 92 3; 93 3; 94 1; 
 95 2; 96 2; 97 4; 98 31; 99 375; 
 100 57; 101 8; 102 3; 103 22; 104 2; 
 105 3; 107 1; 108 1; 109 2; 110 245; 
 111 18; 112 5; 113 12; 114 112; 115 68; 
 116 37; 117 18; 118 6; 119 2; 120 1; 
 124 1; 126 6; 128 6; 129 2; 130 5; 
 131 2; 134 3; 136 1; 140 11; 141 2; 
 142 3; 143 8; 144 12; 145 1; 152 1; 
 154 10; 155 3; 156 7; 157 2; 158 39; 
 159 7; 160 3; 166 1; 170 1; 172 3; 
 173 2; 174 4; 182 9; 183 6; 184 5; 
 185 1; 189 197; 190 26; 191 9; 200 132; 
 201 20; 202 6; 216 16; 217 3; 228 3; 

Name: M000000_A125003-101-xxx_NA_293400,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 293400,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A125003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A125003-101-xxx_
Synon: MST SEL MASS: 156|100
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1bedfe8a-c2ed-4378-9095-4aa288b35beb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 178
Num Peaks: 67
 70 70; 77 48; 78 68; 79 168; 80 77; 
 81 23; 95 12; 100 410; 102 146; 112 92; 
 126 9; 135 21; 136 18; 138 34; 142 19; 
 156 1000; 157 4; 166 106; 172 20; 181 20; 
 184 25; 189 27; 190 19; 193 6; 196 4; 
 221 6; 226 4; 245 4; 265 4; 283 9; 
 298 9; 306 5; 308 4; 336 4; 339 9; 
 341 30; 342 6; 373 16; 386 20; 396 17; 
 409 9; 434 11; 445 4; 449 23; 451 9; 
 475 8; 477 24; 481 36; 501 10; 508 13; 
 514 17; 524 12; 527 16; 548 4; 550 8; 
 560 12; 562 25; 568 13; 571 4; 576 9; 
 577 9; 579 16; 580 5; 581 9; 585 13; 
 589 4; 595 4; 

Name: M000000_A125004-101-xxx_NA_302460,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 302460,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A125004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A125004-101-xxx_
Synon: MST SEL MASS: 278|160|133|293
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2f1d3769-4d4b-457b-a15a-13e64f918508.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 179
Num Peaks: 116
 70 41; 81 41; 83 52; 85 26; 87 56; 
 93 130; 99 52; 100 85; 105 26; 106 15; 
 107 30; 108 56; 109 11; 113 20; 119 139; 
 121 24; 125 15; 126 17; 129 13; 131 195; 
 132 52; 133 505; 134 67; 135 50; 137 7; 
 139 9; 146 37; 150 24; 155 33; 160 328; 
 161 74; 162 37; 163 24; 165 9; 169 17; 
 174 22; 178 11; 181 9; 184 9; 188 39; 
 190 20; 191 22; 200 11; 201 9; 203 20; 
 205 39; 206 48; 207 37; 208 33; 211 11; 
 215 7; 230 7; 243 13; 246 7; 257 7; 
 260 11; 270 11; 272 11; 275 11; 278 1000; 
 279 262; 280 121; 281 33; 283 13; 293 37; 
 294 13; 305 7; 306 7; 309 7; 324 11; 
 334 7; 335 9; 337 11; 348 9; 362 9; 
 364 7; 367 7; 371 17; 376 7; 378 7; 
 379 9; 382 7; 391 7; 404 11; 421 9; 
 430 9; 437 9; 440 9; 446 9; 460 7; 
 472 13; 475 13; 477 13; 483 7; 489 17; 
 491 7; 494 7; 497 13; 504 7; 505 9; 
 510 9; 514 7; 518 13; 521 11; 526 11; 
 532 7; 541 11; 542 13; 547 7; 553 7; 
 558 11; 560 9; 570 7; 572 7; 576 11; 
 589 11; 

Name: M000000_A125005-101-xxx_NA_307663,41_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 307663,41
Synon: RI MDN35 FAME: PRED
Synon: MST: A125005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A125005-101-xxx_
Synon: MST SEL MASS: 201|232|217|89|84
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a83379b7-0f26-408a-8735-4c81028afe73.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 180
Num Peaks: 115
 70 53; 71 16; 72 53; 76 8; 77 115; 
 78 8; 83 11; 84 179; 85 27; 86 11; 
 87 3; 89 1000; 90 67; 91 35; 97 5; 
 98 11; 100 32; 101 3; 102 5; 105 123; 
 106 5; 108 3; 110 32; 114 3; 115 11; 
 116 3; 117 53; 119 3; 120 3; 123 3; 
 125 5; 128 16; 129 3; 131 5; 135 150; 
 136 16; 137 3; 141 3; 142 11; 143 3; 
 155 5; 157 51; 159 8; 164 3; 165 5; 
 169 3; 170 3; 171 3; 177 3; 179 206; 
 180 32; 181 16; 182 3; 185 24; 186 3; 
 187 3; 190 3; 191 3; 193 3; 194 13; 
 195 3; 201 299; 202 40; 203 11; 204 3; 
 207 5; 214 3; 216 3; 217 235; 218 24; 
 219 5; 220 8; 222 5; 230 3; 232 86; 
 233 11; 234 5; 236 3; 238 3; 242 3; 
 246 3; 250 3; 257 5; 261 5; 269 3; 
 272 3; 276 3; 285 5; 296 3; 297 3; 
 302 3; 312 3; 316 3; 327 3; 341 3; 
 344 3; 351 5; 372 3; 381 3; 389 5; 
 397 3; 403 5; 416 3; 432 3; 479 3; 
 493 5; 500 3; 505 5; 513 3; 528 3; 
 536 5; 550 5; 554 3; 559 3; 566 3; 

Name: M000894_A125006-101-xxx_NA_320877,38_TRUE_MDN35_FAME_Propargyl-glycine (2TMS)
Synon: MST N: Propargyl-glycine (2TMS)
Synon: RI: 320877,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A125006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A125006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000894_NA_correct
Synon: METB N: Propargyl-glycine
Synon: METB InChI: InChI=1S/C5H7NO2/c1-2-3-6-4-5(7)8/h1,6H,3-4H2,(H,7,8)
Synon: METB InChIKey: XSJLQGMTIHCDSS-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a8e87889-6ba1-4d6f-a09d-508c8ed119c9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H23NO2Si2
MW: 257,477
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 181
Num Peaks: 152
 70 26; 71 26; 72 39; 76 16; 80 4; 
 81 11; 82 8; 83 36; 84 30; 85 11; 
 86 27; 87 67; 88 7; 89 4; 90 1; 
 94 4; 95 8; 96 10; 97 71; 98 17; 
 99 8; 101 40; 102 18; 103 56; 104 6; 
 105 4; 108 2; 109 2; 110 29; 111 5; 
 112 2; 113 2; 115 9; 116 7; 118 4; 
 119 3; 120 1; 121 1; 122 1; 123 1; 
 124 10; 125 4; 126 2; 128 2; 129 9; 
 130 55; 131 17; 132 16; 133 16; 134 3; 
 135 1; 136 0; 137 0; 138 2; 139 5; 
 140 1000; 141 149; 142 50; 143 13; 144 3; 
 145 1; 146 4; 150 3; 151 1; 152 28; 
 153 6; 154 3; 155 2; 156 1; 157 3; 
 158 4; 159 3; 160 7; 161 2; 162 1; 
 163 4; 164 1; 165 1; 166 1; 167 0; 
 168 3; 169 1; 170 1; 171 3; 172 3; 
 173 1; 174 7; 175 2; 176 1; 177 1; 
 178 0; 180 0; 181 0; 182 1; 183 0; 
 184 0; 185 0; 186 0; 187 0; 188 1; 
 189 0; 190 1; 191 0; 192 0; 193 0; 
 194 0; 195 0; 196 1; 197 0; 198 1; 
 199 1; 200 0; 202 9; 203 11; 204 3; 
 205 1; 206 0; 211 0; 212 0; 213 0; 
 214 59; 215 21; 216 10; 217 4; 218 252; 
 219 54; 220 26; 221 3; 222 1; 223 0; 
 224 3; 225 1; 226 2; 227 1; 228 0; 
 231 0; 232 0; 233 0; 234 0; 235 0; 
 236 0; 240 1; 241 0; 242 34; 243 8; 
 244 3; 245 0; 246 0; 256 0; 257 1; 
 258 0; 261 0; 

Name: M000895_A125007-101-xxx_NA_348933,75_TRUE_MDN35_FAME_Oxamic acid (2TMS)
Synon: MST N: Oxamic acid (2TMS)
Synon: RI: 348933,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A125007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A125007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000895_NA_correct
Synon: METB N: amino(oxo)acetic acid
Synon: METB N: Aminooxoacetic acid
Synon: METB N: Oxalic acid monoamide
Synon: METB N: Oxalic monoamide
Synon: METB N: Oxamate
Synon: METB N: oxamic acid
Synon: METB N: Oxamic acid
Synon: METB CAS: 471-47-6
Synon: METB KEGG: C01444
Synon: METB InChI: InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)
Synon: METB InChIKey: SOWBFZRMHSNYGE-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cde18ecc-a7f2-4e91-bb32-8bcb06402567.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H19NO3Si2
MW: 233,413
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 182
Num Peaks: 91
 70 291; 71 82; 72 638; 76 113; 77 103; 
 78 12; 79 29; 80 7; 81 3; 82 8; 
 83 6; 84 273; 85 54; 86 87; 87 59; 
 88 19; 89 27; 90 6; 91 6; 92 13; 
 93 15; 94 2; 98 7; 99 17; 100 393; 
 101 77; 102 114; 103 293; 104 33; 105 36; 
 106 5; 107 3; 108 1; 113 12; 114 7; 
 115 71; 116 1000; 117 191; 118 66; 119 17; 
 121 1; 122 0; 126 2; 127 3; 128 6; 
 129 2; 130 23; 131 194; 132 72; 133 161; 
 134 23; 135 12; 138 0; 140 1; 142 3; 
 144 2; 146 28; 150 31; 151 7; 152 3; 
 156 1; 157 1; 158 38; 159 6; 162 2; 
 164 1; 173 3; 174 29; 175 52; 176 14; 
 177 5; 178 1; 185 0; 187 2; 188 42; 
 189 66; 190 659; 191 122; 192 56; 193 6; 
 194 1; 218 202; 219 38; 220 18; 221 4; 
 223 0; 236 0; 412 1; 441 0; 486 1; 
 488 1; 

Name: M000000_A125011-101-xxx_NA_308804_PRED_MDN35_FAME_Unknown#sst-cgl-009
Synon: MST N: Unknown#sst-cgl-009
Synon: RI: 308804
Synon: RI MDN35 FAME: PRED
Synon: MST: A125011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A125011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3a51fe18-ed38-4a8f-a8a4-4c78ab343e5a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 183
Num Peaks: 19
 86 282; 89 129; 100 206; 101 49; 103 62; 
 108 123; 114 43; 116 55; 117 120; 130 67; 
 144 50; 174 334; 175 43; 185 73; 199 57; 
 200 77; 231 1000; 232 202; 233 74; 

Name: M000000_A125012-101-xxx_NA_311810,84_PRED_MDN35_FAME_Unknown#sst-cgl-010a
Synon: MST N: Unknown#sst-cgl-010a
Synon: RI: 311810,84
Synon: RI MDN35 FAME: PRED
Synon: MST: A125012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A125012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/711bbd68-c36b-4a0c-b4d4-3de1f627e7d5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 184
Num Peaks: 10
 131 74; 133 56; 177 27; 191 1000; 192 176; 
 193 62; 221 107; 222 26; 223 19; 265 33; 

Name: M001241_A125015-101-xxx_NA_317857,47_PRED_MDN35_FAME_Alanineamide (2TMS)
Synon: MST N: Alanineamide (2TMS)
Synon: RI: 317857,47
Synon: RI MDN35 FAME: PRED
Synon: MST: A125015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A125015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001241_NA_correct
Synon: METB N: 2-Aminopropanamide
Synon: METB N: Alanineamide
Synon: METB InChI: InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/t2-/m0/s1
Synon: METB InChIKey: HQMLIDZJXVVKCW-REOHCLBHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bc5395e1-26ac-4a0c-bad9-41a0b171e84f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H24N2OSi2
MW: 232,471
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 186
Num Peaks: 428
 70 38; 71 16; 72 44; 76 13; 77 6; 
 78 2; 79 2; 80 1; 81 1; 82 3; 
 83 3; 84 83; 85 13; 86 53; 87 10; 
 88 7; 89 9; 90 2; 91 1; 92 0; 
 93 3; 94 1; 95 1; 96 1; 97 2; 
 98 6; 99 5; 100 122; 101 28; 102 41; 
 103 8; 104 3; 105 2; 106 0; 107 0; 
 108 0; 109 0; 110 0; 111 1; 112 1; 
 113 4; 114 12; 115 12; 116 1000; 117 131; 
 118 53; 119 5; 120 1; 121 0; 122 0; 
 123 0; 124 0; 125 1; 126 1; 127 21; 
 128 12; 129 6; 130 11; 131 18; 132 8; 
 133 11; 134 2; 135 1; 136 0; 137 0; 
 138 0; 139 0; 140 1; 141 1; 142 3; 
 143 11; 144 2; 145 1; 146 12; 150 1; 
 151 0; 152 0; 153 0; 154 0; 155 1; 
 156 1; 157 3; 158 3; 159 1; 160 1; 
 161 0; 162 0; 163 0; 164 0; 165 0; 
 166 0; 167 0; 168 0; 169 1; 170 0; 
 171 6; 172 4; 173 1; 174 8; 175 1; 
 176 1; 177 0; 178 0; 180 0; 181 0; 
 182 0; 183 0; 184 0; 185 1; 186 3; 
 187 0; 188 3; 189 4; 190 27; 191 6; 
 192 2; 193 0; 194 0; 195 0; 196 0; 
 197 0; 198 0; 199 0; 200 1; 201 1; 
 202 1; 203 0; 204 0; 205 0; 206 0; 
 207 0; 208 0; 209 0; 210 0; 211 0; 
 213 0; 214 0; 215 0; 216 0; 217 15; 
 218 3; 219 1; 220 0; 221 0; 225 0; 
 228 0; 229 0; 230 0; 231 0; 232 0; 
 233 0; 234 0; 235 0; 238 0; 239 0; 
 240 0; 242 0; 243 0; 244 0; 246 0; 
 247 0; 249 0; 253 0; 254 0; 255 0; 
 256 0; 257 0; 258 0; 259 0; 262 0; 
 267 0; 268 0; 269 0; 271 0; 272 0; 
 273 0; 274 0; 275 0; 276 0; 277 0; 
 280 0; 282 0; 283 0; 284 0; 285 0; 
 286 0; 288 0; 289 0; 290 0; 291 0; 
 293 0; 294 0; 295 0; 296 0; 297 0; 
 298 0; 299 0; 300 0; 301 0; 302 0; 
 303 0; 305 0; 306 0; 307 0; 308 0; 
 309 0; 311 0; 313 0; 315 0; 317 0; 
 318 0; 319 0; 320 0; 321 0; 322 0; 
 323 0; 325 0; 326 0; 329 0; 330 0; 
 331 0; 333 0; 334 0; 335 0; 336 0; 
 337 0; 339 0; 340 0; 341 0; 342 0; 
 343 0; 345 0; 347 0; 348 0; 350 0; 
 352 0; 353 0; 354 0; 355 0; 356 0; 
 357 0; 358 0; 359 0; 360 0; 362 0; 
 363 0; 364 0; 365 0; 366 0; 368 0; 
 369 0; 370 0; 371 0; 374 0; 375 0; 
 376 0; 377 0; 378 0; 379 0; 380 0; 
 382 0; 383 0; 384 0; 385 0; 387 0; 
 389 0; 390 0; 392 0; 394 0; 395 0; 
 397 0; 398 0; 400 0; 401 0; 402 0; 
 406 0; 407 0; 408 0; 409 0; 411 0; 
 413 0; 414 0; 415 0; 416 0; 417 0; 
 419 0; 421 0; 422 0; 423 0; 424 0; 
 425 0; 426 0; 427 0; 428 0; 429 0; 
 430 0; 431 0; 433 0; 434 0; 435 0; 
 437 0; 438 0; 439 0; 440 0; 443 0; 
 444 0; 445 0; 447 0; 448 0; 449 0; 
 450 0; 452 0; 453 0; 454 0; 457 0; 
 459 0; 462 0; 463 0; 464 0; 468 0; 
 469 0; 471 0; 474 0; 475 0; 476 0; 
 477 0; 478 0; 480 0; 481 0; 482 0; 
 483 0; 484 0; 485 0; 486 0; 487 0; 
 489 0; 490 0; 491 0; 492 0; 493 0; 
 494 0; 495 0; 498 0; 502 0; 503 0; 
 504 0; 505 0; 507 0; 508 0; 510 0; 
 511 0; 512 0; 513 0; 514 0; 515 0; 
 516 0; 517 0; 518 0; 520 0; 521 0; 
 522 0; 523 0; 525 0; 526 0; 527 0; 
 528 0; 529 0; 530 0; 531 0; 532 0; 
 534 0; 535 0; 536 0; 537 0; 539 0; 
 540 0; 541 0; 542 0; 544 0; 545 0; 
 546 0; 547 0; 548 0; 549 0; 550 0; 
 552 0; 554 0; 555 0; 556 0; 557 0; 
 558 0; 559 0; 560 0; 561 0; 562 0; 
 565 0; 566 0; 567 0; 569 0; 570 0; 
 571 0; 572 0; 573 0; 574 0; 575 0; 
 576 0; 577 0; 578 0; 579 0; 580 0; 
 581 0; 582 0; 583 0; 584 0; 585 0; 
 586 0; 587 0; 588 0; 589 0; 591 0; 
 592 0; 593 0; 594 0; 595 0; 597 0; 
 598 0; 599 0; 600 0; 

Name: M000516_A126001-101-xxx_NA_302242,12_PRED_MDN35_FAME_Norvaline, DL- (2TMS)
Synon: MST N: Norvaline, DL- (2TMS)
Synon: RI: 302242,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A126001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A126001-101-xxx_
Synon: MST SEL MASS: 144|218|156|246|100
Synon: METB: M000516_D-_rare
Synon: METB N: (2R)-2-aminopentanoic acid
Synon: METB N: (2S)-2-aminopentanoic acid
Synon: METB N: (R)-norvaline
Synon: METB N: (S)-()-2-Aminopentanoic acid
Synon: METB N: (S)-2-Aminopentanoic acid
Synon: METB N: 2-aminopentanoic acid
Synon: METB N: 2-Amino-pentanoic acid
Synon: METB N: 2-aminopentanoic acids
Synon: METB N: 2-Aminovaleric acid
Synon: METB N: 2-aminovaleric acids
Synon: METB N: alpha-aminopentanoic acid
Synon: METB N: alpha-aminovaleric acid
Synon: METB N: alpha-DL-aminopentanoic acid
Synon: METB N: D-2-aminopentanoic acid
Synon: METB N: D-2-Aminovaleric acid
Synon: METB N: D-Ape
Synon: METB N: DL-alpha-aminovaleric acid
Synon: METB N: DL-Norvaline
Synon: METB N: D-Norvaline
Synon: METB N: D-Nva
Synon: METB N: L-2-aminopentanoic acid
Synon: METB N: L-2-aminovaleric acid
Synon: METB N: L-norvaline
Synon: METB N: L-Norvaline
Synon: METB N: norvaline
Synon: METB N: Norvaline
Synon: METB N: Norvaline, DL-
Synon: METB N: Norvaline, L-
Synon: METB N: norvalines
Synon: METB N: Pentanoic acid, 2-amino-, L-
Synon: METB CAS: 2013-12-9
Synon: METB KEGG: C00148
Synon: METB InChI: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
Synon: METB InChIKey: SNDPXSYFESPGGJ-SCSAIBSYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000516_L-_preferred
Synon: METB N: (2R)-2-aminopentanoic acid
Synon: METB N: (2S)-2-aminopentanoic acid
Synon: METB N: (R)-norvaline
Synon: METB N: (S)-()-2-Aminopentanoic acid
Synon: METB N: (S)-2-Aminopentanoic acid
Synon: METB N: 2-aminopentanoic acid
Synon: METB N: 2-Amino-pentanoic acid
Synon: METB N: 2-aminopentanoic acids
Synon: METB N: 2-Aminovaleric acid
Synon: METB N: 2-aminovaleric acids
Synon: METB N: alpha-aminopentanoic acid
Synon: METB N: alpha-aminovaleric acid
Synon: METB N: alpha-DL-aminopentanoic acid
Synon: METB N: D-2-aminopentanoic acid
Synon: METB N: D-2-Aminovaleric acid
Synon: METB N: D-Ape
Synon: METB N: DL-alpha-aminovaleric acid
Synon: METB N: DL-Norvaline
Synon: METB N: D-Norvaline
Synon: METB N: D-Nva
Synon: METB N: L-2-aminopentanoic acid
Synon: METB N: L-2-aminovaleric acid
Synon: METB N: L-norvaline
Synon: METB N: L-Norvaline
Synon: METB N: norvaline
Synon: METB N: Norvaline
Synon: METB N: Norvaline, DL-
Synon: METB N: Norvaline, L-
Synon: METB N: norvalines
Synon: METB N: Pentanoic acid, 2-amino-, L-
Synon: METB CAS: 6600-40-4
Synon: METB KEGG: C00148
Synon: METB MAPMAN: Norvaline
Synon: METB InChI: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
Synon: METB InChIKey: SNDPXSYFESPGGJ-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000516_DL-_correct
Synon: METB N: (2R)-2-aminopentanoic acid
Synon: METB N: (2S)-2-aminopentanoic acid
Synon: METB N: (R)-norvaline
Synon: METB N: (S)-()-2-Aminopentanoic acid
Synon: METB N: (S)-2-Aminopentanoic acid
Synon: METB N: 2-aminopentanoic acid
Synon: METB N: 2-Amino-pentanoic acid
Synon: METB N: 2-aminopentanoic acids
Synon: METB N: 2-Aminovaleric acid
Synon: METB N: 2-aminovaleric acids
Synon: METB N: alpha-aminopentanoic acid
Synon: METB N: alpha-aminovaleric acid
Synon: METB N: alpha-DL-aminopentanoic acid
Synon: METB N: D-2-aminopentanoic acid
Synon: METB N: D-2-Aminovaleric acid
Synon: METB N: D-Ape
Synon: METB N: DL-alpha-aminovaleric acid
Synon: METB N: DL-Norvaline
Synon: METB N: D-Norvaline
Synon: METB N: D-Nva
Synon: METB N: L-2-aminopentanoic acid
Synon: METB N: L-2-aminovaleric acid
Synon: METB N: L-norvaline
Synon: METB N: L-Norvaline
Synon: METB N: norvaline
Synon: METB N: Norvaline
Synon: METB N: Norvaline, DL-
Synon: METB N: Norvaline, L-
Synon: METB N: norvalines
Synon: METB N: Pentanoic acid, 2-amino-, L-
Synon: METB CAS: 760-78-1
Synon: METB KEGG: C00148
Synon: METB InChI: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
Synon: METB InChIKey: SNDPXSYFESPGGJ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/420214ac-0bcc-4a55-89f0-83a32b8c7062.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H27NO2Si2
MW: 261,509
CAS#: 7364-45-6
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 187
Num Peaks: 61
 70 16; 76 10; 77 16; 79 5; 80 3; 
 81 11; 82 5; 83 4; 84 7; 85 7; 
 86 13; 87 6; 88 3; 94 2; 98 8; 
 99 5; 100 72; 101 14; 102 21; 103 27; 
 104 3; 105 6; 112 4; 113 3; 114 26; 
 115 25; 116 8; 117 15; 118 3; 119 6; 
 128 25; 129 10; 130 13; 131 18; 132 15; 
 133 34; 134 7; 135 2; 142 7; 144 1000; 
 145 174; 146 63; 150 2; 156 22; 157 5; 
 158 9; 159 4; 160 3; 163 2; 172 4; 
 174 8; 175 2; 202 7; 203 3; 218 115; 
 219 32; 220 13; 221 2; 246 25; 247 6; 
 248 2; 

Name: M000428_A126002-101-xxx_NA_302391,59_TRUE_MDN35_FAME_Butanoic acid, 4-hydroxy- (2TMS)
Synon: MST N: Butanoic acid, 4-hydroxy- (2TMS)
Synon: RI: 302391,59
Synon: RI MDN35 FAME: TRUE
Synon: MST: A126002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A126002-101-xxx_
Synon: MST SEL MASS: 233|117|204|143|133
Synon: METB: M000428_DL-_preferred
Synon: METB N: 3-carboxypropoxy acid
Synon: METB N: 4-hydroxybutanoic acid
Synon: METB N: 4-hydroxybutyric acid
Synon: METB N: 4-hydroxy-butyric acid
Synon: METB N: Butyric acid, 4-hydroxy-
Synon: METB N: Gamma Hydroxybutyric Acid
Synon: METB N: gamma-Hydroxybutyric acid
Synon: METB N: GHB
Synon: METB N: oxy-n-butyric acid
Synon: METB N: Xyrem
Synon: METB CAS: 591-81-1
Synon: METB KEGG: C00989
Synon: METB InChI: InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)
Synon: METB InChIKey: SJZRECIVHVDYJC-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9fdfbe4a-c9ed-4cb3-9bbe-e8097648209d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H24O3Si2
MW: 248,467
CAS#: 55133-95-4
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 188
Num Peaks: 55
 70 43; 72 143; 76 85; 77 80; 81 15; 
 85 115; 86 39; 88 83; 89 93; 90 20; 
 91 11; 97 11; 98 38; 99 122; 101 151; 
 103 191; 104 23; 105 26; 109 58; 110 14; 
 111 9; 113 20; 115 99; 116 117; 117 1000; 
 118 99; 119 62; 125 11; 127 18; 129 91; 
 130 43; 131 91; 132 42; 133 183; 134 23; 
 143 207; 144 33; 145 25; 150 31; 156 14; 
 157 11; 158 62; 159 34; 163 20; 191 26; 
 192 6; 204 130; 205 28; 206 14; 217 11; 
 218 6; 233 475; 234 100; 235 44; 236 8; 

Name: M000000_A126003-101-xxx_NA_300228,91_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 300228,91
Synon: RI MDN35 FAME: PRED
Synon: MST: A126003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A126003-101-xxx_
Synon: MST SEL MASS: 248|263|130|89|220
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9851c528-74d9-4168-83a0-4f866e299530.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 189
Num Peaks: 13
 70 162; 77 177; 79 795; 86 148; 89 809; 
 100 776; 101 81; 130 181; 131 162; 133 138; 
 221 57; 248 1000; 249 181; 

Name: M000000_A126004-101-xxx_NA_314070,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 314070,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A126004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A126004-101-xxx_
Synon: MST SEL MASS: 175|190|91|115|119
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/117136f0-ff59-4aac-8264-c62489496989.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 190
Num Peaks: 37
 70 3; 71 28; 80 33; 88 3; 89 3; 
 91 86; 92 6; 93 3; 96 3; 102 8; 
 115 55; 116 15; 117 45; 118 5; 119 40; 
 127 12; 128 26; 129 17; 130 7; 131 25; 
 132 9; 133 13; 134 3; 141 5; 143 6; 
 145 13; 146 3; 159 14; 175 1000; 176 124; 
 177 8; 190 172; 191 21; 195 8; 217 8; 
 229 3; 406 3; 

Name: M000000_A126006-101-xxx_NA_315724,22_PRED_MDN35_FAME_Propylamine-2,3-diol (3TMS)
Synon: MST N: Propylamine-2,3-diol (3TMS)
Synon: RI: 315724,22
Synon: RI MDN35 FAME: PRED
Synon: MST: A126006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A126006-101-xxx_
Synon: MST SEL MASS: 102|217|204|176|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cca0a28a-adbb-47d7-b393-048fe5478023.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 191
Num Peaks: 56
 85 3; 86 29; 87 8; 88 4; 89 6; 
 98 2; 99 1; 100 34; 101 59; 102 1000; 
 103 111; 104 38; 105 3; 112 1; 114 4; 
 115 7; 116 22; 117 18; 118 3; 119 6; 
 128 22; 129 5; 130 6; 131 15; 132 11; 
 133 49; 134 8; 135 4; 144 2; 145 1; 
 146 3; 150 1; 160 1; 172 3; 173 1; 
 174 4; 175 3; 176 18; 177 3; 178 1; 
 188 1; 189 2; 190 3; 202 5; 203 2; 
 204 17; 205 4; 206 1; 216 11; 217 56; 
 218 12; 219 4; 221 3; 267 1; 281 1; 
 292 3; 

Name: M000444_A126007-101-xxx_NA_355231,75_PRED_MDN35_FAME_Pyruvic acid, 3-hydroxy- (1MEOX) (2TMS) BP
Synon: MST N: Pyruvic acid, 3-hydroxy- (1MEOX) (2TMS) BP
Synon: RI: 355231,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A126007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A126007-101-xxx_
Synon: MST SEL MASS: 262|114|246|89|100
Synon: METB: M000444_no_preferred
Synon: METB N: 3-hydroxy-2-oxopropanoic acid
Synon: METB N: 3-hydroxypyruvic acid
Synon: METB N: beta-Hydoxypyruvic acid
Synon: METB N: Hydroxypyruvic acid
Synon: METB N: Pyruvic acid, 3-hydroxy-
Synon: METB CAS: 1113-60-6
Synon: METB KEGG: C00168
Synon: METB InChI: InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)
Synon: METB InChIKey: HHDDCCUIIUWNGJ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/32ed7bd0-cb39-4d98-a2ba-e06a22e7f30b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H23NO4Si2
MW: 277,465
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 192
Num Peaks: 105
 85 235; 86 133; 87 57; 88 74; 89 991; 
 90 88; 91 41; 92 4; 93 5; 95 3; 
 96 3; 98 44; 99 17; 100 691; 101 72; 
 102 110; 103 610; 104 67; 105 53; 106 4; 
 107 2; 111 1; 112 2; 113 14; 114 1000; 
 115 132; 116 48; 117 51; 118 8; 119 31; 
 120 2; 121 2; 126 2; 127 2; 128 317; 
 129 41; 130 67; 131 163; 132 31; 133 155; 
 134 22; 135 12; 142 10; 143 5; 144 7; 
 145 4; 146 6; 150 12; 151 3; 156 19; 
 157 16; 158 38; 159 9; 160 95; 161 14; 
 162 5; 163 96; 164 14; 165 7; 167 1; 
 171 2; 172 72; 173 16; 174 12; 175 2; 
 176 2; 177 136; 178 23; 179 11; 180 2; 
 181 1; 186 59; 187 20; 188 27; 189 5; 
 190 4; 191 24; 192 5; 193 3; 200 3; 
 201 23; 202 7; 203 2; 204 64; 205 11; 
 206 4; 207 2; 215 2; 216 9; 217 2; 
 218 2; 219 4; 231 3; 232 2; 234 41; 
 235 10; 236 5; 246 39; 247 8; 248 5; 
 261 3; 262 312; 263 66; 264 28; 265 4; 

Name: M000896_A126008-101-xxx_NA_327486,88_PRED_MDN35_FAME_Pyrrole-2-carboxylic acid (1TMS)
Synon: MST N: Pyrrole-2-carboxylic acid (1TMS)
Synon: RI: 327486,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A126008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A126008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000896_NA_correct
Synon: METB N: 1H-pyrrole-2-carboxylic acid
Synon: METB N: 2-pyrrolecarboxylic acid
Synon: METB N: PCA
Synon: METB N: Pyrrole-2-carboxylate
Synon: METB N: pyrrole-2-carboxylic acid
Synon: METB N: Pyrrole-2-carboxylic acid
Synon: METB CAS: 634-97-9
Synon: METB KEGG: C05942
Synon: METB InChI: InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
Synon: METB InChIKey: WRHZVMBBRYBTKZ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c8fad166-bed2-41aa-a6ef-b6eccbfcb35e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H13NO2Si
MW: 183,280
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 193
Num Peaks: 123
 70 11; 71 8; 72 17; 76 43; 77 59; 
 78 6; 79 6; 80 30; 81 16; 82 19; 
 83 121; 84 61; 85 12; 86 3; 87 2; 
 89 1; 91 1; 92 25; 93 124; 94 296; 
 95 26; 96 24; 97 48; 98 24; 99 6; 
 100 2; 101 2; 102 0; 103 2; 104 0; 
 105 0; 106 8; 107 2; 108 34; 109 6; 
 110 13; 111 6; 112 2; 113 1; 114 0; 
 116 0; 120 0; 121 0; 122 2; 123 10; 
 124 1000; 125 121; 126 68; 127 6; 128 1; 
 129 0; 130 0; 134 1; 135 1; 136 1; 
 137 1; 138 5; 139 1; 140 1; 141 1; 
 146 0; 150 23; 151 3; 152 16; 153 2; 
 154 1; 155 0; 156 0; 157 1; 158 0; 
 159 0; 160 0; 162 0; 164 0; 166 0; 
 167 7; 168 318; 169 43; 170 15; 171 1; 
 175 0; 178 0; 179 0; 181 0; 182 10; 
 183 153; 184 22; 185 7; 186 1; 198 0; 
 200 0; 206 0; 234 0; 244 0; 252 0; 
 267 0; 268 0; 269 0; 298 0; 299 0; 
 301 0; 305 0; 309 0; 323 0; 327 0; 
 335 0; 367 0; 383 0; 405 0; 428 0; 
 430 0; 447 0; 453 0; 484 0; 489 0; 
 493 0; 524 0; 532 0; 535 0; 539 0; 
 542 0; 592 0; 597 0; 

Name: M000000_A126011-101-xxx_NA_326094,69_PRED_MDN35_FAME_D126702
Synon: MST N: D126702
Synon: RI: 326094,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A126011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A126011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0073b9fd-744e-452b-b0a2-d54568d0cc67.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 194
Num Peaks: 91
 70 115; 71 22; 72 146; 76 34; 77 61; 
 78 8; 79 8; 82 2; 83 2; 84 21; 
 85 16; 86 114; 87 14; 88 20; 89 1000; 
 90 89; 91 76; 92 6; 93 3; 94 1; 
 98 6; 99 33; 100 207; 101 41; 102 62; 
 103 42; 104 143; 105 11; 106 6; 112 5; 
 114 7; 115 221; 116 55; 117 17; 118 8; 
 119 5; 120 3; 126 2; 127 6; 128 36; 
 129 11; 130 18; 132 11; 133 1; 140 4; 
 142 28; 143 38; 144 47; 145 16; 146 13; 
 158 195; 159 26; 160 17; 161 2; 172 24; 
 173 90; 174 82; 175 16; 176 3; 178 1; 
 187 8; 201 1; 205 39; 206 5; 220 29; 
 221 2; 256 1; 262 4; 263 1; 285 1; 
 288 1; 307 1; 331 1; 373 1; 390 1; 
 398 1; 400 1; 405 1; 427 1; 432 1; 
 439 1; 451 1; 457 1; 469 1; 489 1; 
 501 1; 515 1; 535 1; 572 1; 577 1; 
 579 1; 

Name: M000000_A126013-101-xxx_NA_320505_PRED_MDN35_FAME_Unknown#bth-pae-018
Synon: MST N: Unknown#bth-pae-018
Synon: RI: 320505
Synon: RI MDN35 FAME: PRED
Synon: MST: A126013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A126013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/31b79725-d7a0-403c-978a-98dcc3754d41.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 195
Num Peaks: 86
 70 25; 71 25; 76 10; 78 4; 80 4; 
 81 3; 82 3; 83 6; 84 26; 86 972; 
 87 133; 88 62; 89 28; 90 4; 96 2; 
 97 3; 98 9; 100 1000; 101 175; 102 96; 
 103 51; 104 10; 105 19; 106 4; 108 3; 
 113 33; 114 204; 115 55; 116 68; 117 103; 
 118 18; 119 45; 120 6; 124 2; 127 3; 
 128 6; 130 283; 131 205; 132 50; 133 409; 
 134 56; 135 25; 136 3; 142 5; 143 5; 
 144 33; 145 11; 150 12; 156 5; 158 60; 
 159 15; 160 31; 161 6; 162 3; 172 106; 
 175 987; 176 651; 177 78; 178 16; 180 3; 
 182 2; 184 3; 186 5; 187 13; 188 83; 
 200 2; 202 3; 204 24; 205 7; 206 4; 
 216 1; 220 2; 223 1; 232 1; 246 5; 
 247 2; 248 1; 252 1; 262 159; 263 42; 
 264 21; 265 4; 275 1; 276 2; 277 4; 
 278 1; 

Name: M000000_A127001-101-xxx_NA_307881,09_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 307881,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A127001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A127001-101-xxx_
Synon: MST SEL MASS: 171|186|141|155|157
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/07ac5405-a50c-4087-a212-6dce1cbfd06b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 200
Num Peaks: 298
 70 121; 71 145; 72 57; 76 29; 84 65; 
 85 40; 86 19; 89 54; 90 7; 91 13; 
 92 10; 93 10; 94 6; 95 10; 96 24; 
 97 16; 98 11; 99 972; 100 341; 101 42; 
 102 12; 103 4; 104 5; 109 5; 111 30; 
 112 12; 113 8; 114 78; 115 9; 119 19; 
 120 7; 121 7; 122 5; 123 4; 124 6; 
 125 4; 126 7; 127 30; 128 14; 129 10; 
 139 12; 140 5; 141 18; 142 8; 143 8; 
 144 13; 145 4; 152 7; 153 6; 154 4; 
 155 29; 156 10; 157 11; 158 4; 159 4; 
 163 7; 164 4; 168 4; 169 24; 170 10; 
 171 1000; 172 152; 173 70; 177 4; 182 4; 
 183 5; 184 5; 185 4; 186 58; 187 11; 
 188 4; 193 12; 194 30; 195 9; 197 7; 
 198 4; 199 4; 200 4; 201 6; 202 9; 
 203 4; 205 4; 206 6; 207 8; 209 6; 
 210 6; 211 5; 212 4; 214 5; 215 4; 
 216 4; 217 12; 218 6; 219 4; 221 4; 
 222 6; 223 5; 225 4; 226 5; 228 5; 
 230 4; 231 4; 232 4; 234 4; 237 4; 
 238 5; 242 4; 245 4; 246 5; 248 5; 
 252 5; 253 4; 254 4; 255 4; 257 4; 
 258 4; 259 5; 263 5; 264 4; 265 4; 
 266 5; 267 4; 268 5; 269 7; 270 5; 
 271 6; 272 6; 273 5; 274 6; 275 5; 
 276 5; 277 5; 278 4; 279 5; 280 5; 
 281 4; 282 4; 283 7; 284 5; 285 4; 
 286 4; 289 4; 290 5; 292 5; 293 6; 
 294 7; 295 5; 296 5; 297 5; 298 5; 
 299 6; 300 4; 307 5; 310 4; 314 5; 
 315 6; 316 4; 318 5; 319 5; 321 4; 
 322 5; 323 4; 327 6; 328 4; 334 4; 
 335 6; 336 4; 339 4; 340 7; 342 4; 
 345 4; 347 4; 349 5; 350 5; 351 4; 
 352 6; 353 4; 354 5; 355 6; 356 5; 
 357 4; 358 4; 359 6; 360 4; 361 4; 
 363 5; 364 8; 365 5; 366 7; 367 5; 
 368 4; 369 6; 370 4; 371 4; 372 5; 
 373 6; 374 4; 375 6; 376 5; 377 5; 
 378 4; 379 5; 380 4; 381 6; 382 5; 
 383 6; 384 4; 386 4; 387 8; 388 4; 
 392 4; 393 4; 394 4; 395 4; 396 4; 
 398 4; 399 6; 402 5; 403 5; 404 4; 
 408 4; 411 5; 412 4; 418 5; 420 5; 
 421 4; 422 4; 423 4; 427 4; 428 4; 
 429 4; 430 4; 431 4; 432 5; 433 4; 
 434 4; 436 6; 437 5; 439 5; 440 4; 
 441 4; 444 4; 445 4; 446 4; 447 4; 
 448 5; 450 4; 451 6; 452 4; 454 5; 
 455 4; 457 4; 458 5; 459 4; 460 4; 
 462 5; 463 5; 464 7; 465 5; 467 5; 
 468 4; 470 5; 471 5; 474 6; 475 6; 
 476 5; 477 5; 479 4; 480 7; 482 4; 
 483 5; 485 5; 486 4; 489 4; 493 4; 
 494 7; 497 4; 498 5; 502 5; 503 5; 
 508 5; 509 4; 510 4; 514 6; 515 4; 
 522 4; 523 5; 525 4; 526 4; 528 4; 
 531 4; 534 4; 535 6; 536 4; 539 4; 
 544 4; 549 4; 555 4; 

Name: M000364_A127002-101-xxx_NA_342052,06_PRED_MDN35_FAME_Urea (2TMS)
Synon: MST N: Urea (2TMS)
Synon: RI: 342052,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A127002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A127002-101-xxx_
Synon: MST SEL MASS: 189|204|171|87|99
Synon: METB: M000364_no_preferred
Synon: METB N: Carbamide
Synon: METB N: carbonyldiamide
Synon: METB N: H2NC(O)NH2
Synon: METB N: Harnstoff
Synon: METB N: Karbamid
Synon: METB N: ur
Synon: METB N: urea
Synon: METB N: Urea
Synon: METB N: uree
Synon: METB CAS: 57-13-6
Synon: METB KEGG: C00086
Synon: METB MAPMAN: Urea
Synon: METB InChI: InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
Synon: METB InChIKey: XSQUKJJJFZCRTK-UHFFFAOYSA-N
Synon: METB CLASS: Amide
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0cf53194-fee8-4c72-a814-c199c9aed1e7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C7H20N2OSi2
MW: 204,418
CAS#: NA
Comment: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 201
Num Peaks: 47
 70 102; 71 80; 72 139; 76 35; 78 85; 
 79 159; 84 22; 85 51; 86 43; 87 149; 
 88 19; 90 21; 99 337; 100 223; 101 61; 
 102 34; 103 32; 105 27; 111 24; 113 31; 
 114 42; 115 57; 116 75; 117 76; 118 22; 
 127 15; 130 171; 131 130; 132 137; 133 65; 
 134 16; 146 141; 150 15; 155 23; 157 37; 
 158 10; 159 10; 171 617; 172 118; 173 147; 
 174 28; 175 37; 186 32; 189 1000; 190 177; 
 191 75; 204 40; 

Name: M000805_A127003-101-xxx_NA_306329,94_PRED_MDN35_FAME_Diethylenglycol (2TMS)
Synon: MST N: Diethylenglycol (2TMS)
Synon: RI: 306329,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A127003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A127003-101-xxx_
Synon: MST SEL MASS: 117|101|191|103|235
Synon: METB: M000805_no_preferred
Synon: METB N: 1,5-Dihydroxy-3-oxapentane
Synon: METB N: 2-(2-hydroxyethoxy)ethanol
Synon: METB N: 2,2'-dihydroxydiethyl ether
Synon: METB N: 2,2'-oxybisethanol
Synon: METB N: 2,2'-oxydiethanol
Synon: METB N: 2-hydroxyethyl ether
Synon: METB N: beta,beta'-dihydroxydiethyl ether
Synon: METB N: bis(2-hydroxyethyl) ether
Synon: METB N: bis(beta-hydroxyethyl) ether
Synon: METB N: DI(HYDROXYETHYL)ETHER
Synon: METB N: diethylene glycol
Synon: METB N: Diethyleneglycol
Synon: METB N: Diethylenglykol
Synon: METB N: Ether, 2,2-di(hydroxyethyl)-
Synon: METB CAS: 111-46-6
Synon: METB KEGG: C14689
Synon: METB InChI: InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
Synon: METB InChIKey: MTHSVFCYNBDYFN-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Ether)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b1faf1c9-81d1-440d-9176-f98b11e9d7bf.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H26O3Si2
MW: 250,483
CAS#: 16654-74-3
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 202
Num Peaks: 39
 70 24; 71 37; 72 118; 76 43; 77 96; 
 78 38; 79 251; 85 21; 86 11; 87 62; 
 88 108; 89 57; 90 6; 91 14; 99 8; 
 101 217; 102 34; 103 315; 104 28; 105 23; 
 110 180; 116 512; 117 1000; 118 126; 119 69; 
 120 12; 131 32; 132 10; 133 85; 134 18; 
 135 19; 136 3; 145 49; 146 18; 191 64; 
 192 11; 193 6; 207 19; 235 15; 

Name: M000000_A127004-101-xxx_NA_310039,78_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 310039,78
Synon: RI MDN35 FAME: PRED
Synon: MST: A127004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A127004-101-xxx_
Synon: MST SEL MASS: 116|228|103
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d40783b8-cbb9-4fe2-9bec-5016d00724a2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 203
Num Peaks: 275
 70 18; 72 63; 77 495; 78 333; 80 234; 
 88 144; 89 342; 91 81; 92 54; 95 72; 
 96 126; 100 441; 101 329; 102 90; 103 514; 
 105 104; 108 23; 116 1000; 117 392; 118 221; 
 119 90; 121 45; 122 99; 124 27; 125 50; 
 127 140; 128 104; 136 68; 139 135; 140 41; 
 145 117; 152 126; 161 23; 164 18; 165 32; 
 166 36; 170 63; 175 54; 179 36; 181 68; 
 183 77; 184 162; 185 68; 188 23; 190 104; 
 192 32; 193 108; 196 59; 198 45; 199 68; 
 200 54; 202 18; 207 41; 209 90; 214 32; 
 216 18; 219 23; 220 23; 223 50; 224 50; 
 225 36; 226 77; 227 45; 228 405; 229 63; 
 230 23; 231 86; 237 95; 238 27; 239 32; 
 240 50; 241 50; 242 32; 243 50; 244 59; 
 245 95; 246 59; 247 72; 249 50; 250 32; 
 251 27; 253 36; 254 68; 255 36; 256 63; 
 258 27; 262 81; 263 68; 264 63; 266 63; 
 267 54; 268 41; 269 23; 270 32; 271 18; 
 272 45; 273 27; 274 32; 276 32; 277 95; 
 278 32; 284 72; 285 68; 286 32; 287 36; 
 288 99; 289 99; 290 18; 293 41; 294 68; 
 295 23; 296 50; 297 54; 298 104; 299 131; 
 303 95; 304 32; 305 41; 312 36; 313 54; 
 315 81; 316 36; 318 18; 319 68; 323 90; 
 324 99; 325 18; 326 41; 328 32; 330 54; 
 331 41; 332 68; 334 50; 335 27; 337 45; 
 338 27; 339 36; 340 72; 341 54; 344 32; 
 345 45; 346 23; 352 50; 355 32; 357 81; 
 359 27; 360 81; 362 32; 363 50; 364 23; 
 365 77; 366 50; 367 32; 368 54; 369 45; 
 370 59; 371 59; 372 68; 373 41; 374 18; 
 375 68; 377 23; 378 45; 379 68; 380 23; 
 382 72; 383 23; 385 50; 386 86; 387 36; 
 388 32; 390 50; 391 32; 392 50; 393 50; 
 395 54; 400 54; 402 36; 404 23; 405 27; 
 406 18; 408 41; 409 59; 410 122; 414 36; 
 418 23; 419 113; 420 54; 421 23; 422 90; 
 423 50; 424 72; 425 77; 426 27; 430 54; 
 431 50; 432 18; 433 23; 434 50; 435 18; 
 437 50; 438 32; 439 95; 442 81; 443 81; 
 445 27; 446 54; 449 27; 450 113; 451 41; 
 456 50; 457 50; 458 41; 459 50; 462 23; 
 463 36; 464 50; 465 45; 466 41; 468 50; 
 469 68; 470 18; 472 23; 475 23; 476 72; 
 477 50; 479 90; 480 32; 483 63; 484 32; 
 486 36; 487 18; 489 50; 492 32; 493 77; 
 494 81; 495 77; 497 59; 498 18; 499 23; 
 500 77; 502 23; 503 81; 507 68; 508 90; 
 509 23; 513 59; 514 32; 515 36; 516 32; 
 519 54; 520 50; 522 72; 523 41; 524 45; 
 525 36; 529 27; 531 41; 533 36; 534 126; 
 539 81; 543 23; 546 32; 549 59; 550 18; 
 551 32; 552 18; 556 36; 561 41; 564 45; 
 565 23; 573 18; 582 27; 592 18; 594 18; 

Name: M000000_A127005-101-xxx_NA_314660,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 314660,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A127005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A127005-101-xxx_
Synon: MST SEL MASS: 227|147|131
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a4aae128-d4e6-44ee-8402-fdab475c2646.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 204
Num Peaks: 339
 72 199; 76 54; 83 27; 84 70; 88 38; 
 89 124; 90 38; 94 22; 95 59; 98 38; 
 107 65; 108 48; 109 38; 111 32; 112 32; 
 113 27; 114 81; 115 91; 116 86; 118 65; 
 119 70; 120 48; 122 48; 123 97; 125 65; 
 128 32; 130 22; 132 161; 133 177; 134 97; 
 137 27; 138 54; 139 151; 140 43; 141 54; 
 143 38; 144 22; 145 48; 150 91; 151 38; 
 152 38; 153 32; 154 43; 155 22; 156 32; 
 158 38; 159 48; 160 32; 162 54; 164 22; 
 165 27; 168 48; 169 38; 170 32; 171 32; 
 172 27; 173 27; 177 32; 181 38; 182 43; 
 184 38; 185 27; 186 48; 187 38; 188 38; 
 189 32; 190 32; 191 38; 193 16; 194 22; 
 197 43; 198 38; 201 27; 202 32; 205 43; 
 206 16; 208 32; 209 32; 210 32; 211 43; 
 216 32; 217 43; 218 32; 222 27; 223 32; 
 224 22; 226 38; 227 1000; 228 172; 229 151; 
 230 59; 233 22; 234 11; 235 27; 236 43; 
 237 38; 238 32; 239 32; 240 38; 241 32; 
 242 38; 243 43; 244 32; 245 43; 247 43; 
 249 32; 250 32; 252 43; 253 38; 254 48; 
 255 43; 256 43; 257 22; 258 43; 262 38; 
 263 38; 264 22; 265 43; 267 48; 270 43; 
 271 48; 272 48; 275 48; 277 59; 279 65; 
 280 65; 281 48; 282 54; 283 43; 284 38; 
 288 48; 289 38; 292 38; 293 43; 296 27; 
 297 43; 300 48; 301 32; 302 54; 303 16; 
 306 22; 308 16; 309 22; 310 27; 311 22; 
 313 27; 314 22; 316 43; 317 32; 319 27; 
 320 22; 322 38; 325 32; 326 48; 327 32; 
 328 54; 329 43; 330 48; 331 38; 332 38; 
 333 43; 334 27; 335 32; 336 32; 338 27; 
 341 32; 342 38; 345 32; 346 38; 347 43; 
 348 38; 349 38; 350 32; 351 48; 352 32; 
 353 48; 354 65; 355 32; 356 48; 358 59; 
 360 22; 361 38; 362 43; 363 70; 369 65; 
 373 43; 374 43; 375 81; 376 43; 381 48; 
 382 38; 383 38; 384 59; 385 54; 386 65; 
 388 54; 389 65; 393 32; 394 32; 395 48; 
 396 86; 398 38; 400 59; 401 54; 402 48; 
 403 43; 406 43; 407 48; 408 43; 409 38; 
 410 38; 411 22; 415 38; 416 43; 417 43; 
 418 38; 419 27; 420 38; 421 32; 422 38; 
 423 22; 424 32; 425 54; 426 22; 428 27; 
 429 38; 430 54; 431 43; 432 22; 433 22; 
 435 27; 436 38; 439 32; 440 32; 441 54; 
 442 38; 443 27; 444 27; 445 38; 446 32; 
 449 43; 452 48; 453 54; 454 43; 457 22; 
 458 38; 459 54; 460 59; 462 43; 463 54; 
 465 54; 466 65; 467 38; 468 48; 469 43; 
 470 59; 471 43; 472 32; 474 43; 475 32; 
 476 38; 477 54; 478 48; 479 32; 481 48; 
 482 59; 483 27; 484 32; 485 43; 486 75; 
 487 48; 488 38; 489 27; 492 43; 494 54; 
 495 38; 496 59; 498 43; 499 59; 500 59; 
 502 59; 503 54; 505 32; 506 65; 509 22; 
 510 32; 511 32; 512 43; 513 43; 514 27; 
 516 38; 517 65; 518 43; 519 27; 521 38; 
 522 48; 523 27; 524 38; 525 27; 526 48; 
 528 48; 529 65; 530 32; 531 38; 532 38; 
 533 38; 534 38; 535 48; 536 22; 537 59; 
 538 43; 539 22; 541 38; 545 32; 546 22; 
 548 48; 549 43; 551 27; 552 38; 553 11; 
 555 27; 556 16; 557 22; 558 38; 559 22; 
 561 32; 563 16; 564 22; 565 22; 567 16; 
 570 27; 572 32; 573 22; 578 22; 579 22; 
 580 16; 583 16; 589 27; 595 11; 

Name: M000458_A127006-101-xxx_NA_322694,75_PRED_MDN35_FAME_Octanoic acid, n- (1TMS)
Synon: MST N: Octanoic acid, n- (1TMS)
Synon: RI: 322694,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A127006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A127006-101-xxx_
Synon: MST SEL MASS: 201|216|117|129|145
Synon: METB: M000458_n-_preferred
Synon: METB N: 1-heptanecarboxylic acid
Synon: METB N: 8:0
Synon: METB N: Acide octanoique
Synon: METB N: Acido octanoico
Synon: METB N: Acidum octanocium
Synon: METB N: C8:0
Synon: METB N: Caprylic acid
Synon: METB N: CH3-[CH2]6-COOH
Synon: METB N: Kaprylsaeure
Synon: METB N: n-caprylic acid
Synon: METB N: n-octanoic acid
Synon: METB N: n-Octanoic acid
Synon: METB N: n-octoic acid
Synon: METB N: n-octylic acid
Synon: METB N: octanoic acid
Synon: METB N: Octanoic acid
Synon: METB N: OCTANOIC ACID (CAPRYLIC ACID)
Synon: METB N: Octanoic acid, n-
Synon: METB N: Octansaeure
Synon: METB N: octoic acid
Synon: METB N: Octylic acid
Synon: METB CAS: 124-07-2
Synon: METB KEGG: C06423
Synon: METB InChI: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
Synon: METB InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c8f48438-fe65-4557-971d-2193339f3a20.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H24O2Si
MW: 216,393
CAS#: 55494-06-9
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 205
Num Peaks: 39
 71 151; 76 137; 82 14; 85 63; 86 22; 
 91 10; 96 19; 97 29; 98 22; 99 32; 
 100 130; 105 55; 107 14; 108 12; 109 33; 
 110 9; 116 61; 117 1000; 118 84; 119 45; 
 126 10; 127 44; 128 14; 129 349; 130 52; 
 131 276; 132 223; 143 37; 145 101; 157 25; 
 159 26; 171 10; 172 2; 173 22; 174 13; 
 201 578; 202 95; 203 36; 216 8; 

Name: M000441_A127007-101-xxx_NA_317977,56_PRED_MDN35_FAME_Isocaproic acid, 2-oxo- (1MEOX) (1TMS) MP
Synon: MST N: Isocaproic acid, 2-oxo- (1MEOX) (1TMS) MP
Synon: RI: 317977,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A127007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A127007-101-xxx_
Synon: MST SEL MASS: 189|200|216|99|89
Synon: METB: M000441_NA_preferred
Synon: METB N: 2,4,5-Trifluorophenyl isocyanate
Synon: METB N: 2-Ketoisocaproic acid
Synon: METB N: 2-OXO-4-METHYLPENTANOIC ACID
Synon: METB N: 2-Oxoisocaproate
Synon: METB N: 2-Oxoisocaproic acid
Synon: METB N: 4-Methyl-2-oxopentanoate
Synon: METB N: 4-methyl-2-oxopentanoic acid
Synon: METB N: 4-methyl-2-oxovaleric acid
Synon: METB N: 4-Methyl-2-oxovaleric acid
Synon: METB N: 4-Methyl-2-Oxovaleric acid
Synon: METB N: alpha-ketoisocaproic acid
Synon: METB N: Isocaproic acid, 2-oxo-
Synon: METB N: Ketoleucine
Synon: METB CAS: 816-66-0
Synon: METB KEGG: C00233
Synon: METB InChI: InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
Synon: METB InChIKey: BKAJNAXTPSGJCU-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/805ad03f-1bea-459e-9eca-be4b8f8de72b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H21NO3Si
MW: 231,364
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 206
Num Peaks: 106
 70 124; 71 720; 72 174; 76 52; 77 34; 
 78 4; 79 17; 80 21; 81 26; 82 631; 
 83 80; 84 234; 85 32; 86 55; 87 10; 
 88 11; 89 1000; 90 85; 91 65; 92 4; 
 93 7; 94 3; 95 3; 96 5; 97 10; 
 98 163; 99 773; 100 163; 101 29; 102 9; 
 103 45; 104 5; 105 5; 108 2; 109 5; 
 110 625; 111 45; 112 14; 113 40; 114 230; 
 115 546; 116 108; 117 54; 118 11; 119 37; 
 120 4; 121 1; 124 3; 125 1; 126 66; 
 127 5; 128 17; 129 9; 130 10; 131 5; 
 132 1; 133 1; 138 2; 139 1; 140 59; 
 141 25; 142 22; 143 47; 144 44; 145 6; 
 146 3; 152 1; 154 25; 155 6; 156 22; 
 157 6; 158 86; 159 14; 160 26; 161 3; 
 162 1; 166 3; 167 1; 168 1; 170 4; 
 171 1; 172 7; 173 6; 174 57; 175 6; 
 176 4; 182 21; 183 16; 184 7; 185 3; 
 186 2; 188 1; 189 465; 190 58; 191 20; 
 192 2; 198 2; 199 1; 200 552; 201 83; 
 202 25; 203 2; 216 470; 217 69; 218 22; 
 219 2; 

Name: M000444_A127011-101-xxx_NA_392820_TRUE_MDN35_FAME_Pyruvic acid, 3-hydroxy- (1MEOX) (2TMS) MP
Synon: MST N: Pyruvic acid, 3-hydroxy- (1MEOX) (2TMS) MP
Synon: RI: 392820
Synon: RI MDN35 FAME: TRUE
Synon: MST: A127011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A127011-101-xxx_
Synon: MST SEL MASS: 262|114|246|89|100
Synon: METB: M000444_no_preferred
Synon: METB N: 3-hydroxy-2-oxopropanoic acid
Synon: METB N: 3-hydroxypyruvic acid
Synon: METB N: beta-Hydoxypyruvic acid
Synon: METB N: Hydroxypyruvic acid
Synon: METB N: Pyruvic acid, 3-hydroxy-
Synon: METB CAS: 1113-60-6
Synon: METB KEGG: C00168
Synon: METB InChI: InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)
Synon: METB InChIKey: HHDDCCUIIUWNGJ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0c5a1976-b83d-4bfb-b1b1-4a450ffe2b13.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H23NO4Si2
MW: 277,465
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 207
Num Peaks: 185
 70 111; 71 36; 72 94; 76 16; 80 1; 
 81 3; 82 9; 83 17; 84 985; 85 105; 
 86 82; 87 65; 88 42; 89 893; 90 75; 
 91 35; 92 2; 93 3; 94 4; 95 2; 
 96 2; 97 3; 98 30; 99 14; 100 171; 
 101 31; 102 35; 103 231; 104 30; 105 30; 
 106 3; 107 2; 108 1; 109 1; 110 1; 
 111 1; 112 3; 113 12; 114 1000; 115 124; 
 116 46; 117 39; 118 7; 119 47; 120 5; 
 121 2; 122 0; 123 0; 124 4; 125 1; 
 126 1; 127 1; 128 74; 129 15; 130 26; 
 131 108; 132 21; 133 127; 134 18; 135 10; 
 136 1; 137 1; 138 0; 139 0; 140 0; 
 141 1; 142 10; 143 9; 144 8; 145 3; 
 146 5; 150 12; 151 2; 152 0; 153 0; 
 154 0; 155 3; 156 10; 157 17; 158 45; 
 159 13; 160 19; 161 4; 162 2; 163 97; 
 164 16; 165 8; 166 1; 167 0; 168 1; 
 169 0; 170 1; 171 2; 172 72; 173 17; 
 174 10; 175 3; 176 3; 177 38; 178 7; 
 179 4; 180 1; 181 0; 182 0; 183 1; 
 184 1; 185 1; 186 103; 187 40; 188 41; 
 189 8; 190 5; 191 39; 192 8; 193 4; 
 194 1; 195 1; 196 1; 197 1; 198 1; 
 199 1; 200 3; 201 53; 202 12; 203 6; 
 204 21; 205 4; 206 2; 207 1; 208 0; 
 209 0; 210 0; 211 0; 212 0; 213 0; 
 214 1; 215 2; 216 6; 217 2; 218 2; 
 219 9; 220 4; 221 2; 222 0; 225 0; 
 226 0; 227 0; 228 0; 229 0; 230 2; 
 231 5; 232 3; 233 1; 234 9; 235 3; 
 236 1; 237 0; 238 0; 239 0; 240 0; 
 242 0; 246 64; 247 14; 248 6; 249 1; 
 250 0; 251 0; 254 0; 260 0; 261 2; 
 262 572; 263 121; 264 55; 265 8; 266 2; 
 267 0; 268 0; 276 0; 277 1; 278 0; 
 279 0; 280 0; 281 0; 282 0; 296 0; 

Name: M000528_A127012-101-xxx_NA_357365,44_TRUE_MDN35_FAME_2-Piperidinecarboxylic acid (1TMS)
Synon: MST N: 2-Piperidinecarboxylic acid (1TMS)
Synon: RI: 357365,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A127012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A127012-101-xxx_
Synon: MST SEL MASS: 186|158|103|84
Synon: METB: M000528_L-_correct
Synon: METB N: (2S)-piperidine-2-carboxylic acid
Synon: METB N: (S)-(-)-pipecolic acid
Synon: METB N: (S)-pipecolic acid
Synon: METB N: (S)-piperidine-2-carboxylic acid
Synon: METB N: 2-Piperidinecarboxylic acid
Synon: METB N: L-(-)-pipecolic acid
Synon: METB N: L-pipecolic acid
Synon: METB N: L-Pipecolinic acid
Synon: METB N: Pipecolic acid
Synon: METB N: Pipecolinic acid
Synon: METB CAS: 3105-95-1
Synon: METB KEGG: C00408
Synon: METB InChI: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
Synon: METB InChIKey: HXEACLLIILLPRG-YFKPBYRVSA-N
Synon: METB CLASS: Acid (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/81bd4d37-ca97-4111-978a-375494f74699.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H19NO2Si
MW: 201,338
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 208
Num Peaks: 119
 70 5; 71 3; 72 4; 76 11; 77 9; 
 78 3; 79 2; 80 9; 81 2; 82 38; 
 83 11; 84 1000; 85 65; 86 5; 87 2; 
 88 3; 89 2; 90 0; 91 0; 92 0; 
 93 1; 94 1; 95 1; 96 1; 97 1; 
 98 2; 99 1; 100 2; 101 2; 102 2; 
 103 69; 104 6; 105 3; 106 0; 107 0; 
 108 0; 109 1; 110 1; 111 1; 112 3; 
 113 1; 114 1; 115 1; 116 2; 117 2; 
 118 0; 120 0; 123 0; 124 1; 125 0; 
 126 1; 127 0; 128 1; 129 5; 130 2; 
 131 1; 132 1; 133 0; 134 0; 136 0; 
 137 1; 138 0; 139 0; 140 5; 141 1; 
 142 1; 143 1; 144 1; 145 1; 146 1; 
 150 0; 152 0; 153 0; 154 0; 155 0; 
 156 2; 157 1; 158 8; 159 2; 160 1; 
 161 0; 162 1; 166 1; 167 0; 168 4; 
 169 1; 170 1; 171 1; 172 0; 173 0; 
 174 0; 175 0; 182 0; 183 0; 184 1; 
 185 0; 186 31; 187 5; 188 1; 189 0; 
 198 0; 199 0; 200 0; 201 1; 202 0; 
 203 0; 204 0; 205 0; 216 0; 240 1; 
 243 0; 244 0; 309 0; 476 0; 502 0; 
 523 0; 526 0; 538 0; 565 0; 

Name: M000578_A127013-101-xxx_NA_333204,81_PRED_MDN35_FAME_Diethanolamine (2TMS)
Synon: MST N: Diethanolamine (2TMS)
Synon: RI: 333204,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A127013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A127013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000578_no_correct
Synon: METB N: (Bis(2-hydroxyethyl)amine
Synon: METB N: 2,2&#8242;-Iminodiethanol
Synon: METB N: 2,2'-iminodiethanol
Synon: METB N: Bis(2-hydroxyethyl)amine
Synon: METB N: diethanolamine
Synon: METB N: Diethanolamine
Synon: METB N: H2dea
Synon: METB CAS: 111-42-2
Synon: METB KEGG: C06772
Synon: METB InChI: InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
Synon: METB InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/45cb2787-04eb-4bde-aa0b-c59f549c58f0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H27NO2Si2
MW: 249,498
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 209
Num Peaks: 138
 70 73; 71 23; 72 58; 76 35; 77 28; 
 78 2; 79 3; 80 0; 81 0; 82 1; 
 83 1; 84 8; 85 10; 86 83; 87 53; 
 88 60; 89 63; 90 8; 91 3; 92 1; 
 93 0; 94 0; 95 0; 96 0; 97 0; 
 98 7; 99 6; 100 126; 101 85; 102 79; 
 103 118; 104 15; 105 7; 106 1; 107 0; 
 108 0; 109 0; 110 0; 111 0; 112 2; 
 113 1; 114 10; 115 32; 116 84; 117 52; 
 118 10; 119 7; 120 1; 121 1; 122 0; 
 123 0; 124 0; 125 0; 126 1; 127 0; 
 128 8; 129 3; 130 1000; 131 117; 132 42; 
 133 22; 134 3; 135 2; 136 1; 137 1; 
 138 1; 139 1; 140 1; 141 1; 142 19; 
 143 3; 144 314; 145 40; 146 800; 150 1; 
 151 0; 152 0; 154 0; 156 0; 157 0; 
 158 2; 159 24; 160 7; 161 2; 162 0; 
 163 0; 164 0; 170 0; 172 0; 174 0; 
 175 0; 176 0; 177 0; 180 0; 181 0; 
 183 0; 184 0; 185 0; 191 0; 193 0; 
 195 0; 196 0; 197 0; 204 0; 206 0; 
 207 0; 208 0; 209 0; 210 0; 218 2; 
 219 0; 220 0; 222 0; 232 1; 233 0; 
 234 7; 235 1; 236 1; 237 0; 247 0; 
 248 0; 249 1; 250 0; 267 0; 308 0; 
 367 0; 420 0; 440 0; 449 0; 464 0; 
 476 0; 508 0; 510 0; 512 0; 527 0; 
 537 0; 550 0; 594 0; 

Name: M000000_A127015-101-xxx_NA_330798,88_PRED_MDN35_FAME_NA127015
Synon: MST N: NA127015
Synon: RI: 330798,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A127015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A127015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/903dc495-9859-4c83-ab49-c83eb831db2b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 210
Num Peaks: 87
 70 229; 71 139; 72 279; 76 30; 77 22; 
 79 11; 80 6; 81 24; 82 14; 83 66; 
 84 150; 85 50; 86 38; 87 66; 88 104; 
 89 1000; 90 99; 91 58; 92 3; 93 3; 
 94 5; 95 5; 96 6; 97 69; 98 488; 
 99 71; 100 78; 101 330; 102 65; 103 620; 
 104 56; 105 62; 106 3; 107 2; 109 2; 
 110 3; 111 129; 112 27; 113 45; 114 74; 
 115 15; 116 330; 117 53; 118 21; 119 67; 
 120 5; 121 4; 125 4; 126 24; 127 64; 
 128 343; 129 45; 130 17; 131 4; 132 2; 
 133 45; 134 5; 140 2; 141 3; 142 52; 
 143 9; 144 10; 145 2; 153 4; 154 9; 
 155 10; 156 2; 157 70; 158 11; 159 3; 
 160 7; 161 5; 169 32; 170 278; 171 47; 
 172 15; 173 4; 185 16; 186 2; 187 2; 
 201 92; 202 14; 203 3; 204 20; 205 3; 
 217 14; 218 2; 

Name: M001242_A127017-101-xxx_NA_332527,53_PRED_MDN35_FAME_Sarcosineamide (2TMS)
Synon: MST N: Sarcosineamide (2TMS)
Synon: RI: 332527,53
Synon: RI MDN35 FAME: PRED
Synon: MST: A127017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A127017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001242__correct
Synon: METB N: 2-(Methylamino)acetamide
Synon: METB N: Sarcosineamide
Synon: METB KEGG: C06195
Synon: METB InChI: InChI=1S/C3H8N2O/c1-5-2-3(4)6/h5H,2H2,1H3,(H2,4,6)
Synon: METB InChIKey: CBBFWSMELCDMPZ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fc9374b4-33e5-47be-9786-e2583ce48000.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 212
Num Peaks: 141
 70 32; 71 14; 72 54; 76 12; 77 8; 
 78 1; 79 3; 80 0; 81 0; 82 1; 
 83 2; 84 84; 85 13; 86 45; 87 9; 
 88 11; 89 4; 90 2; 91 1; 92 0; 
 93 1; 94 0; 95 0; 96 1; 97 1; 
 98 3; 99 5; 100 49; 101 19; 102 41; 
 103 9; 104 3; 105 2; 106 0; 107 0; 
 110 0; 111 0; 112 1; 113 4; 114 7; 
 115 19; 116 1000; 117 124; 118 46; 119 5; 
 120 1; 121 0; 122 0; 126 0; 127 27; 
 128 4; 129 3; 130 12; 131 22; 132 7; 
 133 11; 134 2; 135 1; 136 0; 137 0; 
 138 0; 139 0; 140 0; 141 1; 142 3; 
 143 19; 144 3; 145 2; 146 22; 150 1; 
 151 0; 155 0; 156 0; 157 1; 158 3; 
 159 1; 160 1; 161 0; 162 0; 166 0; 
 167 0; 168 0; 169 0; 170 1; 171 1; 
 172 1; 173 0; 174 6; 175 1; 176 1; 
 177 0; 178 0; 179 0; 185 0; 187 0; 
 188 14; 189 5; 190 22; 191 5; 192 2; 
 193 0; 194 0; 199 0; 201 0; 202 0; 
 203 17; 204 4; 205 2; 206 0; 207 0; 
 208 0; 213 0; 214 0; 215 0; 216 0; 
 217 27; 218 6; 219 2; 220 0; 221 0; 
 222 0; 229 0; 230 0; 231 0; 232 3; 
 233 1; 234 0; 235 0; 245 0; 247 0; 
 289 0; 331 0; 377 0; 383 0; 453 0; 
 455 0; 493 0; 539 0; 565 0; 570 0; 
 584 0; 

Name: M000015_A128001-101-xxx_NA_328955,09_PRED_MDN35_FAME_Serine (2TMS)
Synon: MST N: Serine (2TMS)
Synon: RI: 328955,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A128001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A128001-101-xxx_
Synon: MST SEL MASS: 116|132|219|234|159
Synon: METB: M000015_DL-_correct
Synon: METB N: (2R)-2-amino-3-hydroxypropanoic acid
Synon: METB N: (R)-2-amino-3-hydroxypropanoic acid
Synon: METB N: (R)-2-Amino-3-hydroxypropionic acid
Synon: METB N: (R)-2-Amino-3-hydroxy-propionic acid
Synon: METB N: 2-amino-3-hydroxypropanoic acid
Synon: METB N: 2-Amino-3-hydroxypropionic acid
Synon: METB N: 3-Hydroxyalanine
Synon: METB N: beta-Hydroxyalanine
Synon: METB N: D-Serin
Synon: METB N: D-serine
Synon: METB N: D-Serine
Synon: METB N: Serin
Synon: METB N: serine
Synon: METB N: Serine
Synon: METB CAS: 302-84-1
Synon: METB KEGG: C00065
Synon: METB MAPMAN: serine
Synon: METB InChI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
Synon: METB InChIKey: MTCFGRXMJLQNBG-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000015_D-_rare
Synon: METB N: (2R)-2-amino-3-hydroxypropanoic acid
Synon: METB N: (R)-2-amino-3-hydroxypropanoic acid
Synon: METB N: (R)-2-Amino-3-hydroxypropionic acid
Synon: METB N: (R)-2-Amino-3-hydroxy-propionic acid
Synon: METB N: 2-amino-3-hydroxypropanoic acid
Synon: METB N: 2-Amino-3-hydroxypropionic acid
Synon: METB N: 3-Hydroxyalanine
Synon: METB N: beta-Hydroxyalanine
Synon: METB N: D-Serin
Synon: METB N: D-serine
Synon: METB N: D-Serine
Synon: METB N: Serin
Synon: METB N: serine
Synon: METB N: Serine
Synon: METB CAS: 312-84-5
Synon: METB KEGG: C00065
Synon: METB MAPMAN: serine
Synon: METB InChI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1
Synon: METB InChIKey: MTCFGRXMJLQNBG-UWTATZPHSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3267772f-45d7-474c-9cde-cdee8682fa31.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H23NO3Si2
MW: 249,455
CAS#: NA
Comment: consensus spectrum of 18 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 213
Num Peaks: 49
 70 20; 71 11; 72 32; 76 39; 77 31; 
 81 29; 84 6; 85 11; 86 29; 87 28; 
 88 46; 89 25; 90 7; 91 13; 98 4; 
 100 76; 101 26; 102 36; 103 164; 104 16; 
 105 9; 116 1000; 117 123; 118 44; 119 8; 
 130 78; 131 38; 132 809; 133 125; 134 40; 
 144 142; 145 17; 146 91; 150 3; 159 59; 
 160 9; 188 21; 189 8; 190 5; 206 8; 
 216 6; 217 5; 218 3; 219 54; 220 11; 
 221 4; 234 36; 235 7; 236 3; 

Name: M000096_A128002-101-xxx_NA_321815,91_PRED_MDN35_FAME_Ethanolamine (3TMS)
Synon: MST N: Ethanolamine (3TMS)
Synon: RI: 321815,91
Synon: RI MDN35 FAME: PRED
Synon: MST: A128002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A128002-101-xxx_
Synon: MST SEL MASS: 174|86|100|188|262
Synon: METB: M000096_no_preferred
Synon: METB N: 1-amino-2-hydroxyethane
Synon: METB N: 2- Aminoethanol
Synon: METB N: 2-amino-1-ethanol
Synon: METB N: 2-aminoethan-1-ol
Synon: METB N: 2-aminoethanol
Synon: METB N: 2-Aminoethanol
Synon: METB N: 2-Amino-ethanol
Synon: METB N: 2-aminoethyl alcohol
Synon: METB N: 2-Hydroxyethylamine
Synon: METB N: Aethanolamin
Synon: METB N: Aminoethanol
Synon: METB N: beta-aminoethanol
Synon: METB N: beta-aminoethyl alcohol
Synon: METB N: beta-ethanolamine
Synon: METB N: beta-hydroxyethylamine
Synon: METB N: colamine
Synon: METB N: ETA
Synon: METB N: Ethan-1-ol, 2-amine-
Synon: METB N: Ethanol, 2-amino-
Synon: METB N: ethanolamine
Synon: METB N: Ethanolamine
Synon: METB N: glycinol
Synon: METB N: Hea
Synon: METB N: MEA
Synon: METB N: Monoethanolamine
Synon: METB N: MONOETHANOLAMINE
Synon: METB CAS: 141-43-5
Synon: METB KEGG: C00189
Synon: METB MAPMAN: ethanolamine
Synon: METB InChI: InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
Synon: METB InChIKey: HZAXFHJVJLSVMW-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3771176a-f95b-494a-8172-e57260ac372c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H31NOSi3
MW: 277,627
CAS#: 5630-81-9
Comment: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 214
Num Peaks: 60
 70 17; 71 11; 72 31; 76 6; 83 3; 
 84 6; 85 11; 86 356; 87 38; 88 28; 
 89 15; 90 2; 98 3; 99 7; 100 368; 
 101 43; 102 40; 103 33; 104 5; 105 7; 
 113 12; 114 42; 115 21; 116 35; 117 39; 
 118 9; 119 16; 120 3; 127 3; 128 2; 
 129 6; 130 67; 131 55; 132 31; 133 128; 
 134 21; 135 12; 136 1; 144 18; 145 5; 
 146 7; 150 2; 158 14; 159 5; 160 3; 
 172 19; 173 5; 174 1000; 175 180; 176 81; 
 177 11; 186 1; 187 2; 188 14; 189 5; 
 190 3; 204 3; 262 21; 263 6; 264 3; 

Name: M000347_A128003-101-xxx_NA_349981,84_PRED_MDN35_FAME_Benzoic acid, (1TMS)
Synon: MST N: Benzoic acid, (1TMS)
Synon: RI: 349981,84
Synon: RI MDN35 FAME: PRED
Synon: MST: A128003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A128003-101-xxx_
Synon: MST SEL MASS: 179|105|135|77|194
Synon: METB: M000347_no_correct
Synon: METB N: acide benzoique
Synon: METB N: Benzenecarboxylic acid
Synon: METB N: Benzoate
Synon: METB N: Benzoesaeure
Synon: METB N: benzoic acid
Synon: METB N: Benzoic acid
Synon: METB N: Dracylic acid
Synon: METB N: Phenylcarboxylic acid
Synon: METB N: Phenylformic acid
Synon: METB CAS: 65-85-0
Synon: METB KEGG: C00180
Synon: METB MAPMAN: benzoate
Synon: METB InChI: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
Synon: METB InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/17b178c8-9728-450b-a13a-7ccc5fc301c9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H14O2Si
MW: 194,303
CAS#: NA
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 215
Num Peaks: 38
 70 16; 76 73; 77 869; 78 84; 79 75; 
 81 13; 83 11; 85 8; 89 27; 90 13; 
 91 18; 92 10; 93 12; 95 14; 103 21; 
 105 1000; 106 76; 107 14; 109 7; 119 14; 
 120 10; 121 15; 122 10; 135 720; 136 101; 
 137 30; 138 5; 150 7; 163 6; 164 10; 
 179 930; 180 130; 181 40; 182 6; 193 22; 
 194 69; 195 12; 196 6; 

Name: M000000_A128004-101-xxx_NA_329491,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 329491,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A128004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A128004-101-xxx_
Synon: MST SEL MASS: 211|163|226|256
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9c13c21f-929a-4f21-9397-c3152b261f08.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 216
Num Peaks: 62
 70 22; 71 50; 76 19; 77 40; 79 40; 
 85 28; 86 12; 87 16; 88 25; 89 475; 
 90 47; 91 28; 93 9; 99 9; 100 19; 
 101 12; 102 19; 103 102; 104 93; 105 50; 
 106 12; 107 9; 113 12; 115 93; 116 31; 
 117 96; 118 22; 119 87; 120 19; 121 19; 
 122 9; 129 12; 130 25; 131 121; 133 1000; 
 134 134; 135 109; 137 286; 138 25; 139 25; 
 150 25; 151 22; 163 376; 164 59; 165 34; 
 177 9; 192 9; 204 9; 211 711; 212 109; 
 213 78; 214 9; 226 264; 227 53; 228 34; 
 256 93; 257 16; 258 12; 271 413; 272 71; 
 273 56; 274 9; 

Name: M000878_A128005-101-xxx_NA_327585,5_TRUE_MDN35_FAME_Ribofuranose, 2-deoxy- [-H2O] (2TMS)
Synon: MST N: Ribofuranose, 2-deoxy- [-H2O] (2TMS)
Synon: RI: 327585,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A128005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A128005-101-xxx_
Synon: MST SEL MASS: 170|169|155|103|81
Synon: METB: M000878_D-_preferred
Synon: METB N: Ribofuranose, 2-deoxy- [-H2O]
Synon: METB KEGG: C01801
Synon: METB InChI: InChI=1S/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5?/m0/s1
Synon: METB InChIKey: PDWIQYODPROSQH-PYHARJCCSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ef7b910c-ef75-4821-8b5e-d37a1f0c5ef7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H24O3Si2
MW: 260,478
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 217
Num Peaks: 95
 70 18; 71 33; 76 69; 77 89; 78 13; 
 79 14; 80 102; 81 938; 82 58; 83 24; 
 85 71; 86 10; 87 36; 88 11; 89 38; 
 90 5; 91 5; 92 3; 93 3; 94 8; 
 95 19; 96 9; 97 21; 98 17; 99 94; 
 100 25; 101 307; 103 490; 104 42; 105 34; 
 106 3; 107 3; 109 13; 111 132; 112 18; 
 113 197; 114 33; 115 62; 116 38; 117 33; 
 118 7; 119 16; 120 3; 121 2; 123 2; 
 125 68; 127 182; 128 21; 129 192; 130 21; 
 131 73; 133 130; 134 16; 135 11; 137 9; 
 139 5; 140 2; 141 42; 142 55; 143 129; 
 144 16; 145 8; 150 7; 151 10; 153 8; 
 155 838; 156 175; 157 240; 158 29; 159 10; 
 167 4; 169 980; 170 1000; 171 235; 172 63; 
 173 8; 175 2; 177 13; 178 3; 185 3; 
 189 24; 190 4; 191 7; 215 25; 216 3; 
 217 83; 218 15; 219 7; 230 14; 231 4; 
 243 8; 245 26; 246 5; 259 5; 260 13; 

Name: M000667_A128008-101-xxx_NA_374910,66_PRED_MDN35_FAME_1-Pyrroline-2-carboxylate (1TMS)
Synon: MST N: 1-Pyrroline-2-carboxylate (1TMS)
Synon: RI: 374910,66
Synon: RI MDN35 FAME: PRED
Synon: MST: A128008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A128008-101-xxx_
Synon: MST SEL MASS: 170|185|96|156|116
Synon: METB: M000667_NA_preferred
Synon: METB N: 1-Pyrroline-2-carboxylate
Synon: METB N: 1-pyrroline-2-carboxylic acid
Synon: METB N: 3,4-dihydro-2H-pyrrole-5-carboxylic acid
Synon: METB N: delta1-Pyrroline 2-carboxylate
Synon: METB KEGG: C03564
Synon: METB InChI: InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)
Synon: METB InChIKey: RHTAIKJZSXNELN-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c2b3ffd0-2487-4262-8091-dd0496292ef0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H15NO2Si
MW: 185,296
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 218
Num Peaks: 90
 85 18; 86 114; 87 12; 88 8; 89 2; 
 92 1; 93 1; 94 29; 95 57; 96 300; 
 97 22; 98 11; 99 11; 100 94; 101 16; 
 102 36; 103 2; 104 1; 110 2; 111 1; 
 112 7; 113 7; 114 6; 115 14; 116 61; 
 117 3; 118 2; 122 1; 124 3; 125 1; 
 126 3; 127 4; 128 29; 129 15; 130 9; 
 131 6; 132 2; 134 1; 138 1; 140 38; 
 141 10; 142 53; 143 5; 144 4; 145 1; 
 150 1; 152 1; 153 1; 154 29; 155 7; 
 156 94; 157 23; 158 7; 159 1; 162 1; 
 166 1; 168 22; 169 4; 170 1000; 171 146; 
 172 42; 173 3; 174 1; 182 1; 183 1; 
 184 94; 185 132; 186 21; 187 5; 188 2; 
 190 1; 196 1; 197 1; 201 1; 205 1; 
 207 1; 208 1; 209 1; 286 1; 298 1; 
 336 1; 344 1; 345 1; 372 1; 385 1; 
 432 1; 435 1; 451 1; 462 1; 469 1; 

Name: M000400_A128009-101-xxx_NA_336960,03_PRED_MDN35_FAME_Tropine (1TMS)
Synon: MST N: Tropine (1TMS)
Synon: RI: 336960,03
Synon: RI MDN35 FAME: PRED
Synon: MST: A128009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A128009-101-xxx_
Synon: MST SEL MASS: 83|96|213|198|184
Synon: METB: M000400_NA_preferred
Synon: METB N: Tropanol, 3-alpha-
Synon: METB N: Tropine
Synon: METB KEGG: C00729
Synon: METB InChI: InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3
Synon: METB InChIKey: CYHOMWAPJJPNMW-UHFFFAOYSA-N
Synon: METB CLASS: Alkaloid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c148fe92-3197-4b29-9b6d-19dffea9a440.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H23NOSi
MW: 213,392
CAS#: 46320-09-6
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 219
Num Peaks: 98
 70 72; 71 39; 76 13; 77 40; 78 40; 
 79 27; 80 55; 81 104; 82 1000; 83 837; 
 84 143; 85 53; 86 6; 87 7; 88 4; 
 89 2; 91 33; 92 13; 93 28; 94 250; 
 95 104; 96 683; 97 302; 98 30; 99 24; 
 100 4; 101 26; 102 3; 103 5; 106 4; 
 107 5; 108 25; 109 5; 110 5; 111 4; 
 112 14; 113 8; 114 8; 115 21; 116 8; 
 117 29; 118 3; 120 2; 122 29; 124 368; 
 125 43; 126 6; 127 11; 128 2; 129 78; 
 130 13; 131 4; 132 5; 135 1; 138 3; 
 139 1; 140 5; 141 10; 142 12; 143 11; 
 144 7; 145 2; 146 1; 151 1; 152 3; 
 153 2; 154 6; 155 8; 156 17; 157 8; 
 158 14; 159 3; 160 1; 165 1; 166 1; 
 167 2; 168 2; 170 35; 171 9; 172 5; 
 173 1; 180 1; 181 3; 182 8; 184 217; 
 185 97; 186 20; 187 5; 196 1; 198 79; 
 199 12; 200 5; 201 1; 212 19; 213 154; 
 214 29; 215 7; 216 2; 

Name: M000310_A128010-101-xxx_NA_479339,56_PRED_MDN35_FAME_Acetylsalicylic acid (1TMS)
Synon: MST N: Acetylsalicylic acid (1TMS)
Synon: RI: 479339,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A128010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A128010-101-xxx_
Synon: MST SEL MASS: 195|210|237|135|120
Synon: METB: M000310_no_preferred
Synon: METB N: 2-(acetyloxy)benzoic acid
Synon: METB N: 2-Acetoxybenzenecarboxylic acid
Synon: METB N: 2-acetoxybenzoic acid
Synon: METB N: 2-Acetoxybenzoic acid
Synon: METB N: Acetylsalicylate
Synon: METB N: Acetylsalicylate (ASA)
Synon: METB N: acetylsalicylic acid
Synon: METB N: Acetylsalicylic acid
Synon: METB N: Acetylsalicylsaeure
Synon: METB N: acide 2-(acetyloxy)benzoique
Synon: METB N: acide acetylsalicylique
Synon: METB N: acido acetilsalicilico
Synon: METB N: acidum acetylsalicylicum
Synon: METB N: ASA
Synon: METB N: Aspirin
Synon: METB N: Azetylsalizylsaeure
Synon: METB N: Benzoic acid, 2-(acetyloxy)-
Synon: METB N: Easprin
Synon: METB N: o-acetoxybenzoic acid
Synon: METB N: O-acetylsalicylic acid
Synon: METB N: o-carboxyphenyl acetate
Synon: METB N: salicylic acid acetate
Synon: METB CAS: 50-78-2
Synon: METB KEGG: C01405
Synon: METB MAPMAN: Acetylsalicylate
Synon: METB InChI: InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
Synon: METB InChIKey: BSYNRYMUTXBXSQ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Aromatic, Acetyl)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d3c6ad4b-f215-4984-ae82-5172e39762c6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H16O4Si
MW: 252,339
CAS#: 25436-28-6
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 220
Num Peaks: 246
 76 53; 77 124; 78 10; 79 29; 80 4; 
 81 3; 83 11; 85 20; 86 0; 89 8; 
 90 22; 91 245; 92 422; 93 127; 94 8; 
 95 5; 96 3; 97 4; 98 2; 104 2; 
 105 21; 106 3; 107 5; 108 6; 110 3; 
 117 7; 118 1; 119 17; 120 809; 121 243; 
 122 19; 123 7; 124 1; 131 3; 133 1; 
 134 0; 135 389; 136 47; 137 21; 138 4; 
 140 1; 141 3; 142 0; 144 4; 145 1; 
 150 0; 151 123; 152 19; 153 73; 154 3; 
 155 2; 156 2; 159 35; 160 8; 162 0; 
 163 3; 165 1; 166 18; 167 3; 168 1; 
 173 1; 174 1; 177 191; 178 34; 179 54; 
 180 3; 181 1; 182 0; 186 2; 187 1; 
 189 1; 190 3; 191 1; 194 2; 195 1000; 
 196 159; 197 50; 199 1; 201 0; 204 0; 
 208 2; 210 284; 211 46; 212 13; 213 3; 
 215 1; 217 1; 224 1; 225 1; 226 1; 
 228 1; 229 1; 237 19; 239 0; 242 1; 
 246 0; 248 0; 255 0; 260 0; 261 1; 
 262 1; 263 0; 266 1; 267 2; 270 1; 
 272 0; 274 1; 275 2; 276 0; 282 0; 
 292 2; 293 1; 294 0; 297 0; 300 0; 
 303 0; 305 0; 306 1; 307 1; 308 0; 
 309 0; 311 1; 312 0; 314 0; 320 1; 
 321 0; 322 1; 326 1; 331 1; 332 1; 
 334 0; 335 2; 337 1; 338 3; 340 0; 
 342 1; 344 0; 346 0; 347 0; 349 1; 
 354 0; 355 1; 356 0; 359 1; 361 3; 
 367 1; 368 1; 369 1; 371 0; 373 0; 
 379 1; 381 0; 383 1; 386 0; 388 2; 
 389 3; 390 0; 391 2; 393 1; 394 1; 
 396 1; 398 0; 399 0; 401 1; 402 0; 
 408 0; 410 1; 413 1; 417 1; 418 1; 
 419 0; 420 1; 421 1; 427 0; 429 0; 
 432 1; 435 1; 436 0; 437 1; 438 1; 
 439 0; 440 1; 441 1; 442 1; 443 0; 
 447 0; 449 2; 452 1; 456 0; 457 1; 
 458 0; 461 1; 466 0; 468 1; 476 0; 
 477 1; 483 1; 486 0; 488 0; 489 0; 
 490 1; 491 0; 496 1; 497 0; 498 0; 
 499 0; 500 1; 503 1; 506 2; 508 1; 
 515 2; 516 2; 518 0; 521 1; 526 1; 
 531 0; 534 1; 540 1; 541 0; 542 0; 
 543 1; 546 2; 549 0; 550 1; 551 0; 
 553 0; 554 0; 555 1; 560 0; 565 0; 
 566 1; 572 1; 575 1; 576 1; 577 1; 
 578 0; 580 1; 582 1; 583 0; 585 2; 
 586 0; 592 3; 593 2; 594 1; 595 0; 
 600 0; 

Name: M000016_A128011-101-xxx_NA_338745,19_PRED_MDN35_FAME_Threonine, allo- (2TMS)
Synon: MST N: Threonine, allo- (2TMS)
Synon: RI: 338745,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A128011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A128011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000016_DL-_correct
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, [R-(R*,S*)]-
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, allo-, DL-
Synon: METB N: DL-allo-Threonine
Synon: METB N: Threonine
Synon: METB N: Threonine, allo-
Synon: METB N: Threonine, allo-, DL-
Synon: METB CAS: 144-98-9
Synon: METB KEGG: C00188
Synon: METB MAPMAN: threonine
Synon: METB InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
Synon: METB InChIKey: AYFVYJQAPQTCCC-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6b4133a0-57ec-4e2f-b6be-c0ee641a6f3c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H25NO3Si2
MW: 263,482
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 221
Num Peaks: 326
 70 25; 71 24; 72 78; 76 84; 77 54; 
 78 4; 79 6; 80 1; 81 17; 82 2; 
 83 11; 84 20; 85 19; 86 33; 87 176; 
 88 31; 89 15; 90 4; 91 6; 92 2; 
 93 2; 94 1; 95 1; 96 2; 97 2; 
 98 20; 99 12; 100 51; 101 88; 102 51; 
 103 35; 104 14; 105 12; 106 2; 107 1; 
 108 1; 109 0; 110 1; 111 1; 112 7; 
 113 5; 114 59; 115 59; 116 50; 117 1000; 
 118 114; 119 47; 120 4; 121 1; 122 0; 
 123 0; 124 0; 125 0; 126 1; 127 1; 
 128 13; 129 15; 130 506; 131 220; 132 194; 
 133 74; 134 17; 135 7; 136 1; 137 1; 
 138 1; 139 0; 140 3; 141 2; 142 2; 
 143 3; 144 6; 145 4; 146 77; 150 4; 
 151 1; 152 0; 153 0; 154 0; 155 0; 
 156 4; 157 3; 158 48; 159 9; 160 7; 
 161 2; 162 1; 163 2; 164 1; 165 0; 
 166 0; 171 0; 172 1; 173 2; 174 2; 
 175 1; 176 7; 177 5; 178 1; 179 0; 
 182 0; 183 0; 184 0; 185 0; 186 1; 
 187 0; 188 2; 189 0; 190 1; 191 1; 
 192 0; 193 0; 194 0; 195 0; 196 0; 
 197 0; 198 0; 199 0; 200 0; 202 5; 
 203 6; 204 18; 205 5; 206 2; 207 1; 
 208 0; 209 0; 210 0; 211 0; 214 0; 
 215 0; 216 0; 217 1; 218 2; 219 194; 
 220 48; 221 20; 222 3; 223 1; 224 0; 
 225 0; 230 3; 231 4; 232 2; 233 0; 
 234 0; 235 0; 236 0; 237 0; 238 0; 
 241 0; 245 0; 246 0; 247 0; 248 15; 
 249 3; 250 1; 251 0; 252 0; 259 0; 
 262 0; 263 0; 264 0; 265 0; 266 0; 
 267 0; 269 0; 272 0; 275 0; 276 0; 
 277 0; 278 0; 279 0; 280 0; 281 0; 
 289 0; 292 0; 296 0; 297 0; 299 0; 
 301 0; 305 0; 307 0; 310 0; 321 0; 
 322 0; 323 0; 324 0; 328 0; 334 0; 
 335 0; 337 0; 338 0; 339 0; 340 0; 
 344 0; 349 0; 350 0; 351 0; 352 0; 
 354 0; 355 0; 360 0; 363 0; 368 0; 
 369 0; 370 0; 372 0; 374 0; 376 0; 
 381 0; 383 0; 384 0; 385 0; 386 0; 
 387 0; 388 0; 389 0; 391 0; 392 0; 
 394 0; 398 0; 399 0; 400 0; 401 0; 
 402 0; 408 0; 411 0; 412 0; 414 0; 
 415 0; 416 0; 417 0; 419 0; 424 0; 
 426 0; 427 0; 428 0; 429 0; 430 0; 
 432 0; 436 0; 438 0; 440 0; 441 0; 
 442 0; 446 0; 447 0; 448 0; 449 0; 
 452 0; 455 0; 456 0; 457 0; 458 0; 
 459 0; 467 0; 470 0; 473 0; 474 0; 
 475 0; 476 0; 477 0; 478 0; 479 0; 
 480 0; 482 0; 486 0; 488 0; 489 0; 
 492 0; 493 0; 494 0; 496 0; 498 0; 
 500 0; 502 0; 503 0; 505 0; 506 0; 
 510 0; 511 0; 514 0; 516 0; 520 0; 
 523 0; 525 0; 526 0; 527 0; 528 0; 
 529 0; 531 0; 532 0; 533 0; 534 0; 
 536 0; 537 0; 541 0; 545 0; 546 0; 
 548 0; 551 0; 552 0; 554 0; 560 0; 
 565 0; 567 0; 569 0; 571 0; 573 0; 
 576 0; 577 0; 578 0; 579 0; 580 0; 
 583 0; 584 0; 586 0; 590 0; 592 0; 
 593 0; 594 0; 596 0; 597 0; 598 0; 
 599 0; 

Name: M000000_A128012-101-xxx_NA_329487,25_PRED_MDN35_FAME_Unknown#bth-pae-019
Synon: MST N: Unknown#bth-pae-019
Synon: RI: 329487,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A128012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A128012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2bce3300-be4f-4ac2-ace1-6fbf37ad798e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 222
Num Peaks: 23
 70 22; 91 6; 98 108; 100 29; 102 48; 
 105 44; 106 41; 115 70; 120 16; 122 3; 
 130 57; 131 140; 132 41; 136 10; 150 38; 
 152 10; 182 3; 200 25; 226 1000; 227 146; 
 228 114; 229 13; 241 6; 

Name: M000000_A128013-101-xxx_NA_331844,59_PRED_MDN35_FAME_Unknown#sst-cgl-014
Synon: MST N: Unknown#sst-cgl-014
Synon: RI: 331844,59
Synon: RI MDN35 FAME: PRED
Synon: MST: A128013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A128013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ae573317-4368-4703-9f05-6de99400478c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 223
Num Peaks: 26
 83 46; 84 27; 85 10; 89 22; 90 26; 
 98 128; 99 12; 107 32; 112 17; 113 18; 
 126 37; 140 7; 150 13; 151 45; 153 15; 
 156 20; 164 30; 165 15; 166 41; 180 44; 
 181 1000; 182 145; 183 44; 196 110; 197 16; 
 200 27; 

Name: M000075_A129001-101-xxx_NA_333095_TRUE_MDN35_FAME_Phosphoric acid (3TMS)
Synon: MST N: Phosphoric acid (3TMS)
Synon: RI: 333095
Synon: RI MDN35 FAME: TRUE
Synon: MST: A129001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A129001-101-xxx_
Synon: MST SEL MASS: 314|299|211|283|225
Synon: METB: M000075_no_preferred
Synon: METB N: [PO(OH)3]
Synon: METB N: H3PO4
Synon: METB N: orthophosphoric acid
Synon: METB N: phosphoric acid
Synon: METB N: Phosphoric acid
Synon: METB N: Phosphorsaeure
Synon: METB N: tetraoxophosphoric acid
Synon: METB N: trihydrogen tetraoxophosphate(3-)
Synon: METB N: trihydroxidooxidophosphorus
Synon: METB CAS: 7664-38-2
Synon: METB KEGG: C00009
Synon: METB MAPMAN: phosphate
Synon: METB InChI: InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)
Synon: METB InChIKey: NBIIXXVUZAFLBC-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/87daec85-6f71-4239-8d48-5590da42ce45.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H27O4PSi3
MW: 314,539
CAS#: 10497-05-9
Comment: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 227
Num Peaks: 82
 70 11; 71 16; 76 8; 77 41; 79 29; 
 85 14; 87 13; 89 19; 91 13; 103 58; 
 104 14; 105 30; 107 18; 115 60; 116 10; 
 117 29; 119 41; 120 8; 121 29; 123 14; 
 131 41; 132 10; 133 251; 134 34; 135 86; 
 136 11; 137 43; 138 5; 139 5; 145 5; 
 151 39; 152 5; 153 8; 163 11; 165 19; 
 166 5; 167 18; 177 14; 178 5; 179 15; 
 180 5; 181 46; 182 8; 183 16; 189 23; 
 190 6; 191 83; 192 19; 193 97; 194 17; 
 195 23; 196 5; 197 7; 207 99; 208 20; 
 209 17; 211 159; 212 23; 213 13; 221 11; 
 223 3; 225 57; 226 10; 227 16; 228 2; 
 253 5; 255 4; 267 5; 269 10; 270 3; 
 283 74; 284 20; 285 11; 299 1000; 300 280; 
 301 155; 302 27; 303 7; 314 182; 315 46; 
 316 24; 317 4; 

Name: M000025_A129002-101-xxx_NA_306195,44_TRUE_MDN35_FAME_Leucine (2TMS)
Synon: MST N: Leucine (2TMS)
Synon: RI: 306195,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A129002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A129002-101-xxx_
Synon: MST SEL MASS: 158|232|102|260
Synon: METB: M000025_DL-_correct
Synon: METB N: 2-amino-4-methylpentanoic acid
Synon: METB N: Hleu
Synon: METB N: Leucin
Synon: METB N: leucine
Synon: METB N: Leucine
Synon: METB N: Leuzin
Synon: METB N: Pentanoic acid, 2-amino-4-methyl-
Synon: METB N: Valeric acid, 2-amino-4-methyl-
Synon: METB CAS: 328-38-1
Synon: METB KEGG: C00123
Synon: METB MAPMAN: leucine
Synon: METB InChI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
Synon: METB InChIKey: ROHFNLRQFUQHCH-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/58d73748-11bb-4570-a4c8-53935e5ea4b2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H29NO2Si2
MW: 275,535
CAS#: 7364-46-7
Comment: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 228
Num Peaks: 73
 70 28; 71 28; 72 24; 76 11; 77 18; 
 82 5; 83 5; 84 23; 85 16; 86 31; 
 87 9; 88 4; 89 5; 96 6; 97 4; 
 98 6; 99 12; 100 93; 101 18; 102 185; 
 103 48; 104 11; 105 7; 112 4; 113 5; 
 114 6; 115 30; 116 42; 117 32; 118 6; 
 119 7; 126 4; 127 3; 128 22; 129 11; 
 130 37; 131 24; 132 23; 133 45; 134 9; 
 135 4; 142 17; 143 5; 144 5; 146 4; 
 156 4; 157 3; 158 1000; 159 147; 160 48; 
 161 5; 170 13; 171 5; 172 3; 174 5; 
 175 3; 176 4; 177 5; 186 2; 188 2; 
 202 2; 203 4; 204 3; 216 2; 218 36; 
 219 9; 220 4; 231 2; 232 45; 233 12; 
 234 5; 260 15; 261 4; 

Name: M000053_A129003-101-xxx_NA_292962,19_PRED_MDN35_FAME_Glycerol (3TMS)
Synon: MST N: Glycerol (3TMS)
Synon: RI: 292962,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A129003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A129003-101-xxx_
Synon: MST SEL MASS: 293|205|117|103
Synon: METB: M000053_no_correct
Synon: METB N: 1,2,3-Propanetriol
Synon: METB N: Glycerin
Synon: METB N: Glycerol
Synon: METB N: Glycerol anhydrous
Synon: METB N: Propane, 1,2,3-trihydroxy-
Synon: METB CAS: 56-81-5
Synon: METB KEGG: C00116
Synon: METB MAPMAN: glycerol
Synon: METB InChI: InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
Synon: METB InChIKey: PEDCQBHIVMGVHV-UHFFFAOYSA-N
Synon: METB CLASS: Polyol (Triol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/63f6a968-adf6-4473-a616-56660f46a73c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H32O3Si3
MW: 308,637
CAS#: 6787-10-6
Comment: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 229
Num Peaks: 53
 76 18; 85 27; 87 33; 88 28; 89 101; 
 90 12; 99 17; 101 165; 102 34; 103 860; 
 104 87; 105 84; 113 20; 115 115; 116 68; 
 117 957; 118 98; 119 123; 120 9; 129 180; 
 130 23; 131 159; 132 30; 133 605; 134 84; 
 135 48; 150 24; 159 13; 161 7; 163 28; 
 164 6; 174 7; 175 89; 176 20; 177 81; 
 178 15; 189 23; 191 92; 192 21; 203 92; 
 204 133; 205 1000; 206 184; 207 84; 208 12; 
 217 51; 218 320; 219 68; 220 28; 221 15; 
 263 6; 293 25; 294 8; 

Name: M000423_A129004-101-xxx_NA_305353,78_TRUE_MDN35_FAME_Propane-1,3-diol, 2-amino-2-methyl- (3TMS)
Synon: MST N: Propane-1,3-diol, 2-amino-2-methyl- (3TMS)
Synon: RI: 305353,78
Synon: RI MDN35 FAME: TRUE
Synon: MST: A129004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A129004-101-xxx_
Synon: MST SEL MASS: 218|128|102|176|306
Synon: METB: M000423_NA_preferred
Synon: METB N: 1,1-di(hydroxymethyl)ethylamine
Synon: METB N: 2-Amino-2-methyl-1,3-propandiol
Synon: METB N: 2-amino-2-methyl-1,3-propanediol
Synon: METB N: 2-Amino-2-methyl-1,3-propanediol
Synon: METB N: 2-amino-2-methylpropane-1,3-diol
Synon: METB N: Aminomethyl propanediol
Synon: METB N: AMPD
Synon: METB N: isobutandiol-2-amine
Synon: METB N: pentaerythritol dichlorohydrin
Synon: METB N: Propan-1,3-diol, 2-amino-2-methyl-
Synon: METB N: Propan-1,3-diol, 2-methyl-2-amino-
Synon: METB CAS: 115-69-5
Synon: METB KEGG: C11260
Synon: METB InChI: InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3
Synon: METB InChIKey: UXFQFBNBSPQBJW-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b2412e8f-7162-4c60-a01b-277a7e2b9678.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H35NO2Si3
MW: 321,679
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 230
Num Peaks: 228
 70 70; 71 17; 72 53; 76 17; 82 2; 
 83 4; 84 14; 85 22; 86 23; 87 87; 
 88 31; 89 28; 90 6; 91 3; 92 1; 
 93 0; 94 1; 95 1; 96 3; 97 4; 
 98 13; 99 16; 100 45; 101 12; 102 311; 
 103 95; 104 19; 105 10; 106 2; 107 1; 
 108 1; 109 1; 110 3; 111 3; 112 18; 
 113 15; 114 197; 115 81; 116 20; 117 24; 
 118 8; 119 15; 120 3; 121 2; 122 1; 
 123 1; 124 1; 125 1; 126 6; 127 7; 
 128 624; 129 116; 130 211; 131 82; 132 90; 
 133 106; 134 21; 135 13; 136 2; 137 1; 
 138 1; 139 1; 140 2; 141 2; 142 39; 
 143 19; 144 31; 145 8; 146 111; 150 6; 
 151 2; 152 0; 153 0; 154 0; 155 0; 
 156 2; 157 2; 158 7; 159 4; 160 6; 
 161 4; 162 7; 163 14; 164 4; 165 2; 
 166 1; 167 1; 168 1; 169 1; 170 2; 
 171 2; 172 6; 173 3; 174 7; 175 2; 
 176 59; 177 12; 178 6; 179 2; 180 1; 
 181 1; 182 1; 183 1; 184 1; 185 1; 
 186 8; 187 5; 188 13; 189 8; 190 6; 
 191 4; 192 1; 193 1; 194 1; 195 1; 
 196 0; 197 0; 198 0; 199 0; 200 1; 
 201 2; 202 25; 203 12; 204 5; 205 2; 
 206 1; 207 0; 208 0; 209 0; 210 0; 
 211 0; 212 0; 213 0; 214 1; 215 0; 
 216 20; 217 23; 218 1000; 219 237; 220 100; 
 221 15; 222 3; 223 1; 224 1; 225 1; 
 226 1; 227 1; 228 0; 229 1; 230 1; 
 231 2; 232 2; 233 4; 234 2; 235 1; 
 236 1; 237 1; 238 1; 239 1; 240 1; 
 245 0; 246 0; 247 0; 248 0; 249 0; 
 250 0; 251 0; 252 0; 253 0; 259 0; 
 260 0; 261 0; 262 0; 263 0; 264 0; 
 265 0; 266 0; 267 0; 270 0; 271 0; 
 273 0; 274 0; 275 0; 276 0; 277 1; 
 278 0; 279 0; 280 0; 281 0; 286 0; 
 287 0; 290 1; 291 0; 292 0; 304 0; 
 305 0; 306 14; 307 4; 308 2; 309 1; 
 310 0; 311 0; 314 0; 320 0; 321 0; 
 322 0; 327 0; 328 0; 331 0; 341 0; 
 353 0; 385 0; 407 0; 417 0; 430 0; 
 449 0; 467 0; 478 0; 493 0; 495 0; 
 499 0; 504 0; 507 0; 520 0; 538 0; 
 559 0; 569 0; 589 0; 

Name: M000447_A129005-101-xxx_NA_293566,06_PRED_MDN35_FAME_Valero-1,5-lactam (1TMS)
Synon: MST N: Valero-1,5-lactam (1TMS)
Synon: RI: 293566,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A129005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A129005-101-xxx_
Synon: MST SEL MASS: 156|170|171|86|100
Synon: METB: M000447_NA_preferred
Synon: METB N: 2-Piperidone
Synon: METB N: delta-Valerolactam
Synon: METB N: gamma-Valerolactam
Synon: METB N: Valero-1,5-lactam
Synon: METB CAS: 675-20-7
Synon: METB InChI: InChI=1S/C5H9NO/c1-4-2-3-5(7)6-4/h4H,2-3H2,1H3,(H,6,7)
Synon: METB InChIKey: YVIVRJLWYJGJTJ-UHFFFAOYSA-N
Synon: METB CLASS: Lactam
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/336ffd1c-36a7-4c8f-9cf6-0065750ea563.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H17NOSi
MW: 171,312
CAS#: 3553-93-3
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 231
Num Peaks: 59
 85 51; 86 195; 87 24; 88 10; 90 1; 
 96 3; 97 6; 98 19; 99 14; 100 107; 
 101 31; 102 29; 103 4; 104 1; 110 6; 
 111 1; 112 14; 113 4; 114 6; 115 12; 
 116 23; 117 1; 125 1; 126 6; 127 7; 
 128 52; 129 10; 130 10; 131 13; 132 1; 
 134 4; 140 19; 141 3; 142 24; 143 3; 
 152 9; 154 112; 155 16; 156 1000; 157 136; 
 158 41; 168 4; 170 386; 171 271; 172 49; 
 173 10; 194 1; 204 1; 205 1; 218 1; 
 261 1; 298 1; 323 1; 328 2; 450 1; 
 453 2; 455 1; 465 1; 476 2; 

Name: M000519_A129006-101-xxx_NA_320211,75_PRED_MDN35_FAME_Alanine, N-acetyl-, DL- (1TMS)
Synon: MST N: Alanine, N-acetyl-, DL- (1TMS)
Synon: RI: 320211,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A129006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A129006-101-xxx_
Synon: MST SEL MASS: 159|188|130|146|116
Synon: METB: M000519_DL-_correct
Synon: METB N: (S)-2-(acetylamino)propanoic acid
Synon: METB N: 2-Acetamidopropionic acid
Synon: METB N: Ac-Ala-OH
Synon: METB N: Acetylalanine
Synon: METB N: Alanine, N-acetyl-
Synon: METB N: N-Acetylalanine
Synon: METB N: N-acetyl-L-alanine
Synon: METB N: N-acetyl-L-alpha-alanine
Synon: METB N: N-Acetyl-S-alanine
Synon: METB CAS: 1115-69-1
Synon: METB KEGG: C01879
Synon: METB InChI: InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)
Synon: METB InChIKey: KTHDTJVBEPMMGL-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino, N-acyl-)
Synon: METB: M000519_L-_preferred
Synon: METB N: (S)-2-(acetylamino)propanoic acid
Synon: METB N: 2-Acetamidopropionic acid
Synon: METB N: Ac-Ala-OH
Synon: METB N: Acetylalanine
Synon: METB N: Alanine, N-acetyl-
Synon: METB N: N-Acetylalanine
Synon: METB N: N-acetyl-L-alanine
Synon: METB N: N-acetyl-L-alpha-alanine
Synon: METB N: N-Acetyl-S-alanine
Synon: METB CAS: 97-69-8
Synon: METB KEGG: C01879
Synon: METB InChI: InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
Synon: METB InChIKey: KTHDTJVBEPMMGL-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino, N-acyl-)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/429ba0ba-1237-4131-a12f-9fd2aae190d8.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H17NO3Si
MW: 203,311
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 232
Num Peaks: 51
 70 47; 71 9; 72 30; 76 51; 77 36; 
 78 1; 79 2; 84 5; 86 728; 87 39; 
 88 7; 89 11; 90 1; 91 6; 94 2; 
 98 1; 99 4; 100 79; 101 87; 102 51; 
 103 53; 104 6; 105 3; 113 15; 114 11; 
 115 7; 116 384; 117 100; 118 364; 119 47; 
 120 14; 121 1; 128 74; 129 63; 130 44; 
 131 27; 132 6; 133 1; 142 20; 143 5; 
 144 180; 146 380; 159 1000; 160 134; 161 41; 
 162 4; 188 810; 189 102; 190 40; 191 3; 
 203 4; 

Name: M000603_A129007-101-xxx_NA_336924,19_PRED_MDN35_FAME_Nonan-1-ol, n- (1TMS)
Synon: MST N: Nonan-1-ol, n- (1TMS)
Synon: RI: 336924,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A129007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A129007-101-xxx_
Synon: MST SEL MASS: 201|216|103|89|129
Synon: METB: M000603_n-_rare
Synon: METB N: 1-Hydroxynonane
Synon: METB N: 1-Nonanol
Synon: METB N: n-nonanol
Synon: METB N: n-Nonyl alcohol
Synon: METB N: nonalol
Synon: METB N: nonan-1-ol
Synon: METB N: Nonan-1-ol
Synon: METB N: Nonan-1-ol, n-
Synon: METB N: nonyl alcohol
Synon: METB N: Nonylalkohol
Synon: METB N: octyl carbinol
Synon: METB N: Pelargonalkohol
Synon: METB N: pelargonic alcohol
Synon: METB CAS: 143-08-8
Synon: METB KEGG: C14696
Synon: METB InChI: InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
Synon: METB InChIKey: ZWRUINPWMLAQRD-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Mono, Primary)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/48e0b9b8-bece-4eea-b347-5c9d3e911bd2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H28OSi
MW: 216,436
CAS#: 18388-84-6
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 233
Num Peaks: 71
 70 164; 71 71; 72 26; 76 216; 77 141; 
 78 7; 79 12; 81 39; 82 10; 83 480; 
 84 85; 85 76; 86 13; 87 100; 88 19; 
 89 488; 90 71; 91 155; 92 12; 93 7; 
 95 19; 96 12; 97 104; 98 48; 99 102; 
 100 7; 101 331; 102 20; 103 615; 104 104; 
 105 42; 106 2; 109 4; 111 11; 113 50; 
 115 176; 116 20; 117 18; 118 3; 123 4; 
 125 18; 126 33; 127 14; 129 106; 130 12; 
 131 36; 132 4; 133 2; 141 5; 143 85; 
 144 10; 145 18; 146 2; 155 2; 157 13; 
 158 2; 159 5; 169 3; 171 5; 173 5; 
 185 18; 186 4; 199 11; 201 1000; 202 522; 
 203 212; 204 22; 205 2; 215 7; 216 8; 
 217 5; 

Name: M000399_A129008-101-xxx_NA_343648,91_PRED_MDN35_FAME_Tropinone (1MEOX)
Synon: MST N: Tropinone (1MEOX)
Synon: RI: 343648,91
Synon: RI MDN35 FAME: PRED
Synon: MST: A129008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A129008-101-xxx_
Synon: MST SEL MASS: 82|137|96|87|168
Synon: METB: M000399_NA_preferred
Synon: METB N: (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one
Synon: METB N: 1alphaH,5alphaH-tropan-3-one
Synon: METB N: 3-Tropanone
Synon: METB N: 3-tropinone
Synon: METB N: 8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE
Synon: METB N: 8-methyl-8-azabicyclo[3.2.1]octan-3-one
Synon: METB N: N-methyl-8-azabicyclo[3.2.1]octan-3-one
Synon: METB N: tropan-3-one
Synon: METB N: Tropanone, 3-
Synon: METB N: Tropinon
Synon: METB N: tropinone
Synon: METB N: Tropinone
Synon: METB CAS: 532-24-1
Synon: METB KEGG: C00783
Synon: METB InChI: InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+
Synon: METB InChIKey: QQXLDOJGLXJCSE-KNVOCYPGSA-N
Synon: METB CLASS: Alkaloid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8989ee06-ea4e-4205-98b5-e1e212cbd852.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H16N2O
MW: 168,237
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 234
Num Peaks: 46
 70 42; 72 3; 77 8; 78 6; 79 17; 
 80 69; 81 89; 82 1000; 83 99; 84 7; 
 87 168; 88 10; 89 2; 91 4; 92 8; 
 93 15; 94 102; 95 35; 96 158; 97 26; 
 98 4; 99 3; 104 1; 106 60; 107 19; 
 108 42; 109 17; 110 6; 111 6; 112 22; 
 118 2; 119 2; 120 13; 121 9; 122 21; 
 123 9; 125 2; 133 1; 135 4; 137 167; 
 138 20; 139 12; 140 6; 153 3; 168 59; 
 169 9; 

Name: M000000_A129011-101-xxx_NA_344197,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 344197,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A129011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A129011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a1712351-3eb0-47ff-9f9b-f01f96d14bf6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 235
Num Peaks: 418
 70 77; 71 65; 72 167; 76 35; 79 1; 
 82 4; 86 153; 87 17; 88 38; 89 1000; 
 90 85; 91 48; 93 1; 97 1; 98 95; 
 99 22; 100 106; 101 55; 102 34; 103 14; 
 104 6; 105 3; 107 0; 112 1; 114 8; 
 115 82; 116 68; 117 29; 118 1; 124 1; 
 128 44; 129 28; 130 20; 131 37; 132 6; 
 133 100; 134 10; 135 8; 138 0; 140 0; 
 142 9; 143 4; 144 10; 145 3; 146 3; 
 150 7; 153 12; 156 0; 157 1; 158 8; 
 159 3; 160 9; 161 4; 162 4; 163 59; 
 164 7; 165 5; 166 2; 172 44; 173 5; 
 174 13; 176 1; 178 0; 183 0; 186 1; 
 187 219; 188 38; 189 19; 190 5; 191 0; 
 196 0; 200 0; 202 1; 203 5; 204 14; 
 205 1; 206 0; 209 0; 214 1; 215 0; 
 216 3; 218 0; 219 0; 220 1; 222 0; 
 223 0; 230 58; 231 33; 232 22; 233 4; 
 234 2; 235 0; 236 2; 237 1; 238 0; 
 244 0; 246 3; 248 0; 250 0; 251 0; 
 254 0; 255 1; 256 1; 257 1; 258 0; 
 260 1; 262 198; 263 42; 264 18; 265 1; 
 266 0; 268 1; 269 2; 270 2; 271 0; 
 272 0; 277 40; 278 8; 279 4; 280 2; 
 282 1; 283 0; 284 1; 285 1; 286 0; 
 288 0; 289 0; 290 0; 291 0; 292 0; 
 293 0; 294 2; 295 4; 296 1; 297 0; 
 298 1; 299 0; 300 1; 304 0; 305 1; 
 307 1; 308 1; 309 1; 310 0; 311 0; 
 313 1; 314 0; 315 0; 316 0; 318 0; 
 319 0; 320 1; 321 1; 322 1; 323 1; 
 324 2; 325 1; 326 1; 327 0; 328 0; 
 329 0; 330 0; 331 0; 333 0; 334 0; 
 335 1; 336 0; 337 1; 338 1; 340 0; 
 341 0; 342 0; 343 0; 344 0; 345 1; 
 347 0; 348 1; 349 0; 350 1; 351 1; 
 352 1; 353 0; 354 1; 356 0; 357 0; 
 358 0; 359 0; 360 1; 361 1; 362 0; 
 363 1; 364 1; 365 1; 366 0; 367 0; 
 368 0; 369 0; 370 1; 371 1; 372 1; 
 373 1; 374 0; 375 0; 376 0; 377 0; 
 378 1; 379 0; 380 1; 381 1; 382 0; 
 383 0; 384 0; 387 0; 388 1; 389 0; 
 390 1; 391 1; 392 1; 393 1; 395 0; 
 396 0; 397 0; 398 0; 399 0; 400 0; 
 401 0; 402 1; 403 0; 404 0; 406 0; 
 407 1; 408 1; 409 1; 410 1; 411 1; 
 412 0; 413 0; 414 0; 415 1; 416 0; 
 417 1; 418 1; 419 1; 420 0; 421 0; 
 422 0; 423 0; 424 1; 425 1; 426 1; 
 427 0; 428 0; 429 2; 430 0; 431 1; 
 432 1; 433 1; 434 0; 435 0; 436 0; 
 437 0; 438 1; 439 0; 440 0; 442 0; 
 443 0; 444 0; 445 1; 446 0; 447 0; 
 448 1; 449 1; 451 0; 452 0; 453 0; 
 454 0; 455 1; 456 0; 457 1; 459 0; 
 460 0; 461 0; 462 0; 463 1; 464 0; 
 465 0; 466 0; 467 0; 468 0; 469 1; 
 470 0; 471 1; 472 1; 473 1; 474 1; 
 475 1; 476 0; 477 1; 478 1; 479 0; 
 480 1; 481 1; 482 0; 483 0; 485 0; 
 486 2; 487 1; 488 1; 489 1; 490 1; 
 491 1; 492 1; 493 1; 494 0; 495 0; 
 496 1; 497 0; 498 1; 499 0; 500 0; 
 501 0; 502 0; 503 0; 504 0; 505 0; 
 506 0; 507 1; 508 0; 509 1; 510 0; 
 511 0; 512 1; 513 1; 514 1; 515 0; 
 516 1; 517 0; 518 0; 519 0; 520 1; 
 521 1; 522 1; 523 0; 524 0; 525 0; 
 526 1; 527 0; 528 0; 529 1; 530 0; 
 531 1; 532 1; 533 1; 534 1; 535 1; 
 536 1; 537 1; 538 1; 539 0; 540 1; 
 541 1; 542 0; 543 0; 544 0; 545 1; 
 547 1; 548 0; 549 1; 550 0; 551 0; 
 552 0; 553 0; 555 1; 556 1; 557 0; 
 558 0; 559 0; 560 0; 561 0; 562 0; 
 563 0; 564 1; 565 1; 566 0; 567 0; 
 568 0; 569 0; 570 1; 571 0; 572 1; 
 573 0; 574 1; 575 0; 576 1; 577 1; 
 578 1; 579 0; 580 0; 581 0; 582 0; 
 583 1; 584 1; 585 1; 586 1; 587 0; 
 588 1; 589 1; 590 1; 591 0; 592 1; 
 593 0; 594 0; 595 1; 596 1; 597 0; 
 598 0; 599 0; 600 0; 

Name: M000000_A129012-101-xxx_NA_346345,66_PRED_MDN35_FAME_NA129012
Synon: MST N: NA129012
Synon: RI: 346345,66
Synon: RI MDN35 FAME: PRED
Synon: MST: A129012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A129012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6ebf9021-4534-4c3d-9581-24b11cc81bee.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 236
Num Peaks: 241
 70 324; 71 187; 72 99; 76 31; 77 13; 
 80 4; 81 31; 82 26; 83 23; 84 206; 
 85 110; 86 47; 87 107; 88 35; 89 1000; 
 90 90; 91 58; 94 2; 95 5; 96 21; 
 97 124; 98 714; 99 99; 100 126; 101 148; 
 102 82; 103 805; 104 65; 105 89; 107 7; 
 108 10; 111 268; 112 54; 113 24; 114 58; 
 115 22; 116 76; 118 1; 119 131; 120 8; 
 125 16; 126 34; 127 71; 128 346; 129 103; 
 130 24; 131 27; 132 3; 133 43; 134 1; 
 135 2; 137 0; 138 1; 139 6; 140 22; 
 141 9; 142 59; 143 17; 144 9; 145 3; 
 150 0; 153 7; 154 13; 155 59; 156 21; 
 157 30; 158 12; 159 2; 160 2; 161 0; 
 167 1; 169 23; 170 136; 171 31; 172 8; 
 173 18; 174 1; 180 0; 181 1; 182 0; 
 185 15; 186 16; 187 8; 188 2; 189 1; 
 190 0; 194 1; 197 0; 200 1; 201 363; 
 202 52; 203 13; 206 0; 207 0; 214 0; 
 217 63; 218 11; 219 1; 220 1; 221 0; 
 223 1; 228 1; 232 1; 233 1; 234 1; 
 236 1; 240 1; 244 1; 245 1; 255 1; 
 256 1; 257 0; 259 1; 262 1; 264 1; 
 265 2; 267 0; 269 1; 271 1; 272 1; 
 278 1; 280 1; 283 0; 285 2; 289 0; 
 290 0; 294 1; 295 0; 297 2; 302 1; 
 304 0; 306 1; 308 0; 310 1; 312 2; 
 313 1; 316 2; 318 0; 320 1; 328 2; 
 329 1; 335 0; 338 2; 341 0; 344 1; 
 345 0; 346 1; 347 1; 349 1; 351 1; 
 352 0; 354 1; 356 1; 359 1; 364 1; 
 366 3; 369 0; 371 2; 375 1; 379 1; 
 380 0; 384 1; 388 0; 397 1; 398 1; 
 399 0; 401 1; 403 2; 404 1; 408 0; 
 411 1; 415 0; 416 2; 417 1; 418 2; 
 419 1; 420 2; 421 0; 428 0; 435 1; 
 437 0; 440 1; 444 1; 448 1; 452 4; 
 453 1; 457 0; 462 0; 463 0; 471 1; 
 473 1; 474 0; 475 1; 476 1; 480 3; 
 485 0; 488 1; 490 2; 492 1; 494 0; 
 498 2; 502 2; 504 1; 506 1; 507 1; 
 511 1; 515 1; 517 1; 518 1; 522 1; 
 527 1; 530 1; 533 0; 535 0; 536 0; 
 539 0; 541 1; 546 1; 550 1; 551 2; 
 553 1; 559 2; 565 0; 567 1; 569 1; 
 570 3; 574 3; 576 3; 577 1; 583 0; 
 585 0; 586 4; 587 0; 588 0; 590 0; 
 594 1; 595 1; 596 0; 597 1; 599 1; 
 600 0; 

Name: M000000_A129014-101-xxx_NA_338053,69_PRED_MDN35_FAME_Homoserine-lactone_1TMS
Synon: MST N: Homoserine-lactone_1TMS
Synon: RI: 338053,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A129014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A129014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6b52fc4f-6710-4480-bd06-9af2384533e6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 237
Num Peaks: 86
 70 104; 76 21; 77 13; 78 2; 79 4; 
 80 2; 82 51; 84 85; 85 65; 86 187; 
 87 33; 88 16; 89 22; 90 5; 91 3; 
 92 1; 93 1; 94 1; 95 1; 96 21; 
 98 128; 100 573; 101 110; 102 102; 103 17; 
 104 5; 105 2; 106 1; 107 1; 108 1; 
 110 8; 112 26; 115 819; 116 126; 117 48; 
 118 10; 119 3; 121 2; 122 1; 123 2; 
 124 1; 126 5; 129 1000; 131 217; 132 89; 
 133 6; 134 1; 135 2; 136 2; 137 1; 
 138 2; 139 1; 140 1; 142 4; 144 48; 
 145 18; 146 7; 150 1; 151 1; 152 1; 
 153 1; 154 1; 156 4; 158 394; 159 51; 
 160 21; 161 2; 162 1; 165 2; 166 1; 
 167 1; 169 1; 170 1; 171 1; 173 10; 
 174 4; 175 2; 176 1; 178 1; 181 1; 
 182 1; 201 1; 202 1; 218 1; 219 1; 
 259 1; 

Name: M000897_A130001-101-xxx_NA_334790,31_PRED_MDN35_FAME_Glycine, N-acetyl- (1TMS)
Synon: MST N: Glycine, N-acetyl- (1TMS)
Synon: RI: 334790,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A130001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A130001-101-xxx_
Synon: MST SEL MASS: 174|104|132|145|130
Synon: METB: M000897_DL-_correct
Synon: METB N: Acetamidoacetic acid
Synon: METB N: Aceturic acid
Synon: METB N: Acetylaminoacetic acid
Synon: METB N: Acetylamino-acetic acid
Synon: METB N: Acetylglycine
Synon: METB N: Ac-Gly-OH
Synon: METB N: Ethanoylaminoethanoic acid
Synon: METB N: Glycine, N-acetyl-
Synon: METB N: N-acetylglycine
Synon: METB N: N-Acetylglycine
Synon: METB InChI: InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
Synon: METB InChIKey: OKJIRPAQVSHGFK-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bd926728-5291-46c7-ab74-22b966debde7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C7H15NO3Si
MW: 189,285
CAS#: 25436-19-5
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 241
Num Peaks: 14
 72 269; 76 107; 88 104; 101 91; 102 130; 
 104 756; 117 101; 130 1000; 131 107; 132 536; 
 145 821; 146 114; 174 831; 175 97; 

Name: M000000_A130002-101-xxx_NA_333733,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 333733,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A130002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A130002-101-xxx_
Synon: MST SEL MASS: 170|142|96|185
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/68730d42-4b96-4f24-b0fc-ee00f8c114fa.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 242
Num Peaks: 346
 70 18; 71 23; 72 72; 76 33; 77 50; 
 78 40; 79 76; 80 23; 81 14; 82 4; 
 86 35; 87 29; 88 33; 89 94; 90 10; 
 92 6; 93 86; 95 26; 96 1000; 97 65; 
 98 140; 101 92; 103 382; 104 4; 107 47; 
 108 31; 109 13; 110 10; 111 77; 112 13; 
 113 4; 114 12; 115 35; 116 108; 117 375; 
 118 42; 119 10; 123 26; 124 15; 125 18; 
 126 8; 127 41; 128 68; 129 59; 131 61; 
 132 20; 133 115; 134 26; 140 4; 141 4; 
 142 218; 144 11; 150 4; 152 10; 154 10; 
 155 16; 156 54; 157 46; 159 18; 163 12; 
 166 5; 167 10; 168 4; 169 22; 170 286; 
 171 17; 172 5; 175 30; 177 11; 178 10; 
 181 96; 182 33; 185 184; 186 15; 187 15; 
 188 63; 191 6; 192 5; 195 4; 196 10; 
 197 6; 201 50; 203 56; 204 33; 205 258; 
 206 55; 211 5; 214 8; 217 17; 218 100; 
 219 22; 220 10; 222 11; 223 11; 226 8; 
 229 9; 230 6; 234 4; 235 5; 236 9; 
 237 4; 238 8; 239 9; 240 12; 241 9; 
 242 10; 243 10; 244 11; 245 18; 247 6; 
 248 6; 249 11; 250 12; 251 15; 252 5; 
 254 4; 255 13; 256 13; 257 8; 258 13; 
 259 6; 260 4; 265 6; 267 9; 268 10; 
 269 14; 270 14; 271 90; 272 29; 273 12; 
 274 5; 275 5; 276 11; 277 8; 279 4; 
 281 8; 282 9; 284 5; 285 15; 286 6; 
 287 4; 289 6; 291 8; 292 11; 293 11; 
 294 4; 296 8; 297 9; 298 14; 305 5; 
 307 5; 308 5; 309 4; 312 4; 314 5; 
 318 4; 319 10; 320 4; 321 4; 322 12; 
 323 4; 326 11; 327 10; 328 10; 329 15; 
 330 11; 331 6; 333 9; 334 10; 335 9; 
 336 10; 338 5; 339 4; 340 11; 341 13; 
 343 9; 346 4; 347 5; 348 8; 349 5; 
 350 6; 351 5; 352 8; 353 5; 355 5; 
 356 9; 357 10; 358 13; 359 12; 360 9; 
 362 8; 363 5; 364 9; 365 9; 366 4; 
 367 8; 368 6; 369 8; 370 6; 371 16; 
 372 6; 373 25; 374 15; 375 9; 376 13; 
 377 6; 378 12; 379 9; 380 14; 381 8; 
 382 9; 383 11; 384 12; 385 14; 386 15; 
 387 18; 388 17; 389 14; 390 11; 391 12; 
 392 9; 393 12; 394 12; 395 5; 396 14; 
 397 10; 398 8; 399 10; 400 9; 401 8; 
 402 5; 403 8; 404 5; 407 14; 408 5; 
 409 4; 411 10; 412 10; 413 5; 414 4; 
 415 8; 416 10; 417 4; 419 4; 420 4; 
 421 10; 422 12; 423 8; 425 5; 426 6; 
 427 13; 430 10; 431 11; 432 10; 433 11; 
 434 8; 436 6; 437 9; 440 10; 442 9; 
 443 8; 445 4; 446 8; 447 6; 448 5; 
 449 6; 450 9; 451 4; 452 5; 454 5; 
 455 9; 456 4; 458 5; 459 4; 460 8; 
 461 14; 462 8; 463 6; 464 9; 465 11; 
 467 5; 468 5; 469 9; 471 8; 472 9; 
 473 5; 474 8; 475 6; 476 6; 477 6; 
 478 5; 480 9; 481 10; 482 8; 484 5; 
 485 13; 486 9; 487 6; 488 12; 489 12; 
 490 12; 495 4; 496 10; 497 4; 498 4; 
 499 8; 500 10; 501 12; 503 5; 505 10; 
 506 9; 509 8; 512 6; 513 9; 514 4; 
 519 10; 520 8; 522 8; 523 5; 524 4; 
 525 5; 527 8; 528 4; 529 5; 532 10; 
 533 9; 534 10; 535 5; 536 4; 537 6; 
 538 5; 539 8; 540 4; 541 5; 543 5; 
 545 4; 549 4; 550 6; 555 4; 556 4; 
 558 10; 561 6; 564 5; 567 8; 569 4; 
 590 4; 

Name: M000000_A130003-101-xxx_NA_337781,84_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 337781,84
Synon: RI MDN35 FAME: PRED
Synon: MST: A130003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A130003-101-xxx_
Synon: MST SEL MASS: 341|429|325|147|207
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bcc26e3c-e565-403b-b405-df532cc52023.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 243
Num Peaks: 90
 70 71; 71 366; 78 273; 85 172; 89 21; 
 101 29; 103 65; 104 21; 111 35; 112 24; 
 113 39; 126 36; 129 71; 140 18; 143 17; 
 144 54; 145 68; 154 27; 155 15; 163 26; 
 169 24; 173 45; 176 27; 194 21; 196 14; 
 202 14; 207 50; 208 32; 215 15; 233 17; 
 237 20; 249 17; 251 38; 252 15; 268 24; 
 272 14; 275 9; 279 15; 281 29; 290 20; 
 293 14; 300 33; 306 8; 311 21; 313 9; 
 323 11; 325 275; 326 86; 327 71; 329 21; 
 331 20; 333 12; 341 1000; 342 316; 343 198; 
 344 36; 358 14; 362 15; 384 12; 390 15; 
 397 11; 398 11; 399 14; 400 8; 404 9; 
 408 14; 410 17; 413 11; 416 15; 429 387; 
 430 156; 431 92; 432 39; 434 9; 439 12; 
 446 8; 449 24; 475 9; 481 12; 489 18; 
 499 9; 500 11; 504 9; 512 11; 536 9; 
 546 11; 577 14; 588 14; 591 23; 593 11; 

Name: M000533_A130004-101-xxx_NA_342778,75_PRED_MDN35_FAME_Tridecane, n-
Synon: MST N: Tridecane, n-
Synon: RI: 342778,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A130004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A130004-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|184
Synon: METB: M000533_n-_preferred
Synon: METB N: CH3-[CH2]11-CH3
Synon: METB N: n-tridecane
Synon: METB N: n-Tridecane
Synon: METB N: tridecane
Synon: METB N: Tridecane
Synon: METB N: Tridecane, n-
Synon: METB N: Tridekan
Synon: METB CAS: 629-50-5
Synon: METB KEGG: C13834
Synon: METB InChI: InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3
Synon: METB InChIKey: IIYFAKIEWZDVMP-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8dffbd83-d1f0-4dc8-a11c-346111bc3b9a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H28
MW: 184,362
CAS#: 629-50-5
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 244
Num Peaks: 27
 70 223; 71 1000; 72 50; 77 2; 79 5; 
 81 2; 82 25; 83 71; 84 106; 85 518; 
 86 32; 96 4; 97 35; 98 82; 99 108; 
 100 4; 111 5; 112 53; 113 55; 126 30; 
 127 35; 140 9; 141 18; 154 2; 155 7; 
 184 32; 185 2; 

Name: M000898_A130005-101-xxx_NA_351807,34_PRED_MDN35_FAME_Oxamide (3TMS)
Synon: MST N: Oxamide (3TMS)
Synon: RI: 351807,34
Synon: RI MDN35 FAME: PRED
Synon: MST: A130005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A130005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000898_NA_correct
Synon: METB N: 1-carbamoylformimidic acid
Synon: METB N: diaminoglyoxal
Synon: METB N: ethanediamide
Synon: METB N: oxalamide
Synon: METB N: oxalic acid diamide
Synon: METB N: oxamide
Synon: METB N: Oxamide
Synon: METB N: oxamimidic acid
Synon: METB CAS: 471-46-5
Synon: METB InChI: InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)
Synon: METB InChIKey: YIKSCQDJHCMVMK-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/66332ee8-39b4-42ca-a602-1b83ef97ddca.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H28N2O2Si3
MW: 304,609
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 245
Num Peaks: 85
 70 383; 71 77; 72 553; 76 38; 77 37; 
 84 320; 85 74; 86 113; 87 12; 88 2; 
 89 281; 90 23; 91 14; 92 0; 98 15; 
 99 20; 100 1000; 101 130; 102 85; 103 16; 
 104 2; 105 5; 113 1; 114 3; 115 23; 
 116 99; 117 39; 118 6; 119 0; 120 0; 
 121 0; 127 2; 128 1; 129 0; 130 22; 
 131 100; 132 49; 133 57; 134 3; 135 0; 
 137 0; 142 0; 144 1; 146 6; 157 53; 
 158 44; 159 3; 160 4; 163 39; 164 2; 
 172 1; 173 2; 174 98; 175 15; 176 2; 
 188 294; 189 164; 190 46; 191 6; 201 1; 
 211 0; 220 2; 231 3; 242 0; 246 0; 
 247 192; 248 35; 249 11; 262 6; 271 0; 
 272 1; 283 0; 286 0; 289 21; 290 0; 
 314 0; 382 0; 384 0; 445 0; 466 1; 
 468 0; 497 0; 514 1; 520 1; 551 1; 

Name: M000899_A130006-101-xxx_NA_384931,66_TRUE_MDN35_FAME_Phenylacetic acid (1TMS)
Synon: MST N: Phenylacetic acid (1TMS)
Synon: RI: 384931,66
Synon: RI MDN35 FAME: TRUE
Synon: MST: A130006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A130006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000899_NA_correct
Synon: METB N: 2-PHENYLACETIC ACID
Synon: METB N: 2-phenylethanoic acid
Synon: METB N: alpha-toluic acid
Synon: METB N: benzeneacetic acid
Synon: METB N: Benzylformic acid
Synon: METB N: PA
Synon: METB N: phenylacetic acid
Synon: METB N: Phenylacetic acid
Synon: METB KEGG: C07086
Synon: METB InChI: InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
Synon: METB InChIKey: WLJVXDMOQOGPHL-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7a70799f-8e53-4413-9f39-c5deb000c4b1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H16O2Si
MW: 208,329
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 246
Num Peaks: 95
 70 25; 71 21; 72 82; 76 171; 77 144; 
 78 26; 79 32; 80 2; 81 9; 82 11; 
 83 7; 84 7; 85 15; 86 10; 87 19; 
 88 8; 89 392; 90 375; 91 1000; 92 78; 
 93 12; 94 6; 95 6; 97 27; 98 0; 
 99 5; 100 8; 101 10; 102 7; 103 15; 
 104 11; 105 24; 106 5; 107 9; 108 2; 
 109 6; 110 2; 111 2; 112 3; 113 3; 
 115 4; 116 12; 117 125; 118 137; 119 27; 
 120 5; 121 37; 122 8; 123 6; 127 5; 
 129 4; 130 2; 131 14; 132 5; 133 16; 
 134 6; 135 24; 136 6; 137 187; 138 25; 
 139 9; 140 3; 143 6; 145 5; 146 1; 
 150 9; 151 4; 152 4; 153 3; 155 3; 
 161 2; 163 3; 164 576; 165 197; 166 44; 
 167 8; 168 2; 169 5; 174 5; 176 2; 
 177 6; 178 2; 179 2; 180 2; 181 3; 
 192 4; 193 401; 194 72; 195 19; 196 4; 
 207 3; 208 31; 209 6; 210 4; 211 2; 

Name: M000900_A130007-101-xxx_NA_350173,31_PRED_MDN35_FAME_Diisopropanolamine (2TMS)
Synon: MST N: Diisopropanolamine (2TMS)
Synon: RI: 350173,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A130007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A130007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000900_NA_correct
Synon: METB N: 1,1&#8242;-Iminodi-2-propanol
Synon: METB N: Bis(2-hydroxypropyl)amin
Synon: METB N: Bis(2-hydroxypropyl)amine
Synon: METB N: Diisopropanolamine
Synon: METB CAS: 110-97-4
Synon: METB InChI: InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3
Synon: METB InChIKey: LVTYICIALWPMFW-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/45e4ad00-6abd-4e54-bebe-d82d8fdc43a3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H31NO2Si2
MW: 277,551
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 247
Num Peaks: 81
 70 1000; 71 76; 72 83; 76 59; 77 40; 
 78 0; 79 8; 80 4; 81 17; 82 12; 
 83 0; 85 8; 86 51; 87 64; 88 43; 
 89 11; 90 4; 91 4; 92 0; 93 0; 
 94 1; 96 12; 97 0; 98 154; 99 21; 
 100 44; 101 72; 102 37; 103 36; 104 6; 
 105 3; 110 0; 112 4; 113 2; 114 40; 
 115 68; 116 33; 117 173; 118 20; 119 11; 
 120 0; 124 0; 128 15; 129 22; 130 56; 
 131 34; 132 7; 133 22; 134 2; 135 2; 
 141 0; 142 8; 143 3; 144 810; 145 103; 
 146 36; 150 0; 151 1; 152 1; 154 0; 
 155 4; 156 9; 157 1; 158 6; 159 2; 
 160 739; 161 99; 162 31; 163 1; 170 6; 
 171 0; 172 157; 173 22; 174 2; 186 2; 
 187 12; 188 2; 189 0; 246 1; 262 6; 
 263 1; 

Name: M001227_A130012-101-xxx_NA_347010,22_PRED_MDN35_FAME_Glycinamide (2TMS) BP1
Synon: MST N: Glycinamide (2TMS) BP1
Synon: RI: 347010,22
Synon: RI MDN35 FAME: PRED
Synon: MST: A130012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A130012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001227_NA_correct
Synon: METB N: 2-aminoacetamide
Synon: METB N: 2-Aminoacetamide
Synon: METB N: AMINOMETHYLAMIDE
Synon: METB N: Glycinamid
Synon: METB N: glycinamide
Synon: METB N: Glycinamide
Synon: METB N: glycine amide
Synon: METB InChI: InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)
Synon: METB InChIKey: BEBCJVAWIBVWNZ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/de96e5d0-40dd-4867-9266-af866b073290.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 251
Num Peaks: 306
 70 29; 71 33; 72 59; 76 12; 77 7; 
 79 27; 80 1; 81 0; 83 9; 84 97; 
 85 26; 86 63; 87 17; 88 76; 89 15; 
 90 3; 91 0; 93 1; 94 3; 95 0; 
 97 1; 99 3; 100 41; 101 25; 102 1000; 
 103 118; 104 40; 105 2; 106 1; 109 0; 
 113 18; 114 2; 115 10; 116 8; 117 4; 
 121 1; 122 0; 123 1; 124 1; 126 2; 
 127 4; 128 1; 129 22; 130 6; 131 19; 
 132 2; 133 22; 134 1; 137 0; 141 0; 
 142 1; 144 2; 145 0; 146 3; 152 0; 
 153 1; 154 0; 157 1; 158 1; 160 0; 
 161 0; 164 0; 166 1; 167 1; 169 1; 
 170 1; 171 3; 172 0; 174 1; 175 27; 
 176 30; 177 3; 178 1; 182 0; 183 3; 
 184 1; 185 1; 187 2; 188 2; 189 2; 
 190 1; 191 3; 194 1; 197 0; 199 1; 
 200 0; 201 0; 202 0; 203 47; 204 8; 
 205 0; 210 0; 211 0; 213 1; 216 1; 
 217 6; 218 0; 219 0; 225 1; 227 1; 
 230 0; 232 2; 233 1; 235 0; 238 1; 
 239 1; 240 0; 241 0; 242 0; 243 3; 
 245 1; 246 0; 247 7; 248 1; 252 0; 
 255 0; 258 2; 259 1; 263 0; 266 1; 
 268 0; 271 1; 272 1; 274 0; 275 1; 
 277 1; 278 0; 279 2; 281 0; 285 1; 
 287 1; 294 2; 296 0; 297 0; 299 0; 
 300 1; 302 0; 303 1; 304 1; 306 0; 
 308 0; 312 1; 313 0; 315 0; 317 1; 
 318 0; 319 0; 320 2; 323 0; 332 1; 
 333 0; 334 0; 335 1; 337 0; 338 1; 
 347 0; 352 1; 353 1; 354 0; 356 1; 
 357 0; 362 0; 364 2; 366 1; 367 1; 
 369 1; 370 1; 371 0; 372 1; 373 1; 
 376 1; 378 0; 379 1; 380 0; 381 1; 
 382 0; 383 1; 384 1; 385 1; 387 3; 
 388 2; 389 1; 390 2; 391 0; 392 1; 
 394 0; 397 0; 399 0; 400 2; 403 0; 
 404 0; 406 1; 407 1; 409 1; 411 0; 
 413 0; 414 0; 415 1; 418 0; 421 2; 
 422 1; 423 0; 425 0; 426 0; 427 0; 
 430 0; 431 0; 434 1; 439 1; 440 0; 
 442 1; 443 1; 444 0; 447 1; 449 1; 
 452 1; 455 1; 457 1; 458 0; 460 1; 
 461 0; 463 2; 464 1; 465 0; 469 1; 
 470 0; 475 0; 476 1; 478 0; 479 0; 
 482 1; 483 1; 484 1; 485 0; 487 1; 
 490 1; 491 0; 494 0; 495 1; 496 0; 
 497 0; 498 0; 499 1; 501 0; 503 0; 
 504 1; 508 1; 510 0; 512 1; 513 2; 
 514 0; 517 1; 518 1; 520 1; 521 1; 
 523 1; 524 0; 527 1; 528 1; 530 1; 
 531 1; 532 2; 533 1; 535 2; 536 1; 
 537 1; 538 1; 540 0; 541 1; 542 0; 
 543 1; 544 1; 546 1; 549 0; 551 0; 
 552 1; 553 0; 556 1; 557 1; 559 0; 
 560 1; 561 1; 562 2; 567 1; 569 2; 
 570 0; 571 0; 572 0; 573 0; 575 2; 
 576 0; 581 1; 583 1; 584 1; 585 0; 
 586 2; 587 1; 589 0; 590 1; 591 1; 
 592 0; 593 0; 595 1; 597 0; 599 0; 
 600 0; 

Name: M000000_A131001-101-xxx_NA_335362,44_PRED_MDN35_FAME_similar to Diethanolamine (2TMS)
Synon: MST N: similar to Diethanolamine (2TMS)
Synon: RI: 335362,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A131001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A131001-101-xxx_
Synon: MST SEL MASS: 146|110|144|86
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/097b1490-b754-43ed-bfa9-509d97e339b9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 252
Num Peaks: 344
 70 64; 71 231; 72 47; 76 69; 77 121; 
 79 184; 80 45; 82 22; 83 12; 84 49; 
 85 63; 86 48; 87 37; 88 27; 89 13; 
 90 45; 94 22; 95 9; 100 132; 101 16; 
 102 47; 103 91; 105 27; 109 7; 110 21; 
 112 5; 114 10; 115 94; 117 45; 118 20; 
 121 20; 123 30; 126 4; 127 54; 130 1000; 
 131 61; 132 45; 133 37; 134 7; 136 47; 
 137 34; 138 9; 139 61; 142 27; 143 6; 
 144 258; 145 31; 146 806; 150 6; 151 23; 
 153 21; 154 14; 155 26; 157 16; 159 50; 
 160 25; 162 24; 163 27; 164 11; 165 15; 
 167 12; 168 19; 169 36; 170 15; 172 33; 
 174 18; 175 43; 176 29; 177 77; 178 4; 
 179 12; 180 7; 182 29; 183 61; 185 88; 
 186 36; 188 36; 189 5; 190 39; 191 53; 
 192 20; 193 14; 194 4; 195 35; 196 42; 
 197 22; 200 15; 202 36; 204 43; 205 17; 
 208 14; 209 14; 210 20; 215 6; 216 23; 
 217 4; 219 37; 221 21; 222 12; 223 13; 
 224 15; 225 11; 229 19; 231 10; 232 25; 
 233 24; 235 36; 236 31; 237 17; 238 37; 
 239 9; 241 5; 242 24; 243 22; 245 8; 
 248 10; 249 13; 250 16; 251 20; 252 6; 
 253 6; 254 13; 256 13; 258 11; 260 5; 
 262 9; 263 8; 264 10; 265 28; 267 13; 
 268 18; 271 25; 272 11; 273 8; 274 9; 
 276 7; 277 4; 278 27; 279 36; 280 25; 
 281 17; 283 5; 285 33; 288 34; 290 16; 
 292 50; 293 7; 294 11; 295 43; 296 34; 
 297 31; 299 35; 301 33; 303 12; 304 21; 
 305 12; 306 24; 307 8; 308 4; 310 4; 
 311 28; 312 8; 314 43; 315 23; 316 37; 
 317 13; 320 11; 322 44; 323 9; 325 44; 
 326 20; 328 24; 330 26; 331 18; 332 34; 
 333 17; 334 14; 336 10; 337 10; 338 5; 
 341 47; 342 19; 343 45; 344 10; 345 11; 
 346 13; 348 36; 349 42; 350 31; 351 11; 
 352 25; 353 10; 355 24; 356 23; 357 4; 
 358 8; 359 30; 360 17; 362 13; 363 25; 
 364 13; 366 11; 367 42; 368 21; 369 32; 
 370 43; 371 8; 372 26; 373 10; 374 4; 
 375 25; 377 19; 381 21; 383 7; 384 14; 
 386 40; 387 32; 388 36; 389 7; 391 29; 
 393 6; 394 20; 395 30; 397 39; 398 33; 
 399 33; 400 24; 404 19; 405 6; 407 20; 
 408 11; 409 8; 412 14; 414 10; 417 4; 
 418 29; 419 13; 420 12; 421 5; 422 30; 
 424 10; 427 17; 428 13; 431 52; 432 14; 
 433 7; 434 9; 436 23; 437 9; 441 6; 
 442 17; 443 18; 444 46; 445 41; 446 41; 
 448 4; 450 30; 453 17; 454 25; 456 25; 
 457 22; 458 5; 459 11; 460 16; 461 34; 
 464 50; 465 19; 468 19; 469 17; 470 20; 
 472 27; 473 10; 474 34; 475 22; 477 31; 
 481 25; 482 10; 484 5; 485 32; 486 14; 
 488 15; 491 33; 492 12; 493 18; 496 6; 
 497 9; 499 21; 500 14; 501 16; 502 24; 
 503 18; 504 48; 505 16; 506 37; 507 11; 
 509 7; 510 11; 511 45; 513 19; 514 12; 
 516 26; 519 26; 520 29; 523 13; 524 25; 
 526 17; 527 40; 528 21; 529 34; 530 12; 
 531 25; 534 30; 536 19; 537 41; 538 13; 
 540 20; 542 14; 545 7; 547 11; 549 20; 
 550 26; 554 9; 555 12; 556 16; 558 23; 
 559 18; 560 5; 562 35; 565 15; 566 9; 
 569 4; 570 12; 572 7; 573 8; 574 8; 
 576 7; 581 9; 582 10; 583 7; 590 8; 
 591 6; 596 11; 597 4; 599 4; 

Name: M000000_A131002-101-xxx_NA_339251,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 339251,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A131002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A131002-101-xxx_
Synon: MST SEL MASS: 184|99|156|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/22980896-3fc5-4ad1-ab41-18262ef48553.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 253
Num Peaks: 61
 70 39; 71 44; 72 59; 76 33; 77 29; 
 78 6; 82 11; 83 11; 84 17; 85 49; 
 86 72; 87 41; 88 22; 89 7; 92 8; 
 98 5; 99 346; 100 71; 101 23; 102 25; 
 111 6; 112 7; 113 15; 114 20; 115 7; 
 116 45; 117 181; 118 17; 119 4; 126 13; 
 127 100; 128 50; 129 17; 130 124; 131 39; 
 132 33; 133 12; 141 4; 142 52; 143 12; 
 144 11; 146 38; 150 4; 154 8; 155 7; 
 156 138; 157 14; 158 84; 159 13; 166 11; 
 169 6; 171 4; 183 18; 184 1000; 185 124; 
 186 44; 199 22; 218 9; 219 43; 220 11; 
 248 4; 

Name: M000870_A131003-101-xxx_NA_343098,84_PRED_MDN35_FAME_similar to Cyclohexasiloxane, dodecamethyl
Synon: MST N: similar to Cyclohexasiloxane, dodecamethyl
Synon: RI: 343098,84
Synon: RI MDN35 FAME: PRED
Synon: MST: A131003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A131003-101-xxx_
Synon: MST SEL MASS: 341|429|325|147|207
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/218beed7-72c9-4983-aa65-333b8b5024c1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 254
Num Peaks: 17
 207 46; 267 23; 311 24; 312 10; 325 247; 
 326 82; 327 42; 328 13; 341 1000; 342 305; 
 343 210; 344 45; 345 15; 429 391; 430 161; 
 431 105; 432 36; 

Name: M000442_A131004-101-xxx_NA_326540,84_PRED_MDN35_FAME_Caproic acid, 2-oxo- (1MEOX) (1TMS)
Synon: MST N: Caproic acid, 2-oxo- (1MEOX) (1TMS)
Synon: RI: 326540,84
Synon: RI MDN35 FAME: PRED
Synon: MST: A131004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A131004-101-xxx_
Synon: MST SEL MASS: 189|200|216|99|89
Synon: METB: M000442_no_preferred
Synon: METB N: 2-Ketocaproic acid sodium salt
Synon: METB N: 2-ketohexanoic acid
Synon: METB N: alpha-Ketovaleric acid
Synon: METB N: Caproic acid, 2-oxo-
Synon: METB InChI: InChI=1S/C6H10O3.Na/c1-2-3-4-5(7)6(8)9;/h2-4H2,1H3,(H,8,9);
Synon: METB InChIKey: JRMIJPRTBSEUPP-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f089e049-4a96-4a12-9153-2f598700b90b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H21NO3Si
MW: 231,364
CAS#: 55494-01-4
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 255
Num Peaks: 61
 86 21; 88 9; 89 1000; 90 85; 91 42; 
 92 2; 93 1; 95 1; 96 1; 97 3; 
 98 16; 99 529; 100 54; 101 6; 102 2; 
 103 29; 104 3; 105 2; 109 1; 110 36; 
 111 3; 112 21; 113 16; 114 180; 115 85; 
 116 42; 117 18; 118 7; 119 1; 124 1; 
 126 2; 128 15; 129 4; 130 7; 131 2; 
 133 1; 140 4; 142 3; 143 11; 144 7; 
 146 1; 156 15; 157 2; 158 65; 159 10; 
 160 4; 172 4; 173 1; 174 5; 175 1; 
 184 2; 189 259; 190 35; 191 12; 192 1; 
 200 62; 201 9; 202 4; 203 1; 216 12; 
 217 1; 

Name: M000439_A131006-101-xxx_NA_359008,03_TRUE_MDN35_FAME_Pyridine, 2,3-dihydroxy- (2TMS)
Synon: MST N: Pyridine, 2,3-dihydroxy- (2TMS)
Synon: RI: 359008,03
Synon: RI MDN35 FAME: TRUE
Synon: MST: A131006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A131006-101-xxx_
Synon: MST SEL MASS: 240|255|152|166|92
Synon: METB: M000439_NA_preferred
Synon: METB N: 2,3-Dihydroxypyridine
Synon: METB N: 2,3-Dihydroxy-pyridine
Synon: METB N: 3-Hydroxy-1,2-dimethyl-4(1H)-pyridone
Synon: METB N: 3-Hydroxy-1H-pyridin-2-one
Synon: METB N: Pyridine, 2,3-dihydroxy-
Synon: METB N: pyridine-2,3-diol
Synon: METB CAS: 16867-04-2
Synon: METB InChI: InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)
Synon: METB InChIKey: GGOZGYRTNQBSSA-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a5d2e09a-717e-4872-8121-e4959dcff3ba.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H21NO2Si2
MW: 255,461
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 256
Num Peaks: 195
 70 36; 71 25; 72 55; 76 15; 77 23; 
 78 28; 79 23; 80 26; 81 18; 82 11; 
 83 20; 84 36; 85 18; 86 12; 87 21; 
 88 4; 89 12; 90 4; 91 10; 92 173; 
 93 35; 94 24; 95 10; 96 18; 97 13; 
 98 10; 99 9; 100 12; 101 8; 102 6; 
 103 37; 104 12; 105 22; 106 40; 107 12; 
 108 68; 109 27; 110 12; 111 8; 112 5; 
 113 10; 114 2; 115 37; 116 7; 117 17; 
 118 4; 119 18; 120 7; 121 4; 122 27; 
 123 7; 124 13; 125 8; 126 6; 127 7; 
 128 6; 129 4; 130 2; 131 48; 132 11; 
 133 95; 134 17; 135 17; 136 24; 137 74; 
 138 39; 139 9; 140 3; 141 2; 142 2; 
 143 8; 144 5; 145 2; 146 2; 150 141; 
 151 25; 152 248; 153 33; 154 29; 155 6; 
 156 3; 157 7; 158 8; 159 2; 160 1; 
 161 1; 162 3; 163 1; 164 11; 165 19; 
 166 237; 167 98; 168 99; 169 19; 170 6; 
 171 1; 172 1; 173 1; 174 2; 175 1; 
 176 1; 177 0; 178 2; 179 2; 180 19; 
 181 11; 182 37; 183 9; 184 8; 185 1; 
 186 1; 187 0; 188 0; 189 0; 190 0; 
 191 0; 192 1; 193 1; 194 2; 195 2; 
 196 18; 197 8; 198 4; 199 1; 200 1; 
 201 0; 202 0; 203 0; 204 1; 205 0; 
 206 2; 207 1; 208 3; 209 3; 210 16; 
 211 7; 212 8; 213 3; 214 1; 215 1; 
 216 0; 217 0; 218 0; 219 0; 220 0; 
 221 0; 222 3; 223 1; 224 30; 225 10; 
 226 4; 227 1; 228 0; 229 0; 230 0; 
 231 0; 232 0; 233 0; 234 0; 235 0; 
 236 1; 237 1; 238 28; 239 12; 240 1000; 
 241 232; 242 100; 243 15; 244 3; 245 1; 
 246 1; 247 1; 248 1; 249 1; 250 0; 
 251 0; 252 1; 253 0; 254 35; 255 78; 
 256 20; 257 7; 258 1; 259 0; 260 0; 
 261 0; 271 0; 272 0; 273 0; 274 0; 
 275 0; 288 0; 289 0; 305 0; 554 0; 

Name: M000414_A131007-101-xxx_NA_334293,72_PRED_MDN35_FAME_Threonine, O-methyl-, L- (2TMS)
Synon: MST N: Threonine, O-methyl-, L- (2TMS)
Synon: RI: 334293,72
Synon: RI MDN35 FAME: PRED
Synon: MST: A131007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A131007-101-xxx_
Synon: MST SEL MASS: 160|218|262|219|100
Synon: METB: M000414_D-_rare
Synon: METB N: L-O-methyl-threonine
Synon: METB N: L-Threonine methyl ether
Synon: METB N: O-Methyl-L-threonine
Synon: METB N: Threonine, O-methyl-
Synon: METB InChI: InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4+/m0/s1
Synon: METB InChIKey: FYCWLJLGIAUCCL-IUYQGCFVSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000414_DL-_correct
Synon: METB N: L-O-methyl-threonine
Synon: METB N: L-Threonine methyl ether
Synon: METB N: O-Methyl-L-threonine
Synon: METB N: Threonine, O-methyl-
Synon: METB InChI: InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
Synon: METB InChIKey: FYCWLJLGIAUCCL-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000414_L-_preferred
Synon: METB N: L-O-methyl-threonine
Synon: METB N: L-Threonine methyl ether
Synon: METB N: O-Methyl-L-threonine
Synon: METB N: O-methyl-threonine
Synon: METB N: Threonine, O-methyl-
Synon: METB CAS: 4144-02-9
Synon: METB InChI: InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4+/m1/s1
Synon: METB InChIKey: FYCWLJLGIAUCCL-DMTCNVIQSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9f340e4b-2f9a-4402-b8ab-20bd054b9f62.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H27NO3Si2
MW: 277,508
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 257
Num Peaks: 50
 86 74; 87 30; 88 12; 89 434; 90 28; 
 92 2; 98 41; 100 829; 101 210; 102 45; 
 103 25; 105 44; 106 4; 112 9; 114 110; 
 115 44; 116 14; 120 5; 121 2; 124 2; 
 127 3; 128 140; 129 83; 130 115; 131 53; 
 132 87; 133 68; 144 108; 145 54; 158 24; 
 159 22; 160 1000; 161 115; 162 28; 163 29; 
 172 21; 174 24; 176 4; 179 2; 184 2; 
 188 8; 218 751; 219 480; 220 124; 221 27; 
 222 6; 234 26; 235 8; 262 13; 263 3; 

Name: M000000_A131008-101-xxx_NA_403176,47_TRUE_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 403176,47
Synon: RI MDN35 FAME: TRUE
Synon: MST: A131008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A131008-101-xxx_
Synon: MST SEL MASS: 201|232|217|89|84
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7a0ba26d-cd1b-45ad-b1a0-c72274810966.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 258
Num Peaks: 28
 70 94; 71 20; 72 76; 83 30; 84 515; 
 85 79; 86 38; 89 1000; 90 76; 91 44; 
 100 112; 111 26; 112 15; 117 88; 128 136; 
 129 20; 142 20; 144 12; 157 84; 158 20; 
 169 26; 185 80; 201 527; 202 87; 217 696; 
 218 92; 219 34; 232 60; 

Name: M000901_A131009-101-xxx_NA_357740,62_TRUE_MDN35_FAME_Succinic acid, 2,2-dimethyl- (2TMS)
Synon: MST N: Succinic acid, 2,2-dimethyl- (2TMS)
Synon: RI: 357740,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A131009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A131009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000901_NA_correct
Synon: METB N: 2,2-Dimethylbersteinsäure
Synon: METB N: 2,2-Dimethylsuccinic acid
Synon: METB N: Succinic acid, 2,2-dimethyl-
Synon: METB CAS: 597-43-3
Synon: METB InChI: InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)
Synon: METB InChIKey: GOHPTLYPQCTZSE-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/57767914-2254-45a6-a8a6-12b17e029b1a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H26O4Si2
MW: 290,504
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 259
Num Peaks: 189
 70 109; 71 30; 72 179; 76 133; 77 96; 
 78 6; 80 1; 81 7; 82 36; 83 469; 
 84 45; 85 32; 86 5; 88 11; 89 19; 
 90 3; 91 2; 94 1; 95 6; 96 1; 
 97 15; 98 7; 99 88; 100 17; 101 37; 
 102 11; 103 28; 104 4; 105 14; 107 1; 
 109 4; 110 3; 111 22; 112 6; 113 103; 
 114 18; 115 50; 116 49; 117 248; 118 35; 
 119 34; 120 4; 121 2; 122 2; 123 1; 
 124 1; 125 5; 126 1; 127 8; 128 24; 
 129 61; 130 85; 131 130; 132 29; 133 255; 
 134 40; 135 24; 136 2; 137 2; 138 2; 
 139 3; 140 2; 141 7; 142 6; 143 200; 
 144 38; 145 18; 146 7; 150 62; 151 20; 
 152 2; 153 2; 154 2; 155 3; 156 17; 
 157 171; 158 27; 159 57; 160 10; 161 7; 
 162 13; 163 10; 164 4; 165 2; 166 1; 
 167 2; 169 3; 170 6; 171 23; 172 127; 
 173 55; 174 14; 175 88; 176 19; 177 10; 
 178 2; 179 1; 181 1; 182 1; 183 2; 
 184 2; 185 62; 186 11; 187 11; 188 2; 
 189 24; 190 147; 191 45; 192 17; 193 3; 
 194 1; 195 1; 196 1; 197 1; 198 1; 
 199 3; 200 62; 201 44; 202 11; 203 10; 
 204 141; 205 44; 206 18; 207 4; 208 2; 
 209 1; 210 1; 211 1; 212 1; 214 1; 
 215 4; 216 1; 217 4; 218 2; 219 2; 
 220 1; 221 2; 222 1; 223 2; 224 1; 
 225 1; 226 1; 228 1; 229 2; 230 4; 
 231 1000; 232 260; 233 121; 234 22; 235 5; 
 236 2; 237 2; 238 2; 239 2; 240 2; 
 241 2; 242 2; 243 1; 244 0; 245 6; 
 246 56; 247 16; 248 6; 254 0; 259 1; 
 260 0; 262 0; 265 1; 274 1; 275 486; 
 276 123; 277 58; 278 9; 279 2; 280 0; 
 282 0; 289 0; 290 8; 291 2; 292 1; 
 293 0; 295 0; 296 0; 299 0; 328 0; 
 330 0; 332 0; 437 0; 545 0; 

Name: M001115_A131010-101-xxx_NA_355724,72_PRED_MDN35_FAME_Propanoic acid, 2-amino-3-ureido- (1TMS)
Synon: MST N: Propanoic acid, 2-amino-3-ureido- (1TMS)
Synon: RI: 355724,72
Synon: RI MDN35 FAME: PRED
Synon: MST: A131010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A131010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001115_NA_correct
Synon: METB N: Propanoic acid, 2-amino-3-ureido-
Synon: METB KEGG: C08264
Synon: METB InChI: InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)
Synon: METB InChIKey: GZYFIMLSHBLMKF-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8b196fc0-35ec-482e-8712-7f87ee86083c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C7H17N3O3Si
MW: 219,314
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 260
Num Peaks: 382
 70 12; 71 6; 72 41; 76 25; 77 14; 
 78 0; 79 2; 81 1; 82 1; 83 0; 
 84 16; 85 7; 86 42; 87 47; 88 21; 
 89 6; 90 3; 91 2; 92 1; 93 1; 
 95 0; 98 2; 99 28; 100 16; 101 23; 
 102 1000; 103 103; 104 41; 105 4; 106 1; 
 107 1; 108 0; 109 0; 113 1; 114 12; 
 115 78; 116 16; 117 10; 118 3; 119 2; 
 121 0; 122 0; 124 0; 125 0; 126 0; 
 127 0; 128 1; 129 3; 130 7; 131 41; 
 132 29; 133 15; 134 4; 135 1; 136 0; 
 137 0; 138 0; 141 0; 142 1; 143 6; 
 144 2; 145 1; 146 4; 150 1; 152 0; 
 153 0; 154 0; 155 0; 156 0; 157 0; 
 158 1; 159 0; 160 2; 161 0; 162 0; 
 163 0; 164 0; 165 0; 166 0; 167 0; 
 168 0; 169 0; 171 0; 172 1; 173 0; 
 174 1; 175 0; 176 10; 177 2; 178 1; 
 180 0; 186 0; 187 1; 188 1; 189 0; 
 190 0; 193 0; 194 0; 195 0; 196 0; 
 198 0; 199 0; 200 0; 201 0; 202 0; 
 203 1; 204 35; 205 9; 206 4; 207 0; 
 209 0; 210 0; 212 0; 214 0; 215 0; 
 216 2; 217 0; 218 0; 219 72; 220 15; 
 221 7; 222 1; 223 0; 225 0; 227 0; 
 229 0; 230 0; 231 0; 233 0; 235 1; 
 238 0; 239 0; 243 0; 244 0; 245 0; 
 246 0; 250 0; 251 0; 252 0; 253 0; 
 255 0; 256 0; 258 0; 259 0; 260 0; 
 262 0; 263 0; 264 0; 265 0; 266 0; 
 267 0; 269 0; 274 0; 277 0; 278 0; 
 280 0; 282 0; 283 0; 284 0; 286 0; 
 288 0; 289 0; 290 0; 291 0; 292 0; 
 293 0; 294 0; 295 0; 296 0; 297 0; 
 299 0; 300 0; 301 0; 303 0; 305 0; 
 306 0; 307 0; 308 0; 310 0; 311 0; 
 313 0; 314 0; 315 0; 316 0; 318 0; 
 319 0; 320 0; 323 0; 324 0; 325 0; 
 326 0; 327 0; 332 0; 333 0; 334 0; 
 336 0; 339 0; 340 0; 341 0; 342 0; 
 343 0; 345 0; 346 0; 347 0; 348 0; 
 349 0; 351 0; 352 0; 356 0; 358 0; 
 361 0; 363 0; 364 0; 365 0; 368 0; 
 370 0; 372 0; 373 0; 375 0; 376 0; 
 377 0; 378 0; 379 0; 381 0; 382 0; 
 383 0; 385 0; 386 0; 388 0; 389 0; 
 390 0; 391 0; 395 0; 396 0; 397 0; 
 398 0; 399 0; 401 0; 402 0; 403 0; 
 405 0; 407 0; 408 0; 410 0; 415 0; 
 416 0; 418 0; 421 0; 422 0; 424 0; 
 425 0; 426 0; 427 0; 428 0; 429 0; 
 430 0; 431 0; 432 0; 433 0; 435 0; 
 436 0; 437 0; 438 0; 439 0; 440 0; 
 441 0; 442 0; 443 0; 444 0; 446 0; 
 449 0; 451 0; 454 0; 456 0; 457 0; 
 460 0; 462 0; 463 0; 464 0; 465 0; 
 467 0; 473 0; 474 0; 475 0; 476 0; 
 477 0; 478 0; 479 0; 480 0; 481 0; 
 482 0; 483 0; 484 0; 485 0; 486 0; 
 489 0; 492 0; 493 0; 494 0; 495 0; 
 496 0; 497 0; 498 0; 502 0; 503 0; 
 504 0; 505 0; 506 0; 507 0; 508 0; 
 509 0; 510 0; 511 0; 512 0; 513 0; 
 514 0; 515 0; 516 0; 518 0; 519 0; 
 520 0; 521 0; 522 0; 524 0; 525 0; 
 527 0; 529 0; 530 0; 531 0; 532 0; 
 533 0; 534 0; 535 0; 536 0; 537 0; 
 538 0; 539 0; 540 0; 541 0; 542 0; 
 543 0; 545 0; 546 0; 547 0; 549 0; 
 550 0; 552 0; 553 0; 554 0; 555 0; 
 557 0; 558 0; 559 0; 560 0; 561 0; 
 562 0; 563 0; 564 0; 566 0; 567 0; 
 568 0; 569 0; 570 0; 571 0; 574 0; 
 576 0; 577 0; 578 0; 579 0; 580 0; 
 581 0; 582 0; 585 0; 586 0; 588 0; 
 592 0; 594 0; 596 0; 597 0; 598 0; 
 599 0; 600 0; 

Name: M000000_A131011-101-xxx_NA_357529,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 357529,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A131011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A131011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a3af459d-25e2-497f-8d5a-0dec6145b74c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 261
Num Peaks: 270
 70 63; 71 12; 72 32; 76 19; 77 19; 
 78 1; 79 1; 80 7; 81 1; 82 1; 
 83 1; 84 17; 85 11; 86 392; 87 38; 
 88 23; 89 4; 90 1; 91 0; 92 15; 
 93 6; 94 1; 95 2; 96 0; 97 0; 
 98 2; 99 1; 100 38; 101 5; 102 90; 
 103 18; 104 4; 105 2; 106 1; 107 1; 
 108 6; 109 1; 110 12; 111 1; 112 1; 
 113 1; 114 11; 115 1; 116 15; 117 3; 
 118 1; 120 1; 121 0; 122 5; 123 8; 
 124 2; 125 1; 126 1; 127 0; 128 2; 
 129 0; 130 36; 131 5; 132 2; 133 1; 
 134 4; 136 1; 137 3; 138 6; 139 3; 
 140 1; 141 1; 142 2; 143 1; 144 222; 
 145 31; 146 10; 150 4; 151 0; 152 1; 
 153 11; 154 2; 155 1; 156 0; 158 1; 
 159 0; 160 1; 161 0; 162 0; 163 0; 
 164 0; 165 0; 166 182; 167 19; 168 18; 
 169 1; 170 1; 171 0; 172 0; 173 1; 
 174 0; 175 0; 176 0; 177 0; 178 1; 
 179 0; 180 5; 181 0; 182 74; 183 12; 
 184 8; 185 1; 186 0; 187 0; 188 0; 
 189 1; 190 0; 192 1; 193 0; 194 3; 
 195 1; 196 6; 197 2; 198 0; 199 0; 
 200 0; 201 0; 202 0; 203 0; 204 0; 
 205 0; 206 0; 207 0; 208 0; 209 1; 
 210 1000; 211 136; 212 94; 213 10; 214 3; 
 215 0; 216 0; 217 0; 218 0; 219 0; 
 220 0; 222 0; 224 121; 225 18; 226 12; 
 227 1; 228 1; 232 0; 233 0; 234 0; 
 235 0; 236 0; 237 0; 238 2; 239 18; 
 240 3; 241 2; 242 0; 243 0; 244 0; 
 245 0; 246 0; 247 0; 248 0; 249 0; 
 251 0; 252 0; 254 0; 255 0; 256 0; 
 257 0; 258 0; 259 0; 260 0; 261 0; 
 262 0; 263 0; 264 0; 265 0; 267 0; 
 268 0; 269 0; 270 0; 271 0; 272 0; 
 273 0; 275 0; 277 0; 279 0; 282 0; 
 283 0; 285 0; 286 0; 290 0; 292 0; 
 293 0; 294 0; 295 0; 296 0; 297 0; 
 300 0; 301 0; 303 0; 305 0; 307 0; 
 314 0; 315 0; 317 0; 318 0; 319 0; 
 320 0; 321 0; 324 0; 329 0; 341 0; 
 351 0; 358 0; 361 0; 362 0; 364 0; 
 373 0; 374 0; 375 0; 378 0; 396 0; 
 406 0; 412 0; 415 0; 418 0; 420 0; 
 421 0; 425 0; 427 0; 433 0; 436 0; 
 442 0; 447 0; 451 0; 454 0; 457 0; 
 464 0; 465 0; 468 0; 469 0; 479 0; 
 483 0; 486 0; 490 0; 491 0; 498 0; 
 505 0; 519 0; 523 0; 531 0; 533 0; 
 542 0; 555 0; 559 0; 561 0; 563 0; 
 564 0; 569 0; 573 0; 575 0; 577 0; 
 580 0; 583 0; 585 0; 586 0; 591 0; 

Name: M000000_A131017-101-xxx_NA_347589,25_PRED_MDN35_FAME_3-Methylcatechol_2TMS
Synon: MST N: 3-Methylcatechol_2TMS
Synon: RI: 347589,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A131017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A131017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/10558fe2-dca5-492e-89df-0fa7c9137df9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 262
Num Peaks: 113
 70 8; 71 11; 76 11; 77 34; 78 21; 
 79 19; 80 2; 81 4; 82 4; 83 8; 
 84 2; 85 6; 87 6; 88 2; 89 13; 
 90 6; 91 27; 92 4; 93 6; 94 2; 
 95 6; 96 4; 97 6; 99 6; 100 2; 
 101 4; 102 4; 103 21; 104 6; 105 48; 
 106 6; 107 8; 109 4; 111 6; 113 2; 
 115 15; 116 2; 117 11; 118 4; 119 19; 
 120 4; 121 13; 122 4; 123 2; 127 2; 
 129 2; 131 23; 132 4; 133 34; 134 4; 
 135 13; 136 4; 137 4; 143 2; 145 4; 
 150 118; 151 34; 152 8; 153 2; 154 2; 
 155 2; 157 2; 159 2; 160 2; 161 8; 
 162 4; 163 21; 165 223; 166 34; 167 13; 
 168 2; 169 2; 170 2; 175 2; 176 2; 
 177 15; 178 2; 179 122; 180 277; 181 55; 
 182 17; 183 2; 189 2; 191 4; 193 21; 
 194 4; 195 17; 196 4; 197 2; 207 8; 
 208 2; 209 13; 210 6; 211 2; 219 2; 
 221 4; 223 6; 224 2; 233 2; 237 19; 
 238 4; 239 2; 251 11; 253 517; 254 130; 
 255 57; 256 13; 257 2; 268 1000; 269 277; 
 270 120; 271 21; 272 4; 

Name: M000000_A131018-101-xxx_NA_352525,38_PRED_MDN35_FAME_Catechol_2TMS
Synon: MST N: Catechol_2TMS
Synon: RI: 352525,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A131018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A131018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/65bff36a-79ba-43fc-bf2d-8c3331d09301.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 263
Num Peaks: 76
 70 12; 71 18; 76 24; 77 30; 78 18; 
 79 30; 80 6; 81 6; 83 12; 84 6; 
 85 12; 87 6; 89 12; 90 6; 91 79; 
 92 24; 93 6; 95 12; 97 6; 98 6; 
 99 6; 101 6; 103 30; 104 12; 105 42; 
 106 6; 107 12; 108 6; 109 6; 111 6; 
 113 6; 115 18; 117 12; 119 12; 120 6; 
 121 6; 123 6; 125 6; 131 42; 132 6; 
 133 42; 134 6; 135 36; 136 176; 137 36; 
 138 12; 145 6; 151 255; 152 36; 153 12; 
 161 6; 163 12; 164 6; 165 6; 166 145; 
 167 24; 168 6; 177 6; 179 18; 180 6; 
 181 18; 182 6; 193 12; 195 12; 207 12; 
 209 12; 223 12; 237 6; 239 467; 240 109; 
 241 42; 242 6; 254 1000; 255 273; 256 109; 
 257 18; 

Name: M000000_A131019-101-xxx_NA_348959,72_PRED_MDN35_FAME_Cyclohexylcyclohexane
Synon: MST N: Cyclohexylcyclohexane
Synon: RI: 348959,72
Synon: RI MDN35 FAME: PRED
Synon: MST: A131019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A131019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f761eb9c-6ef3-4929-9087-c792c5a06ed1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 264
Num Peaks: 37
 70 2; 77 24; 78 10; 79 56; 80 21; 
 82 1000; 83 416; 84 30; 85 1; 91 17; 
 92 3; 93 13; 94 6; 95 23; 96 40; 
 97 14; 98 1; 103 1; 104 3; 105 2; 
 107 5; 108 4; 109 23; 110 5; 115 1; 
 117 2; 121 4; 122 3; 123 2; 124 2; 
 135 2; 138 1; 160 1; 162 1; 164 11; 
 166 140; 167 17; 

Name: M000016_A132001-101-xxx_NA_341020,03_PRED_MDN35_FAME_Threonine (2TMS)
Synon: MST N: Threonine (2TMS)
Synon: RI: 341020,03
Synon: RI MDN35 FAME: PRED
Synon: MST: A132001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A132001-101-xxx_
Synon: MST SEL MASS: 117|219|248|130|146
Synon: METB: M000016_DL-_correct
Synon: METB N: (2S)-threonine
Synon: METB N: (2S,3R)-2-amino-3-hydroxybutanoic acid
Synon: METB N: (2S,3R)-2-Amino-3-hydroxybutyric acid
Synon: METB N: 2-Amino-3-hydroxybutyric acid
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, [R-(R*,S*)]-
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, allo-, DL-
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, L-
Synon: METB N: DL-allo-Threonine
Synon: METB N: L-alpha-amino-beta-hydroxybutyric acid
Synon: METB N: L-Threonin
Synon: METB N: L-threonine
Synon: METB N: L-Threonine
Synon: METB N: T
Synon: METB N: Thr
Synon: METB N: Threonine
Synon: METB N: THREONINE
Synon: METB N: Threonine, allo-
Synon: METB N: Threonine, allo-, DL-
Synon: METB N: Threonine, L-
Synon: METB CAS: 144-98-9
Synon: METB KEGG: C00188
Synon: METB MAPMAN: threonine
Synon: METB InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
Synon: METB InChIKey: AYFVYJQAPQTCCC-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000016_L-_preferred
Synon: METB N: (2S)-threonine
Synon: METB N: (2S,3R)-2-amino-3-hydroxybutanoic acid
Synon: METB N: (2S,3R)-2-Amino-3-hydroxybutyric acid
Synon: METB N: 2-Amino-3-hydroxybutyric acid
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, [R-(R*,S*)]-
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, allo-, DL-
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, L-
Synon: METB N: DL-allo-Threonine
Synon: METB N: L-alpha-amino-beta-hydroxybutyric acid
Synon: METB N: L-Threonin
Synon: METB N: L-threonine
Synon: METB N: L-Threonine
Synon: METB N: T
Synon: METB N: Thr
Synon: METB N: Threonine
Synon: METB N: THREONINE
Synon: METB N: Threonine, allo-
Synon: METB N: Threonine, allo-, DL-
Synon: METB N: Threonine, L-
Synon: METB CAS: 72-19-5
Synon: METB KEGG: C00188
Synon: METB MAPMAN: threonine
Synon: METB InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
Synon: METB InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/15e09103-49ce-4e59-9909-e7cee08024da.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H25NO3Si2
MW: 263,482
CAS#: 7536-82-5
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 265
Num Peaks: 44
 70 18; 71 17; 72 63; 76 58; 77 37; 
 81 38; 85 15; 86 24; 87 123; 88 23; 
 89 13; 98 16; 100 38; 101 63; 102 36; 
 103 25; 104 11; 105 9; 114 58; 115 56; 
 116 45; 117 1000; 118 108; 119 42; 128 12; 
 129 15; 130 688; 131 228; 132 202; 133 75; 
 134 16; 135 7; 146 273; 150 5; 158 69; 
 176 8; 203 8; 204 30; 205 8; 219 305; 
 220 75; 221 30; 248 32; 249 6; 

Name: M000017_A132002-101-xxx_NA_318827,91_TRUE_MDN35_FAME_Isoleucine (2TMS)
Synon: MST N: Isoleucine (2TMS)
Synon: RI: 318827,91
Synon: RI MDN35 FAME: TRUE
Synon: MST: A132002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A132002-101-xxx_
Synon: MST SEL MASS: 158|232|218|102|260
Synon: METB: M000017_DL-_correct
Synon: METB N: Hile
Synon: METB N: isoleucine
Synon: METB N: Isoleucine
Synon: METB N: Pentanoic acid, 2-amino-3-methyl-, (R*,R*)-
Synon: METB N: rel-(2R,3R)-2-amino-3-methylpentanoic acid
Synon: METB N: Valeric acid, 2-amino-3-methyl-
Synon: METB CAS: 443-79-8
Synon: METB KEGG: C00407
Synon: METB MAPMAN: isoleucine
Synon: METB InChI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
Synon: METB InChIKey: AGPKZVBTJJNPAG-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e7d34507-1c6e-41b8-a15c-e1d1b456a852.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H29NO2Si2
MW: 275,535
CAS#: 7483-92-3
Comment: consensus spectrum of 26 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 266
Num Peaks: 59
 70 13; 71 18; 72 18; 76 10; 84 11; 
 85 15; 86 35; 87 8; 88 5; 90 9; 
 96 13; 97 5; 98 10; 99 12; 100 116; 
 101 19; 102 39; 103 21; 104 4; 105 5; 
 112 6; 113 3; 114 21; 115 12; 116 12; 
 117 20; 119 6; 126 3; 128 20; 129 15; 
 130 25; 131 22; 132 30; 133 34; 134 6; 
 142 36; 143 14; 144 7; 145 3; 146 16; 
 156 6; 158 1000; 159 147; 160 45; 161 7; 
 163 6; 170 15; 171 4; 174 7; 203 7; 
 216 3; 218 178; 219 37; 220 16; 232 46; 
 233 15; 234 6; 260 10; 261 3; 

Name: M000029_A132003-101-xxx_NA_340374,03_PRED_MDN35_FAME_Proline (2TMS)
Synon: MST N: Proline (2TMS)
Synon: RI: 340374,03
Synon: RI MDN35 FAME: PRED
Synon: MST: A132003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A132003-101-xxx_
Synon: MST SEL MASS: 142|130|117|244
Synon: METB: M000029_D-_rare
Synon: METB N: (-)-(S)-proline
Synon: METB N: (-)-2-pyrrolidinecarboxylic acid
Synon: METB N: (-)-proline
Synon: METB N: (2R)-pyrrolidine-2-carboxylic acid
Synon: METB N: (2S)-pyrrolidine-2-carboxylic acid
Synon: METB N: (R)-pyrrolidine-2-carboxylic acid
Synon: METB N: (R)-Pyrrolidine-2-carboxylic acid
Synon: METB N: (S)-2-carboxypyrrolidine
Synon: METB N: (S)-2-pyrrolidinecarboxylic acid
Synon: METB N: (S)-pyrrolidine-2-carboxylic acid
Synon: METB N: (S)-Pyrrolidine-2-carboxylic acid
Synon: METB N: 2-Pyrrolidinecarboxylic acid
Synon: METB N: D-Prolin
Synon: METB N: D-proline
Synon: METB N: D-Proline
Synon: METB N: Hpro
Synon: METB N: L-(-)-proline
Synon: METB N: L-alpha-pyrrolidinecarboxylic acid
Synon: METB N: L-Prolin
Synon: METB N: L-proline
Synon: METB N: L-Proline
Synon: METB N: L-pyrrolidine-2-carboxylic acid
Synon: METB N: P
Synon: METB N: Prolin
Synon: METB N: prolina
Synon: METB N: proline
Synon: METB N: Proline
Synon: METB N: PROLINE
Synon: METB N: Proline, D-
Synon: METB N: Proline, L-
Synon: METB N: prolinum
Synon: METB N: pyrrolidine-2-carboxylic acid
Synon: METB N: Pyrrolidine-2-carboxylic acid, D-
Synon: METB N: Pyrrolidine-2-carboxylic acid, L-
Synon: METB CAS: 344-25-2
Synon: METB KEGG: C00148
Synon: METB MAPMAN: proline
Synon: METB InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
Synon: METB InChIKey: ONIBWKKTOPOVIA-SCSAIBSYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000029_L-_preferred
Synon: METB N: (-)-(S)-proline
Synon: METB N: (-)-2-pyrrolidinecarboxylic acid
Synon: METB N: (-)-proline
Synon: METB N: (2R)-pyrrolidine-2-carboxylic acid
Synon: METB N: (2S)-pyrrolidine-2-carboxylic acid
Synon: METB N: (R)-pyrrolidine-2-carboxylic acid
Synon: METB N: (R)-Pyrrolidine-2-carboxylic acid
Synon: METB N: (S)-2-carboxypyrrolidine
Synon: METB N: (S)-2-pyrrolidinecarboxylic acid
Synon: METB N: (S)-pyrrolidine-2-carboxylic acid
Synon: METB N: (S)-Pyrrolidine-2-carboxylic acid
Synon: METB N: 2-Pyrrolidinecarboxylic acid
Synon: METB N: D-Prolin
Synon: METB N: D-proline
Synon: METB N: D-Proline
Synon: METB N: Hpro
Synon: METB N: L-(-)-proline
Synon: METB N: L-alpha-pyrrolidinecarboxylic acid
Synon: METB N: L-Prolin
Synon: METB N: L-proline
Synon: METB N: L-Proline
Synon: METB N: L-pyrrolidine-2-carboxylic acid
Synon: METB N: P
Synon: METB N: Prolin
Synon: METB N: prolina
Synon: METB N: proline
Synon: METB N: Proline
Synon: METB N: PROLINE
Synon: METB N: Proline, D-
Synon: METB N: Proline, L-
Synon: METB N: prolinum
Synon: METB N: pyrrolidine-2-carboxylic acid
Synon: METB N: Pyrrolidine-2-carboxylic acid, D-
Synon: METB N: Pyrrolidine-2-carboxylic acid, L-
Synon: METB CAS: 147-85-3
Synon: METB KEGG: C00148
Synon: METB MAPMAN: proline
Synon: METB InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
Synon: METB InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000029_DL-_correct
Synon: METB N: (-)-(S)-proline
Synon: METB N: (-)-2-pyrrolidinecarboxylic acid
Synon: METB N: (-)-proline
Synon: METB N: (2R)-pyrrolidine-2-carboxylic acid
Synon: METB N: (2S)-pyrrolidine-2-carboxylic acid
Synon: METB N: (R)-pyrrolidine-2-carboxylic acid
Synon: METB N: (R)-Pyrrolidine-2-carboxylic acid
Synon: METB N: (S)-2-carboxypyrrolidine
Synon: METB N: (S)-2-pyrrolidinecarboxylic acid
Synon: METB N: (S)-pyrrolidine-2-carboxylic acid
Synon: METB N: (S)-Pyrrolidine-2-carboxylic acid
Synon: METB N: 2-Pyrrolidinecarboxylic acid
Synon: METB N: D-Prolin
Synon: METB N: D-proline
Synon: METB N: D-Proline
Synon: METB N: Hpro
Synon: METB N: L-(-)-proline
Synon: METB N: L-alpha-pyrrolidinecarboxylic acid
Synon: METB N: L-Prolin
Synon: METB N: L-proline
Synon: METB N: L-Proline
Synon: METB N: L-pyrrolidine-2-carboxylic acid
Synon: METB N: P
Synon: METB N: Prolin
Synon: METB N: prolina
Synon: METB N: proline
Synon: METB N: Proline
Synon: METB N: PROLINE
Synon: METB N: Proline, D-
Synon: METB N: Proline, L-
Synon: METB N: prolinum
Synon: METB N: pyrrolidine-2-carboxylic acid
Synon: METB N: Pyrrolidine-2-carboxylic acid, D-
Synon: METB N: Pyrrolidine-2-carboxylic acid, L-
Synon: METB CAS: 609-36-9
Synon: METB KEGG: C00148
Synon: METB MAPMAN: proline
Synon: METB InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
Synon: METB InChIKey: ONIBWKKTOPOVIA-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e4bfc9c6-7efc-45df-82c3-2a15e7fb6d36.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H25NO2Si2
MW: 259,493
CAS#: 7364-47-8
Comment: consensus spectrum of 24 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 267
Num Peaks: 39
 70 33; 71 15; 72 37; 80 7; 84 11; 
 85 8; 86 28; 87 7; 98 7; 99 10; 
 100 27; 101 8; 102 5; 103 8; 107 3; 
 113 7; 114 5; 115 8; 117 16; 124 5; 
 126 5; 127 6; 128 3; 131 11; 132 5; 
 133 19; 134 3; 140 11; 142 1000; 143 134; 
 144 42; 145 4; 170 9; 172 3; 175 6; 
 216 45; 217 9; 218 7; 244 6; 

Name: M000130_A132004-101-xxx_NA_354018_PRED_MDN35_FAME_Cysteine, S-methyl-, DL- (1TMS)
Synon: MST N: Cysteine, S-methyl-, DL- (1TMS)
Synon: RI: 354018
Synon: RI MDN35 FAME: PRED
Synon: MST: A132004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A132004-101-xxx_
Synon: MST SEL MASS: 90|146|190|130|207
Synon: METB: M000130_L-_preferred
Synon: METB N: (R)-2-amino-3-(methylthio)propanoic acid
Synon: METB N: Cysteine, S-methyl-
Synon: METB MAPMAN: S-Methylcysteine
Synon: METB InChI: InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Synon: METB InChIKey: IDIDJDIHTAOVLG-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000130_DL-_correct
Synon: METB N: (R)-2-amino-3-(methylthio)propanoic acid
Synon: METB N: Cysteine, S-methyl-
Synon: METB CAS: 7728-98-5
Synon: METB MAPMAN: S-Methylcysteine
Synon: METB InChI: InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
Synon: METB InChIKey: IDIDJDIHTAOVLG-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/93b50131-ae99-4565-a8dd-38327ed8b3f6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C7H17NO2SSi
MW: 207,367
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 268
Num Peaks: 41
 70 8; 71 5; 72 13; 76 37; 77 21; 
 85 5; 86 20; 87 22; 88 13; 90 1000; 
 91 86; 92 48; 93 4; 100 24; 101 8; 
 102 14; 103 23; 104 12; 105 21; 107 7; 
 116 18; 117 7; 118 13; 128 23; 129 8; 
 130 132; 131 31; 132 9; 135 3; 144 23; 
 146 297; 159 15; 163 19; 164 21; 165 6; 
 174 11; 175 5; 190 61; 191 8; 192 17; 
 207 10; 

Name: M000442_A132008-101-xxx_NA_348738,16_TRUE_MDN35_FAME_Caproic acid, 2-oxo- (1MEOX) (1TMS) MP
Synon: MST N: Caproic acid, 2-oxo- (1MEOX) (1TMS) MP
Synon: RI: 348738,16
Synon: RI MDN35 FAME: TRUE
Synon: MST: A132008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A132008-101-xxx_
Synon: MST SEL MASS: 189|200|216|99|89
Synon: METB: M000442_no_preferred
Synon: METB N: 2-Ketocaproic acid sodium salt
Synon: METB N: 2-ketohexanoic acid
Synon: METB N: alpha-Ketovaleric acid
Synon: METB N: Caproic acid, 2-oxo-
Synon: METB InChI: InChI=1S/C6H10O3.Na/c1-2-3-4-5(7)6(8)9;/h2-4H2,1H3,(H,8,9);
Synon: METB InChIKey: JRMIJPRTBSEUPP-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/87c4e1c0-6b9d-466a-b6a1-4dc74a5a9171.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H21NO3Si
MW: 231,364
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 269
Num Peaks: 149
 70 111; 71 662; 72 181; 76 53; 77 50; 
 78 4; 79 3; 80 29; 81 12; 82 367; 
 83 66; 84 232; 85 46; 86 80; 87 16; 
 88 10; 89 924; 90 74; 91 47; 92 3; 
 93 6; 94 4; 95 3; 96 5; 97 12; 
 98 52; 99 1000; 100 103; 101 21; 102 8; 
 103 56; 104 6; 105 23; 108 2; 109 2; 
 110 108; 111 12; 112 84; 113 61; 114 357; 
 115 361; 116 58; 117 37; 118 12; 119 3; 
 120 0; 121 0; 123 3; 124 2; 125 1; 
 126 19; 127 7; 128 204; 129 48; 130 22; 
 131 8; 132 2; 133 1; 134 0; 135 12; 
 138 3; 139 1; 140 15; 141 27; 142 21; 
 143 81; 144 17; 145 4; 146 2; 154 3; 
 155 2; 156 50; 157 12; 158 140; 159 19; 
 160 17; 161 3; 162 1; 166 1; 167 1; 
 168 1; 169 1; 170 2; 171 1; 172 8; 
 173 12; 174 7; 175 2; 176 1; 178 1; 
 179 12; 182 1; 184 5; 185 1; 186 2; 
 188 1; 189 711; 190 88; 191 29; 192 2; 
 198 1; 200 212; 201 32; 202 12; 203 4; 
 214 2; 215 1; 216 421; 217 58; 218 19; 
 219 2; 242 0; 244 1; 255 0; 256 1; 
 262 2; 272 0; 273 0; 287 1; 290 0; 
 305 0; 308 0; 343 1; 345 3; 350 1; 
 352 1; 376 0; 382 1; 389 0; 407 1; 
 414 1; 434 0; 447 1; 473 1; 482 0; 
 492 1; 514 0; 520 1; 528 0; 535 0; 
 537 0; 543 1; 554 0; 564 0; 575 1; 
 585 1; 587 1; 590 1; 597 1; 

Name: M000898_A132009-101-xxx_NA_385732,12_TRUE_MDN35_FAME_Oxamide (2TMS)
Synon: MST N: Oxamide (2TMS)
Synon: RI: 385732,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A132009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A132009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000898_NA_correct
Synon: METB N: 1-carbamoylformimidic acid
Synon: METB N: diaminoglyoxal
Synon: METB N: ethanediamide
Synon: METB N: oxalamide
Synon: METB N: oxalic acid diamide
Synon: METB N: oxamide
Synon: METB N: Oxamide
Synon: METB N: oxamimidic acid
Synon: METB CAS: 471-46-5
Synon: METB InChI: InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)
Synon: METB InChIKey: YIKSCQDJHCMVMK-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/825fe9a8-4c52-42a5-beb7-2d5a57b33a6e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H20N2O2Si2
MW: 232,428
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 270
Num Peaks: 113
 70 171; 71 25; 72 238; 76 52; 77 27; 
 80 1; 82 2; 83 1; 84 175; 85 29; 
 86 38; 88 6; 89 14; 90 5; 91 2; 
 92 1; 93 1; 94 0; 95 0; 96 0; 
 98 4; 99 14; 100 377; 101 61; 102 1000; 
 103 96; 104 37; 105 6; 106 1; 107 0; 
 108 0; 109 0; 110 1; 111 1; 112 1; 
 113 4; 114 4; 115 18; 116 111; 117 587; 
 118 74; 119 25; 120 2; 121 0; 122 0; 
 123 0; 126 0; 127 2; 128 3; 129 1; 
 130 8; 131 70; 132 25; 133 21; 134 3; 
 135 1; 140 0; 141 0; 142 4; 144 1; 
 145 1; 146 5; 150 3; 151 1; 152 0; 
 156 1; 157 0; 158 29; 159 5; 160 3; 
 161 1; 162 0; 163 0; 164 0; 170 0; 
 171 0; 172 1; 173 1; 174 25; 175 4; 
 176 2; 177 0; 184 0; 185 0; 187 0; 
 188 5; 189 129; 190 24; 191 11; 192 1; 
 193 0; 194 0; 195 0; 196 0; 199 0; 
 201 2; 202 1; 203 0; 204 0; 205 0; 
 206 0; 207 0; 208 0; 216 0; 217 74; 
 218 14; 219 6; 220 1; 221 0; 232 4; 
 233 1; 234 0; 600 0; 

Name: M000902_A132010-101-xxx_NA_361860,75_PRED_MDN35_FAME_Benzamidine
Synon: MST N: Benzamidine
Synon: RI: 361860,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A132010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A132010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000902_NA_correct
Synon: METB N: B000149
Synon: METB N: benzamidine
Synon: METB N: Benzamidine
Synon: METB N: benzenecarboximidamide
Synon: METB N: phenylamidine
Synon: METB KEGG: C01784
Synon: METB InChI: InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
Synon: METB InChIKey: PXXJHWLDUBFPOL-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/64f5c29d-34e7-4815-b5f3-cc94ea3d2cad.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C7H8N2
MW: 120,152
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 271
Num Peaks: 200
 72 3; 76 223; 77 779; 78 212; 79 28; 
 80 2; 81 1; 84 0; 85 1; 86 3; 
 88 4; 89 3; 90 3; 91 7; 92 27; 
 93 32; 94 2; 95 1; 96 0; 97 0; 
 98 1; 99 5; 100 3; 101 1; 102 13; 
 103 206; 104 1000; 105 80; 106 3; 107 0; 
 110 0; 114 0; 115 0; 116 0; 117 1; 
 118 2; 119 50; 120 662; 121 54; 122 2; 
 123 0; 125 0; 126 0; 130 0; 131 0; 
 132 0; 133 0; 134 0; 135 1; 136 0; 
 142 0; 144 0; 145 0; 146 1; 152 0; 
 153 0; 154 0; 160 0; 161 0; 164 0; 
 165 0; 166 0; 167 0; 174 1; 175 0; 
 176 0; 177 1; 186 0; 188 0; 191 1; 
 192 0; 196 0; 199 0; 200 0; 203 0; 
 208 0; 209 0; 210 0; 211 0; 212 0; 
 227 0; 229 0; 233 0; 236 0; 239 0; 
 244 0; 246 0; 248 0; 249 0; 251 0; 
 256 0; 257 0; 262 0; 265 0; 271 0; 
 272 0; 274 0; 275 0; 281 0; 282 0; 
 284 0; 289 0; 296 0; 298 0; 301 0; 
 311 0; 314 0; 315 0; 317 0; 318 0; 
 320 0; 321 0; 325 0; 327 0; 328 0; 
 329 0; 336 0; 339 0; 340 0; 345 0; 
 354 0; 356 0; 364 0; 367 0; 370 0; 
 374 0; 382 0; 383 0; 388 0; 394 0; 
 395 0; 397 0; 399 0; 402 0; 407 0; 
 413 0; 414 0; 416 0; 417 0; 419 0; 
 424 0; 426 0; 434 0; 438 0; 442 0; 
 445 0; 448 0; 450 0; 451 0; 453 0; 
 459 0; 461 0; 463 0; 465 0; 469 0; 
 481 0; 484 0; 486 0; 489 0; 490 0; 
 492 0; 493 0; 494 0; 495 0; 496 0; 
 502 0; 503 0; 505 0; 519 0; 520 0; 
 528 0; 529 0; 530 0; 533 0; 534 0; 
 536 0; 543 0; 547 0; 551 0; 554 0; 
 555 0; 556 0; 558 0; 559 0; 560 0; 
 561 0; 562 0; 568 0; 569 0; 570 0; 
 574 0; 577 0; 582 0; 585 0; 586 0; 
 587 0; 591 0; 592 0; 597 0; 599 0; 

Name: M000000_A132012-101-xxx_NA_358981,19_PRED_MDN35_FAME_Unknown#bth-pae-020
Synon: MST N: Unknown#bth-pae-020
Synon: RI: 358981,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A132012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A132012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/29c8719e-f604-4733-9f19-9119c26528c4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 272
Num Peaks: 33
 70 31; 71 5; 72 53; 76 110; 77 56; 
 79 8; 80 7; 81 21; 82 5; 84 13; 
 85 5; 86 13; 87 4; 95 5; 98 3; 
 100 40; 101 5; 102 11; 111 8; 112 1; 
 114 3; 115 4; 116 40; 126 16; 127 11; 
 128 13; 129 8; 137 1; 152 3; 153 4; 
 155 1000; 156 117; 157 40; 

Name: M001225_A132015-101-xxx_NA_364324,28_PRED_MDN35_FAME_2,5-Piperazinedione,3,6-dimethyl- (2TMS) BP
Synon: MST N: 2,5-Piperazinedione,3,6-dimethyl- (2TMS) BP
Synon: RI: 364324,28
Synon: RI MDN35 FAME: PRED
Synon: MST: A132015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A132015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001225_DL-meso-_correct
Synon: METB N: 2,5-Piperazinedione, 3,6-dimethyl-
Synon: METB N: 3,6-Dimethyl-2,5-piperazinedione
Synon: METB N: Alanine anhydride
Synon: METB InChI: InChI=1S/C6H10N2O2/c1-3-5(9)8-4(2)6(10)7-3/h3-4H,1-2H3,(H,7,10)(H,8,9)
Synon: METB InChIKey: WWISPHBAYBECQZ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fe1ba52a-d56b-45a7-82ca-8497ce48c700.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H26N2O2Si2
MW: 286,518
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 275
Num Peaks: 226
 70 332; 71 47; 72 219; 76 35; 77 29; 
 78 1; 79 22; 80 60; 81 54; 82 85; 
 83 10; 84 97; 85 33; 86 126; 88 5; 
 89 4; 91 3; 92 0; 93 1; 94 1; 
 95 2; 96 9; 97 8; 98 78; 99 46; 
 100 1000; 101 217; 102 62; 103 116; 104 9; 
 105 13; 106 5; 107 5; 108 1; 109 2; 
 111 9; 112 21; 113 150; 114 173; 115 253; 
 116 102; 117 41; 118 4; 119 2; 120 21; 
 121 3; 122 0; 123 1; 124 2; 125 4; 
 126 6; 127 25; 128 428; 129 851; 130 311; 
 131 111; 132 23; 133 37; 134 9; 135 2; 
 136 0; 138 0; 139 2; 140 18; 141 9; 
 142 157; 143 333; 144 81; 145 18; 146 6; 
 150 0; 151 2; 152 2; 153 4; 154 31; 
 155 27; 156 431; 157 54; 158 35; 159 1; 
 160 2; 165 1; 166 0; 167 9; 168 4; 
 169 14; 170 183; 171 234; 172 39; 173 9; 
 174 22; 175 7; 176 1; 178 0; 181 32; 
 182 3; 183 42; 184 12; 185 6; 186 1; 
 188 9; 189 1; 195 3; 196 1; 197 52; 
 198 12; 199 39; 200 6; 201 1; 203 0; 
 205 1; 209 1; 210 2; 211 2; 212 3; 
 214 10; 215 0; 218 1; 220 0; 223 0; 
 227 7; 228 2; 229 1; 230 1; 231 0; 
 232 0; 236 0; 239 2; 240 0; 241 9; 
 242 1; 244 0; 253 2; 254 4; 255 409; 
 256 115; 257 45; 258 9; 259 1; 264 0; 
 266 1; 267 0; 269 42; 270 12; 271 681; 
 272 183; 273 66; 274 11; 275 0; 277 0; 
 278 1; 279 0; 280 0; 283 0; 284 4; 
 285 9; 286 217; 287 52; 288 22; 289 2; 
 291 0; 292 1; 301 0; 306 1; 307 0; 
 314 0; 316 0; 317 1; 318 0; 323 1; 
 328 0; 330 0; 333 0; 340 0; 350 0; 
 351 0; 358 1; 363 1; 365 0; 375 0; 
 376 1; 378 1; 381 0; 388 0; 396 0; 
 399 0; 403 0; 405 0; 411 1; 417 0; 
 420 0; 430 0; 438 0; 444 0; 451 0; 
 452 1; 467 0; 484 0; 502 0; 507 0; 
 510 0; 515 0; 519 1; 522 0; 525 1; 
 526 0; 534 0; 535 0; 538 0; 544 0; 
 546 0; 547 1; 549 0; 553 0; 554 0; 
 555 1; 563 0; 567 0; 572 0; 579 1; 
 580 0; 581 1; 582 0; 584 1; 586 0; 
 591 1; 

Name: M000430_A132016-101-xxx_NA_359821,19_PRED_MDN35_FAME_Aminomalonic acid (2TMS)
Synon: MST N: Aminomalonic acid (2TMS)
Synon: RI: 359821,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A132016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A132016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000430_NA_correct
Synon: METB N: Aminomalonate
Synon: METB N: aminomalonic acid
Synon: METB N: aminopropanedioic acid
Synon: METB N: Malonic acid, 2-amino-
Synon: METB CAS: 1068-84-4
Synon: METB KEGG: C00872
Synon: METB InChI: InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
Synon: METB InChIKey: JINBYESILADKFW-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e0d08882-1d42-451e-b6b2-29be0a227b6d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 276
Num Peaks: 200
 70 16; 72 55; 76 72; 77 65; 78 5; 
 79 5; 80 1; 81 6; 83 0; 84 2; 
 86 94; 87 120; 88 21; 89 9; 90 2; 
 91 16; 93 4; 94 0; 95 1; 96 0; 
 98 0; 100 44; 101 98; 102 62; 103 38; 
 104 5; 105 5; 107 0; 109 0; 111 0; 
 114 2; 115 10; 116 6; 117 24; 118 6; 
 119 7; 120 0; 121 1; 122 0; 123 0; 
 126 0; 128 1; 129 20; 130 1000; 131 170; 
 132 81; 133 69; 134 13; 135 7; 137 1; 
 138 0; 139 0; 140 0; 141 0; 143 3; 
 144 7; 145 3; 146 127; 150 7; 151 1; 
 153 0; 154 0; 158 16; 159 3; 160 12; 
 161 3; 162 1; 163 4; 164 1; 165 0; 
 166 0; 167 0; 173 6; 174 3; 176 3; 
 186 0; 187 0; 188 0; 192 1; 193 1; 
 194 0; 195 0; 199 0; 200 0; 202 3; 
 203 6; 204 89; 205 17; 206 7; 207 2; 
 208 0; 210 0; 211 0; 213 0; 214 0; 
 216 0; 217 1; 218 2; 219 107; 220 48; 
 221 16; 222 4; 223 0; 225 0; 226 0; 
 227 0; 228 0; 229 0; 230 0; 231 0; 
 232 1; 233 0; 234 0; 235 0; 239 0; 
 247 0; 248 45; 249 8; 250 3; 251 0; 
 252 0; 261 0; 266 0; 274 0; 276 0; 
 286 0; 290 0; 291 0; 292 0; 293 0; 
 300 0; 301 0; 304 0; 309 0; 311 0; 
 313 0; 317 0; 321 0; 322 0; 325 0; 
 329 0; 330 0; 332 0; 340 0; 342 0; 
 345 0; 356 0; 359 0; 363 0; 365 0; 
 369 0; 372 0; 373 0; 383 0; 385 0; 
 393 0; 394 0; 402 0; 410 0; 422 0; 
 427 0; 434 0; 444 0; 455 0; 468 0; 
 477 0; 485 0; 487 0; 491 0; 494 0; 
 501 0; 506 0; 508 0; 510 0; 511 0; 
 515 0; 516 0; 517 0; 520 0; 526 0; 
 529 0; 542 0; 547 0; 549 0; 553 0; 
 556 0; 560 0; 563 0; 565 0; 566 0; 
 567 0; 568 0; 570 0; 574 0; 582 0; 
 583 0; 587 0; 590 0; 592 0; 596 0; 

Name: M000031_A133001-101-xxx_NA_326251,06_TRUE_MDN35_FAME_Glycine (3TMS)
Synon: MST N: Glycine (3TMS)
Synon: RI: 326251,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A133001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A133001-101-xxx_
Synon: MST SEL MASS: 174|248|276|100|86
Synon: METB: M000031_no_correct
Synon: METB N: Acetic acid, amino-
Synon: METB N: aminoacetic acid
Synon: METB N: Aminoacetic acid
Synon: METB N: Aminoessigsaeure
Synon: METB N: Aminoethanoate
Synon: METB N: aminoethanoic acid
Synon: METB N: G
Synon: METB N: Gly
Synon: METB N: Glycin
Synon: METB N: glycine
Synon: METB N: Glycine
Synon: METB N: Glycocoll
Synon: METB N: Glykokoll
Synon: METB N: Glyzin
Synon: METB N: H2N-CH2-COOH
Synon: METB N: Hgly
Synon: METB N: Leimzucker
Synon: METB CAS: 56-40-6
Synon: METB KEGG: C00037
Synon: METB MAPMAN: glycine
Synon: METB InChI: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
Synon: METB InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4ca0f2ad-18d5-4044-8350-504ffe609b2c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H29NO2Si3
MW: 291,610
CAS#: 5630-82-0
Comment: consensus spectrum of 30 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 277
Num Peaks: 54
 70 14; 72 34; 85 12; 86 403; 87 44; 
 88 21; 89 5; 99 8; 100 224; 101 43; 
 102 27; 103 17; 105 6; 113 7; 114 8; 
 115 11; 116 20; 117 50; 118 9; 119 15; 
 129 6; 130 45; 131 51; 132 15; 133 154; 
 134 22; 135 12; 144 15; 145 5; 150 4; 
 158 21; 159 6; 160 15; 161 4; 172 11; 
 174 1000; 175 198; 176 87; 177 19; 178 4; 
 188 12; 189 5; 190 4; 202 6; 204 6; 
 246 14; 247 5; 248 189; 249 50; 250 25; 
 251 5; 276 59; 277 16; 278 8; 

Name: M000114_A133002-101-xxx_NA_342578,41_TRUE_MDN35_FAME_Butanoic acid, 4-amino- (2TMS)
Synon: MST N: Butanoic acid, 4-amino- (2TMS)
Synon: RI: 342578,41
Synon: RI MDN35 FAME: TRUE
Synon: MST: A133002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A133002-101-xxx_
Synon: MST SEL MASS: 102|232|216|115|247
Synon: METB: M000114_no_preferred
Synon: METB N: 4-aminobutanoic acid
Synon: METB N: 4-Aminobutanoic acid
Synon: METB N: 4-Aminobutyric acid
Synon: METB N: Aminobutyric acid
Synon: METB N: Butyric acid, 4-amino-
Synon: METB N: GABA
Synon: METB N: GABA|4-Aminobutanoic acid
Synon: METB N: GABA|4-Aminobutanoic acid|Piperidic acid
Synon: METB N: gamma-aminobutanoic acid
Synon: METB N: GAMMA-AMINO-BUTANOIC ACID
Synon: METB N: gamma-Aminobuttersaeure
Synon: METB N: gamma-aminobutyric acid
Synon: METB N: gamma-amino-n-butyric acid
Synon: METB N: gamma-Amino-n-butyric acid
Synon: METB N: gamma-Amino-n-Butyric Acid
Synon: METB N: omega-aminobutyric acid
Synon: METB N: piperidic acid
Synon: METB N: piperidinic acid
Synon: METB N: Piperidinic acid
Synon: METB CAS: 56-12-2
Synon: METB KEGG: C00334
Synon: METB MAPMAN: GABA
Synon: METB InChI: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
Synon: METB InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/32614bbc-5c4d-4bd7-894c-8fabe911341e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H25NO2Si2
MW: 247,482
CAS#: 39538-11-9
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 278
Num Peaks: 77
 70 17; 71 11; 72 64; 76 37; 77 34; 
 78 9; 79 22; 80 2; 81 5; 82 8; 
 83 4; 84 29; 85 30; 86 72; 87 32; 
 88 15; 89 6; 90 4; 92 2; 95 1; 
 96 4; 97 5; 98 29; 99 22; 100 149; 
 101 36; 102 1000; 103 110; 104 38; 105 6; 
 109 8; 110 2; 111 3; 112 11; 113 5; 
 114 14; 115 206; 116 58; 117 38; 118 5; 
 119 7; 124 2; 126 3; 128 11; 129 10; 
 130 8; 131 31; 132 10; 133 38; 134 8; 
 135 4; 139 1; 140 13; 141 8; 142 166; 
 143 42; 144 20; 145 6; 146 12; 150 5; 
 156 18; 157 13; 158 10; 159 5; 160 7; 
 174 8; 175 5; 214 4; 216 53; 217 14; 
 218 24; 219 4; 232 72; 233 14; 234 7; 
 246 2; 247 7; 

Name: M000076_A133003-101-xxx_NA_373998,81_TRUE_MDN35_FAME_Maleic acid (2TMS)
Synon: MST N: Maleic acid (2TMS)
Synon: RI: 373998,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A133003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A133003-101-xxx_
Synon: MST SEL MASS: 245|147|170|215
Synon: METB: M000076_Z-_preferred
Synon: METB N: (2Z)-but-2-enedioic acid
Synon: METB N: (Z)-2-butenedioic acid
Synon: METB N: (Z)-butenedioic acid
Synon: METB N: cis-1,2-ethylenedicarboxylic acid
Synon: METB N: cis-but-2-enedioic acid
Synon: METB N: cis-Butenedioic acid
Synon: METB N: H2male
Synon: METB N: maleic acid
Synon: METB N: Maleic acid
Synon: METB N: MALEIC ACID, TBS 2X
Synon: METB N: maleic acid,O,O-TBS
Synon: METB N: toxilic acid
Synon: METB N: Toxilic acid
Synon: METB CAS: 110-16-7
Synon: METB KEGG: C00122
Synon: METB MAPMAN: maleate
Synon: METB InChI: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
Synon: METB InChIKey: VZCYOOQTPOCHFL-UPHRSURJSA-N
Synon: METB CLASS: Acid (Dicarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/46281168-46da-4ea3-abd6-4fc3ee6997b2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H20O4Si2
MW: 260,435
CAS#: 23508-82-9
Comment: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 279
Num Peaks: 57
 70 73; 71 112; 72 162; 76 101; 77 115; 
 82 69; 83 642; 84 261; 85 176; 86 117; 
 87 58; 89 42; 98 150; 99 80; 100 82; 
 101 48; 102 69; 103 85; 105 40; 111 47; 
 113 99; 115 377; 116 51; 117 142; 118 26; 
 119 54; 126 225; 127 53; 128 53; 129 39; 
 131 190; 132 57; 133 456; 134 65; 135 43; 
 142 59; 143 289; 144 45; 145 34; 150 87; 
 155 103; 156 41; 157 80; 158 21; 159 30; 
 170 215; 171 72; 172 22; 173 30; 215 104; 
 216 30; 217 39; 242 70; 245 1000; 246 208; 
 247 95; 248 30; 

Name: M000457_A133004-101-xxx_NA_385978,38_TRUE_MDN35_FAME_Nicotinic acid (1TMS)
Synon: MST N: Nicotinic acid (1TMS)
Synon: RI: 385978,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A133004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A133004-101-xxx_
Synon: MST SEL MASS: 180|136|106|78|195
Synon: METB: M000457_NA_correct
Synon: METB N: 3-carboxypyridine
Synon: METB N: 3-Pyridinecarboxylic acid
Synon: METB N: acide nicotinique
Synon: METB N: acido nicotinico
Synon: METB N: acidum nicotinicum
Synon: METB N: anti-pellagra vitamin
Synon: METB N: beta-pyridinecarboxylic acid
Synon: METB N: m-pyridinecarboxylic acid
Synon: METB N: Niacin
Synon: METB N: nicotinic acid
Synon: METB N: Nicotinic acid
Synon: METB N: Nicotinic Acid
Synon: METB N: Nikotinsaeure
Synon: METB N: P.P. factor
Synon: METB N: pellagra preventive factor
Synon: METB N: PP factor
Synon: METB N: pyridine-3-carboxylic acid
Synon: METB N: pyridine-beta-carboxylic acid
Synon: METB N: vitamin B3
Synon: METB CAS: 59-67-6
Synon: METB KEGG: C00253
Synon: METB MAPMAN: nicotinate
Synon: METB InChI: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
Synon: METB InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
Synon: METB CLASS: Acid (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2213962b-6eee-49b2-b678-169c6a1ee3f4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H13NO2Si
MW: 195,291
CAS#: 25436-37-7
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 280
Num Peaks: 48
 72 19; 76 28; 78 737; 79 62; 83 31; 
 85 3; 86 2; 90 37; 91 4; 92 5; 
 93 11; 94 9; 95 4; 96 3; 97 1; 
 99 1; 104 2; 106 663; 107 48; 108 8; 
 109 10; 110 6; 111 10; 119 1; 120 13; 
 121 2; 122 12; 123 5; 124 1; 132 2; 
 134 7; 136 849; 137 109; 138 33; 139 2; 
 150 5; 151 2; 152 1; 162 5; 164 5; 
 165 2; 180 1000; 181 155; 182 47; 183 5; 
 194 9; 195 39; 196 6; 

Name: M000735_A133007-101-xxx_NA_363535,16_PRED_MDN35_FAME_Decanoic acid, methyl ester (FAME MIX)
Synon: MST N: Decanoic acid, methyl ester (FAME MIX)
Synon: RI: 363535,16
Synon: RI MDN35 FAME: PRED
Synon: MST: A133007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A133007-101-xxx_
Synon: MST SEL MASS: 74|87|143|155|186
Synon: METB: M000735_n-_preferred
Synon: METB N: C10acidMeO
Synon: METB N: Decanoic acid, methyl ester
Synon: METB N: Decanoic acid, methyl ester (FAME MIX)
Synon: METB N: Decanoic acid, methyl ester, n-
Synon: METB CAS: 110-42-9
Synon: METB KEGG: C13823
Synon: METB InChI: InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3
Synon: METB InChIKey: YRHYCMZPEVDGFQ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bb30d0e8-dd7e-4a77-9781-4c29389b3f24.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H22O2
MW: 186,292
CAS#: 110-42-9
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 281
Num Peaks: 60
 70 37; 71 68; 72 7; 76 15; 77 8; 
 79 17; 80 3; 81 36; 82 13; 83 87; 
 84 65; 85 37; 86 3; 87 1000; 88 93; 
 89 7; 91 3; 92 1; 93 6; 94 2; 
 95 21; 96 3; 97 47; 98 36; 99 4; 
 100 5; 101 119; 102 10; 103 1; 107 3; 
 108 1; 109 2; 110 6; 111 11; 112 11; 
 113 2; 114 0; 115 29; 116 5; 121 1; 
 123 0; 125 4; 126 2; 129 74; 130 7; 
 135 2; 137 2; 139 1; 143 228; 144 20; 
 145 1; 152 0; 153 1; 155 98; 156 10; 
 157 37; 158 4; 159 1; 186 14; 187 1; 

Name: M000807_A133008-101-xxx_NA_362025,31_PRED_MDN35_FAME_Pseudotropine (1TMS)
Synon: MST N: Pseudotropine (1TMS)
Synon: RI: 362025,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A133008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A133008-101-xxx_
Synon: MST SEL MASS: 83|96|213|198|184
Synon: METB: M000807_3.beta.-_preferred
Synon: METB N: 8-Azabicyclo[3.2.1]octan-3-ol
Synon: METB N: Pseudotropine
Synon: METB N: Tropanol, 3-beta-
Synon: METB CAS: 135-97-7
Synon: METB KEGG: C02066
Synon: METB InChI: InChI=1S/C7H13NO/c9-7-3-5-1-2-6(4-7)8-5/h5-9H,1-4H2
Synon: METB InChIKey: YYMCYJLIYNNOMK-UHFFFAOYSA-N
Synon: METB CLASS: Alkaloid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2a823406-c23a-4557-b03f-82b0d86886a3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H23NOSi
MW: 213,392
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 282
Num Peaks: 96
 70 74; 71 19; 76 15; 77 45; 78 55; 
 79 26; 80 55; 81 157; 82 1000; 83 939; 
 84 204; 85 52; 86 10; 87 14; 88 12; 
 89 4; 90 2; 91 32; 92 9; 93 23; 
 94 282; 95 85; 96 719; 97 365; 98 45; 
 99 31; 100 6; 101 83; 102 11; 103 18; 
 104 3; 105 2; 106 5; 107 7; 108 35; 
 109 8; 110 12; 111 6; 112 18; 113 11; 
 114 19; 115 31; 116 14; 117 52; 118 6; 
 119 3; 120 4; 122 46; 124 338; 125 37; 
 126 7; 127 16; 128 7; 129 115; 130 22; 
 131 10; 132 6; 133 2; 138 3; 139 2; 
 140 8; 141 10; 142 24; 143 24; 144 16; 
 145 3; 152 3; 153 2; 154 19; 155 9; 
 156 24; 157 11; 158 12; 159 4; 166 2; 
 168 5; 170 56; 171 14; 172 11; 173 2; 
 182 17; 184 310; 185 111; 186 27; 187 5; 
 196 2; 198 248; 199 46; 200 14; 201 2; 
 212 35; 213 155; 214 31; 215 9; 216 1; 
 240 1; 

Name: M000903_A133009-101-xxx_NA_441352,88_TRUE_MDN35_FAME_Hydantoin, 1-methyl- (1TMS)
Synon: MST N: Hydantoin, 1-methyl- (1TMS)
Synon: RI: 441352,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A133009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A133009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000903_NA_correct
Synon: METB N: 1-Methylhydantoin
Synon: METB N: 1-methylimidazolidine-2,4-dione
Synon: METB N: Dioxy-creatinine
Synon: METB N: Hydantoin, 1-methyl-
Synon: METB N: N-methylhydantoin
Synon: METB N: N-Methylimidazolidine-2,4-dione
Synon: METB CAS: 616-04-6
Synon: METB KEGG: C02565
Synon: METB InChI: InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
Synon: METB InChIKey: RHYBFKMFHLPQPH-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/907f7345-e8fd-44e0-9f69-291e53657073.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C7H14N2O2Si
MW: 186,284
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 283
Num Peaks: 139
 70 382; 71 32; 72 303; 76 2; 77 3; 
 78 2; 79 2; 80 0; 81 0; 82 1; 
 83 9; 84 275; 85 45; 86 123; 87 14; 
 88 6; 89 2; 90 0; 91 0; 92 0; 
 93 0; 94 0; 95 0; 96 1; 97 14; 
 98 7; 99 24; 100 1000; 101 93; 102 43; 
 103 2; 104 0; 105 0; 106 0; 110 1; 
 111 2; 112 2; 113 38; 114 10; 115 5; 
 116 3; 117 2; 118 0; 119 0; 120 0; 
 121 0; 122 0; 123 0; 124 0; 125 0; 
 126 1; 127 149; 128 57; 129 13; 130 63; 
 131 7; 132 3; 133 0; 136 0; 138 0; 
 139 0; 140 0; 141 61; 142 9; 143 147; 
 144 19; 145 6; 146 1; 150 0; 151 0; 
 152 0; 153 0; 154 0; 155 2; 156 7; 
 157 2; 158 1; 159 0; 160 0; 161 0; 
 162 0; 163 0; 164 0; 165 0; 166 0; 
 169 3; 170 11; 171 772; 172 102; 173 38; 
 174 3; 175 0; 176 0; 177 0; 178 0; 
 179 0; 180 0; 181 0; 182 0; 183 0; 
 184 0; 185 1; 186 54; 187 8; 188 3; 
 189 0; 190 0; 191 0; 192 0; 193 0; 
 199 0; 200 0; 202 0; 214 0; 215 0; 
 230 0; 243 0; 247 0; 256 0; 258 0; 
 260 0; 275 0; 276 0; 278 0; 287 0; 
 354 0; 472 0; 508 0; 515 0; 521 0; 
 525 0; 534 0; 541 0; 545 0; 570 0; 
 581 0; 589 0; 591 0; 593 0; 

Name: M000904_A133010-101-xxx_NA_375892,16_TRUE_MDN35_FAME_Malonic acid, allyl- (2TMS)
Synon: MST N: Malonic acid, allyl- (2TMS)
Synon: RI: 375892,16
Synon: RI MDN35 FAME: TRUE
Synon: MST: A133010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A133010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000904_NA_correct
Synon: METB N: Allymalonic acid
Synon: METB N: Malonic acid, allyl-
Synon: METB N: Propanedioic acid, 2-(2-propen-1-yl)-
Synon: METB CAS: 2583-25-7
Synon: METB InChI: InChI=1S/C6H8O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2,(H,7,8)(H,9,10)
Synon: METB InChIKey: ZDZVKPXKLLLOOA-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/30b1a547-50f2-4a05-b1ee-72b51dfefe45.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H24O4Si2
MW: 288,488
CAS#: 681819-05-6
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 284
Num Peaks: 209
 70 62; 71 67; 72 221; 76 148; 77 162; 
 78 16; 79 31; 80 35; 81 990; 82 1000; 
 83 142; 84 30; 85 101; 86 16; 87 53; 
 88 10; 89 32; 90 4; 91 7; 92 4; 
 93 15; 94 3; 95 41; 96 11; 97 179; 
 98 52; 99 218; 100 27; 101 41; 102 18; 
 103 65; 104 11; 105 37; 106 5; 107 7; 
 108 454; 109 144; 110 24; 111 320; 112 161; 
 113 77; 114 13; 115 83; 116 23; 117 138; 
 118 19; 119 50; 120 6; 121 5; 122 1; 
 123 4; 124 1; 125 4; 126 89; 127 26; 
 128 9; 129 62; 130 9; 131 175; 132 31; 
 133 497; 134 68; 135 45; 136 4; 137 3; 
 138 13; 139 91; 140 12; 141 11; 142 11; 
 143 88; 144 11; 145 11; 146 8; 150 63; 
 151 22; 152 4; 153 21; 154 54; 155 643; 
 156 111; 157 58; 158 9; 159 10; 160 3; 
 161 5; 162 3; 163 6; 164 2; 165 2; 
 166 1; 167 1; 168 1; 169 34; 170 155; 
 171 508; 172 77; 173 122; 174 19; 175 24; 
 176 4; 177 2; 178 0; 179 0; 180 0; 
 181 1; 182 5; 183 157; 184 23; 185 10; 
 186 2; 187 3; 188 1; 189 5; 190 12; 
 191 9; 192 2; 193 1; 194 0; 195 0; 
 196 0; 197 2; 198 106; 199 17; 200 7; 
 201 10; 202 3; 203 3; 204 2; 205 1; 
 206 1; 207 1; 208 0; 211 0; 212 0; 
 213 9; 214 2; 215 13; 216 6; 217 57; 
 218 11; 219 5; 220 1; 221 1; 222 0; 
 223 0; 224 0; 225 0; 226 0; 227 0; 
 228 0; 229 43; 230 10; 231 5; 232 2; 
 233 17; 234 4; 235 2; 236 1; 237 0; 
 238 0; 239 0; 240 0; 241 0; 242 0; 
 243 43; 244 46; 245 15; 246 5; 247 1; 
 248 23; 249 5; 250 2; 251 1; 252 0; 
 253 0; 254 0; 255 1; 256 0; 257 6; 
 258 2; 259 1; 260 0; 261 0; 262 0; 
 263 0; 264 0; 265 0; 266 0; 271 0; 
 272 0; 273 157; 274 37; 275 16; 276 2; 
 277 0; 278 0; 279 0; 280 0; 288 32; 
 289 8; 290 3; 291 1; 292 0; 293 0; 
 294 0; 308 0; 559 0; 588 0; 

Name: M000872_A133011-101-xxx_NA_365111,22_TRUE_MDN35_FAME_Lumichrome (2MEOX)
Synon: MST N: Lumichrome (2MEOX)
Synon: RI: 365111,22
Synon: RI MDN35 FAME: TRUE
Synon: MST: A133011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A133011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000872_NA_correct
Synon: METB N: 7,8-Dimethylalloxazine
Synon: METB N: 7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione
Synon: METB N: lumichrome
Synon: METB N: Lumichrome
Synon: METB CAS: 1086-80-2
Synon: METB KEGG: C01727
Synon: METB MAPMAN: lumichrome
Synon: METB InChI: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
Synon: METB InChIKey: ZJTJUVIJVLLGSP-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c8aad2b4-640d-4e6b-9fdc-81d3e1cb8c42.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H16N6O2
MW: 300,317
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 285
Num Peaks: 328
 70 80; 71 43; 72 102; 76 43; 77 854; 
 78 127; 79 42; 80 4; 81 19; 82 4; 
 83 9; 84 38; 85 40; 86 687; 87 71; 
 88 106; 89 14; 90 42; 91 52; 92 9; 
 93 3; 94 1; 95 1; 96 4; 97 37; 
 98 5; 99 18; 100 349; 101 110; 102 43; 
 103 12; 104 26; 105 6; 106 6; 107 12; 
 108 14; 109 5; 110 133; 111 9; 112 11; 
 113 27; 114 25; 115 18; 116 29; 117 27; 
 118 96; 119 23; 120 13; 121 5; 122 5; 
 123 2; 124 2; 125 1; 126 3; 127 7; 
 128 4; 129 34; 130 120; 131 28; 132 15; 
 133 35; 134 979; 135 122; 136 41; 137 4; 
 138 12; 139 3; 140 58; 141 3; 142 2; 
 143 81; 144 15; 145 5; 146 14; 150 2; 
 151 2; 152 1; 153 1; 154 1; 155 1; 
 156 3; 157 2; 158 8; 159 3; 160 27; 
 161 6; 162 4; 163 1; 164 1; 165 14; 
 166 3; 167 1; 168 1; 169 1; 170 3; 
 171 1; 172 54; 173 12; 174 202; 175 40; 
 176 18; 177 3; 178 30; 179 5; 180 4; 
 181 3; 182 1; 183 2; 184 1000; 185 110; 
 186 68; 187 12; 188 5; 189 1; 190 1; 
 191 0; 192 1; 193 2; 194 0; 195 0; 
 197 2; 198 4; 199 1; 200 13; 201 4; 
 202 1; 203 3; 204 1; 205 0; 211 0; 
 212 0; 213 0; 214 0; 215 1; 216 0; 
 220 0; 221 0; 222 0; 223 0; 224 0; 
 225 0; 226 0; 227 57; 228 8; 229 3; 
 230 0; 231 0; 232 0; 233 0; 234 0; 
 235 0; 236 0; 237 0; 238 0; 239 0; 
 240 0; 241 0; 242 0; 243 0; 244 0; 
 245 0; 246 0; 247 0; 248 0; 249 0; 
 250 0; 251 0; 252 0; 253 0; 254 0; 
 255 0; 256 0; 257 0; 258 0; 259 0; 
 260 0; 261 0; 262 0; 265 0; 266 0; 
 267 0; 269 2; 270 0; 271 0; 272 0; 
 273 0; 280 1; 281 0; 282 0; 283 0; 
 284 1; 285 191; 286 40; 287 17; 288 2; 
 289 1; 290 0; 291 0; 292 0; 294 0; 
 295 0; 299 0; 300 6; 301 1; 302 1; 
 303 0; 304 0; 305 0; 306 0; 307 0; 
 308 0; 320 0; 321 0; 322 0; 323 0; 
 324 0; 325 0; 333 0; 334 0; 337 0; 
 338 0; 340 0; 343 0; 345 0; 353 0; 
 354 0; 356 0; 361 0; 363 0; 365 0; 
 366 0; 367 0; 373 0; 383 0; 385 0; 
 386 0; 389 0; 395 0; 398 0; 419 0; 
 420 0; 422 0; 428 0; 429 0; 432 0; 
 433 0; 435 0; 436 0; 438 0; 446 0; 
 450 0; 452 0; 453 0; 454 0; 456 0; 
 461 0; 463 0; 464 0; 466 0; 467 0; 
 470 0; 471 0; 473 0; 474 0; 475 0; 
 476 0; 478 0; 481 0; 482 0; 489 0; 
 490 0; 491 0; 492 0; 493 0; 495 0; 
 496 0; 498 0; 500 0; 501 0; 506 0; 
 508 0; 509 0; 510 0; 512 0; 515 0; 
 516 0; 519 0; 523 0; 525 0; 527 0; 
 528 0; 529 0; 532 0; 533 0; 534 0; 
 537 0; 539 0; 540 0; 541 0; 542 0; 
 544 0; 545 0; 547 0; 548 0; 551 0; 
 554 0; 556 0; 559 0; 560 0; 562 0; 
 563 0; 564 0; 565 0; 567 0; 568 0; 
 569 0; 570 0; 571 0; 574 0; 578 0; 
 579 0; 583 0; 584 0; 585 0; 588 0; 
 591 0; 593 0; 598 0; 

Name: M000905_A133012-101-xxx_NA_332537,47_TRUE_MDN35_FAME_Propane-1,3-diol, 2-hydroxymethyl- (3TMS)
Synon: MST N: Propane-1,3-diol, 2-hydroxymethyl- (3TMS)
Synon: RI: 332537,47
Synon: RI MDN35 FAME: TRUE
Synon: MST: A133012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A133012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000905_NA_correct
Synon: METB N: 2-Hydroxymethyl-1,3-propanediol
Synon: METB N: Propane-1,3-diol, 2-hydroxymethyl-
Synon: METB N: Trimethylolmethane
Synon: METB CAS: 4704-94-3
Synon: METB InChI: InChI=1S/C4H10O3/c5-1-4(2-6)3-7/h4-7H,1-3H2
Synon: METB InChIKey: SFRDXVJWXWOTEW-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5e888d2d-a998-4170-878b-a0985a9bc716.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H34O3Si3
MW: 322,664
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 286
Num Peaks: 272
 70 8; 71 19; 72 46; 76 8; 80 0; 
 81 1; 82 0; 83 2; 85 16; 86 2; 
 87 13; 88 8; 89 20; 90 2; 91 4; 
 92 1; 93 0; 94 1; 95 1; 96 1; 
 97 2; 98 1; 99 22; 100 3; 101 31; 
 102 8; 103 752; 104 67; 105 33; 106 2; 
 107 1; 108 0; 109 1; 110 0; 111 4; 
 112 1; 113 14; 114 5; 115 42; 116 98; 
 117 31; 118 7; 119 29; 120 4; 121 2; 
 122 0; 123 0; 124 0; 125 1; 126 0; 
 127 16; 128 3; 129 1000; 130 127; 131 97; 
 132 12; 133 246; 134 28; 135 18; 136 2; 
 137 1; 138 1; 139 0; 140 0; 141 1; 
 142 262; 143 71; 144 16; 145 8; 146 3; 
 150 8; 151 3; 152 0; 153 0; 154 0; 
 155 0; 156 0; 157 2; 158 1; 159 8; 
 160 3; 161 6; 162 1; 163 12; 164 2; 
 165 2; 166 1; 167 1; 168 0; 169 0; 
 170 0; 171 1; 172 1; 173 4; 174 3; 
 175 5; 176 2; 177 109; 178 19; 179 9; 
 180 1; 181 1; 182 0; 183 0; 185 1; 
 186 0; 187 1; 188 1; 189 105; 190 19; 
 191 134; 192 24; 193 12; 194 2; 195 1; 
 196 0; 197 0; 198 0; 199 0; 200 0; 
 201 2; 202 7; 203 6; 204 8; 205 7; 
 206 2; 207 8; 208 2; 209 1; 210 0; 
 211 0; 212 0; 215 0; 216 0; 217 97; 
 218 21; 219 14; 220 2; 221 16; 222 4; 
 223 2; 224 1; 225 0; 226 0; 227 0; 
 228 0; 229 0; 230 1; 231 5; 232 101; 
 233 22; 234 9; 235 1; 236 0; 237 0; 
 238 0; 242 0; 243 0; 244 0; 245 0; 
 246 0; 248 0; 249 0; 250 0; 251 0; 
 254 0; 256 0; 258 0; 259 0; 261 0; 
 262 0; 263 0; 264 0; 265 0; 266 0; 
 269 0; 271 0; 272 0; 275 0; 276 0; 
 277 1; 278 0; 279 0; 280 0; 282 0; 
 283 0; 284 0; 286 0; 287 0; 288 0; 
 289 0; 291 0; 293 0; 295 0; 297 0; 
 302 0; 304 0; 305 0; 306 0; 307 10; 
 308 3; 309 1; 310 0; 315 0; 318 0; 
 319 0; 321 0; 322 0; 325 0; 328 0; 
 331 0; 332 0; 334 0; 337 0; 338 0; 
 339 0; 343 0; 349 0; 350 0; 351 0; 
 352 0; 354 0; 365 0; 367 0; 386 0; 
 388 0; 394 0; 401 0; 405 0; 414 0; 
 417 0; 418 0; 421 0; 422 0; 429 0; 
 435 0; 438 0; 440 0; 443 0; 444 0; 
 446 0; 448 0; 466 0; 477 0; 493 0; 
 495 0; 496 0; 498 0; 508 0; 509 0; 
 514 0; 517 0; 521 0; 523 0; 526 0; 
 532 0; 538 0; 541 0; 545 0; 546 0; 
 548 0; 552 0; 567 0; 574 0; 577 0; 
 578 0; 584 0; 586 0; 587 0; 597 0; 
 598 0; 599 0; 

Name: M000536_A133013-101-xxx_NA_360692,88_TRUE_MDN35_FAME_Phenethylamine (1TMS)
Synon: MST N: Phenethylamine (1TMS)
Synon: RI: 360692,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A133013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A133013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000536_no_correct
Synon: METB N: 2-Phenethylamine
Synon: METB N: 2-phenylethanamine
Synon: METB N: 2-phenylethylamine
Synon: METB N: benzeneethanamine
Synon: METB N: beta-aminoethylbenzene
Synon: METB N: beta-phenethylamine
Synon: METB N: beta-Phenylethylamine
Synon: METB N: Ethanamine, 2-phenyl-
Synon: METB N: Ethane, 1-phenyl-2-amino-
Synon: METB N: Phenethylamine
Synon: METB N: Phenylethylamine
Synon: METB CAS: 64-04-0
Synon: METB KEGG: C05332
Synon: METB InChI: InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
Synon: METB InChIKey: BHHGXPLMPWCGHP-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/785bc8de-0b79-413d-916d-fa7c541b4810.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H19NSi
MW: 193,361
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 287
Num Peaks: 19
 72 22; 77 124; 78 42; 79 100; 86 50; 
 89 12; 91 252; 92 8; 100 48; 101 15; 
 102 1000; 103 163; 104 145; 105 192; 116 10; 
 121 14; 161 4; 178 95; 179 2; 

Name: M000000_A133015-101-xxx_NA_366999,56_PRED_MDN35_FAME_D133273
Synon: MST N: D133273
Synon: RI: 366999,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A133015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A133015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8c3a142c-f44d-4c33-969a-f4fbe7be4d01.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 288
Num Peaks: 98
 70 50; 71 27; 72 113; 76 64; 77 157; 
 78 18; 79 14; 82 12; 83 5; 84 33; 
 85 31; 86 264; 87 22; 88 37; 89 1000; 
 90 96; 91 78; 92 4; 97 2; 98 38; 
 99 28; 100 242; 101 45; 102 31; 103 9; 
 104 32; 105 7; 107 4; 110 10; 111 8; 
 112 22; 113 83; 114 31; 115 113; 116 73; 
 117 23; 118 17; 119 34; 120 2; 126 15; 
 127 10; 128 33; 129 31; 130 54; 131 31; 
 132 4; 133 56; 134 157; 135 16; 136 2; 
 138 2; 140 71; 141 47; 142 4; 143 7; 
 144 5; 145 5; 146 11; 155 6; 156 6; 
 157 6; 158 27; 160 9; 163 6; 171 15; 
 172 22; 174 34; 175 4; 184 156; 185 18; 
 186 26; 187 31; 188 10; 213 18; 215 6; 
 227 6; 228 2; 229 18; 230 184; 231 39; 
 232 14; 245 2; 261 16; 262 2; 276 26; 
 277 4; 278 5; 284 5; 285 29; 286 2; 
 323 2; 358 2; 369 4; 419 2; 480 2; 
 506 2; 584 2; 598 2; 

Name: M000000_A133016-101-xxx_NA_370902,56_PRED_MDN35_FAME_NA133016
Synon: MST N: NA133016
Synon: RI: 370902,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A133016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A133016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0be1aad5-4681-4f1a-bbd1-66a1b2901a0c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 289
Num Peaks: 467
 70 13; 72 22; 76 15; 77 10; 78 15; 
 79 14; 80 9; 81 83; 82 8; 83 13; 
 84 53; 85 10; 86 8; 87 2; 88 51; 
 89 1000; 90 88; 91 45; 92 5; 93 147; 
 94 33; 95 65; 96 7; 97 16; 99 7; 
 100 28; 101 3; 102 2; 103 69; 104 10; 
 105 4; 106 15; 107 18; 108 8; 109 13; 
 110 8; 111 11; 112 2; 113 2; 114 10; 
 115 2; 116 1; 119 86; 120 9; 121 6; 
 122 10; 123 3; 124 5; 125 11; 126 4; 
 127 1; 130 1; 132 1; 133 1; 134 1; 
 135 0; 136 20; 137 4; 138 34; 139 8; 
 140 2; 141 2; 142 0; 144 1; 145 0; 
 150 2; 151 12; 152 11; 153 5; 154 28; 
 155 5; 158 0; 159 0; 160 0; 161 0; 
 162 1; 163 0; 164 0; 165 0; 166 19; 
 167 11; 168 10; 169 14; 170 2; 171 0; 
 172 0; 173 0; 177 0; 178 0; 179 0; 
 180 4; 181 32; 182 42; 183 5; 184 4; 
 185 0; 187 0; 188 0; 189 0; 190 0; 
 192 1; 193 0; 194 0; 195 1; 196 122; 
 197 21; 198 7; 199 0; 200 0; 201 0; 
 202 0; 203 0; 204 0; 205 0; 206 0; 
 207 0; 208 0; 209 0; 210 4; 211 1; 
 212 149; 213 24; 214 7; 215 0; 217 0; 
 218 0; 220 0; 221 0; 224 0; 225 0; 
 226 0; 227 64; 228 10; 229 4; 230 1; 
 232 0; 233 0; 235 0; 236 0; 237 0; 
 238 0; 239 0; 240 0; 241 0; 242 0; 
 243 0; 244 0; 245 0; 248 0; 249 0; 
 250 1; 251 0; 252 0; 253 0; 254 0; 
 255 0; 256 0; 257 0; 258 0; 259 0; 
 260 0; 261 0; 263 0; 264 0; 265 0; 
 266 0; 267 0; 268 0; 269 0; 270 0; 
 271 0; 272 0; 273 0; 274 0; 275 0; 
 276 0; 278 0; 280 0; 281 0; 282 0; 
 283 0; 284 0; 286 0; 287 0; 288 0; 
 289 0; 290 0; 291 0; 292 0; 293 0; 
 294 1; 295 0; 296 0; 298 0; 299 0; 
 300 0; 301 0; 302 0; 303 0; 304 0; 
 305 0; 306 0; 307 0; 308 0; 309 0; 
 310 0; 311 0; 313 0; 314 0; 315 0; 
 316 0; 317 0; 318 0; 319 0; 320 0; 
 321 0; 322 0; 323 0; 324 0; 325 0; 
 326 0; 327 0; 328 0; 329 0; 330 0; 
 331 0; 333 0; 334 0; 335 0; 336 0; 
 337 0; 338 0; 339 0; 340 0; 341 0; 
 342 0; 343 0; 345 0; 346 0; 347 0; 
 348 0; 349 0; 350 0; 351 0; 352 0; 
 354 0; 355 0; 356 0; 357 0; 358 0; 
 359 0; 360 0; 361 0; 362 0; 363 0; 
 364 0; 365 0; 366 0; 368 0; 369 0; 
 370 0; 371 0; 372 0; 374 0; 375 0; 
 376 0; 377 0; 378 0; 379 0; 380 0; 
 381 0; 382 0; 383 0; 384 0; 385 0; 
 386 0; 387 0; 388 0; 389 0; 390 0; 
 391 0; 392 0; 393 0; 394 0; 395 0; 
 396 0; 397 0; 398 0; 399 0; 400 0; 
 401 0; 402 0; 404 0; 405 0; 406 0; 
 407 0; 408 0; 410 0; 411 0; 412 0; 
 413 0; 414 0; 415 0; 416 0; 417 0; 
 418 0; 420 0; 422 0; 423 0; 424 0; 
 425 0; 426 0; 428 0; 429 0; 430 0; 
 431 0; 432 0; 433 0; 434 0; 435 0; 
 436 0; 437 0; 439 0; 440 0; 441 0; 
 442 0; 443 0; 444 0; 445 0; 446 0; 
 447 0; 448 0; 449 0; 451 0; 452 0; 
 453 0; 454 0; 455 0; 456 0; 457 0; 
 458 0; 459 0; 460 0; 461 0; 462 0; 
 463 0; 464 0; 465 0; 466 0; 467 0; 
 470 0; 471 0; 472 0; 473 0; 474 0; 
 475 0; 476 0; 477 0; 479 0; 480 0; 
 481 0; 483 0; 484 0; 485 0; 486 0; 
 487 0; 488 0; 489 0; 490 0; 491 0; 
 492 0; 493 0; 494 0; 495 0; 496 0; 
 497 0; 498 0; 499 0; 500 0; 501 0; 
 502 0; 503 0; 504 0; 505 0; 507 0; 
 508 0; 509 0; 510 0; 511 0; 512 0; 
 513 0; 514 0; 515 0; 516 0; 517 0; 
 518 0; 519 0; 520 0; 521 0; 522 0; 
 523 0; 524 0; 525 0; 526 0; 527 0; 
 529 0; 531 0; 532 0; 533 0; 535 0; 
 536 0; 537 0; 538 0; 539 0; 540 0; 
 541 0; 542 0; 543 0; 544 0; 545 0; 
 546 0; 548 0; 549 0; 550 0; 551 0; 
 553 0; 554 0; 555 0; 556 0; 557 0; 
 558 0; 559 0; 560 0; 561 0; 562 0; 
 563 0; 564 0; 566 0; 568 0; 569 0; 
 570 0; 571 0; 572 0; 573 0; 574 0; 
 575 0; 576 0; 577 0; 579 0; 580 1; 
 581 0; 582 0; 584 0; 585 0; 586 0; 
 587 0; 588 0; 589 0; 591 0; 592 0; 
 593 0; 595 0; 596 0; 597 0; 598 0; 
 599 0; 600 0; 

Name: M000074_A134001-101-xxx_NA_365265,25_TRUE_MDN35_FAME_Succinic acid (2TMS)
Synon: MST N: Succinic acid (2TMS)
Synon: RI: 365265,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A134001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A134001-101-xxx_
Synon: MST SEL MASS: 247|172|147|262|129
Synon: METB: M000074_no_preferred
Synon: METB N: 1,2-ethanedicarboxylic acid
Synon: METB N: acide butanedioique
Synon: METB N: acide succinique
Synon: METB N: acidum succinicum
Synon: METB N: amber acid
Synon: METB N: asuccin
Synon: METB N: Bernsteinsaeure
Synon: METB N: Butandisaeure
Synon: METB N: butanedioic acid
Synon: METB N: Butanedioic acid
Synon: METB N: Butanedionic acid
Synon: METB N: Ethylenesuccinic acid
Synon: METB N: HOOC-CH2-CH2-COOH
Synon: METB N: spirit of amber
Synon: METB N: succinic acid
Synon: METB N: Succinic acid
Synon: METB N: Succinic-D4 acid
Synon: METB CAS: 110-15-6
Synon: METB KEGG: C00042
Synon: METB MAPMAN: succinate
Synon: METB InChI: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
Synon: METB InChIKey: KDYFGRWQOYBRFD-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Dicarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1f4c55c2-6f41-4b79-b994-aacdf9d87c19.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H22O4Si2
MW: 262,451
CAS#: 40309-57-7
Comment: consensus spectrum of 31 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 292
Num Peaks: 44
 70 73; 71 110; 72 327; 76 263; 77 210; 
 85 138; 86 146; 87 81; 88 42; 89 94; 
 99 67; 101 77; 103 73; 105 43; 113 106; 
 114 20; 115 133; 116 223; 117 154; 119 42; 
 128 41; 129 797; 130 116; 131 232; 132 46; 
 133 405; 134 56; 135 42; 143 57; 145 70; 
 150 115; 151 35; 157 50; 163 38; 172 493; 
 173 266; 174 58; 175 38; 203 37; 218 86; 
 247 1000; 248 185; 249 89; 262 45; 

Name: M000000_A134002-101-xxx_NA_362641,16_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 362641,16
Synon: RI MDN35 FAME: PRED
Synon: MST: A134002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A134002-101-xxx_
Synon: MST SEL MASS: 261|147|217|276
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/11ac274a-3db3-4499-8bfc-e266924ce00e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 293
Num Peaks: 20
 70 213; 72 164; 99 179; 117 182; 129 292; 
 133 189; 143 392; 145 86; 150 133; 158 91; 
 159 86; 186 250; 187 113; 204 191; 217 836; 
 218 118; 219 78; 232 264; 261 1000; 262 200; 

Name: M000000_A134006-101-xxx_NA_371794,09_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 371794,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A134006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A134006-101-xxx_
Synon: MST SEL MASS: 100|143|171|186|75
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c589d6f0-9d33-496d-bd90-5198d573ccfe.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 294
Num Peaks: 24
 70 750; 71 250; 72 625; 76 125; 77 125; 
 78 125; 79 1000; 85 125; 86 125; 89 125; 
 100 1000; 101 125; 102 125; 116 125; 125 125; 
 127 125; 129 125; 130 125; 131 125; 143 500; 
 144 125; 171 125; 186 125; 207 125; 

Name: M000029_A134007-101-xxx_NA_372837,38_PRED_MDN35_FAME_Proline (1TMS) (1TFA)
Synon: MST N: Proline (1TMS) (1TFA)
Synon: RI: 372837,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A134007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A134007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000029_L-_preferred
Synon: METB N: (-)-(S)-proline
Synon: METB N: (-)-2-pyrrolidinecarboxylic acid
Synon: METB N: (-)-proline
Synon: METB N: (2S)-pyrrolidine-2-carboxylic acid
Synon: METB N: (S)-2-carboxypyrrolidine
Synon: METB N: (S)-2-pyrrolidinecarboxylic acid
Synon: METB N: (S)-pyrrolidine-2-carboxylic acid
Synon: METB N: (S)-Pyrrolidine-2-carboxylic acid
Synon: METB N: 2-Pyrrolidinecarboxylic acid
Synon: METB N: L-(-)-proline
Synon: METB N: L-alpha-pyrrolidinecarboxylic acid
Synon: METB N: L-Prolin
Synon: METB N: L-proline
Synon: METB N: L-Proline
Synon: METB N: L-pyrrolidine-2-carboxylic acid
Synon: METB N: P
Synon: METB N: prolina
Synon: METB N: Proline
Synon: METB N: PROLINE
Synon: METB N: Proline, L-
Synon: METB N: prolinum
Synon: METB N: Pyrrolidine-2-carboxylic acid, L-
Synon: METB CAS: 147-85-3
Synon: METB KEGG: C00148
Synon: METB MAPMAN: proline
Synon: METB InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
Synon: METB InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b709af95-79ad-4b1c-8524-599ac11f83e5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H16F3NO3Si
MW: 283,320
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 295
Num Peaks: 364
 70 331; 71 592; 72 141; 76 62; 77 707; 
 78 108; 79 72; 80 68; 81 24; 82 7; 
 84 44; 85 155; 86 21; 87 1; 88 6; 
 89 15; 90 7; 91 289; 92 13; 93 4; 
 94 52; 95 1; 96 521; 97 41; 98 110; 
 99 49; 100 158; 101 17; 102 13; 103 27; 
 104 194; 105 4; 106 8; 107 3; 108 10; 
 109 6; 111 7; 113 1; 114 3; 116 135; 
 117 15; 118 21; 119 52; 120 45; 121 38; 
 122 6; 123 11; 124 13; 125 4; 126 28; 
 127 15; 128 80; 129 13; 130 8; 131 6; 
 133 10; 136 1; 137 15; 138 1; 139 23; 
 140 4; 141 17; 142 142; 143 79; 144 45; 
 145 17; 146 344; 153 7; 154 7; 156 4; 
 157 3; 158 13; 159 7; 160 6; 163 4; 
 164 4; 165 34; 166 1000; 167 59; 168 3; 
 169 3; 170 534; 171 63; 172 20; 173 11; 
 174 3; 175 3; 176 3; 178 1; 180 6; 
 181 13; 182 11; 183 45; 184 11; 185 4; 
 186 13; 187 3; 190 131; 191 3; 192 3; 
 195 7; 196 17; 198 3; 199 1; 200 1; 
 201 1; 202 1; 204 17; 205 3; 209 10; 
 210 8; 212 10; 213 11; 214 1; 216 10; 
 217 10; 218 13; 221 1; 222 7; 223 3; 
 224 4; 226 7; 230 3; 233 4; 234 6; 
 235 18; 236 10; 237 1; 239 106; 240 45; 
 242 1; 244 3; 247 1; 249 3; 250 4; 
 251 6; 252 4; 253 25; 254 4; 256 3; 
 257 4; 258 6; 259 8; 264 6; 265 1; 
 267 4; 268 254; 269 23; 271 8; 273 8; 
 274 1; 275 1; 276 7; 277 6; 278 4; 
 281 1; 283 10; 286 11; 287 3; 289 6; 
 291 7; 293 7; 294 8; 295 3; 297 1; 
 300 1; 301 1; 302 1; 303 1; 304 6; 
 308 7; 309 3; 310 4; 311 3; 313 8; 
 314 6; 315 6; 316 13; 318 1; 319 6; 
 324 1; 325 24; 326 4; 327 4; 329 4; 
 330 7; 331 7; 332 6; 333 3; 335 1; 
 337 6; 339 1; 341 1; 344 3; 345 14; 
 346 13; 347 4; 349 1; 350 3; 351 8; 
 352 1; 355 1; 356 10; 357 1; 358 3; 
 359 6; 360 10; 363 1; 364 3; 366 18; 
 367 6; 368 3; 369 1; 371 1; 372 1; 
 374 1; 375 1; 377 20; 378 3; 379 3; 
 380 1; 382 7; 383 6; 384 1; 386 4; 
 388 1; 389 1; 391 6; 392 3; 393 1; 
 394 11; 395 7; 396 7; 397 3; 398 1; 
 399 3; 401 7; 403 6; 404 1; 405 1; 
 406 1; 407 8; 408 3; 409 4; 410 1; 
 411 7; 412 1; 414 1; 415 13; 417 7; 
 418 6; 419 4; 420 1; 421 8; 423 1; 
 424 14; 427 1; 429 8; 431 8; 434 1; 
 436 13; 437 6; 440 3; 441 1; 442 7; 
 444 3; 445 23; 447 3; 448 6; 449 17; 
 450 3; 451 1; 453 13; 455 15; 456 1; 
 458 4; 459 14; 463 6; 464 3; 467 3; 
 468 6; 469 1; 470 4; 471 7; 472 1; 
 473 7; 476 1; 477 1; 478 4; 479 3; 
 480 4; 481 3; 482 3; 483 8; 484 1; 
 485 7; 486 4; 489 6; 491 13; 492 7; 
 496 8; 497 3; 500 6; 502 17; 505 18; 
 506 11; 507 3; 510 3; 511 8; 512 3; 
 514 3; 518 7; 519 4; 521 1; 522 7; 
 523 24; 524 8; 525 6; 527 3; 534 1; 
 535 1; 536 6; 537 17; 539 4; 541 3; 
 542 7; 544 4; 545 7; 546 8; 549 7; 
 551 3; 552 3; 553 3; 555 4; 556 13; 
 563 11; 565 1; 566 6; 567 7; 569 6; 
 570 4; 571 4; 572 6; 573 14; 574 1; 
 577 1; 578 6; 579 1; 581 6; 582 3; 
 583 1; 585 11; 586 3; 587 6; 588 4; 
 589 4; 590 17; 591 3; 593 4; 594 6; 
 596 3; 597 4; 598 4; 599 7; 

Name: M000186_A134008-101-xxx_NA_374160,31_PRED_MDN35_FAME_Putrescine (2TMS)
Synon: MST N: Putrescine (2TMS)
Synon: RI: 374160,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A134008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A134008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000186_no_correct
Synon: METB N: 1,4-Butanediamine
Synon: METB N: 1,4-butylenediamine
Synon: METB N: 1,4-DIAMINOBUTANE
Synon: METB N: 1,4-tetramethylenediamine
Synon: METB N: Butane, 1,4-diamino-
Synon: METB N: butane-1,4-diamine
Synon: METB N: butylenediamine
Synon: METB N: H2N(CH2)4NH2
Synon: METB N: Putrescin
Synon: METB N: putrescina
Synon: METB N: putrescine
Synon: METB N: Putrescine
Synon: METB N: Putreszin
Synon: METB N: Tetramethylendiamin
Synon: METB N: Tetramethylenediamine
Synon: METB CAS: 110-60-1
Synon: METB KEGG: C00134
Synon: METB MAPMAN: putrescine
Synon: METB InChI: InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
Synon: METB InChIKey: KIDHWZJUCRJVML-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Poly)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8a0edf16-21e2-4942-bda4-6274efa6c299.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H28N2Si2
MW: 232,514
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 296
Num Peaks: 83
 70 1000; 71 61; 72 45; 76 3; 84 25; 
 85 16; 86 632; 87 60; 88 14; 90 23; 
 91 2; 92 1; 97 1; 98 24; 99 22; 
 100 344; 101 45; 102 31; 109 0; 112 5; 
 113 4; 114 28; 115 15; 116 32; 117 22; 
 118 4; 126 1; 127 0; 128 96; 129 21; 
 130 109; 131 28; 132 19; 133 2; 135 1; 
 140 2; 142 123; 143 28; 144 2; 146 118; 
 154 0; 158 1; 159 30; 161 1; 162 0; 
 167 0; 170 1; 172 35; 173 3; 174 682; 
 175 126; 176 52; 177 1; 178 0; 188 0; 
 189 0; 193 1; 196 1; 217 39; 218 1; 
 219 2; 232 1; 255 0; 329 2; 348 1; 
 355 0; 373 1; 394 0; 412 1; 432 0; 
 438 2; 448 0; 470 1; 471 0; 483 1; 
 487 0; 491 1; 499 3; 511 0; 512 0; 
 521 1; 529 1; 532 0; 

Name: M000000_A134010-101-xxx_NA_371103,25_PRED_MDN35_FAME_5-Aminopentanoic-acid_2TMS
Synon: MST N: 5-Aminopentanoic-acid_2TMS
Synon: RI: 371103,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A134010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A134010-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/22f013eb-d1a5-4c5c-a2f9-e1bf812d0707.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 297
Num Peaks: 87
 70 10; 71 26; 72 75; 76 45; 77 29; 
 80 3; 81 6; 82 36; 83 198; 84 16; 
 85 26; 86 10; 87 68; 88 13; 89 23; 
 90 3; 91 3; 95 3; 97 10; 99 68; 
 100 10; 101 114; 102 10; 103 208; 104 29; 
 105 16; 111 3; 112 10; 113 39; 114 3; 
 115 101; 116 195; 117 65; 118 13; 119 19; 
 127 6; 128 3; 129 140; 130 23; 131 101; 
 132 19; 133 166; 134 13; 135 16; 142 3; 
 143 6; 144 3; 145 16; 150 68; 151 23; 
 152 3; 155 3; 156 10; 157 435; 158 65; 
 159 39; 160 3; 161 3; 162 3; 163 3; 
 164 3; 169 3; 170 3; 171 58; 172 214; 
 173 49; 174 13; 175 6; 177 3; 189 6; 
 203 68; 204 62; 205 36; 206 10; 207 6; 
 217 13; 218 3; 231 123; 232 23; 233 13; 
 246 3; 247 1000; 248 247; 249 120; 250 13; 
 251 3; 262 6; 

Name: M000000_A134011-101-xxx_NA_366439,78_PRED_MDN35_FAME_5-Hydroxypentanoic-acid_2TMS
Synon: MST N: 5-Hydroxypentanoic-acid_2TMS
Synon: RI: 366439,78
Synon: RI MDN35 FAME: PRED
Synon: MST: A134011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A134011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fee21554-2f2d-4e4c-bc19-374b7d2fe6d8.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 298
Num Peaks: 107
 70 29; 71 54; 72 112; 76 62; 77 133; 
 78 42; 79 79; 80 8; 81 17; 82 50; 
 83 258; 84 29; 85 46; 86 21; 87 75; 
 88 21; 89 33; 90 8; 91 21; 92 4; 
 93 79; 94 8; 95 29; 96 8; 97 21; 
 98 12; 99 62; 100 25; 101 108; 102 25; 
 103 250; 104 29; 105 29; 106 8; 107 17; 
 108 4; 109 4; 110 8; 111 8; 112 12; 
 113 46; 114 8; 115 100; 116 217; 117 92; 
 118 21; 119 21; 120 4; 121 4; 126 8; 
 127 38; 128 12; 129 175; 130 58; 131 117; 
 132 21; 133 192; 134 67; 135 25; 136 4; 
 142 4; 143 12; 144 4; 145 29; 150 71; 
 151 33; 152 4; 153 4; 155 4; 157 500; 
 158 67; 159 38; 160 4; 161 4; 162 4; 
 163 8; 171 62; 172 212; 173 54; 174 12; 
 175 8; 176 4; 177 4; 184 12; 189 12; 
 191 8; 193 4; 203 71; 204 71; 205 33; 
 206 8; 207 29; 208 4; 209 4; 217 12; 
 218 4; 219 4; 231 112; 232 25; 233 8; 
 247 1000; 248 225; 249 100; 250 12; 251 4; 
 262 4; 281 4; 

Name: M001225_A134016-101-xxx_NA_373321,84_PRED_MDN35_FAME_2,5-Piperazinedione,3,6-dimethyl- (2TMS) MP
Synon: MST N: 2,5-Piperazinedione,3,6-dimethyl- (2TMS) MP
Synon: RI: 373321,84
Synon: RI MDN35 FAME: PRED
Synon: MST: A134016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A134016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001225_DL-meso-_correct
Synon: METB N: 2,5-Piperazinedione, 3,6-dimethyl-
Synon: METB N: 3,6-Dimethyl-2,5-piperazinedione
Synon: METB N: Alanine anhydride
Synon: METB InChI: InChI=1S/C6H10N2O2/c1-3-5(9)8-4(2)6(10)7-3/h3-4H,1-2H3,(H,7,10)(H,8,9)
Synon: METB InChIKey: WWISPHBAYBECQZ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/84c4f2fb-6717-4b4d-a9fa-5aef753b7993.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H26N2O2Si2
MW: 286,518
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 303
Num Peaks: 178
 70 353; 71 86; 72 227; 76 37; 77 28; 
 78 9; 79 20; 80 69; 81 63; 82 91; 
 83 19; 84 125; 85 59; 86 120; 87 22; 
 88 8; 89 8; 90 2; 91 2; 92 2; 
 93 4; 94 4; 95 5; 96 10; 97 13; 
 98 58; 99 53; 100 1000; 101 226; 102 67; 
 103 124; 104 12; 105 16; 106 7; 107 6; 
 108 2; 109 3; 110 6; 111 13; 112 29; 
 113 151; 114 176; 115 259; 116 105; 117 47; 
 118 8; 119 5; 120 21; 121 5; 122 1; 
 123 2; 124 5; 125 10; 126 14; 127 82; 
 128 461; 129 881; 130 314; 131 122; 132 27; 
 133 43; 134 7; 135 4; 137 1; 138 3; 
 139 3; 140 29; 141 16; 142 170; 143 347; 
 144 88; 145 19; 146 3; 150 1; 151 2; 
 152 3; 153 6; 154 37; 155 35; 156 444; 
 157 64; 158 42; 159 5; 160 2; 163 1; 
 165 1; 166 2; 167 15; 168 7; 169 19; 
 170 199; 171 240; 172 44; 173 11; 174 6; 
 175 6; 179 1; 180 2; 181 38; 182 8; 
 183 53; 184 11; 185 5; 186 3; 187 1; 
 188 13; 189 2; 190 1; 193 1; 194 1; 
 195 8; 196 4; 197 64; 198 16; 199 38; 
 200 8; 201 3; 202 1; 209 1; 210 2; 
 211 5; 212 4; 213 4; 214 7; 215 2; 
 217 1; 225 2; 226 1; 227 14; 228 4; 
 229 3; 230 1; 239 4; 240 3; 241 12; 
 242 4; 243 1; 244 1; 246 1; 253 5; 
 254 5; 255 467; 256 137; 257 52; 258 13; 
 259 3; 260 1; 261 2; 262 2; 263 2; 
 264 2; 265 1; 266 1; 267 2; 268 1; 
 269 71; 270 20; 271 757; 272 203; 273 82; 
 274 14; 275 3; 276 1; 277 1; 278 1; 
 279 1; 280 0; 281 0; 282 1; 283 6; 
 284 11; 285 13; 286 245; 287 60; 288 25; 
 289 4; 290 1; 303 1; 

Name: M000119_A135001-101-xxx_NA_337195,69_TRUE_MDN35_FAME_Norleucine (2TMS)
Synon: MST N: Norleucine (2TMS)
Synon: RI: 337195,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A135001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A135001-101-xxx_
Synon: MST SEL MASS: 158|260|218|275|133
Synon: METB: M000119_L-_preferred
Synon: METB N: ()-2-Aminocaproic acid
Synon: METB N: (2S)-2-aminohexanoic acid
Synon: METB N: (S)-()-2-Aminohexanoic acid
Synon: METB N: (S)-2-Aminohexanoic acid
Synon: METB N: 2-aminohexanoic acid
Synon: METB N: DL-2-Aminohexanoic acid
Synon: METB N: DL-Norleucine
Synon: METB N: L(+)-norleucine
Synon: METB N: L-(+)-norleucine
Synon: METB N: L-2-Aminohexanoate
Synon: METB N: L-2-aminohexanoic acid
Synon: METB N: L-2-Aminohexanoic acid
Synon: METB N: L-Aminohexanoate
Synon: METB N: L-Aminohexanoic acid
Synon: METB N: L-Norleucine
Synon: METB N: norleucine
Synon: METB N: Norleucine
Synon: METB N: NORLEUCINE
Synon: METB N: norleucine,N,O-TBS
Synon: METB CAS: 327-57-1
Synon: METB KEGG: C00408
Synon: METB MAPMAN: Norleucine
Synon: METB InChI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
Synon: METB InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000119_DL-_correct
Synon: METB N: ()-2-Aminocaproic acid
Synon: METB N: (2S)-2-aminohexanoic acid
Synon: METB N: (S)-()-2-Aminohexanoic acid
Synon: METB N: (S)-2-Aminohexanoic acid
Synon: METB N: 2-aminohexanoic acid
Synon: METB N: DL-2-Aminohexanoic acid
Synon: METB N: DL-Norleucine
Synon: METB N: L(+)-norleucine
Synon: METB N: L-(+)-norleucine
Synon: METB N: L-2-Aminohexanoate
Synon: METB N: L-2-aminohexanoic acid
Synon: METB N: L-2-Aminohexanoic acid
Synon: METB N: L-Aminohexanoate
Synon: METB N: L-Aminohexanoic acid
Synon: METB N: L-Norleucine
Synon: METB N: norleucine
Synon: METB N: Norleucine
Synon: METB N: NORLEUCINE
Synon: METB N: norleucine,N,O-TBS
Synon: METB CAS: 616-06-8
Synon: METB KEGG: C00408
Synon: METB MAPMAN: Norleucine
Synon: METB InChI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
Synon: METB InChIKey: LRQKBLKVPFOOQJ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3d28f897-a71e-4861-9d8d-8ab8d9175e46.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H29NO2Si2
MW: 275,535
CAS#: 55320-11-1
Comment: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 304
Num Peaks: 63
 70 7; 71 7; 72 17; 76 6; 81 4; 
 84 9; 85 8; 86 21; 87 5; 96 4; 
 98 8; 100 61; 101 11; 102 28; 103 19; 
 104 3; 105 4; 112 3; 114 25; 115 18; 
 116 6; 117 13; 118 3; 119 4; 126 2; 
 128 18; 129 7; 130 15; 131 15; 132 14; 
 133 30; 134 5; 135 2; 142 7; 143 3; 
 144 3; 145 1; 146 3; 150 2; 156 5; 
 157 2; 158 1000; 159 144; 160 43; 161 5; 
 170 14; 171 3; 172 2; 174 4; 175 1; 
 186 4; 202 3; 203 2; 216 2; 218 33; 
 219 7; 220 3; 232 49; 233 16; 234 6; 
 260 15; 261 4; 262 1; 

Name: M000000_A135002-101-xxx_NA_361651,66_PRED_MDN35_FAME_similar to Methylfurancarboxylic acid (1TMS)
Synon: MST N: similar to Methylfurancarboxylic acid (1TMS)
Synon: RI: 361651,66
Synon: RI MDN35 FAME: PRED
Synon: MST: A135002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A135002-101-xxx_
Synon: MST SEL MASS: 183|111|81|109|99
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/102c0fd6-eadd-47bb-8151-84f95bf2d84e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 305
Num Peaks: 385
 76 28; 77 56; 79 61; 80 21; 81 651; 
 82 26; 83 72; 85 66; 86 24; 89 8; 
 90 12; 91 118; 92 30; 93 5; 94 6; 
 95 78; 96 7; 97 23; 98 43; 99 257; 
 100 10; 106 14; 108 4; 109 655; 110 49; 
 111 674; 112 70; 113 154; 114 20; 115 4; 
 117 5; 120 6; 121 31; 122 8; 123 74; 
 124 24; 125 28; 126 8; 127 12; 132 4; 
 137 14; 138 9; 139 159; 140 20; 141 8; 
 143 4; 150 9; 153 17; 154 10; 155 83; 
 156 13; 157 14; 159 5; 160 9; 161 5; 
 165 22; 169 157; 170 16; 171 16; 174 28; 
 176 5; 177 4; 179 30; 180 108; 181 25; 
 183 1000; 184 131; 185 54; 187 4; 188 4; 
 190 5; 191 12; 192 7; 193 7; 194 9; 
 195 21; 196 14; 197 15; 198 42; 199 7; 
 200 12; 201 7; 202 14; 206 6; 207 4; 
 208 6; 209 4; 210 27; 211 6; 212 15; 
 213 9; 214 5; 217 7; 218 5; 220 16; 
 223 5; 224 9; 225 7; 226 7; 227 6; 
 229 12; 230 8; 231 5; 232 9; 233 7; 
 234 12; 236 5; 238 10; 244 13; 246 6; 
 249 5; 251 6; 252 4; 253 10; 257 12; 
 258 19; 259 5; 260 8; 261 12; 262 17; 
 263 7; 264 11; 266 12; 267 6; 268 7; 
 269 13; 270 11; 271 17; 273 7; 274 8; 
 275 12; 277 8; 278 5; 279 9; 280 8; 
 281 6; 282 11; 283 10; 284 10; 286 13; 
 287 6; 288 4; 289 8; 290 7; 291 7; 
 292 9; 294 11; 295 10; 296 8; 297 15; 
 298 5; 299 4; 301 8; 302 5; 303 5; 
 304 8; 305 12; 306 12; 309 4; 311 9; 
 312 6; 314 13; 315 13; 316 14; 317 11; 
 318 11; 319 8; 321 9; 322 4; 323 8; 
 324 8; 325 8; 326 12; 327 12; 328 10; 
 329 8; 330 6; 333 15; 334 10; 335 7; 
 336 11; 337 9; 338 14; 339 5; 340 5; 
 341 8; 342 7; 343 12; 344 6; 345 16; 
 346 7; 347 11; 348 12; 349 19; 350 13; 
 351 9; 352 8; 353 5; 354 4; 355 5; 
 356 6; 357 12; 358 9; 359 12; 360 14; 
 361 6; 362 7; 363 16; 364 8; 366 4; 
 367 4; 369 11; 370 7; 371 18; 372 14; 
 373 11; 374 7; 375 9; 376 6; 377 15; 
 378 13; 380 7; 383 7; 384 4; 385 10; 
 386 11; 387 8; 390 5; 391 7; 392 13; 
 393 13; 394 4; 395 8; 396 14; 397 8; 
 398 4; 399 5; 400 5; 401 4; 402 4; 
 404 4; 405 10; 407 12; 408 18; 409 5; 
 410 6; 411 10; 413 5; 414 12; 415 6; 
 417 6; 418 16; 419 12; 421 12; 422 6; 
 423 12; 424 6; 425 4; 426 5; 427 14; 
 428 7; 429 11; 430 5; 431 9; 432 11; 
 433 12; 434 12; 435 10; 436 5; 437 8; 
 439 11; 440 5; 441 5; 443 5; 445 5; 
 446 6; 448 6; 449 7; 450 6; 452 9; 
 453 16; 454 16; 457 14; 458 12; 459 8; 
 460 9; 461 8; 462 13; 463 6; 464 10; 
 465 19; 466 4; 468 14; 469 14; 470 4; 
 471 4; 472 6; 473 15; 475 7; 476 12; 
 477 9; 478 11; 479 4; 480 11; 481 16; 
 482 9; 483 12; 484 11; 485 13; 486 18; 
 487 6; 488 12; 489 9; 490 6; 491 5; 
 492 7; 493 13; 494 7; 495 9; 496 7; 
 498 6; 499 5; 500 6; 501 7; 502 10; 
 503 14; 504 13; 506 9; 507 12; 508 9; 
 509 8; 510 5; 511 14; 512 7; 513 7; 
 514 9; 515 8; 516 9; 517 8; 518 4; 
 519 4; 522 8; 523 10; 526 7; 527 15; 
 528 8; 529 6; 530 8; 531 5; 532 11; 
 533 7; 534 5; 535 6; 536 5; 537 14; 
 538 4; 539 15; 540 10; 541 6; 543 13; 
 544 10; 545 9; 546 10; 547 13; 548 11; 
 549 5; 551 6; 552 7; 555 12; 557 5; 
 558 4; 559 8; 560 5; 561 10; 562 5; 
 566 5; 568 6; 569 11; 572 5; 574 7; 
 577 5; 579 5; 582 4; 588 7; 590 7; 

Name: M000073_A135003-101-xxx_NA_346785,66_PRED_MDN35_FAME_Glyceric acid (3TMS)
Synon: MST N: Glyceric acid (3TMS)
Synon: RI: 346785,66
Synon: RI MDN35 FAME: PRED
Synon: MST: A135003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A135003-101-xxx_
Synon: MST SEL MASS: 292|189|307|205|133
Synon: METB: M000073_L-_rare
Synon: METB N: (2R)-2,3-dihydroxypropanoic acid
Synon: METB N: D-glyceric acid
Synon: METB N: Glyceric acid
Synon: METB N: Propanoic acid, 2,3-dihydroxy-
Synon: METB CAS: 28305-26-2
Synon: METB KEGG: C00258
Synon: METB MAPMAN: glycerate
Synon: METB InChI: InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1
Synon: METB InChIKey: RBNPOMFGQQGHHO-UWTATZPHSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c926563f-1dd6-4eaf-b7ff-17cf3ab60d21.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H30O4Si3
MW: 322,621
CAS#: 38191-87-6
Comment: consensus spectrum of 24 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 306
Num Peaks: 67
 70 30; 71 72; 76 25; 77 41; 85 39; 
 87 32; 88 20; 89 90; 91 8; 99 19; 
 101 182; 102 570; 103 639; 104 81; 105 45; 
 113 12; 115 52; 116 67; 117 384; 118 42; 
 119 63; 121 6; 129 22; 130 180; 131 153; 
 132 31; 133 690; 134 120; 135 76; 136 9; 
 142 9; 143 21; 144 4; 145 8; 150 19; 
 151 14; 161 6; 163 22; 173 11; 175 74; 
 176 14; 177 38; 178 8; 179 4; 189 1000; 
 190 215; 191 111; 192 19; 193 5; 204 29; 
 205 263; 206 49; 207 31; 217 75; 218 14; 
 219 27; 221 34; 222 9; 279 5; 292 463; 
 293 130; 294 68; 295 13; 307 90; 308 24; 
 309 13; 322 8; 

Name: M000455_A135004-101-xxx_NA_387877,28_PRED_MDN35_FAME_Itaconic acid (2TMS)
Synon: MST N: Itaconic acid (2TMS)
Synon: RI: 387877,28
Synon: RI MDN35 FAME: PRED
Synon: MST: A135004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A135004-101-xxx_
Synon: MST SEL MASS: 259|215|133|147|230
Synon: METB: M000455_NA_correct
Synon: METB N: 2-Methylene-butan-1,4-dioic acid
Synon: METB N: 2-methylenesuccinic acid
Synon: METB N: 2-methylidenebutanedioic acid
Synon: METB N: 2-propene-1,2-dicarboxylic acid
Synon: METB N: 2-Propene-1,2-dicarboxylic acid
Synon: METB N: Butan-1,4-dioic acid, 2-methylene-
Synon: METB N: itaconic acid
Synon: METB N: Itaconic acid
Synon: METB N: methylenebutanedioic acid
Synon: METB N: Methylenesuccinic acid
Synon: METB N: propylenedicarboxylic acid
Synon: METB CAS: 97-65-4
Synon: METB KEGG: C00490
Synon: METB MAPMAN: itaconate
Synon: METB InChI: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
Synon: METB InChIKey: LVHBHZANLOWSRM-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Dicarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/38bd9057-f141-47cf-9b95-626069311f16.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H22O4Si2
MW: 274,461
CAS#: 55494-04-7
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 307
Num Peaks: 82
 83 440; 85 94; 86 22; 87 71; 88 21; 
 89 53; 93 50; 95 106; 96 31; 97 770; 
 98 336; 99 164; 100 45; 101 72; 102 24; 
 103 94; 104 16; 105 49; 111 28; 112 101; 
 113 58; 114 11; 115 111; 116 38; 117 259; 
 118 39; 119 74; 120 10; 122 176; 123 24; 
 125 25; 126 12; 127 34; 128 11; 129 15; 
 131 285; 132 50; 133 653; 134 99; 135 66; 
 140 83; 141 309; 142 138; 143 67; 144 11; 
 145 11; 150 128; 151 43; 155 38; 156 24; 
 157 85; 158 14; 159 40; 160 11; 169 83; 
 170 12; 171 36; 173 60; 174 11; 175 15; 
 184 92; 185 67; 186 14; 187 112; 188 20; 
 189 11; 201 96; 202 39; 203 13; 215 1000; 
 216 230; 217 108; 218 16; 229 112; 230 229; 
 231 73; 232 33; 243 35; 259 833; 260 201; 
 261 93; 262 30; 

Name: M000000_A135005-101-xxx_NA_378095,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 378095,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A135005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A135005-101-xxx_
Synon: MST SEL MASS: 218|128|89|230|202
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/59b31cc2-71e2-4571-b9d0-9c179ed59b04.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 308
Num Peaks: 98
 70 77; 71 40; 72 117; 76 43; 77 30; 
 78 3; 79 7; 82 27; 83 40; 84 84; 
 85 30; 86 77; 87 54; 88 43; 89 572; 
 90 54; 91 37; 96 7; 97 3; 98 80; 
 99 20; 100 625; 101 117; 102 157; 103 846; 
 104 87; 105 64; 106 3; 107 3; 110 10; 
 111 3; 112 30; 113 10; 114 64; 115 33; 
 116 47; 117 27; 118 23; 119 33; 120 3; 
 126 10; 127 3; 128 1000; 129 137; 130 281; 
 131 114; 132 40; 133 151; 134 20; 135 10; 
 140 3; 142 13; 143 3; 144 134; 145 23; 
 146 80; 150 3; 156 13; 157 3; 158 43; 
 159 7; 160 174; 161 144; 162 23; 163 13; 
 172 181; 173 30; 174 23; 175 3; 176 3; 
 186 3; 187 7; 188 20; 189 3; 190 3; 
 202 64; 203 13; 204 7; 216 27; 217 17; 
 218 876; 219 184; 220 80; 221 10; 230 50; 
 231 13; 232 7; 234 57; 235 10; 236 3; 
 245 20; 246 3; 262 57; 263 13; 264 3; 
 277 50; 278 10; 279 3; 

Name: M000906_A135006-101-xxx_NA_413855,5_TRUE_MDN35_FAME_Phosphomycin (2TMS)
Synon: MST N: Phosphomycin (2TMS)
Synon: RI: 413855,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A135006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A135006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000906_NA_correct
Synon: METB N: (-)-(1R,2S)-(1,2-Epoxypropyl)phosphonic acid
Synon: METB N: (1R, 2S)-1,2-epoxypropyl-phosphonic acid
Synon: METB N: (1R,2S)-epoxypropylphosphonic acid
Synon: METB N: (2R,3S)-3-methyloxiran-2-ylphosphonate
Synon: METB N: (2R,3S)-3-methyloxiran-2-ylphosphonic acid
Synon: METB N: (2R-cis)-(3-Methyloxiranyl)phosphonic acid
Synon: METB N: (3-Methyl-oxiranyl)-phosphonic acid(Na salt)
Synon: METB N: [(2R,3S)-3-methyloxiran-2-yl]phosphonic acid
Synon: METB N: 1R-cis-(1,2-epoxypropyl)phosphonic acid
Synon: METB N: cis-(1R,2S)-epoxypropylphosphonic acid
Synon: METB N: FCM
Synon: METB N: fosfomicina
Synon: METB N: Fosfomycin
Synon: METB N: FOSFOMYCIN CALCIUM
Synon: METB N: FOSFOMYCIN SODIUM
Synon: METB N: fosfomycine
Synon: METB N: fosfomycinum
Synon: METB N: L-cis-1,2-epoxypropylphosphonic acid
Synon: METB N: MONUROL
Synon: METB N: Phosphomycin
Synon: METB N: phosphonemycin
Synon: METB N: Phosphonomycin
Synon: METB KEGG: C06454
Synon: METB InChI: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1
Synon: METB InChIKey: YMDXZJFXQJVXBF-STHAYSLISA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/47799aa1-88c3-451b-aeff-0f9e7c7b6b2c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H23O4PSi2
MW: 282,421
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 309
Num Peaks: 205
 70 10; 71 18; 72 31; 76 21; 77 184; 
 78 12; 79 27; 80 1; 81 2; 83 4; 
 84 3; 85 16; 86 2; 87 16; 88 4; 
 89 24; 90 7; 91 45; 92 7; 93 8; 
 94 2; 95 2; 96 1; 97 2; 98 9; 
 99 14; 100 2; 101 8; 102 6; 103 57; 
 104 9; 105 42; 106 9; 107 35; 108 4; 
 109 11; 110 1; 111 2; 112 1; 113 4; 
 114 1; 115 63; 116 9; 117 27; 118 5; 
 119 42; 120 10; 121 171; 122 15; 123 50; 
 124 3; 125 3; 126 1; 127 0; 128 1; 
 129 18; 130 3; 131 91; 132 12; 133 297; 
 134 41; 135 287; 136 35; 137 46; 138 14; 
 139 7; 140 2; 141 1; 142 0; 143 1; 
 144 0; 145 3; 146 1; 150 16; 151 73; 
 152 9; 153 13; 154 1; 155 3; 156 0; 
 157 1; 158 0; 159 1; 160 0; 161 1; 
 162 0; 163 3; 164 1; 165 15; 166 2; 
 167 6; 168 1; 169 1; 170 0; 171 0; 
 172 0; 173 1; 175 1; 176 1; 177 29; 
 178 4; 179 13; 180 3; 181 52; 182 8; 
 183 27; 184 5; 185 2; 186 1; 187 0; 
 188 0; 189 1; 190 0; 191 1; 192 0; 
 193 13; 194 4; 195 234; 196 36; 197 30; 
 198 4; 199 2; 200 1; 201 1; 202 1; 
 203 1; 204 1; 205 1; 206 0; 207 1; 
 208 1; 209 110; 210 43; 211 1000; 212 159; 
 213 84; 214 8; 215 3; 216 1; 217 1; 
 218 1; 219 1; 220 1; 221 3; 222 1; 
 223 3; 224 2; 225 56; 226 168; 227 66; 
 228 20; 229 5; 230 1; 231 0; 232 0; 
 233 0; 234 0; 235 26; 236 5; 237 8; 
 238 2; 239 3; 240 5; 241 2; 242 1; 
 243 1; 244 1; 245 0; 246 0; 247 0; 
 249 1; 250 0; 251 23; 252 5; 253 5; 
 254 7; 255 2; 256 1; 257 0; 258 0; 
 259 0; 260 0; 261 0; 262 0; 263 0; 
 265 0; 266 0; 267 117; 268 22; 269 10; 
 270 1; 271 0; 272 0; 273 0; 282 0; 
 283 0; 284 0; 285 0; 286 0; 287 0; 
 299 0; 301 0; 477 0; 484 0; 596 0; 

Name: M000907_A135007-101-xxx_NA_381924,25_TRUE_MDN35_FAME_Succinic acid, 2,3-dimethyl- (2TMS)
Synon: MST N: Succinic acid, 2,3-dimethyl- (2TMS)
Synon: RI: 381924,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A135007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A135007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000907_NA_correct
Synon: METB N: Succinic acid, 2,3-dimethyl-
Synon: METB InChI: InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)
Synon: METB InChIKey: KLZYRCVPDWTZLH-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/72b416a8-73ca-4cbe-9c73-66033fcd15ad.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H26O4Si2
MW: 290,504
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 310
Num Peaks: 186
 70 206; 71 47; 72 187; 76 185; 77 107; 
 81 10; 82 53; 83 616; 84 183; 85 48; 
 86 109; 87 84; 88 16; 89 33; 91 5; 
 98 9; 99 141; 100 26; 101 34; 102 18; 
 103 35; 104 7; 105 23; 106 2; 107 3; 
 110 5; 111 27; 112 17; 113 113; 114 18; 
 115 115; 116 25; 117 228; 118 35; 119 39; 
 120 9; 121 4; 122 3; 123 2; 125 6; 
 126 4; 127 13; 128 16; 129 142; 130 276; 
 131 224; 132 55; 133 300; 134 46; 135 36; 
 136 3; 137 3; 138 2; 139 5; 140 2; 
 141 13; 142 5; 143 205; 144 43; 145 45; 
 146 134; 150 96; 151 35; 152 5; 153 3; 
 154 3; 155 10; 156 55; 157 574; 158 106; 
 159 71; 160 12; 161 7; 162 7; 163 8; 
 164 5; 166 5; 167 4; 170 3; 171 48; 
 172 98; 173 54; 174 15; 175 45; 176 15; 
 177 9; 179 2; 182 1; 183 1; 184 3; 
 185 62; 186 11; 187 9; 188 3; 189 3; 
 190 73; 191 52; 192 16; 193 6; 194 2; 
 195 2; 196 2; 198 1; 199 5; 200 366; 
 201 156; 202 40; 203 19; 204 42; 205 10; 
 206 6; 207 4; 208 4; 209 3; 210 2; 
 211 3; 212 1; 213 1; 214 2; 215 9; 
 216 5; 217 220; 218 151; 219 61; 220 18; 
 221 6; 222 2; 223 2; 224 3; 225 2; 
 226 3; 227 3; 228 3; 229 6; 230 3; 
 231 872; 232 240; 233 111; 234 19; 235 8; 
 237 3; 238 5; 239 5; 241 4; 243 2; 
 245 3; 246 222; 247 63; 248 26; 249 4; 
 250 2; 251 1; 254 0; 255 0; 256 0; 
 257 0; 259 2; 260 2; 261 0; 262 0; 
 263 1; 264 1; 266 0; 273 2; 274 3; 
 275 1000; 276 269; 277 126; 278 24; 279 6; 
 281 1; 282 0; 283 0; 290 4; 291 2; 
 292 1; 294 1; 295 1; 296 0; 299 0; 
 312 0; 313 0; 314 0; 328 0; 330 0; 
 438 0; 

Name: M000896_A135008-101-xxx_NA_388533,69_TRUE_MDN35_FAME_Pyrrole-2-carboxylic acid (2TMS)
Synon: MST N: Pyrrole-2-carboxylic acid (2TMS)
Synon: RI: 388533,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A135008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A135008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000896_NA_correct
Synon: METB N: 1H-pyrrole-2-carboxylic acid
Synon: METB N: 2-pyrrolecarboxylic acid
Synon: METB N: PCA
Synon: METB N: Pyrrole-2-carboxylate
Synon: METB N: pyrrole-2-carboxylic acid
Synon: METB N: Pyrrole-2-carboxylic acid
Synon: METB CAS: 634-97-9
Synon: METB KEGG: C05942
Synon: METB InChI: InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
Synon: METB InChIKey: WRHZVMBBRYBTKZ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c389f993-01de-4b3d-bb73-6913241e79c2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H21NO2Si2
MW: 255,461
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 311
Num Peaks: 189
 70 29; 71 27; 72 68; 76 12; 77 29; 
 78 10; 79 17; 80 27; 81 50; 82 42; 
 83 44; 84 32; 85 21; 86 8; 87 18; 
 88 3; 89 6; 90 2; 91 7; 92 46; 
 93 52; 94 62; 95 35; 96 54; 97 24; 
 98 12; 99 8; 100 5; 101 7; 102 6; 
 103 24; 104 6; 105 13; 106 40; 107 13; 
 108 194; 109 31; 110 18; 111 20; 112 5; 
 113 15; 114 3; 115 19; 116 4; 117 25; 
 118 4; 119 9; 120 7; 121 3; 122 18; 
 123 21; 124 60; 125 10; 126 8; 127 5; 
 128 9; 129 11; 130 3; 131 54; 132 12; 
 133 93; 134 15; 135 13; 136 33; 137 34; 
 138 19; 139 7; 140 3; 141 3; 142 2; 
 143 6; 144 3; 145 1; 146 3; 150 34; 
 151 9; 152 141; 153 19; 154 20; 155 14; 
 156 18; 157 8; 158 4; 159 1; 160 1; 
 161 1; 162 1; 163 1; 164 16; 165 26; 
 166 708; 167 167; 168 49; 169 13; 170 4; 
 171 2; 172 1; 173 1; 174 1; 175 0; 
 176 0; 178 2; 179 1; 180 40; 181 13; 
 182 83; 183 18; 184 18; 185 3; 186 2; 
 187 1; 188 0; 189 0; 190 0; 191 1; 
 192 1; 193 1; 194 2; 195 2; 196 161; 
 197 34; 198 84; 199 17; 200 7; 201 2; 
 202 1; 203 1; 204 1; 205 1; 206 5; 
 207 2; 208 2; 209 2; 210 11; 211 4; 
 212 6; 213 2; 214 2; 215 1; 216 1; 
 217 1; 218 1; 219 1; 220 2; 221 1; 
 222 2; 223 2; 224 6; 225 2; 226 3; 
 227 1; 228 1; 229 1; 230 0; 231 0; 
 232 0; 234 0; 235 0; 236 0; 237 1; 
 238 17; 239 8; 240 1000; 241 257; 242 112; 
 243 17; 244 3; 245 1; 246 1; 247 1; 
 248 1; 249 1; 250 1; 251 1; 252 1; 
 253 1; 254 116; 255 169; 256 42; 257 14; 
 258 2; 259 1; 260 0; 261 0; 271 0; 
 272 0; 273 0; 274 0; 288 0; 

Name: M000664_A135009-101-xxx_NA_379198,38_PRED_MDN35_FAME_Butanoic acid, 4-amino-3-hydroxy- (2TMS)
Synon: MST N: Butanoic acid, 4-amino-3-hydroxy- (2TMS)
Synon: RI: 379198,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A135009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A135009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000664_DL-_correct
Synon: METB N: 3-hydroxy-GABA
Synon: METB N: 4-amino-3-hydroxybutanoic acid
Synon: METB N: 4-amino-3-hydroxybutyric acid
Synon: METB N: Butanoic acid, 4-amino-3-hydroxy-
Synon: METB N: Butyric acid, 4-amino-3-hydroxy-
Synon: METB N: GABOB
Synon: METB N: gamma-amino-beta-hydroxybutyric acid
Synon: METB CAS: 352-21-6
Synon: METB KEGG: C03678
Synon: METB InChI: InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)
Synon: METB InChIKey: YQGDEPYYFWUPGO-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/697195b2-0fcf-41ee-960a-ef716a4caf4c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H25NO3Si2
MW: 263,482
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 312
Num Peaks: 480
 70 47; 71 70; 72 172; 76 211; 77 131; 
 78 9; 79 22; 80 4; 81 3; 82 19; 
 83 75; 84 598; 85 78; 86 48; 87 40; 
 88 72; 89 41; 90 15; 91 6; 92 22; 
 93 4; 94 2; 95 1; 96 10; 97 7; 
 98 27; 99 46; 100 82; 101 699; 102 114; 
 103 73; 104 12; 105 15; 106 2; 107 2; 
 108 2; 109 1; 110 5; 111 5; 112 31; 
 113 14; 114 52; 115 49; 116 1000; 117 226; 
 118 56; 119 24; 120 3; 121 2; 122 1; 
 123 1; 124 1; 125 1; 126 4; 127 4; 
 128 54; 129 111; 130 122; 131 137; 132 81; 
 133 180; 134 29; 135 17; 136 2; 137 1; 
 138 0; 139 2; 140 149; 141 22; 142 22; 
 143 53; 144 17; 145 14; 146 6; 150 12; 
 151 6; 152 2; 153 1; 154 7; 155 5; 
 156 48; 157 19; 158 424; 159 55; 160 20; 
 161 4; 162 2; 163 48; 164 9; 165 4; 
 166 0; 167 0; 168 0; 169 0; 170 3; 
 171 2; 172 7; 173 339; 174 50; 175 24; 
 176 4; 177 41; 178 7; 179 3; 180 0; 
 181 0; 182 0; 183 0; 184 0; 185 2; 
 186 1; 187 1; 188 11; 189 112; 190 33; 
 191 79; 192 15; 193 7; 194 1; 195 1; 
 196 0; 197 1; 198 1; 199 0; 200 0; 
 201 0; 202 1; 203 6; 204 5; 205 2; 
 206 4; 207 1; 208 1; 209 1; 210 0; 
 211 0; 212 0; 213 0; 214 9; 215 3; 
 216 2; 217 29; 218 7; 219 27; 220 6; 
 221 3; 222 1; 223 0; 224 0; 225 0; 
 226 0; 227 0; 228 0; 229 0; 230 14; 
 231 13; 232 16; 233 62; 234 31; 235 10; 
 236 3; 237 1; 238 0; 240 0; 241 0; 
 243 0; 244 11; 245 5; 246 2; 247 0; 
 248 66; 249 14; 250 7; 251 1; 252 0; 
 253 0; 255 0; 257 0; 258 0; 259 0; 
 260 0; 261 0; 262 0; 263 0; 264 0; 
 265 0; 266 0; 267 0; 268 0; 269 0; 
 270 0; 273 0; 274 0; 275 0; 276 0; 
 277 0; 278 0; 279 0; 280 0; 281 0; 
 282 0; 283 0; 284 0; 285 0; 287 0; 
 288 0; 289 0; 290 0; 291 0; 292 0; 
 293 0; 294 0; 295 0; 296 0; 297 0; 
 299 0; 302 0; 303 0; 304 0; 305 0; 
 306 0; 307 0; 308 0; 309 0; 310 0; 
 311 0; 314 0; 315 0; 316 0; 317 0; 
 318 0; 319 0; 320 0; 321 0; 322 0; 
 323 0; 324 0; 326 0; 328 0; 329 0; 
 330 0; 332 0; 333 0; 335 0; 336 0; 
 337 0; 338 0; 339 0; 340 0; 341 0; 
 343 0; 344 0; 345 0; 346 0; 348 0; 
 349 0; 350 0; 351 0; 353 0; 354 0; 
 355 0; 356 0; 357 0; 358 0; 359 0; 
 360 0; 361 0; 362 0; 363 0; 364 0; 
 365 0; 366 0; 367 0; 368 0; 369 0; 
 370 0; 371 0; 372 0; 373 0; 374 0; 
 375 0; 377 0; 378 0; 379 0; 381 0; 
 382 0; 385 0; 386 0; 387 0; 388 0; 
 389 0; 390 0; 391 0; 392 0; 393 0; 
 394 0; 395 0; 396 0; 397 0; 398 0; 
 399 0; 400 0; 402 0; 403 0; 404 0; 
 405 0; 406 0; 408 0; 409 0; 410 0; 
 411 0; 412 0; 413 0; 414 0; 415 0; 
 416 0; 417 0; 418 0; 419 0; 420 0; 
 421 0; 422 0; 423 0; 424 0; 425 0; 
 426 0; 427 0; 429 0; 430 0; 431 0; 
 432 0; 433 0; 434 0; 436 0; 438 0; 
 439 0; 440 0; 441 0; 442 0; 443 0; 
 444 0; 445 0; 446 0; 447 0; 448 0; 
 449 0; 451 0; 452 0; 454 0; 455 0; 
 456 0; 457 0; 459 0; 460 0; 461 0; 
 462 0; 463 0; 464 0; 465 0; 467 0; 
 468 0; 469 0; 470 0; 471 0; 472 0; 
 473 0; 474 0; 475 0; 476 0; 477 0; 
 478 0; 479 0; 480 0; 481 0; 482 0; 
 483 0; 484 0; 485 0; 486 0; 487 0; 
 488 0; 489 0; 490 0; 491 0; 492 0; 
 494 0; 496 0; 497 0; 498 0; 499 0; 
 500 0; 501 0; 502 0; 503 0; 505 0; 
 506 0; 507 0; 508 0; 509 0; 510 0; 
 511 0; 512 0; 513 0; 515 0; 516 0; 
 517 0; 518 0; 519 0; 520 0; 521 0; 
 522 0; 524 0; 525 0; 526 0; 527 0; 
 528 0; 529 0; 530 0; 531 0; 532 0; 
 533 0; 534 0; 536 0; 537 0; 538 0; 
 539 0; 540 0; 542 0; 543 0; 544 0; 
 545 0; 546 0; 547 0; 549 0; 550 0; 
 551 0; 552 0; 553 0; 554 0; 556 0; 
 557 0; 558 0; 559 0; 560 0; 561 0; 
 562 0; 563 0; 564 0; 565 0; 566 0; 
 567 0; 568 0; 569 0; 570 0; 571 0; 
 572 0; 573 0; 574 0; 575 0; 576 0; 
 577 0; 578 0; 579 0; 580 0; 582 0; 
 583 0; 584 0; 585 0; 586 0; 587 0; 
 589 0; 590 0; 593 0; 594 0; 595 0; 
 596 0; 597 0; 598 0; 599 0; 600 0; 

Name: M000000_A135011-101-xxx_NA_370185,5_TRUE_MDN35_FAME_NA135011 (classified unknown]
Synon: MST N: NA135011 (classified unknown]
Synon: RI: 370185,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A135011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A135011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/838b42e4-4d40-4f0f-a45f-c5f0e3f1e4a0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 313
Num Peaks: 263
 70 82; 71 46; 72 87; 76 35; 77 19; 
 78 4; 79 2; 80 5; 81 4; 82 13; 
 83 21; 84 124; 85 95; 86 135; 87 33; 
 88 10; 89 10; 90 3; 91 5; 92 4; 
 93 14; 94 3; 95 6; 96 8; 97 32; 
 98 91; 99 63; 100 139; 101 28; 102 18; 
 103 16; 104 3; 105 12; 106 4; 107 3; 
 108 3; 109 2; 110 10; 111 34; 112 19; 
 113 238; 114 75; 115 54; 116 13; 117 21; 
 118 4; 119 8; 120 1; 121 1; 122 1; 
 123 2; 124 5; 125 16; 126 17; 127 6; 
 128 46; 129 28; 130 13; 131 47; 132 24; 
 133 76; 134 12; 135 7; 136 1; 137 2; 
 138 2; 139 8; 140 29; 141 21; 142 24; 
 143 10; 144 8; 145 2; 146 2; 150 2; 
 151 3; 152 10; 153 11; 154 10; 155 13; 
 156 28; 157 25; 158 43; 159 12; 160 7; 
 161 1; 162 1; 163 0; 164 0; 165 3; 
 166 16; 167 112; 168 26; 169 62; 170 17; 
 171 7; 172 28; 173 14; 174 17; 175 3; 
 176 1; 177 0; 178 0; 179 2; 180 3; 
 181 24; 182 98; 183 32; 184 13; 185 15; 
 186 10; 187 3; 188 2; 189 1; 190 1; 
 191 0; 192 0; 193 0; 194 0; 195 2; 
 196 4; 197 4; 198 5; 199 19; 200 8; 
 201 4; 202 2; 203 1; 204 1; 205 1; 
 206 1; 207 2; 208 1; 209 1; 210 1; 
 211 11; 212 5; 213 28; 214 10; 215 10; 
 216 3; 217 1; 218 0; 219 0; 220 1; 
 221 2; 222 1; 223 2; 224 1; 225 10; 
 226 16; 227 10; 228 21; 229 18; 230 6; 
 231 2; 232 0; 233 0; 234 0; 235 0; 
 237 1; 238 1; 239 11; 240 24; 241 1000; 
 242 218; 243 97; 244 14; 245 3; 246 1; 
 247 0; 248 0; 249 0; 251 0; 253 0; 
 254 2; 255 89; 256 193; 257 48; 258 19; 
 259 2; 260 1; 262 0; 267 0; 269 0; 
 270 1; 271 0; 272 1; 273 1; 274 1; 
 275 1; 276 0; 281 0; 282 0; 284 0; 
 285 0; 287 0; 288 0; 293 1; 294 0; 
 296 0; 297 0; 298 0; 299 0; 300 0; 
 301 0; 312 0; 313 0; 317 0; 320 0; 
 326 0; 330 0; 334 0; 339 0; 345 0; 
 351 0; 352 0; 353 0; 354 0; 355 0; 
 359 1; 361 0; 363 0; 364 0; 366 0; 
 373 0; 375 0; 379 0; 381 0; 382 0; 
 384 0; 387 0; 392 0; 393 0; 401 0; 
 403 0; 422 0; 425 0; 428 0; 429 0; 
 435 0; 437 0; 439 0; 440 0; 441 0; 
 443 0; 445 0; 450 0; 456 0; 457 0; 
 462 0; 464 0; 470 0; 474 0; 475 0; 
 481 0; 489 0; 490 0; 494 0; 495 0; 
 499 0; 527 0; 534 0; 

Name: M000456_A136001-101-xxx_NA_392037,44_TRUE_MDN35_FAME_Uracil (2TMS)
Synon: MST N: Uracil (2TMS)
Synon: RI: 392037,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A136001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A136001-101-xxx_
Synon: MST SEL MASS: 241|255|99|113|126
Synon: METB: M000456_NA_preferred
Synon: METB N: 2,4(1H,3H)-pyrimidinedione
Synon: METB N: 2,4(1H,3H)-Pyrimidinedione
Synon: METB N: 2,4-dihydroxypyrimadine
Synon: METB N: 2,4-Dihydroxypyrimidine
Synon: METB N: 2,4-dioxopyrimidine
Synon: METB N: 2,4-Pyrimidinediol
Synon: METB N: pyrimidine-2,4(1H,3H)-dione
Synon: METB N: U
Synon: METB N: Ura
Synon: METB N: uracil
Synon: METB N: Uracil
Synon: METB N: Urazil
Synon: METB CAS: 66-22-8
Synon: METB KEGG: C00106
Synon: METB MAPMAN: uracil
Synon: METB InChI: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
Synon: METB InChIKey: ISAKRJDGNUQOIC-UHFFFAOYSA-N
Synon: METB CLASS: Pyrimidine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bf7f8255-92bc-49ba-9f9b-a8f55f1e7a6a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H20N2O2Si2
MW: 256,449
CAS#: 10457-14-4
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 317
Num Peaks: 89
 70 75; 71 109; 72 117; 76 38; 79 146; 
 82 6; 83 17; 84 35; 85 119; 86 32; 
 87 24; 88 12; 89 10; 95 8; 96 21; 
 97 13; 99 1000; 100 224; 101 150; 102 30; 
 103 75; 105 29; 109 29; 110 6; 111 16; 
 113 247; 114 32; 115 17; 117 94; 118 17; 
 119 31; 124 5; 126 208; 127 43; 128 18; 
 129 5; 131 122; 132 20; 133 55; 134 9; 
 135 11; 138 3; 139 4; 140 5; 141 14; 
 142 7; 144 4; 145 8; 150 7; 151 3; 
 153 18; 154 3; 156 11; 157 17; 158 18; 
 159 5; 160 3; 166 7; 167 9; 169 26; 
 170 6; 171 5; 172 5; 173 3; 174 7; 
 175 2; 181 3; 182 8; 183 25; 184 11; 
 185 25; 186 6; 187 3; 198 3; 199 3; 
 200 2; 212 7; 226 2; 239 32; 241 813; 
 242 180; 243 82; 244 14; 245 4; 255 450; 
 256 349; 257 102; 258 34; 259 6; 

Name: M000000_A136002-101-xxx_NA_367169,75_PRED_MDN35_FAME_similar to Lumichrome (2MeOX)
Synon: MST N: similar to Lumichrome (2MeOX)
Synon: RI: 367169,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A136002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A136002-101-xxx_
Synon: MST SEL MASS: 184|285|134|174|227
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0e8e084c-0597-46d6-ad1f-23dda3374785.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 318
Num Peaks: 47
 71 83; 77 539; 78 67; 84 30; 86 401; 
 87 34; 88 64; 90 32; 91 41; 97 30; 
 100 242; 101 46; 102 19; 108 17; 110 85; 
 113 20; 114 26; 116 14; 118 64; 129 31; 
 130 78; 131 16; 134 762; 135 89; 136 27; 
 138 11; 140 47; 143 64; 160 23; 162 6; 
 165 19; 172 69; 174 268; 175 48; 176 23; 
 178 36; 184 1000; 185 100; 186 56; 187 10; 
 200 16; 227 68; 228 10; 285 293; 286 62; 
 287 25; 300 10; 

Name: M000522_A136003-101-xxx_NA_430647,09_TRUE_MDN35_FAME_Picolinic acid (1TMS)
Synon: MST N: Picolinic acid (1TMS)
Synon: RI: 430647,09
Synon: RI MDN35 FAME: TRUE
Synon: MST: A136003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A136003-101-xxx_
Synon: MST SEL MASS: 180|136|78|106|152
Synon: METB: M000522_NA_preferred
Synon: METB N: 2-carboxypyridine
Synon: METB N: 2-Picolinic acid
Synon: METB N: 2-Pyridinecarboxylic acid
Synon: METB N: alpha-picolinic acid
Synon: METB N: alpha-pyridinecarboxylic acid
Synon: METB N: o-pyridinecarboxylic acid
Synon: METB N: picolinic acid
Synon: METB N: Picolinic acid
Synon: METB N: pyridine-2-carboxylic acid
Synon: METB N: Pyridine-2-carboxylic acid
Synon: METB CAS: 98-98-6
Synon: METB KEGG: C10164
Synon: METB InChI: InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
Synon: METB InChIKey: SIOXPEMLGUPBBT-UHFFFAOYSA-N
Synon: METB CLASS: Acid (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/97053599-4bc2-4db3-b420-9b418ff7efda.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H13NO2Si
MW: 195,291
CAS#: 17881-49-1
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 319
Num Peaks: 172
 72 124; 76 108; 77 212; 78 939; 79 170; 
 80 41; 81 59; 82 35; 83 22; 85 6; 
 86 20; 87 22; 88 31; 89 116; 90 20; 
 91 17; 92 38; 93 132; 94 29; 95 20; 
 96 18; 97 8; 98 3; 99 21; 100 48; 
 101 124; 102 48; 103 109; 104 17; 105 18; 
 106 162; 107 40; 108 48; 109 39; 110 19; 
 111 2; 115 28; 116 58; 117 139; 118 20; 
 119 18; 120 28; 121 6; 122 47; 123 9; 
 124 21; 125 27; 128 9; 129 35; 130 11; 
 132 15; 133 109; 134 25; 135 25; 136 723; 
 137 94; 138 34; 142 8; 145 11; 146 12; 
 150 98; 151 64; 152 147; 153 24; 154 8; 
 156 6; 157 10; 158 7; 159 8; 160 5; 
 161 14; 162 9; 163 9; 164 7; 165 7; 
 166 29; 167 69; 168 29; 169 34; 170 25; 
 171 16; 172 10; 174 20; 176 13; 178 8; 
 179 9; 180 1000; 181 145; 182 48; 183 4; 
 186 12; 188 11; 193 20; 194 11; 196 9; 
 198 5; 199 9; 200 13; 208 15; 209 9; 
 211 6; 213 10; 224 13; 225 6; 227 12; 
 229 10; 236 7; 237 9; 238 5; 242 14; 
 243 23; 250 20; 262 15; 263 5; 270 13; 
 277 18; 281 17; 284 5; 286 5; 287 15; 
 300 8; 306 10; 313 7; 315 9; 316 11; 
 317 13; 319 17; 328 4; 329 10; 340 8; 
 351 12; 353 11; 362 5; 376 7; 382 9; 
 383 6; 384 12; 385 4; 388 15; 413 9; 
 416 8; 420 8; 421 9; 423 7; 443 10; 
 444 9; 448 10; 449 5; 453 12; 461 6; 
 462 9; 465 10; 467 11; 484 9; 487 7; 
 490 9; 501 16; 506 16; 512 5; 516 11; 
 517 12; 518 10; 522 10; 525 9; 532 7; 
 540 6; 544 8; 545 4; 555 4; 562 5; 
 568 5; 583 4; 

Name: M000908_A136005-101-xxx_NA_383591,97_PRED_MDN35_FAME_Norvaline, 3-hydroxy- (2TMS)
Synon: MST N: Norvaline, 3-hydroxy- (2TMS)
Synon: RI: 383591,97
Synon: RI MDN35 FAME: PRED
Synon: MST: A136005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A136005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000908_NA_correct
Synon: METB N: (S)-2-Amino-3-hydroxy-pentanoic acid
Synon: METB N: Norvaline, 3-hydroxy-
Synon: METB KEGG: C05147
Synon: METB InChI: InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3?,4-/m0/s1
Synon: METB InChIKey: LGVJIYCMHMKTPB-BKLSDQPFSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d206ac2a-5f5e-4a2b-a2f4-01e7d03f755d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H27NO3Si2
MW: 277,508
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 320
Num Peaks: 144
 70 332; 71 45; 72 77; 76 96; 77 57; 
 78 4; 79 5; 80 2; 81 16; 82 3; 
 83 5; 84 9; 85 52; 86 37; 87 154; 
 88 36; 89 18; 90 5; 91 15; 92 2; 
 93 2; 94 0; 95 1; 96 5; 97 5; 
 98 14; 99 26; 100 72; 101 50; 102 35; 
 103 25; 104 8; 105 8; 106 1; 107 1; 
 108 1; 109 1; 110 4; 111 2; 112 15; 
 113 7; 114 23; 115 112; 116 51; 117 33; 
 118 10; 119 8; 120 1; 121 0; 124 1; 
 125 0; 126 5; 127 4; 128 34; 129 16; 
 130 68; 131 1000; 132 267; 133 106; 134 19; 
 135 7; 136 1; 137 1; 138 0; 139 0; 
 140 0; 141 0; 142 5; 143 25; 144 324; 
 145 52; 146 27; 150 4; 151 1; 152 0; 
 153 0; 154 4; 155 5; 156 2; 157 2; 
 158 5; 159 5; 160 148; 161 20; 162 7; 
 163 3; 164 0; 165 0; 166 0; 169 0; 
 170 4; 171 1; 172 28; 173 4; 174 3; 
 175 0; 176 8; 177 4; 178 1; 179 0; 
 186 0; 187 0; 188 2; 189 1; 190 1; 
 191 0; 192 0; 200 0; 201 0; 202 0; 
 203 2; 204 33; 205 8; 206 3; 207 0; 
 215 0; 216 3; 217 4; 218 3; 219 181; 
 220 36; 221 16; 222 2; 223 0; 231 1; 
 232 1; 233 0; 234 13; 235 4; 236 1; 
 237 0; 244 1; 245 1; 246 0; 247 0; 
 248 5; 249 1; 250 0; 262 10; 263 2; 
 264 1; 330 0; 528 0; 534 0; 

Name: M000874_A136006-101-xxx_NA_383675,03_PRED_MDN35_FAME_1,2,4-Triazole, 3-amino- (2TMS)
Synon: MST N: 1,2,4-Triazole, 3-amino- (2TMS)
Synon: RI: 383675,03
Synon: RI MDN35 FAME: PRED
Synon: MST: A136006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A136006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000874_NA_correct
Synon: METB N: 1,2,4-Triazol-3-amine
Synon: METB N: 1,2,4-Triazole, 3-amino-
Synon: METB N: 1H-1,2,4-triazol-3-amine
Synon: METB N: 1H-1,2,4-triazol-3-ylamine
Synon: METB N: 2-Amino-1,3,4-triazole
Synon: METB N: 3-amino-1,2,4-triazole
Synon: METB N: 3-Amino-1,2,4-triazole
Synon: METB N: 3-amino-s-triazole
Synon: METB N: 3-AT
Synon: METB N: Aminotriazole
Synon: METB N: amitrol
Synon: METB N: Amitrol
Synon: METB N: amitrole
Synon: METB CAS: 61-82-5
Synon: METB KEGG: C11261
Synon: METB InChI: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
Synon: METB InChIKey: KLSJWNVTNUYHDU-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/45a663d4-9878-42f9-a38e-502fbb0de77b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H20N4Si2
MW: 228,443
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 321
Num Peaks: 181
 70 71; 71 147; 72 73; 76 6; 77 13; 
 78 13; 79 6; 80 0; 81 1; 82 4; 
 83 10; 84 86; 85 167; 86 71; 87 18; 
 88 7; 89 1; 90 1; 91 6; 92 2; 
 93 0; 94 2; 95 1; 96 4; 97 5; 
 98 14; 99 395; 100 104; 101 34; 102 16; 
 103 3; 104 1; 105 0; 106 0; 107 0; 
 108 0; 109 0; 110 2; 111 21; 112 12; 
 113 15; 114 39; 115 20; 116 38; 117 13; 
 118 5; 119 1; 120 0; 121 0; 122 0; 
 123 0; 124 1; 125 14; 126 26; 127 10; 
 128 5; 129 13; 130 60; 131 18; 132 12; 
 133 2; 134 1; 135 0; 136 0; 137 1; 
 138 1; 139 36; 140 59; 141 122; 142 25; 
 143 24; 144 16; 145 4; 146 11; 150 0; 
 151 1; 152 0; 153 1; 154 1; 155 20; 
 156 27; 157 73; 158 34; 159 9; 160 2; 
 161 0; 162 0; 163 0; 164 0; 165 0; 
 166 0; 167 1; 168 1; 169 1; 170 3; 
 171 321; 172 66; 173 27; 174 4; 175 1; 
 176 0; 177 0; 178 0; 179 0; 180 1; 
 181 21; 182 4; 183 5; 184 2; 185 1; 
 186 5; 187 2; 188 1; 189 1; 190 0; 
 191 0; 192 0; 193 0; 194 0; 195 1; 
 196 1; 197 15; 198 4; 199 2; 200 1; 
 201 1; 202 0; 203 0; 204 0; 205 0; 
 206 0; 207 0; 208 0; 209 0; 210 0; 
 211 0; 212 2; 213 1000; 214 208; 215 91; 
 216 12; 217 2; 218 0; 219 1; 220 1; 
 221 1; 222 1; 223 1; 224 1; 225 0; 
 226 0; 227 4; 228 214; 229 45; 230 18; 
 231 3; 232 1; 233 0; 234 0; 243 0; 
 244 0; 245 0; 246 0; 247 0; 258 0; 
 259 0; 260 0; 271 0; 272 0; 273 0; 
 285 0; 286 0; 287 0; 288 0; 299 0; 
 300 0; 301 0; 302 0; 338 0; 457 0; 
 510 0; 

Name: M000909_A136007-101-xxx_NA_384051,06_PRED_MDN35_FAME_Geraniol (1TMS)
Synon: MST N: Geraniol (1TMS)
Synon: RI: 384051,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A136007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A136007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000909_NA_correct
Synon: METB N: (2E)-3,7-dimethyl-2,6-octadien-1-ol
Synon: METB N: (2E)-3,7-dimethylocta-2,6-dien-1-ol
Synon: METB N: (E)-3,7-dimethyl-2,6-octadien-1-ol
Synon: METB N: (E)-geraniol
Synon: METB N: (E)-nerol
Synon: METB N: 2-trans-3,7-Dimethyl-2,6-octadien-1-ol
Synon: METB N: 3,7-dimethyl-trans-2,6-octadien-1-ol
Synon: METB N: geraniol
Synon: METB N: Geraniol
Synon: METB N: geranyl alcohol
Synon: METB N: lemonol
Synon: METB N: t-geraniol
Synon: METB N: trans-3,7-dimethyl-2,6-octadien-1-ol
Synon: METB N: trans-geraniol
Synon: METB KEGG: C01500
Synon: METB InChI: InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
Synon: METB InChIKey: GLZPCOQZEFWAFX-JXMROGBWSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/90e352f2-37a3-47fd-93a5-830af209c85c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H26OSi
MW: 226,431
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 322
Num Peaks: 87
 70 102; 72 36; 76 274; 77 372; 78 26; 
 79 257; 80 364; 81 276; 82 3; 83 19; 
 85 17; 89 7; 91 276; 92 181; 93 1000; 
 94 167; 95 188; 97 5; 99 31; 100 7; 
 101 114; 103 126; 105 12; 106 10; 107 166; 
 108 16; 109 17; 113 21; 115 64; 119 3; 
 121 809; 122 66; 123 164; 124 2; 125 5; 
 127 176; 129 22; 130 2; 131 107; 132 2; 
 135 21; 136 107; 138 2; 141 79; 143 459; 
 144 134; 145 7; 155 59; 156 164; 157 119; 
 158 24; 165 2; 169 93; 170 10; 175 3; 
 183 29; 211 5; 222 5; 261 7; 270 2; 
 286 2; 290 7; 313 2; 317 2; 346 2; 
 347 2; 359 2; 364 2; 377 2; 379 2; 
 383 2; 391 2; 393 2; 405 3; 455 2; 
 456 2; 485 2; 495 2; 503 7; 513 2; 
 514 2; 539 2; 543 3; 548 5; 549 3; 
 588 2; 590 7; 

Name: M000910_A136008-101-xxx_NA_413700,78_TRUE_MDN35_FAME_Serine, cyclo- (2TMS)
Synon: MST N: Serine, cyclo- (2TMS)
Synon: RI: 413700,78
Synon: RI MDN35 FAME: TRUE
Synon: MST: A136008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A136008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000910_NA_correct
Synon: METB N: (+)-4-Amino-3-isoxazolidinone
Synon: METB N: (4R)-4-aminoisoxazolidin-3-one
Synon: METB N: (R)-4-AMINO-ISOXAZOLIDIN-3-ONE
Synon: METB N: alpha-Cycloserine
Synon: METB N: cycloserine
Synon: METB N: D-Cycloserine
Synon: METB N: Serine, cyclo-
Synon: METB KEGG: C06682
Synon: METB InChI: InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1
Synon: METB InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c2d795ab-3b90-4822-b2d6-885566950906.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C6H14N2O2Si
MW: 174,273
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 323
Num Peaks: 166
 70 213; 71 52; 72 458; 76 56; 77 38; 
 78 3; 79 4; 81 1; 82 10; 83 12; 
 84 121; 85 61; 86 825; 87 93; 88 159; 
 89 796; 90 97; 91 33; 92 4; 93 3; 
 94 1; 95 1; 96 2; 97 3; 98 29; 
 99 41; 100 1000; 101 388; 102 391; 103 62; 
 104 22; 105 8; 106 1; 107 1; 108 1; 
 109 0; 110 2; 111 4; 112 4; 113 16; 
 114 19; 115 139; 116 933; 117 292; 118 64; 
 119 17; 120 2; 121 1; 122 0; 123 1; 
 124 1; 125 3; 126 11; 127 45; 128 38; 
 129 17; 130 102; 131 219; 132 69; 133 73; 
 134 13; 135 5; 136 0; 139 0; 140 1; 
 141 5; 142 17; 143 120; 144 19; 145 7; 
 146 183; 150 4; 151 2; 152 0; 153 0; 
 154 0; 155 1; 156 24; 157 11; 158 38; 
 159 22; 160 9; 161 3; 162 3; 163 1; 
 164 0; 165 0; 166 0; 167 0; 168 0; 
 169 0; 170 2; 171 112; 172 118; 173 82; 
 174 34; 175 14; 176 5; 177 1; 178 0; 
 179 0; 183 0; 184 2; 185 5; 186 2; 
 187 7; 188 68; 189 21; 190 7; 191 2; 
 192 0; 193 0; 197 0; 198 1; 199 4; 
 200 3; 201 240; 202 46; 203 21; 204 3; 
 205 1; 206 0; 207 0; 208 0; 213 0; 
 214 1; 215 24; 216 148; 217 31; 218 12; 
 219 2; 220 1; 221 0; 229 0; 231 8; 
 232 2; 233 1; 234 0; 235 0; 244 1; 
 245 0; 246 1; 247 0; 248 0; 249 0; 
 261 0; 262 0; 265 0; 275 0; 279 0; 
 295 0; 327 0; 329 0; 341 0; 359 0; 
 422 0; 471 0; 480 0; 483 0; 508 0; 
 528 0; 553 0; 566 0; 575 0; 578 0; 
 580 0; 

Name: M000903_A136009-101-xxx_NA_407532,19_TRUE_MDN35_FAME_Hydantoin, 1-methyl- (2TMS)
Synon: MST N: Hydantoin, 1-methyl- (2TMS)
Synon: RI: 407532,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A136009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A136009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000903_NA_correct
Synon: METB N: 1-Methylhydantoin
Synon: METB N: 1-methylimidazolidine-2,4-dione
Synon: METB N: Dioxy-creatinine
Synon: METB N: Hydantoin, 1-methyl-
Synon: METB N: N-methylhydantoin
Synon: METB N: N-Methylimidazolidine-2,4-dione
Synon: METB CAS: 616-04-6
Synon: METB KEGG: C02565
Synon: METB InChI: InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
Synon: METB InChIKey: RHYBFKMFHLPQPH-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ff6a3496-12f8-4c41-a44b-bd560f7788ca.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H22N2O2Si2
MW: 258,465
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 324
Num Peaks: 89
 70 179; 71 35; 72 263; 76 9; 77 13; 
 78 1; 79 6; 83 4; 84 34; 85 39; 
 86 118; 87 46; 88 8; 89 3; 98 6; 
 99 59; 100 1000; 101 104; 102 47; 103 8; 
 105 4; 110 6; 111 5; 112 5; 113 9; 
 114 57; 115 52; 116 30; 117 28; 126 7; 
 127 25; 128 50; 129 8; 130 70; 131 50; 
 132 20; 133 24; 134 1; 140 1; 141 14; 
 142 60; 143 29; 144 10; 145 6; 146 6; 
 153 18; 155 3; 156 5; 157 2; 158 16; 
 159 3; 160 1; 166 0; 167 13; 168 28; 
 169 43; 170 140; 171 22; 172 13; 173 2; 
 174 17; 175 3; 183 23; 184 171; 185 38; 
 186 26; 187 6; 188 10; 189 3; 193 1; 
 200 8; 201 3; 202 2; 203 2; 213 6; 
 227 4; 228 1; 229 1; 241 13; 242 5; 
 243 283; 244 62; 245 19; 257 25; 258 577; 
 259 129; 260 52; 261 5; 278 0; 

Name: M000000_A136010-101-xxx_NA_385738,09_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 385738,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A136010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A136010-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/474aabb9-3242-4417-9310-3d12d1e27cac.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 325
Num Peaks: 408
 70 247; 71 25; 72 239; 76 55; 77 43; 
 78 8; 79 19; 80 24; 81 12; 82 5; 
 83 30; 84 98; 85 31; 86 52; 87 6; 
 88 3; 89 4; 90 8; 91 30; 92 184; 
 93 85; 94 22; 95 18; 96 8; 97 49; 
 98 10; 99 10; 100 171; 101 17; 102 13; 
 104 1; 105 0; 106 8; 107 4; 108 17; 
 109 19; 110 14; 111 11; 112 3; 113 5; 
 114 0; 118 2; 119 12; 120 109; 121 12; 
 122 11; 123 275; 124 117; 125 30; 126 5; 
 127 1; 128 3; 129 3; 130 0; 132 0; 
 134 7; 135 2; 136 13; 137 11; 138 6; 
 139 14; 140 3; 141 2; 142 0; 143 3; 
 144 0; 146 0; 150 79; 151 18; 152 19; 
 153 4; 154 6; 155 1; 156 0; 158 1; 
 159 0; 160 0; 162 0; 163 0; 164 7; 
 165 6; 166 76; 167 50; 168 10; 169 3; 
 170 0; 171 0; 172 0; 173 0; 174 0; 
 176 7; 177 2; 178 2; 179 5; 180 5; 
 181 2; 182 1; 183 0; 184 1; 185 0; 
 192 1; 193 4; 194 1000; 195 157; 196 47; 
 197 4; 198 0; 199 1; 200 1; 201 0; 
 202 0; 203 0; 204 0; 205 0; 206 0; 
 208 1; 209 253; 210 42; 211 12; 212 1; 
 213 2; 214 0; 223 0; 227 0; 228 1; 
 234 0; 236 0; 245 3; 246 0; 247 0; 
 249 0; 251 0; 253 0; 257 0; 258 0; 
 260 0; 261 0; 264 0; 265 0; 269 0; 
 270 0; 271 0; 272 0; 275 0; 276 0; 
 277 0; 281 0; 282 0; 283 0; 284 0; 
 285 0; 286 0; 287 0; 288 0; 289 0; 
 291 0; 294 0; 295 0; 296 0; 297 0; 
 298 0; 299 0; 300 0; 301 0; 302 0; 
 303 0; 305 0; 306 0; 307 0; 308 0; 
 309 0; 310 0; 311 0; 312 0; 313 0; 
 319 0; 321 0; 322 0; 323 0; 324 0; 
 325 0; 326 0; 327 0; 331 0; 332 0; 
 333 0; 336 0; 337 0; 338 0; 339 0; 
 340 0; 341 0; 342 0; 344 0; 345 0; 
 346 0; 347 0; 348 0; 349 0; 350 0; 
 351 0; 352 0; 353 0; 354 0; 356 0; 
 357 0; 358 0; 359 0; 360 0; 361 0; 
 362 0; 363 0; 364 0; 365 0; 366 0; 
 367 0; 368 0; 369 0; 371 0; 372 0; 
 373 0; 376 0; 377 0; 378 0; 379 0; 
 380 0; 381 0; 382 0; 383 0; 384 0; 
 385 0; 386 0; 387 0; 388 0; 390 0; 
 391 0; 394 0; 395 0; 396 0; 398 0; 
 399 0; 400 0; 401 0; 402 0; 403 0; 
 404 0; 405 0; 406 0; 407 0; 408 0; 
 409 0; 411 0; 412 0; 413 0; 414 0; 
 415 0; 416 0; 417 0; 418 0; 419 0; 
 420 0; 422 0; 423 0; 424 0; 426 0; 
 427 0; 428 0; 429 0; 430 0; 431 0; 
 433 0; 434 0; 435 0; 436 0; 437 0; 
 438 0; 439 0; 440 0; 442 0; 443 0; 
 444 0; 445 0; 446 0; 447 0; 448 0; 
 450 0; 452 0; 453 0; 454 0; 455 0; 
 457 0; 459 0; 460 0; 461 0; 462 0; 
 463 0; 464 0; 466 0; 467 0; 468 0; 
 469 0; 472 0; 473 0; 475 0; 476 0; 
 477 0; 478 0; 479 0; 480 0; 481 0; 
 483 0; 484 0; 485 0; 486 0; 487 0; 
 488 0; 489 0; 490 0; 491 0; 492 0; 
 493 0; 494 0; 495 0; 496 0; 497 0; 
 498 0; 499 0; 500 0; 501 0; 502 0; 
 503 0; 504 0; 505 0; 507 0; 508 0; 
 509 0; 512 0; 513 0; 514 0; 515 0; 
 516 0; 517 0; 519 0; 521 0; 522 0; 
 523 0; 525 0; 527 0; 528 0; 529 0; 
 530 0; 531 0; 532 0; 533 0; 534 0; 
 535 0; 536 0; 537 0; 538 0; 539 0; 
 540 0; 541 0; 543 0; 544 0; 545 0; 
 546 0; 547 0; 548 0; 549 0; 550 0; 
 551 0; 552 0; 553 0; 554 0; 556 0; 
 557 0; 560 0; 561 0; 562 0; 563 0; 
 564 0; 565 0; 566 0; 567 0; 568 0; 
 569 0; 570 0; 571 0; 573 0; 574 0; 
 575 0; 576 0; 577 0; 579 0; 581 0; 
 582 0; 583 0; 585 0; 588 0; 590 0; 
 591 0; 594 0; 595 0; 596 0; 597 0; 
 598 0; 599 0; 600 0; 

Name: M000000_A136012-101-xxx_NA_382841,66_PRED_MDN35_FAME_O-Toluic-acid_1TMS
Synon: MST N: O-Toluic-acid_1TMS
Synon: RI: 382841,66
Synon: RI MDN35 FAME: PRED
Synon: MST: A136012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A136012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/93737753-44d7-4eac-b3c4-113089fc9518.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 326
Num Peaks: 67
 76 11; 77 11; 81 9; 82 4; 83 3; 
 85 10; 87 5; 89 84; 91 399; 92 40; 
 93 4; 94 2; 95 6; 97 28; 101 4; 
 103 14; 104 6; 105 11; 107 4; 116 6; 
 117 31; 119 890; 120 56; 121 10; 129 17; 
 131 15; 132 11; 133 13; 135 11; 136 3; 
 138 1; 140 2; 145 11; 150 103; 151 13; 
 154 2; 158 2; 164 3; 169 1; 172 1; 
 175 2; 187 2; 188 1; 190 2; 193 1000; 
 194 141; 195 45; 196 2; 201 3; 205 2; 
 207 18; 208 101; 209 26; 210 5; 211 2; 
 213 1; 215 38; 216 4; 224 2; 229 1; 
 231 1; 235 2; 240 1; 245 1; 250 1; 
 253 1; 282 2; 

Name: M000067_A137001-101-xxx_NA_371909,34_TRUE_MDN35_FAME_Fumaric acid (2TMS)
Synon: MST N: Fumaric acid (2TMS)
Synon: RI: 371909,34
Synon: RI MDN35 FAME: TRUE
Synon: MST: A137001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A137001-101-xxx_
Synon: MST SEL MASS: 245|115|217|143
Synon: METB: M000067_E-_preferred
Synon: METB N: (2E)-2-butenedioic acid
Synon: METB N: (2E)-but-2-enedioic acid
Synon: METB N: (E)-2-butenedioic acid
Synon: METB N: But-2-enedioic acid, E-
Synon: METB N: fumaric acid
Synon: METB N: Fumaric acid
Synon: METB N: Fumarsaeure
Synon: METB N: Furmaric acid
Synon: METB N: trans-1,2-ethylenedicarboxylic acid
Synon: METB N: trans-but-2-enedioic acid
Synon: METB N: trans-Butenedioic acid
Synon: METB CAS: 110-17-8
Synon: METB KEGG: C00122
Synon: METB MAPMAN: fumarate
Synon: METB InChI: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
Synon: METB InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
Synon: METB CLASS: Acid (Dicarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a6f751bb-bf57-4852-9368-825eff3c501b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H20O4Si2
MW: 260,435
CAS#: 17962-03-7
Comment: consensus spectrum of 26 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 331
Num Peaks: 70
 70 13; 71 15; 72 38; 76 39; 77 27; 
 81 9; 82 25; 83 193; 84 80; 85 36; 
 86 7; 87 9; 89 12; 93 5; 97 11; 
 98 21; 99 21; 100 8; 101 7; 102 4; 
 103 18; 104 11; 105 8; 111 6; 113 26; 
 115 111; 116 16; 117 29; 119 12; 126 19; 
 127 45; 128 22; 129 10; 131 25; 132 10; 
 133 151; 134 22; 135 17; 136 2; 141 4; 
 142 10; 143 247; 144 30; 145 15; 150 14; 
 151 6; 155 77; 156 15; 157 43; 158 7; 
 159 10; 160 2; 170 16; 171 21; 172 4; 
 173 12; 174 3; 201 10; 202 3; 215 9; 
 216 2; 217 55; 218 14; 219 6; 242 4; 
 245 1000; 246 220; 247 102; 248 14; 249 3; 

Name: M000019_A137002-101-xxx_NA_380616,94_PRED_MDN35_FAME_Homoserine (2TMS)
Synon: MST N: Homoserine (2TMS)
Synon: RI: 380616,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A137002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A137002-101-xxx_
Synon: MST SEL MASS: 146|103|158|248|130
Synon: METB: M000019_L-_preferred
Synon: METB N: (+/-)-2-Amino-4-hydroxybutynic acid)
Synon: METB N: (2R)-2-amino-4-hydroxybutanoic acid
Synon: METB N: (2S)-2-amino-4-hydroxybutanoic acid
Synon: METB N: (R)-()-2-Amino-4-hydroxybutyric acid
Synon: METB N: (R)-2-Amino-4-hydroxybutyric acid
Synon: METB N: (S)-2-Amino-4-hydroxybutyric acid
Synon: METB N: 2-amino-4-hydroxybutanoic acid
Synon: METB N: 2-Amino-4-hydroxybutyric acid
Synon: METB N: 5-(Aminomethyl)-2-chloropyridine
Synon: METB N: Butanoic acid, 2-amino-4-hydroxy-, D-
Synon: METB N: Butanoic acid, 2-amino-4-hydroxy-, L-
Synon: METB N: D-homoserine
Synon: METB N: D-Homoserine
Synon: METB N: DL-Homoserine
Synon: METB N: homoserine
Synon: METB N: Homoserine
Synon: METB N: Homoserine, D-
Synon: METB N: Homoserine, DL-
Synon: METB N: Homoserine, L-
Synon: METB N: Hse
Synon: METB N: L-homoserine
Synon: METB N: L-Homoserine
Synon: METB CAS: 672-15-1
Synon: METB KEGG: C00263
Synon: METB MAPMAN: homoserine
Synon: METB InChI: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
Synon: METB InChIKey: UKAUYVFTDYCKQA-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000019_D-_rare
Synon: METB N: (+/-)-2-Amino-4-hydroxybutynic acid)
Synon: METB N: (2R)-2-amino-4-hydroxybutanoic acid
Synon: METB N: (2S)-2-amino-4-hydroxybutanoic acid
Synon: METB N: (R)-()-2-Amino-4-hydroxybutyric acid
Synon: METB N: (R)-2-Amino-4-hydroxybutyric acid
Synon: METB N: (S)-2-Amino-4-hydroxybutyric acid
Synon: METB N: 2-amino-4-hydroxybutanoic acid
Synon: METB N: 2-Amino-4-hydroxybutyric acid
Synon: METB N: 5-(Aminomethyl)-2-chloropyridine
Synon: METB N: Butanoic acid, 2-amino-4-hydroxy-, D-
Synon: METB N: Butanoic acid, 2-amino-4-hydroxy-, L-
Synon: METB N: D-homoserine
Synon: METB N: D-Homoserine
Synon: METB N: DL-Homoserine
Synon: METB N: homoserine
Synon: METB N: Homoserine
Synon: METB N: Homoserine, D-
Synon: METB N: Homoserine, DL-
Synon: METB N: Homoserine, L-
Synon: METB N: Hse
Synon: METB N: L-homoserine
Synon: METB N: L-Homoserine
Synon: METB CAS: 6027-21-0
Synon: METB KEGG: C00263
Synon: METB MAPMAN: homoserine
Synon: METB InChI: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1
Synon: METB InChIKey: UKAUYVFTDYCKQA-GSVOUGTGSA-N
Synon: METB: M000019_DL-_correct
Synon: METB N: (+/-)-2-Amino-4-hydroxybutynic acid)
Synon: METB N: (2R)-2-amino-4-hydroxybutanoic acid
Synon: METB N: (2S)-2-amino-4-hydroxybutanoic acid
Synon: METB N: (R)-()-2-Amino-4-hydroxybutyric acid
Synon: METB N: (R)-2-Amino-4-hydroxybutyric acid
Synon: METB N: (S)-2-Amino-4-hydroxybutyric acid
Synon: METB N: 2-amino-4-hydroxybutanoic acid
Synon: METB N: 2-Amino-4-hydroxybutyric acid
Synon: METB N: 5-(Aminomethyl)-2-chloropyridine
Synon: METB N: Butanoic acid, 2-amino-4-hydroxy-, D-
Synon: METB N: Butanoic acid, 2-amino-4-hydroxy-, L-
Synon: METB N: D-homoserine
Synon: METB N: D-Homoserine
Synon: METB N: DL-Homoserine
Synon: METB N: homoserine
Synon: METB N: Homoserine
Synon: METB N: Homoserine, D-
Synon: METB N: Homoserine, DL-
Synon: METB N: Homoserine, L-
Synon: METB N: Hse
Synon: METB N: L-homoserine
Synon: METB N: L-Homoserine
Synon: METB CAS: 1927-25-9
Synon: METB KEGG: C00263
Synon: METB MAPMAN: homoserine
Synon: METB InChI: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)
Synon: METB InChIKey: UKAUYVFTDYCKQA-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b8d69363-e1bb-4871-a2f9-26f219e40238.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H25NO3Si2
MW: 263,482
CAS#: NA
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 332
Num Peaks: 81
 70 21; 71 12; 72 54; 76 48; 77 29; 
 78 4; 79 13; 80 1; 82 4; 83 72; 
 84 33; 85 11; 86 21; 87 45; 88 23; 
 89 15; 90 7; 91 7; 92 1; 93 3; 
 94 1; 96 2; 97 2; 98 23; 99 18; 
 100 110; 101 33; 103 1000; 104 98; 105 50; 
 106 3; 110 2; 112 10; 113 5; 114 22; 
 115 10; 116 93; 117 42; 118 12; 119 7; 
 128 81; 129 26; 130 266; 131 65; 132 22; 
 133 36; 134 6; 135 4; 140 3; 142 3; 
 143 2; 144 26; 145 6; 146 993; 150 4; 
 151 2; 156 12; 157 5; 158 97; 159 12; 
 160 6; 161 1; 172 2; 173 31; 174 8; 
 175 2; 177 7; 178 1; 202 2; 204 2; 
 218 5; 219 2; 220 20; 221 4; 222 1; 
 230 4; 246 3; 248 28; 249 5; 250 2; 
 263 1; 

Name: M000465_A137003-101-xxx_NA_374494,59_PRED_MDN35_FAME_Maleic acid, 2-methyl- (2TMS)
Synon: MST N: Maleic acid, 2-methyl- (2TMS)
Synon: RI: 374494,59
Synon: RI MDN35 FAME: PRED
Synon: MST: A137003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A137003-101-xxx_
Synon: MST SEL MASS: 259|184|122|157|231
Synon: METB: M000465_Z-_preferred
Synon: METB N: (2Z)-2-methylbut-2-enedioic acid
Synon: METB N: 2-Methyl-2-butenedioic acid
Synon: METB N: 2-methylmaleic acid
Synon: METB N: cis-Methylbutenedioic acid
Synon: METB N: citraconic acid
Synon: METB N: Maleic acid, 2-methyl-
Synon: METB N: Methylmaleic acid
Synon: METB CAS: 498-23-7
Synon: METB KEGG: C01732
Synon: METB InChI: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
Synon: METB InChIKey: HNEGQIOMVPPMNR-IHWYPQMZSA-N
Synon: METB CLASS: Acid (Dicarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a1f6c044-37a6-4c76-a1a8-ed4ac68a11ef.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H22O4Si2
MW: 274,461
CAS#: 77220-12-3
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 333
Num Peaks: 69
 70 60; 71 134; 72 433; 76 119; 77 418; 
 78 45; 79 60; 81 90; 82 194; 83 672; 
 84 119; 85 119; 87 60; 89 60; 91 15; 
 92 15; 93 15; 94 75; 95 60; 96 75; 
 97 1000; 98 328; 99 313; 108 15; 111 15; 
 112 224; 113 149; 115 194; 122 284; 123 15; 
 125 45; 127 149; 128 30; 131 90; 133 612; 
 140 194; 141 254; 142 90; 144 30; 145 15; 
 150 119; 151 30; 156 134; 157 433; 158 30; 
 159 15; 169 90; 170 30; 171 60; 173 30; 
 184 493; 185 164; 186 30; 187 15; 201 15; 
 213 15; 215 45; 216 15; 229 164; 230 30; 
 231 30; 247 45; 256 75; 257 15; 258 15; 
 259 955; 260 194; 261 75; 262 15; 

Name: M000528_A137004-101-xxx_NA_375026,84_TRUE_MDN35_FAME_2-Piperidinecarboxylic acid (2TMS)
Synon: MST N: 2-Piperidinecarboxylic acid (2TMS)
Synon: RI: 375026,84
Synon: RI MDN35 FAME: TRUE
Synon: MST: A137004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A137004-101-xxx_
Synon: MST SEL MASS: 156|230|128|133|147
Synon: METB: M000528_L-_preferred
Synon: METB N: (2S)-piperidine-2-carboxylic acid
Synon: METB N: (S)-(-)-pipecolic acid
Synon: METB N: (S)-pipecolic acid
Synon: METB N: (S)-piperidine-2-carboxylic acid
Synon: METB N: 2-Piperidinecarboxylic acid
Synon: METB N: L-(-)-pipecolic acid
Synon: METB N: L-pipecolic acid
Synon: METB N: L-Pipecolinic acid
Synon: METB N: Pipecolic acid
Synon: METB N: Pipecolinic acid
Synon: METB CAS: 3105-95-1
Synon: METB KEGG: C00408
Synon: METB InChI: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
Synon: METB InChIKey: HXEACLLIILLPRG-YFKPBYRVSA-N
Synon: METB CLASS: Acid (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/df1ae543-6246-46e7-8c8f-d01a80dbdd57.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H27NO2Si2
MW: 273,520
CAS#: 55255-44-2
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 334
Num Peaks: 86
 70 13; 71 12; 72 24; 76 6; 77 8; 
 80 8; 81 4; 82 22; 83 12; 84 48; 
 85 13; 86 21; 87 7; 88 3; 89 2; 
 91 1; 93 2; 94 7; 95 2; 96 3; 
 97 4; 98 7; 99 9; 100 15; 101 5; 
 102 6; 103 8; 104 1; 105 3; 108 2; 
 110 3; 111 3; 112 17; 113 9; 114 9; 
 115 5; 116 3; 117 10; 118 2; 119 4; 
 122 3; 124 2; 126 11; 127 3; 128 20; 
 129 12; 130 4; 131 14; 132 4; 133 27; 
 134 5; 135 3; 138 1; 140 8; 141 3; 
 142 3; 143 1; 145 1; 152 3; 154 12; 
 156 1000; 157 182; 158 56; 159 6; 160 2; 
 161 1; 168 8; 169 2; 170 2; 175 5; 
 176 1; 182 2; 184 9; 185 2; 186 1; 
 200 2; 230 72; 231 17; 232 10; 233 2; 
 244 3; 258 7; 259 2; 260 1; 273 3; 
 274 1; 

Name: M000628_A137007-101-xxx_NA_377176,62_TRUE_MDN35_FAME_Leucine, cyclo- (2TMS)
Synon: MST N: Leucine, cyclo- (2TMS)
Synon: RI: 377176,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A137007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A137007-101-xxx_
Synon: MST SEL MASS: 156|230|258|168|84
Synon: METB: M000628_L-_preferred
Synon: METB N: 1-Amino-1-cyclopentanecarboxylic acid
Synon: METB N: 1-aminocyclopentane-1-carboxylic acid
Synon: METB N: 1-Amino-cyclopentanecarboxylic acid
Synon: METB N: 1-AMINOCYCLOPENTANECARBOXYLIC ACID
Synon: METB N: Cycloleucine
Synon: METB N: Cycloleucine1-Amino-cyclopentanecarboxylic acid
Synon: METB N: Cyclopentanecarboxylic acid, 1-amino-
Synon: METB N: Leucine, Cyclo-
Synon: METB CAS: 52-52-8
Synon: METB KEGG: C03969
Synon: METB InChI: InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)
Synon: METB InChIKey: NILQLFBWTXNUOE-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000628_DL-_correct
Synon: METB N: 1-Amino-1-cyclopentanecarboxylic acid
Synon: METB N: 1-aminocyclopentane-1-carboxylic acid
Synon: METB N: 1-Amino-cyclopentanecarboxylic acid
Synon: METB N: 1-AMINOCYCLOPENTANECARBOXYLIC ACID
Synon: METB N: Cycloleucine
Synon: METB N: Cycloleucine1-Amino-cyclopentanecarboxylic acid
Synon: METB N: Cyclopentanecarboxylic acid, 1-amino-
Synon: METB N: Leucine, Cyclo-
Synon: METB KEGG: C03969
Synon: METB InChI: InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)
Synon: METB InChIKey: NILQLFBWTXNUOE-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9c59e4ca-4d98-426c-8636-34544599bf40.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H27NO2Si2
MW: 273,520
CAS#: 56273-05-3
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 335
Num Peaks: 88
 70 7; 71 6; 76 6; 77 6; 79 2; 
 80 5; 81 2; 82 18; 83 6; 84 34; 
 85 11; 86 9; 87 5; 88 1; 89 2; 
 90 2; 93 2; 94 8; 95 7; 96 3; 
 97 3; 98 12; 99 6; 100 16; 101 5; 
 102 3; 103 6; 105 2; 106 1; 107 1; 
 108 2; 110 4; 111 2; 112 9; 113 5; 
 114 8; 115 5; 116 2; 117 8; 118 2; 
 119 3; 124 4; 125 2; 126 17; 127 3; 
 128 5; 129 2; 130 2; 131 12; 132 7; 
 133 24; 134 4; 135 2; 138 4; 140 28; 
 141 7; 142 3; 143 1; 150 1; 154 19; 
 156 1000; 157 152; 158 48; 159 12; 160 1; 
 166 1; 168 53; 169 12; 170 4; 172 2; 
 174 2; 175 1; 182 1; 184 1; 186 1; 
 200 1; 202 1; 214 5; 215 1; 216 1; 
 228 1; 230 52; 231 14; 232 6; 233 1; 
 244 1; 258 5; 259 1; 

Name: M000893_A137008-101-xxx_NA_364662,38_TRUE_MDN35_FAME_Propanoic acid, 2-amino-2-methyl-3-hydroxy- (3TMS)
Synon: MST N: Propanoic acid, 2-amino-2-methyl-3-hydroxy- (3TMS)
Synon: RI: 364662,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A137008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A137008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000893_DL-_correct
Synon: METB N: 2-methylserine
Synon: METB N: alpha-Methyl-DL-serine
Synon: METB N: Propanoic acid, 2-amino-2-methyl-3-hydroxy-
Synon: METB KEGG: C02115
Synon: METB InChI: InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)
Synon: METB InChIKey: CDUUKBXTEOFITR-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7868c0ec-8908-4f05-95ac-04071736c633.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H33NO3Si3
MW: 335,663
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 336
Num Peaks: 202
 70 56; 71 24; 72 90; 76 35; 77 21; 
 80 1; 81 1; 82 4; 83 7; 84 65; 
 85 25; 86 23; 87 82; 88 26; 89 23; 
 90 5; 91 3; 92 1; 93 1; 94 1; 
 95 2; 96 4; 97 5; 98 19; 99 26; 
 100 113; 101 26; 102 25; 103 83; 104 11; 
 105 16; 106 2; 107 1; 108 0; 109 1; 
 110 3; 111 3; 112 21; 113 18; 114 1000; 
 115 214; 116 74; 117 55; 118 15; 119 26; 
 120 4; 121 3; 122 1; 123 0; 124 1; 
 125 1; 126 5; 127 2; 128 456; 129 94; 
 130 206; 131 160; 132 106; 133 220; 134 40; 
 135 29; 136 4; 137 2; 138 1; 139 0; 
 140 4; 141 3; 142 12; 143 7; 144 46; 
 145 12; 146 35; 150 12; 151 5; 152 1; 
 153 0; 154 1; 155 1; 156 15; 157 7; 
 158 21; 159 6; 160 16; 161 10; 162 7; 
 163 30; 164 6; 165 3; 166 1; 167 1; 
 168 1; 169 1; 170 3; 171 2; 172 22; 
 173 10; 174 53; 175 18; 176 12; 177 10; 
 178 3; 179 2; 180 1; 181 1; 182 1; 
 183 1; 184 2; 185 1; 186 14; 187 7; 
 188 34; 189 34; 190 12; 191 26; 192 6; 
 193 3; 194 1; 195 1; 196 1; 197 0; 
 198 1; 199 0; 200 1; 201 1; 202 115; 
 203 31; 204 19; 205 6; 206 2; 207 1; 
 208 1; 209 0; 210 0; 211 0; 212 0; 
 213 0; 214 3; 215 1; 216 5; 217 20; 
 218 647; 219 146; 220 66; 221 18; 222 4; 
 223 2; 224 1; 225 0; 228 1; 229 1; 
 230 84; 231 34; 232 985; 233 206; 234 88; 
 235 12; 236 3; 237 1; 238 1; 239 0; 
 244 1; 245 1; 246 2; 247 4; 248 2; 
 249 1; 250 1; 251 0; 252 0; 257 0; 
 261 0; 262 0; 263 0; 264 0; 265 0; 
 266 0; 271 0; 275 0; 276 2; 277 1; 
 278 0; 279 0; 280 0; 290 0; 291 1; 
 292 94; 293 31; 294 15; 295 3; 296 1; 
 304 1; 305 0; 306 0; 307 0; 308 0; 
 318 0; 319 0; 320 57; 321 17; 322 9; 
 323 2; 324 0; 

Name: M000911_A137009-101-xxx_NA_425267,88_TRUE_MDN35_FAME_Thiazole, 4-methyl-5-hydroxyethyl- (1TMS)
Synon: MST N: Thiazole, 4-methyl-5-hydroxyethyl- (1TMS)
Synon: RI: 425267,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A137009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A137009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000911_NA_correct
Synon: METB N: 2-(4-methyl-1,3-thiazol-5-yl)ethanol
Synon: METB N: 4-methyl-5-(2'-hydroxyethyl)-thiazole
Synon: METB N: 4-Methyl-5-(2-hydroxyethyl)-thiazole
Synon: METB N: 5-(2-hydroxyethyl)-4-methylthiazole
Synon: METB N: Thiazole, 4-methyl-5-hydroxyethyl-
Synon: METB KEGG: C04294
Synon: METB InChI: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
Synon: METB InChIKey: BKAWJIRCKVUVED-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ad0d534c-e5b7-48b8-a776-4a1cc24ae9ed.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H17NOSSi
MW: 215,389
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 337
Num Peaks: 145
 70 42; 71 85; 72 54; 76 30; 77 27; 
 78 3; 79 6; 80 5; 81 6; 82 8; 
 83 57; 84 35; 85 116; 86 14; 87 21; 
 88 56; 89 9; 90 17; 91 36; 92 9; 
 93 12; 94 4; 95 5; 96 2; 97 58; 
 98 32; 99 41; 100 30; 101 21; 102 5; 
 103 1000; 104 95; 105 41; 106 3; 107 2; 
 108 1; 109 5; 110 2; 111 9; 112 82; 
 113 16; 114 6; 115 13; 116 5; 117 5; 
 118 0; 119 2; 123 1; 124 12; 125 14; 
 126 116; 127 23; 128 8; 129 6; 131 4; 
 133 1; 134 1; 138 0; 139 2; 140 1; 
 141 3; 142 5; 143 26; 144 3; 145 4; 
 146 1; 152 0; 153 0; 154 2; 156 1; 
 157 4; 158 2; 159 2; 165 1; 166 1; 
 168 2; 169 1; 170 10; 171 1; 173 17; 
 174 1; 175 2; 178 0; 179 0; 182 1; 
 184 3; 185 142; 186 23; 187 13; 188 1; 
 198 2; 199 1; 200 160; 201 24; 202 14; 
 203 2; 204 1; 214 1; 215 136; 216 21; 
 217 12; 218 2; 230 0; 257 0; 286 0; 
 289 0; 290 0; 291 0; 292 0; 302 0; 
 305 0; 333 0; 340 0; 362 1; 363 0; 
 367 0; 379 1; 381 0; 388 0; 410 0; 
 418 1; 424 0; 431 1; 435 1; 467 0; 
 476 0; 487 0; 492 0; 493 0; 498 1; 
 501 0; 505 0; 510 0; 519 0; 528 0; 
 530 0; 536 1; 539 1; 541 1; 549 0; 
 578 0; 579 0; 585 1; 587 0; 598 0; 

Name: M000933_A137010-101-xxx_NA_394021,84_PRED_MDN35_FAME_Cysteine, seleno-methyl- (1TMS)
Synon: MST N: Cysteine, seleno-methyl- (1TMS)
Synon: RI: 394021,84
Synon: RI MDN35 FAME: PRED
Synon: MST: A137010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A137010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000933_L-_correct
Synon: METB N: (2R)-2-amino-3-methylselanylpropanoic acid
Synon: METB N: (R)-2-Amino-3-(methylseleno)propionic acid
Synon: METB N: 3-(Methylseleno)-L-alanine
Synon: METB N: Cysteine, seleno-methyl-
Synon: METB N: Methylselenocysteine
Synon: METB N: Selenium methyl cysteine
Synon: METB N: Selenium-methylselenocystine
Synon: METB N: Selenohomocysteine
Synon: METB N: Selenomethylselenocysteine
Synon: METB N: Se-methyl-L-selenocysteine
Synon: METB N: Se-methylselenocysteine
Synon: METB N: Se-Methyl-selenocysteine
Synon: METB N: Se-methyl-seleno-L-cysteine
Synon: METB N: Se-Methyl-Seleno-L-Cysteine
Synon: METB CAS: 26046-90-2
Synon: METB KEGG: C05689
Synon: METB InChI: InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Synon: METB InChIKey: XDSSPSLGNGIIHP-VKHMYHEASA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f6be2836-6e34-4240-a7dc-efcd99cb4cd1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C7H15NO2SSeSi
MW: 284,311
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 338
Num Peaks: 275
 70 29; 71 14; 72 35; 76 104; 77 62; 
 78 31; 79 19; 80 55; 81 31; 82 13; 
 83 31; 84 7; 85 26; 86 34; 87 49; 
 88 19; 89 26; 90 29; 91 114; 92 62; 
 93 130; 94 81; 95 104; 96 48; 97 18; 
 98 9; 99 8; 100 40; 101 9; 102 54; 
 103 66; 104 37; 105 28; 106 44; 107 71; 
 108 60; 109 92; 110 114; 111 20; 112 21; 
 113 2; 114 2; 115 4; 116 41; 117 49; 
 118 28; 119 16; 120 24; 121 16; 122 38; 
 123 22; 124 9; 125 6; 126 1; 127 1; 
 128 58; 129 50; 130 149; 131 41; 132 31; 
 133 8; 134 205; 135 176; 136 507; 137 27; 
 138 1000; 139 41; 140 176; 141 8; 142 2; 
 143 2; 144 55; 145 8; 146 136; 150 3; 
 151 7; 152 2; 153 13; 154 2; 155 5; 
 156 0; 157 0; 158 0; 159 9; 160 7; 
 161 2; 162 1; 163 1; 164 2; 165 1; 
 166 1; 167 1; 168 1; 169 1; 170 0; 
 171 0; 172 0; 173 0; 174 0; 175 0; 
 176 1; 177 1; 178 1; 179 3; 180 1; 
 181 2; 182 1; 183 3; 184 1; 185 1; 
 186 0; 187 0; 188 0; 190 3; 191 3; 
 192 8; 193 4; 194 15; 195 8; 196 4; 
 197 2; 198 0; 199 0; 204 0; 205 1; 
 206 1; 207 3; 208 5; 209 7; 210 9; 
 211 10; 212 15; 213 5; 214 3; 215 1; 
 216 0; 217 0; 218 1; 219 2; 220 4; 
 221 3; 222 6; 223 6; 224 2; 225 1; 
 226 0; 229 0; 231 0; 232 0; 233 0; 
 234 1; 235 1; 236 5; 237 2; 238 10; 
 239 1; 240 9; 241 1; 242 2; 243 0; 
 244 0; 246 0; 248 0; 249 0; 250 0; 
 251 6; 252 6; 253 17; 254 3; 255 34; 
 256 5; 257 7; 258 1; 259 0; 268 0; 
 271 0; 272 0; 273 0; 275 0; 282 0; 
 283 0; 285 0; 286 0; 289 0; 291 0; 
 295 0; 300 0; 301 0; 303 0; 312 0; 
 314 0; 316 0; 319 0; 326 0; 327 0; 
 331 0; 332 0; 333 0; 338 0; 344 0; 
 347 0; 350 0; 352 0; 353 0; 355 0; 
 361 0; 370 0; 383 0; 390 0; 392 0; 
 396 0; 414 0; 420 0; 430 0; 434 0; 
 440 0; 446 0; 449 0; 450 0; 451 0; 
 454 0; 455 0; 456 0; 457 0; 460 0; 
 466 0; 468 0; 469 0; 478 0; 479 0; 
 480 0; 481 0; 484 0; 485 0; 489 0; 
 490 0; 491 0; 492 0; 494 0; 499 0; 
 500 0; 501 0; 504 0; 505 0; 509 0; 
 511 0; 516 0; 521 0; 524 0; 529 0; 
 531 0; 532 0; 535 0; 538 0; 541 0; 
 542 0; 544 0; 546 0; 549 0; 550 0; 
 563 0; 565 0; 566 0; 567 0; 569 0; 
 582 0; 583 0; 585 0; 586 0; 587 0; 
 588 0; 595 0; 597 0; 599 0; 600 0; 

Name: M000000_A137012-101-xxx_NA_393490,06_TRUE_MDN35_FAME_NA137012 (classified unknown)
Synon: MST N: NA137012 (classified unknown)
Synon: RI: 393490,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A137012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A137012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/319c158e-a8b4-4235-9054-4f3c56510275.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 339
Num Peaks: 302
 70 134; 71 40; 72 220; 78 17; 79 37; 
 81 11; 82 19; 83 14; 84 102; 85 49; 
 86 482; 87 87; 88 30; 89 29; 90 7; 
 91 13; 92 10; 93 8; 94 32; 96 12; 
 98 46; 99 25; 100 556; 101 365; 102 114; 
 103 75; 104 16; 105 15; 107 6; 109 11; 
 110 12; 112 21; 113 72; 114 175; 115 104; 
 116 214; 117 32; 118 3; 120 25; 121 215; 
 122 17; 123 11; 124 13; 125 11; 126 30; 
 127 11; 128 96; 129 1000; 130 282; 131 74; 
 132 6; 133 33; 134 7; 135 13; 139 7; 
 140 15; 141 8; 142 543; 143 58; 144 33; 
 145 24; 152 12; 153 15; 154 11; 156 229; 
 157 238; 158 44; 159 10; 161 6; 163 6; 
 164 8; 166 10; 167 24; 168 8; 169 17; 
 170 19; 171 12; 179 2; 180 10; 181 6; 
 182 7; 183 31; 184 3; 185 35; 186 15; 
 188 28; 195 6; 196 16; 197 10; 198 17; 
 201 32; 203 11; 204 19; 206 13; 207 5; 
 208 12; 209 9; 210 4; 213 31; 214 10; 
 216 8; 217 6; 218 2; 219 7; 226 12; 
 228 16; 229 7; 230 14; 231 5; 235 8; 
 237 7; 238 6; 240 12; 241 180; 242 64; 
 243 19; 244 10; 245 2; 247 5; 249 26; 
 250 2; 253 13; 254 3; 255 94; 256 31; 
 257 501; 258 110; 259 37; 260 19; 261 5; 
 262 6; 265 4; 271 56; 272 333; 273 69; 
 274 40; 275 9; 277 21; 278 2; 279 10; 
 280 3; 282 2; 284 8; 285 2; 286 10; 
 287 9; 290 23; 291 4; 296 3; 299 14; 
 300 3; 301 3; 304 13; 305 10; 307 16; 
 309 2; 312 6; 313 5; 316 9; 317 5; 
 318 3; 319 7; 322 3; 324 21; 326 9; 
 330 11; 334 11; 338 2; 340 5; 344 4; 
 345 3; 346 5; 352 14; 354 10; 355 6; 
 356 2; 359 11; 363 9; 365 6; 369 2; 
 373 2; 377 8; 378 20; 382 2; 383 1; 
 386 4; 389 13; 390 5; 391 28; 396 5; 
 399 9; 400 5; 401 11; 402 3; 405 4; 
 406 11; 407 13; 408 5; 409 2; 411 4; 
 412 5; 414 5; 415 6; 417 14; 419 7; 
 424 9; 425 7; 426 6; 433 6; 435 6; 
 436 2; 440 5; 442 11; 444 8; 446 2; 
 447 21; 448 6; 453 6; 455 9; 456 11; 
 457 5; 458 1; 459 7; 460 3; 462 31; 
 463 5; 464 2; 466 1; 467 9; 471 2; 
 472 17; 473 4; 475 11; 477 14; 479 2; 
 483 2; 485 2; 486 4; 487 2; 488 7; 
 489 12; 490 3; 492 3; 494 7; 495 3; 
 496 11; 497 17; 500 9; 502 24; 507 4; 
 510 2; 511 3; 515 8; 517 18; 518 2; 
 520 2; 521 16; 522 30; 524 12; 527 2; 
 528 6; 530 8; 531 6; 532 3; 535 3; 
 537 15; 539 9; 540 11; 541 3; 542 9; 
 545 13; 546 5; 547 2; 551 2; 552 7; 
 553 2; 554 23; 556 9; 558 3; 560 4; 
 563 6; 564 5; 565 15; 566 6; 567 26; 
 568 18; 570 4; 573 6; 574 3; 575 5; 
 576 18; 577 8; 583 9; 584 8; 585 9; 
 586 7; 588 3; 590 10; 591 23; 593 2; 
 597 4; 599 7; 

Name: M000000_A137013-101-xxx_NA_386888,22_PRED_MDN35_FAME_Malic-acid_4_methylester_2TMS
Synon: MST N: Malic-acid_4_methylester_2TMS
Synon: RI: 386888,22
Synon: RI MDN35 FAME: PRED
Synon: MST: A137013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A137013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4e7115f0-71e5-4d83-a7c8-46a7bc338ac5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 340
Num Peaks: 112
 70 11; 71 41; 76 30; 77 37; 78 5; 
 79 7; 82 14; 83 5; 84 7; 85 23; 
 86 5; 87 11; 88 5; 89 286; 90 27; 
 91 25; 92 2; 93 2; 96 25; 97 7; 
 98 2; 99 23; 101 263; 102 34; 103 50; 
 105 243; 106 23; 107 11; 111 2; 113 39; 
 114 7; 115 30; 116 153; 117 160; 118 25; 
 119 39; 120 5; 121 5; 127 5; 128 2; 
 129 66; 131 428; 133 927; 134 114; 135 59; 
 136 7; 141 2; 143 128; 144 23; 145 25; 
 150 30; 151 11; 153 2; 155 2; 156 2; 
 157 5; 159 201; 160 27; 161 21; 163 279; 
 164 46; 165 30; 166 2; 171 64; 172 7; 
 173 59; 175 1000; 176 142; 177 62; 178 7; 
 179 16; 180 2; 181 2; 187 21; 189 80; 
 190 314; 191 101; 192 37; 193 9; 194 2; 
 201 2; 202 2; 203 21; 204 5; 205 92; 
 206 5; 207 323; 208 57; 209 32; 210 2; 
 217 89; 218 18; 219 21; 220 5; 233 197; 
 234 46; 235 18; 236 2; 245 7; 246 2; 
 247 66; 248 82; 249 403; 250 85; 251 39; 
 252 5; 261 5; 275 2; 277 247; 278 50; 
 279 25; 280 2; 

Name: M001243_A137015-101-xxx_NA_390580,56_PRED_MDN35_FAME_3-Methyl-2-ketopiperazine (2TMS)
Synon: MST N: 3-Methyl-2-ketopiperazine (2TMS)
Synon: RI: 390580,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A137015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A137015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001243_NA_correct
Synon: METB N: 3-Methyl-2-ketopiperazine
Synon: METB N: 3-Methylpiperazin-2-one
Synon: METB InChI: InChI=1S/C5H10N2O/c1-4-5(8)7-3-2-6-4/h4,6H,2-3H2,1H3,(H,7,8)
Synon: METB InChIKey: BSPUWRUTIOUGMZ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f380b7ea-717a-448f-90f8-55289dad4c15.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H26N2OSi2
MW: 258,508
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 342
Num Peaks: 253
 70 139; 71 38; 72 127; 76 15; 77 10; 
 78 4; 79 4; 80 3; 81 30; 82 8; 
 83 12; 84 46; 85 32; 86 311; 87 41; 
 88 18; 89 5; 90 1; 91 1; 92 1; 
 94 1; 95 33; 96 7; 97 7; 98 27; 
 99 27; 100 1000; 101 336; 102 125; 103 25; 
 104 5; 105 3; 106 1; 107 0; 108 0; 
 109 2; 110 0; 111 5; 112 11; 113 15; 
 114 330; 115 259; 116 69; 117 26; 118 5; 
 119 5; 120 1; 121 1; 122 0; 123 1; 
 124 1; 125 9; 126 13; 127 25; 128 136; 
 129 254; 130 55; 131 40; 132 9; 133 20; 
 134 3; 135 2; 136 0; 137 1; 138 1; 
 139 4; 140 20; 141 21; 142 91; 143 51; 
 144 23; 145 7; 146 4; 150 1; 151 2; 
 152 1; 153 21; 154 7; 155 94; 156 205; 
 157 200; 158 42; 159 13; 160 2; 161 1; 
 162 0; 163 6; 164 1; 165 1; 166 0; 
 167 16; 168 5; 169 132; 170 25; 171 49; 
 172 15; 173 5; 174 4; 175 1; 176 1; 
 177 0; 178 0; 179 0; 181 1; 182 1; 
 183 7; 184 2; 185 47; 186 13; 187 6; 
 188 17; 189 10; 190 9; 191 2; 192 1; 
 193 0; 194 0; 195 0; 196 0; 197 0; 
 198 1; 199 10; 200 3; 201 2; 202 1; 
 203 1; 204 1; 205 0; 206 0; 207 0; 
 208 0; 209 0; 210 0; 211 0; 212 0; 
 213 4; 214 2; 215 123; 216 29; 217 12; 
 218 2; 219 1; 220 0; 222 0; 223 0; 
 224 0; 225 0; 226 0; 227 9; 228 7; 
 229 26; 230 13; 231 4; 232 1; 233 0; 
 234 0; 235 0; 236 0; 237 0; 238 0; 
 239 0; 240 0; 241 10; 242 7; 243 488; 
 244 107; 245 44; 246 7; 247 1; 248 0; 
 249 0; 250 0; 251 0; 252 0; 253 0; 
 254 0; 255 1; 256 2; 257 73; 258 193; 
 259 48; 260 18; 261 3; 262 0; 263 0; 
 272 0; 273 0; 274 0; 275 0; 276 0; 
 286 0; 287 0; 288 0; 289 0; 290 0; 
 300 0; 301 0; 302 0; 313 0; 314 0; 
 315 0; 316 0; 319 0; 327 0; 330 0; 
 331 0; 342 0; 343 0; 345 0; 346 0; 
 358 0; 359 0; 363 0; 364 0; 367 0; 
 389 0; 390 0; 392 0; 417 0; 431 0; 
 433 0; 435 0; 437 0; 438 0; 452 0; 
 453 0; 461 0; 463 0; 467 0; 481 0; 
 483 0; 485 0; 487 0; 499 0; 504 0; 
 506 0; 523 0; 524 0; 525 0; 530 0; 
 539 0; 540 0; 543 0; 546 0; 553 0; 
 555 0; 565 0; 566 0; 570 0; 578 0; 
 580 0; 596 0; 599 0; 

Name: M001244_A137016-101-xxx_NA_392536,91_PRED_MDN35_FAME_N,N'-Trimethyleneurea (2TMS)
Synon: MST N: N,N'-Trimethyleneurea (2TMS)
Synon: RI: 392536,91
Synon: RI MDN35 FAME: PRED
Synon: MST: A137016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A137016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001244__correct
Synon: METB N: 3,4,5,6-Tetrahydro-2(1H)-pyrimidinone
Synon: METB N: N,N´-Propyleneurea
Synon: METB N: N,N´-Trimethyleneurea
Synon: METB N: Tetrahydropyrimidin-2(1H)-one
Synon: METB InChI: InChI=1S/C4H8N2O/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)
Synon: METB InChIKey: NQPJDJVGBDHCAD-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/41aa5e09-6926-4674-a4cb-e75786672dab.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H24N2OSi2
MW: 244,482
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 343
Num Peaks: 202
 70 137; 71 61; 72 243; 76 10; 77 8; 
 78 23; 79 14; 80 2; 81 10; 82 20; 
 83 15; 84 47; 85 76; 86 255; 87 66; 
 88 21; 89 20; 90 4; 91 3; 92 2; 
 93 499; 94 43; 95 4; 96 5; 97 9; 
 98 36; 99 59; 100 542; 101 86; 102 55; 
 103 50; 104 9; 105 23; 106 4; 107 126; 
 108 11; 109 1; 110 3; 111 5; 112 51; 
 113 85; 114 74; 115 58; 116 30; 117 128; 
 118 24; 119 37; 120 5; 121 2; 122 0; 
 123 1; 124 1; 125 3; 126 8; 127 54; 
 128 62; 129 56; 130 24; 131 167; 132 76; 
 133 343; 134 52; 135 25; 136 2; 137 1; 
 138 1; 139 7; 140 3; 141 8; 142 21; 
 143 19; 144 21; 145 7; 146 18; 150 20; 
 151 4; 152 1; 153 30; 154 5; 155 44; 
 156 17; 157 72; 158 24; 159 12; 160 52; 
 161 12; 162 8; 163 2; 164 0; 165 0; 
 166 0; 167 1; 168 2; 169 11; 170 5; 
 171 101; 172 28; 173 43; 174 15; 175 13; 
 176 3; 177 1; 178 0; 179 0; 180 0; 
 181 1; 182 1; 183 1; 184 1; 185 1; 
 186 7; 187 4; 188 62; 189 34; 190 10; 
 191 3; 192 1; 193 0; 194 0; 195 0; 
 196 0; 197 1; 198 0; 199 9; 200 4; 
 201 253; 202 68; 203 28; 204 5; 205 1; 
 206 0; 207 0; 208 0; 209 0; 210 0; 
 211 0; 212 1; 213 13; 214 5; 215 6; 
 216 4; 217 2; 218 1; 219 1; 220 1; 
 221 0; 222 0; 223 0; 225 0; 226 0; 
 227 14; 228 8; 229 1000; 230 214; 231 91; 
 232 13; 233 2; 234 0; 235 0; 236 0; 
 237 0; 238 0; 239 0; 241 5; 242 3; 
 243 175; 244 257; 245 65; 246 22; 247 3; 
 248 1; 249 0; 259 0; 260 0; 261 0; 
 262 0; 272 0; 273 0; 287 0; 293 0; 
 307 0; 309 0; 328 0; 346 0; 361 0; 
 362 0; 375 0; 376 0; 392 0; 396 0; 
 403 0; 428 0; 433 0; 453 0; 455 0; 
 482 0; 494 0; 505 0; 546 0; 560 0; 
 569 0; 594 0; 

Name: M000015_A138001-101-xxx_NA_356866_TRUE_MDN35_FAME_Serine (3TMS)
Synon: MST N: Serine (3TMS)
Synon: RI: 356866
Synon: RI MDN35 FAME: TRUE
Synon: MST: A138001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A138001-101-xxx_
Synon: MST SEL MASS: 204|218|278|306|100
Synon: METB: M000015_DL-_correct
Synon: METB N: (2S)-2-amino-3-hydroxypropanoic acid
Synon: METB N: (S)-(-)-serine
Synon: METB N: (S)-2-amino-3-hydroxypropanoic acid
Synon: METB N: (S)-2-Amino-3-hydroxypropionic acid
Synon: METB N: (S)-serine
Synon: METB N: 2-amino-3-hydroxypropanoic acid
Synon: METB N: 2-Amino-3-hydroxypropionic acid
Synon: METB N: 3-Hydroxyalanine
Synon: METB N: L-(-)-serine
Synon: METB N: L-2-Amino-3-hydroxypropionic acid
Synon: METB N: L-3-Hydroxy-alanine
Synon: METB N: L-Serin
Synon: METB N: L-serine
Synon: METB N: L-Serine
Synon: METB N: Phosphatidylserine
Synon: METB N: S
Synon: METB N: Ser
Synon: METB N: Serin
Synon: METB N: serine
Synon: METB N: Serine
Synon: METB N: SERINE
Synon: METB CAS: 302-84-1
Synon: METB KEGG: C00065
Synon: METB MAPMAN: serine
Synon: METB InChI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
Synon: METB InChIKey: MTCFGRXMJLQNBG-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000015_L-_preferred
Synon: METB N: (2S)-2-amino-3-hydroxypropanoic acid
Synon: METB N: (S)-(-)-serine
Synon: METB N: (S)-2-amino-3-hydroxypropanoic acid
Synon: METB N: (S)-2-Amino-3-hydroxypropionic acid
Synon: METB N: (S)-serine
Synon: METB N: 2-amino-3-hydroxypropanoic acid
Synon: METB N: 2-Amino-3-hydroxypropionic acid
Synon: METB N: 3-Hydroxyalanine
Synon: METB N: L-(-)-serine
Synon: METB N: L-2-Amino-3-hydroxypropionic acid
Synon: METB N: L-3-Hydroxy-alanine
Synon: METB N: L-Serin
Synon: METB N: L-serine
Synon: METB N: L-Serine
Synon: METB N: Phosphatidylserine
Synon: METB N: S
Synon: METB N: Ser
Synon: METB N: Serin
Synon: METB N: serine
Synon: METB N: Serine
Synon: METB N: SERINE
Synon: METB CAS: 56-45-1
Synon: METB KEGG: C00065
Synon: METB MAPMAN: serine
Synon: METB InChI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
Synon: METB InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8f6890fc-0f3f-4f60-980e-4e3f16e36934.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H31NO3Si3
MW: 321,636
CAS#: 7364-48-9
Comment: consensus spectrum of 32 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 344
Num Peaks: 65
 70 33; 71 14; 72 68; 76 20; 84 15; 
 85 13; 86 35; 87 19; 88 37; 89 29; 
 98 9; 100 475; 101 73; 102 35; 103 76; 
 104 10; 105 10; 113 8; 114 62; 115 46; 
 116 150; 117 76; 118 19; 119 20; 129 11; 
 130 37; 131 55; 132 73; 133 130; 134 24; 
 135 15; 142 6; 144 19; 145 6; 146 18; 
 158 13; 159 12; 160 8; 163 18; 172 17; 
 174 28; 175 9; 188 160; 189 59; 190 25; 
 191 13; 202 4; 203 23; 204 1000; 205 195; 
 206 84; 207 12; 216 39; 217 12; 218 606; 
 219 116; 220 52; 221 14; 222 4; 278 70; 
 279 21; 280 11; 306 36; 307 11; 308 5; 

Name: M000026_A138002-101-xxx_NA_355868,03_PRED_MDN35_FAME_Alanine (3TMS)
Synon: MST N: Alanine (3TMS)
Synon: RI: 355868,03
Synon: RI MDN35 FAME: PRED
Synon: MST: A138002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A138002-101-xxx_
Synon: MST SEL MASS: 188|262|290|100|114
Synon: METB: M000026_DL-_correct
Synon: METB N: ()-2-Aminopropionic acid
Synon: METB N: 2-Aminopropanoate
Synon: METB N: 2-aminopropanoic acid
Synon: METB N: 2-Aminopropionic acid
Synon: METB N: Alanin
Synon: METB N: alanina
Synon: METB N: alanine
Synon: METB N: Alanine
Synon: METB N: DL-Alanine
Synon: METB N: Propanoic acid, 2-amino-
Synon: METB CAS: 302-72-7
Synon: METB KEGG: C00041
Synon: METB MAPMAN: alanine
Synon: METB InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
Synon: METB InChIKey: QNAYBMKLOCPYGJ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e24cabfc-acaa-47f6-b61f-e2fcd6f69149.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H31NO2Si3
MW: 305,637
CAS#: NA
Comment: consensus spectrum of 19 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 345
Num Peaks: 30
 72 32; 86 14; 100 600; 101 67; 102 26; 
 114 145; 115 33; 116 37; 117 28; 119 14; 
 130 43; 131 49; 133 140; 134 23; 158 19; 
 160 6; 172 24; 174 12; 175 12; 188 1000; 
 189 180; 190 80; 200 3; 202 14; 246 8; 
 262 141; 263 37; 264 18; 290 25; 291 7; 

Name: M000461_A138003-101-xxx_NA_380280,66_PRED_MDN35_FAME_Nonanoic acid (1TMS)
Synon: MST N: Nonanoic acid (1TMS)
Synon: RI: 380280,66
Synon: RI MDN35 FAME: PRED
Synon: MST: A138003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A138003-101-xxx_
Synon: MST SEL MASS: 215|230|117|129|145
Synon: METB: M000461_n-_preferred
Synon: METB N: 1-nonanoic acid
Synon: METB N: 1-octanecarboxylic acid
Synon: METB N: CH3-[CH2]7-COOH
Synon: METB N: n-nonanoic acid
Synon: METB N: nonanoic acid
Synon: METB N: Nonanoic acid
Synon: METB N: Nonanoic acid, n-
Synon: METB N: Nonansaeure
Synon: METB N: nonoic acid
Synon: METB N: nonylic acid
Synon: METB N: pelargic acid
Synon: METB N: pelargon
Synon: METB N: Pelargonic acid
Synon: METB N: Pelargonsaeure
Synon: METB N: pergonic acid
Synon: METB CAS: 112-05-0
Synon: METB KEGG: C01601
Synon: METB InChI: InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
Synon: METB InChIKey: FBUKVWPVBMHYJY-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1670fcbe-50ce-4b14-9a0d-6e80ec9f97e5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H26O2Si
MW: 230,420
CAS#: 82326-11-2
Comment: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 346
Num Peaks: 57
 72 74; 76 111; 77 77; 79 94; 81 125; 
 82 8; 83 37; 85 32; 86 22; 87 26; 
 88 14; 89 28; 91 8; 95 11; 96 5; 
 97 26; 98 24; 99 26; 101 36; 102 13; 
 103 57; 105 42; 106 4; 107 4; 111 13; 
 116 64; 117 1000; 118 91; 119 40; 120 3; 
 123 4; 127 4; 129 394; 130 62; 131 281; 
 132 284; 133 66; 134 17; 143 32; 144 5; 
 145 123; 146 43; 157 10; 159 23; 160 8; 
 171 36; 173 22; 174 6; 185 9; 187 24; 
 188 10; 201 18; 202 8; 215 540; 216 90; 
 217 29; 230 10; 

Name: M000000_A138004-101-xxx_NA_384764,09_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 384764,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A138004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A138004-101-xxx_
Synon: MST SEL MASS: 255|270|120|196|239
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/eb78f8b5-15cb-47b1-a6ba-62c1016c8751.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 347
Num Peaks: 18
 120 130; 127 13; 153 11; 181 34; 183 28; 
 196 52; 197 12; 227 9; 239 25; 253 9; 
 255 1000; 256 196; 257 73; 267 34; 269 55; 
 270 223; 271 50; 272 18; 

Name: M000466_A138005-101-xxx_NA_390334,66_PRED_MDN35_FAME_Alanine, 3-cyano- (2TMS)
Synon: MST N: Alanine, 3-cyano- (2TMS)
Synon: RI: 390334,66
Synon: RI MDN35 FAME: PRED
Synon: MST: A138005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A138005-101-xxx_
Synon: MST SEL MASS: 141|243|215|202|130
Synon: METB: M000466_L-_preferred
Synon: METB N: 3-cyano-L-alanine
Synon: METB N: Alanine, 3-cyano-
Synon: METB N: beta-Cyano-L-Alanine
Synon: METB N: L-3-Cyanoalanine
Synon: METB N: L-beta-Cyanoalanine
Synon: METB N: ß-cyano alanine
Synon: METB CAS: 6232-19-5
Synon: METB KEGG: C02512
Synon: METB InChI: InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1
Synon: METB InChIKey: BXRLWGXPSRYJDZ-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6f2e852b-153f-42ae-b3be-77899515bfc5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H22N2O2Si2
MW: 258,465
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 348
Num Peaks: 58
 70 86; 71 23; 72 59; 76 18; 77 15; 
 82 10; 83 8; 84 58; 85 15; 86 36; 
 87 13; 88 7; 89 9; 95 7; 98 99; 
 99 19; 100 130; 101 28; 102 18; 103 80; 
 105 11; 111 14; 113 5; 114 24; 115 26; 
 116 22; 117 57; 118 7; 125 13; 128 5; 
 129 8; 130 85; 131 37; 132 22; 133 31; 
 134 5; 140 6; 141 1000; 142 120; 143 47; 
 144 12; 145 4; 154 7; 159 5; 160 7; 
 172 4; 190 5; 202 63; 203 15; 204 7; 
 215 42; 216 10; 217 7; 218 18; 219 11; 
 234 7; 243 25; 306 5; 

Name: M000912_A138007-101-xxx_NA_396865,06_PRED_MDN35_FAME_Norbornane-2-carboxylic acid, 2-amino- (1TMS) BP
Synon: MST N: Norbornane-2-carboxylic acid, 2-amino- (1TMS) BP
Synon: RI: 396865,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A138007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A138007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000912_NA_correct
Synon: METB N: 2-Amino-2-norbornane carboxylic acid
Synon: METB N: 2-Amino-2-norbornanecarboxylic acid
Synon: METB N: Norbornane-2-carboxylic acid, 2-amino-
Synon: METB CAS: 20448-79-7
Synon: METB InChI: InChI=1S/C8H13NO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4,9H2,(H,10,11)
Synon: METB InChIKey: MPUVBVXDFRDIPT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0f101b5b-14b3-4032-9004-f7d6342ccf1c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H21NO2Si
MW: 227,376
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 349
Num Peaks: 360
 70 14; 71 5; 72 11; 76 25; 77 56; 
 78 9; 79 19; 80 51; 81 85; 82 39; 
 83 9; 84 6; 85 5; 86 3; 87 4; 
 88 3; 89 4; 90 1; 91 46; 92 14; 
 93 68; 94 39; 95 10; 96 5; 97 1; 
 98 3; 99 2; 100 8; 101 2; 102 4; 
 103 5; 104 2; 105 2; 106 3; 107 2; 
 108 18; 109 27; 110 1000; 111 82; 112 5; 
 113 3; 114 3; 115 3; 116 20; 117 5; 
 118 2; 119 1; 120 2; 121 2; 122 2; 
 123 4; 124 3; 125 1; 126 2; 127 1; 
 128 6; 129 9; 130 3; 131 3; 132 1; 
 133 0; 134 0; 135 1; 136 1; 137 2; 
 138 2; 139 2; 140 1; 141 1; 142 1; 
 143 1; 144 26; 145 3; 146 2; 150 2; 
 151 3; 152 2; 153 1; 154 1; 155 1; 
 156 3; 157 2; 158 1; 159 1; 160 4; 
 161 1; 162 0; 163 0; 164 1; 165 1; 
 166 5; 167 8; 168 3; 169 1; 170 1; 
 171 1; 172 2; 173 0; 174 0; 175 1; 
 176 0; 177 0; 178 0; 179 0; 180 0; 
 181 0; 182 2; 183 1; 184 1; 185 0; 
 186 1; 187 0; 190 0; 191 0; 192 0; 
 193 0; 194 42; 195 13; 196 3; 197 1; 
 198 0; 199 0; 200 0; 201 0; 202 0; 
 203 0; 205 0; 206 0; 207 0; 208 0; 
 209 0; 210 0; 211 1; 212 5; 213 1; 
 214 0; 220 0; 221 0; 222 0; 223 0; 
 224 0; 225 0; 226 0; 227 0; 228 0; 
 229 0; 232 0; 233 0; 234 0; 235 0; 
 236 0; 237 0; 238 0; 239 0; 240 0; 
 244 0; 245 0; 248 0; 250 0; 251 0; 
 252 0; 253 0; 257 0; 261 0; 262 0; 
 263 0; 264 0; 265 0; 266 0; 270 0; 
 272 0; 273 0; 274 0; 275 0; 276 0; 
 278 0; 281 0; 283 0; 284 0; 289 0; 
 290 0; 291 0; 297 0; 302 0; 303 0; 
 305 0; 308 0; 316 0; 317 0; 318 0; 
 320 0; 321 0; 322 0; 324 0; 325 0; 
 327 0; 331 0; 332 0; 334 0; 335 0; 
 337 0; 338 0; 339 0; 341 0; 343 0; 
 347 0; 348 0; 349 0; 351 0; 353 0; 
 354 0; 355 0; 356 0; 361 0; 362 0; 
 363 0; 364 0; 365 0; 366 0; 367 0; 
 369 0; 370 0; 372 0; 377 0; 378 0; 
 379 0; 382 0; 383 0; 384 0; 385 0; 
 386 0; 387 0; 389 0; 390 0; 391 0; 
 394 0; 395 0; 396 0; 398 0; 400 0; 
 401 0; 403 0; 405 0; 406 0; 409 0; 
 414 0; 416 0; 417 0; 418 0; 419 0; 
 421 0; 423 0; 426 0; 428 0; 429 0; 
 433 0; 437 0; 440 0; 443 0; 444 0; 
 446 0; 447 0; 451 0; 452 0; 453 0; 
 455 0; 456 0; 457 0; 458 0; 459 0; 
 461 0; 462 0; 463 0; 465 0; 466 0; 
 468 0; 469 0; 471 0; 472 0; 473 0; 
 474 0; 476 0; 479 0; 481 0; 482 0; 
 483 0; 484 0; 485 0; 487 0; 488 0; 
 494 0; 498 0; 500 0; 501 0; 502 0; 
 503 0; 505 0; 506 0; 507 0; 509 0; 
 511 0; 513 0; 514 0; 515 0; 516 0; 
 517 0; 519 0; 520 0; 521 0; 522 0; 
 523 0; 524 0; 525 0; 527 0; 528 0; 
 529 0; 530 0; 531 0; 532 0; 533 0; 
 539 0; 541 0; 542 0; 546 0; 547 0; 
 548 0; 549 0; 550 0; 552 0; 553 0; 
 554 0; 555 0; 556 0; 557 0; 560 0; 
 561 0; 562 0; 564 0; 565 0; 566 0; 
 567 0; 568 0; 569 0; 570 0; 571 0; 
 573 0; 575 0; 577 0; 579 0; 581 0; 
 582 0; 583 0; 584 0; 586 0; 588 0; 
 590 0; 591 0; 592 0; 597 0; 600 0; 

Name: M000000_A138009-101-xxx_NA_392685,34_PRED_MDN35_FAME_Unknown#bth-pae-024
Synon: MST N: Unknown#bth-pae-024
Synon: RI: 392685,34
Synon: RI MDN35 FAME: PRED
Synon: MST: A138009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A138009-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/208ca97f-a6a3-4527-b9ea-74038a354e78.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 350
Num Peaks: 95
 77 19; 86 9; 87 9; 89 122; 90 21; 
 91 9; 96 13; 102 10; 103 18; 104 9; 
 105 26; 106 8; 107 8; 110 15; 115 29; 
 116 13; 118 10; 119 70; 120 17; 121 29; 
 130 23; 131 40; 133 200; 134 53; 135 109; 
 136 18; 137 15; 150 10; 151 11; 152 3; 
 153 3; 160 2; 162 1; 163 29; 164 14; 
 165 14; 167 10; 176 4; 177 28; 178 13; 
 179 23; 180 18; 181 18; 182 5; 189 18; 
 190 27; 191 96; 192 95; 193 122; 194 40; 
 195 82; 196 14; 197 13; 204 4; 205 10; 
 207 244; 208 107; 209 45; 210 74; 211 33; 
 212 6; 216 3; 222 5; 224 169; 225 71; 
 226 38; 238 13; 252 5; 254 28; 256 13; 
 266 44; 267 13; 268 23; 269 17; 282 165; 
 283 47; 284 29; 285 8; 296 8; 298 1000; 
 299 228; 300 136; 301 22; 302 4; 312 50; 
 313 538; 314 138; 315 66; 316 8; 328 279; 
 329 67; 330 34; 343 194; 344 47; 345 22; 

Name: M001239_A138016-101-xxx_NA_395801,56_PRED_MDN35_FAME_5-Methyl-2H-1,2,6-oxadiazin-3(6H)-one (1MEOX) (2TMS)
Synon: MST N: 5-Methyl-2H-1,2,6-oxadiazin-3(6H)-one (1MEOX) (2TMS)
Synon: RI: 395801,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A138016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A138016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001239_NA_correct
Synon: METB N: 5-Methyl-2H-1,2,6-oxadiazin-3(6H)-one
Synon: METB N: 5-Methyl-6H-(1,2,6)oxadiazin-3-one
Synon: METB InChI: InChI=1S/C4H6N2O2/c1-3-2-4(7)6-8-5-3/h2,5H,1H3,(H,6,7)
Synon: METB InChIKey: YRXXPGWSQPUJAM-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/90368f6d-159a-4a0a-a667-5674ca39a366.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H22N2O2Si2
MW: 258,465
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 357
Num Peaks: 230
 70 71; 71 35; 72 100; 76 7; 77 5; 
 78 2; 79 2; 80 3; 81 3; 82 18; 
 83 21; 84 22; 85 71; 86 42; 87 20; 
 88 5; 89 5; 90 2; 91 2; 92 9; 
 93 12; 94 3; 95 2; 96 5; 97 15; 
 98 22; 99 1000; 100 379; 101 122; 102 28; 
 103 20; 104 3; 105 19; 106 4; 107 3; 
 108 2; 109 6; 110 18; 111 15; 112 17; 
 113 26; 114 9; 115 20; 116 8; 117 34; 
 118 6; 119 8; 120 182; 121 17; 122 1; 
 123 13; 124 7; 125 4; 126 18; 127 16; 
 128 6; 129 4; 130 4; 131 108; 132 22; 
 133 54; 134 8; 135 4; 136 1; 137 1; 
 138 4; 139 5; 140 147; 141 45; 142 13; 
 143 5; 144 4; 145 1; 146 1; 150 5; 
 151 2; 152 2; 153 3; 154 4; 155 2; 
 156 14; 157 18; 158 18; 159 5; 160 3; 
 161 1; 162 0; 163 0; 164 0; 165 1; 
 166 1; 167 13; 168 3; 169 3; 170 2; 
 171 2; 172 4; 173 5; 174 19; 175 3; 
 176 1; 177 0; 178 0; 179 1; 180 8; 
 181 13; 182 8; 183 24; 184 11; 185 13; 
 186 4; 187 2; 188 1; 189 1; 190 0; 
 191 0; 192 0; 193 1; 194 1; 195 3; 
 196 9; 197 21; 198 6; 199 3; 200 1; 
 201 1; 202 1; 203 0; 204 0; 205 0; 
 206 0; 207 0; 208 0; 209 1; 210 2; 
 211 2; 212 2; 213 1; 214 1; 215 1; 
 216 1; 217 0; 218 0; 219 0; 220 0; 
 221 0; 222 0; 223 1; 224 1; 225 5; 
 226 4; 227 2; 228 1; 229 1; 230 0; 
 231 0; 232 0; 233 0; 234 0; 235 0; 
 236 0; 237 0; 238 1; 239 10; 240 3; 
 241 2; 242 0; 243 0; 245 0; 246 0; 
 247 0; 248 0; 249 0; 250 0; 251 0; 
 252 1; 253 35; 254 14; 255 376; 256 86; 
 257 37; 258 6; 259 1; 260 1; 261 1; 
 262 1; 263 1; 264 1; 265 1; 266 0; 
 267 1; 268 3; 269 326; 270 228; 271 70; 
 272 21; 273 4; 274 1; 275 0; 285 0; 
 286 0; 287 0; 288 0; 289 0; 299 0; 
 300 0; 301 0; 302 0; 313 0; 314 0; 
 315 0; 316 0; 327 0; 328 0; 329 0; 
 330 0; 343 0; 344 0; 359 0; 372 0; 
 417 0; 436 0; 461 0; 496 0; 527 0; 
 556 0; 577 0; 581 0; 582 0; 597 0; 

Name: M000000_A138017-101-xxx_NA_398820,22_PRED_MDN35_FAME_NA138017
Synon: MST N: NA138017
Synon: RI: 398820,22
Synon: RI MDN35 FAME: PRED
Synon: MST: A138017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A138017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e264470f-a7e6-4d2b-b981-d807f2b09acc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 358
Num Peaks: 79
 70 17; 71 2; 72 61; 76 2; 77 1; 
 78 4; 79 8; 81 0; 83 1; 84 19; 
 85 4; 86 1000; 87 80; 88 30; 89 122; 
 90 4; 91 1; 96 1; 97 0; 98 3; 
 99 2; 100 289; 101 30; 102 48; 103 2; 
 113 7; 114 5; 115 7; 116 15; 117 29; 
 118 3; 119 2; 130 57; 131 29; 132 3; 
 133 32; 135 0; 140 8; 142 1; 143 1; 
 144 11; 146 1; 154 0; 157 1; 158 9; 
 159 1; 160 21; 172 23; 174 710; 175 124; 
 176 47; 177 1; 185 1; 187 4; 188 2; 
 189 0; 190 47; 191 2; 198 1; 248 3; 
 254 1; 265 0; 273 0; 274 3; 286 1; 
 287 0; 305 153; 306 44; 307 19; 308 0; 
 317 0; 324 1; 329 0; 384 0; 395 0; 
 432 1; 444 0; 506 1; 587 1; 

Name: M001235_A138018-101-xxx_NA_398086,28_PRED_MDN35_FAME_2-Oxopiperazine (2TMS)
Synon: MST N: 2-Oxopiperazine (2TMS)
Synon: RI: 398086,28
Synon: RI MDN35 FAME: PRED
Synon: MST: A138018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A138018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001235_NA_correct
Synon: METB N: 2-Oxopiperazine
Synon: METB N: Piperazin-2-one
Synon: METB InChI: InChI=1S/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7)
Synon: METB InChIKey: IWELDVXSEVIIGI-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9135f7be-7a4f-4a9f-9e44-71d0b7c61034.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 359
Num Peaks: 512
 70 99; 71 50; 72 181; 76 31; 77 18; 
 78 5; 79 9; 80 3; 81 23; 82 11; 
 83 10; 84 54; 85 45; 86 1000; 87 141; 
 88 57; 89 13; 90 3; 91 2; 92 4; 
 93 8; 94 1; 95 4; 96 5; 97 8; 
 98 37; 99 49; 100 444; 101 562; 102 265; 
 103 55; 104 11; 105 6; 106 1; 107 117; 
 108 10; 109 1; 110 2; 111 4; 112 13; 
 113 33; 114 94; 115 104; 116 329; 117 64; 
 118 18; 119 8; 120 2; 121 1; 122 1; 
 123 2; 124 1; 125 4; 126 7; 127 22; 
 128 152; 129 63; 130 224; 131 63; 132 20; 
 133 48; 134 8; 135 4; 136 1; 137 2; 
 138 1; 139 7; 140 6; 141 17; 142 115; 
 143 94; 144 64; 145 57; 146 16; 150 1; 
 151 1; 152 0; 153 32; 154 14; 155 212; 
 156 40; 157 83; 158 19; 159 6; 160 5; 
 161 1; 162 1; 163 1; 164 0; 165 0; 
 166 0; 167 3; 168 2; 169 17; 170 8; 
 171 60; 172 31; 173 9; 174 9; 175 3; 
 176 1; 177 0; 178 0; 179 0; 181 0; 
 182 0; 183 1; 184 1; 185 6; 186 16; 
 187 26; 188 25; 189 9; 190 6; 191 1; 
 192 1; 193 0; 194 1; 195 0; 196 0; 
 197 0; 198 1; 199 2; 200 3; 201 89; 
 202 23; 203 11; 204 2; 205 1; 206 1; 
 207 0; 208 0; 209 0; 210 0; 211 0; 
 212 0; 213 10; 214 4; 215 25; 216 16; 
 217 7; 218 2; 219 1; 220 0; 221 0; 
 222 0; 223 0; 224 0; 226 0; 227 6; 
 228 12; 229 304; 230 64; 231 27; 232 4; 
 233 1; 234 0; 235 0; 236 0; 237 0; 
 238 0; 239 0; 240 0; 241 4; 242 4; 
 243 337; 244 477; 245 122; 246 42; 247 7; 
 248 1; 249 0; 250 0; 251 0; 253 0; 
 254 0; 255 6; 256 1; 257 0; 258 1; 
 259 0; 260 0; 261 0; 262 0; 263 0; 
 264 0; 269 1; 272 0; 273 0; 274 0; 
 275 0; 276 0; 277 0; 278 0; 279 0; 
 280 1; 281 1; 282 0; 283 0; 284 0; 
 285 0; 286 0; 287 0; 288 0; 289 0; 
 290 0; 291 0; 292 0; 293 0; 294 0; 
 295 0; 296 0; 297 0; 298 0; 299 0; 
 300 0; 301 0; 302 0; 303 0; 304 0; 
 305 0; 306 0; 307 0; 308 0; 309 0; 
 310 0; 311 0; 312 0; 313 0; 314 0; 
 315 0; 316 0; 317 0; 318 0; 319 0; 
 320 0; 321 0; 322 0; 323 0; 324 0; 
 325 0; 326 0; 327 0; 328 0; 329 0; 
 330 0; 331 0; 332 0; 333 0; 334 0; 
 335 0; 336 0; 337 0; 338 0; 339 0; 
 340 0; 341 0; 342 0; 343 0; 344 0; 
 345 0; 346 0; 347 0; 348 0; 349 0; 
 350 0; 351 0; 352 0; 353 0; 354 0; 
 355 0; 356 0; 357 0; 358 0; 359 0; 
 360 0; 361 0; 362 0; 363 0; 364 0; 
 365 0; 366 0; 367 0; 368 0; 369 0; 
 370 0; 371 0; 372 0; 373 0; 375 0; 
 376 0; 377 0; 378 0; 379 0; 380 0; 
 381 0; 382 0; 383 0; 384 0; 385 0; 
 386 0; 387 0; 388 0; 389 0; 391 0; 
 392 0; 393 0; 394 0; 395 0; 396 0; 
 397 0; 398 0; 399 0; 400 0; 401 0; 
 402 0; 403 0; 404 0; 405 0; 406 0; 
 407 0; 408 0; 409 0; 410 0; 411 0; 
 413 0; 414 0; 415 0; 416 0; 417 0; 
 418 0; 419 0; 420 0; 421 0; 422 0; 
 423 0; 424 0; 426 0; 427 0; 428 0; 
 429 0; 430 0; 431 0; 432 0; 433 0; 
 434 0; 435 0; 436 0; 437 0; 438 0; 
 439 0; 440 0; 441 0; 442 0; 443 0; 
 444 0; 445 0; 446 0; 447 0; 448 0; 
 449 0; 450 0; 451 0; 452 0; 453 0; 
 454 0; 455 0; 456 0; 457 0; 458 0; 
 459 0; 460 0; 461 0; 462 0; 463 0; 
 464 0; 465 0; 466 0; 467 0; 468 0; 
 469 0; 470 0; 471 0; 472 0; 473 0; 
 474 0; 475 0; 476 0; 477 0; 478 0; 
 479 0; 480 0; 481 0; 482 0; 483 0; 
 484 0; 485 0; 486 0; 487 0; 488 0; 
 489 0; 490 0; 491 0; 492 0; 493 0; 
 494 0; 495 0; 496 0; 497 0; 498 0; 
 499 0; 500 0; 501 0; 502 0; 503 0; 
 504 0; 505 0; 506 0; 507 0; 508 0; 
 509 0; 510 0; 511 0; 512 0; 513 0; 
 514 0; 515 0; 516 0; 517 0; 518 0; 
 519 0; 520 0; 521 0; 522 0; 523 0; 
 524 0; 525 0; 526 0; 527 0; 528 0; 
 529 0; 530 0; 531 0; 532 0; 533 0; 
 534 0; 535 0; 536 0; 537 0; 538 0; 
 539 0; 540 0; 541 0; 542 0; 543 0; 
 544 0; 545 0; 546 0; 547 0; 548 0; 
 549 0; 550 0; 551 0; 552 0; 553 0; 
 554 0; 555 0; 556 0; 557 0; 558 0; 
 559 0; 560 0; 561 0; 562 0; 563 0; 
 564 0; 565 0; 566 0; 567 0; 568 0; 
 569 0; 570 0; 571 0; 572 0; 573 0; 
 574 0; 575 0; 576 0; 577 0; 578 0; 
 579 0; 580 0; 581 0; 582 0; 583 0; 
 584 0; 585 0; 586 0; 587 0; 588 0; 
 589 0; 590 0; 591 0; 592 0; 593 0; 
 594 0; 595 0; 596 0; 597 0; 598 0; 
 599 0; 600 0; 

Name: M999999_A139001-101-xxx_NA_379419,84_PRED_MDN35_FAME_Acetic acid, aminooxy- (3TMS)
Synon: MST N: Acetic acid, aminooxy- (3TMS)
Synon: RI: 379419,84
Synon: RI MDN35 FAME: PRED
Synon: MST: A139001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A139001-101-xxx_
Synon: MST SEL MASS: 292|190|130|176|234
Synon: METB: M000429_DL-_preferred
Synon: METB N: ()-3-Amino-1,2-propanediol
Synon: METB N: (+/-)-3-Amino-1,2-propandiol
Synon: METB N: (AMINOOXY)ACETIC ACID
Synon: METB N: Acetic acid, aminooxy-
Synon: METB N: Aminooxy-acetic acid
Synon: METB N: Hydroxylamine, O-carboxymethyl-
Synon: METB N: Propan-1,2-diol, 3-amino
Synon: METB N: Propan-1,2-diol, 3-amino-
Synon: METB CAS: 616-30-8
Synon: METB KEGG: C06057
Synon: METB InChI: InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2
Synon: METB InChIKey: KQIGMPWTAHJUMN-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Amino)
Synon: METB: M000546_no_preferred
Synon: METB N: ()-3-Amino-1,2-propanediol
Synon: METB N: (+/-)-3-Amino-1,2-propandiol
Synon: METB N: (AMINOOXY)ACETIC ACID
Synon: METB N: Acetic acid, aminooxy-
Synon: METB N: Aminooxy-acetic acid
Synon: METB N: Hydroxylamine, O-carboxymethyl-
Synon: METB N: Propan-1,2-diol, 3-amino
Synon: METB N: Propan-1,2-diol, 3-amino-
Synon: METB CAS: 645-88-5
Synon: METB InChI: InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)
Synon: METB InChIKey: NQRKYASMKDDGHT-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Aminooxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bdaac56c-7f85-45a2-aebd-0c4bacedc811.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H29NO3Si3
MW: 307,610
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 360
Num Peaks: 94
 85 52; 86 425; 87 69; 88 119; 89 42; 
 90 9; 91 4; 95 5; 96 3; 98 3; 
 99 45; 100 447; 101 93; 102 220; 103 188; 
 104 34; 105 25; 106 3; 111 3; 112 3; 
 113 101; 114 115; 115 261; 116 120; 117 102; 
 118 23; 119 283; 120 43; 121 21; 122 2; 
 128 6; 129 18; 130 919; 131 287; 132 129; 
 133 409; 134 57; 135 30; 136 3; 142 3; 
 144 8; 145 5; 146 1000; 150 23; 151 6; 
 158 3; 159 2; 160 41; 161 26; 162 32; 
 163 22; 164 5; 165 2; 171 6; 172 7; 
 173 5; 174 21; 175 7; 176 97; 177 30; 
 178 11; 179 2; 187 10; 188 26; 189 58; 
 190 542; 191 102; 192 43; 193 8; 202 3; 
 204 96; 205 51; 206 17; 207 37; 208 8; 
 209 3; 218 12; 219 6; 220 3; 221 214; 
 222 51; 223 27; 224 3; 232 2; 234 51; 
 235 12; 236 7; 277 10; 278 3; 292 200; 
 293 54; 294 26; 295 5; 307 3; 

Name: M000145_A139002-101-xxx_NA_388893,59_PRED_MDN35_FAME_Nicotine
Synon: MST N: Nicotine
Synon: RI: 388893,59
Synon: RI MDN35 FAME: PRED
Synon: MST: A139002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A139002-101-xxx_
Synon: MST SEL MASS: 84|133|161|162|92
Synon: METB: M000145_S-_preferred
Synon: METB N: (&#8722;)-Nicotine solution
Synon: METB N: (-)-nicotine
Synon: METB N: (-)-Nicotine
Synon: METB N: (-)-Nicotine 0TMS/0MeOx MP
Synon: METB N: (S)-(-)-nicotine
Synon: METB N: (S)-(-)-Nicotine
Synon: METB N: (S)-3-(1-methylpyrrolidin-2-yl)pyridine
Synon: METB N: (S)-3-(N-methylpyrrolidin-2-yl)pyridine
Synon: METB N: (S)-nicotine
Synon: METB N: 3-(2-(N-methylpyrrolidinyl))pyridine
Synon: METB N: 3-(N-methylpyrollidino)pyridine
Synon: METB N: 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
Synon: METB N: L(-)-nicotine
Synon: METB N: Nicotine
Synon: METB N: Pyridine, 3-(1-methyl-2-pyrrolidinyl)-
Synon: METB N: Pyridine, 3-(tetrahydro-1-methylpyrrol-2-yl)-
Synon: METB CAS: 54-11-5
Synon: METB KEGG: C00745
Synon: METB MAPMAN: Nicotine
Synon: METB InChI: InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
Synon: METB InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Synon: METB CLASS: Alkaloid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0becef6e-178c-4b92-9b7e-7861efc05f4b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H14N2
MW: 162,232
CAS#: 54-11-5
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 361
Num Peaks: 41
 76 12; 77 44; 78 78; 79 32; 80 18; 
 81 15; 82 78; 83 10; 84 1000; 85 64; 
 89 10; 90 13; 91 36; 92 86; 93 20; 
 94 4; 104 24; 105 26; 106 18; 107 9; 
 109 2; 117 38; 118 59; 119 84; 120 19; 
 121 3; 128 2; 130 45; 131 11; 132 12; 
 133 290; 134 31; 144 6; 145 7; 146 2; 
 157 2; 159 14; 160 3; 161 124; 162 129; 
 163 12; 

Name: M000000_A139003-101-xxx_NA_382475,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 382475,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A139003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A139003-101-xxx_
Synon: MST SEL MASS: 159|115|101|85|130
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d41b2dfc-e64d-44bd-9741-8809077d779f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 362
Num Peaks: 242
 70 69; 71 249; 72 41; 76 88; 77 97; 
 78 28; 79 99; 82 11; 83 13; 84 120; 
 85 1000; 86 75; 87 90; 88 21; 91 43; 
 92 21; 93 13; 94 24; 96 15; 97 36; 
 99 99; 100 32; 101 369; 102 54; 103 67; 
 104 45; 106 11; 107 15; 108 17; 111 13; 
 113 26; 114 15; 115 863; 116 440; 117 137; 
 118 11; 120 11; 124 13; 126 34; 127 21; 
 129 36; 130 427; 131 577; 132 67; 134 9; 
 136 9; 138 15; 139 15; 141 9; 145 21; 
 146 9; 152 17; 153 11; 154 15; 158 67; 
 159 833; 160 116; 161 36; 167 15; 168 13; 
 174 11; 175 26; 178 9; 179 9; 180 13; 
 181 9; 187 30; 188 17; 192 39; 193 24; 
 194 13; 195 15; 203 13; 204 9; 207 17; 
 209 9; 210 21; 218 13; 222 13; 224 15; 
 226 30; 228 11; 232 9; 233 13; 234 17; 
 235 9; 238 17; 243 11; 244 9; 245 11; 
 248 19; 249 19; 250 24; 252 13; 253 15; 
 255 13; 257 11; 258 11; 259 19; 260 11; 
 266 13; 274 11; 275 9; 281 17; 282 11; 
 295 15; 296 9; 297 15; 298 15; 299 13; 
 300 17; 301 9; 302 9; 303 11; 304 9; 
 305 9; 306 19; 318 9; 321 11; 323 9; 
 324 15; 325 11; 327 9; 329 11; 330 13; 
 333 15; 336 9; 338 13; 342 9; 343 17; 
 344 21; 345 11; 346 19; 347 13; 351 9; 
 352 15; 353 13; 354 11; 356 13; 360 11; 
 364 17; 365 17; 368 11; 369 9; 370 9; 
 374 11; 375 11; 377 13; 378 19; 382 11; 
 383 13; 384 11; 385 9; 386 17; 389 11; 
 392 9; 396 9; 398 11; 400 9; 401 13; 
 402 9; 403 13; 407 11; 409 13; 410 13; 
 413 9; 414 13; 415 15; 416 13; 422 9; 
 424 9; 425 13; 430 11; 431 11; 432 13; 
 434 9; 435 13; 436 11; 437 9; 438 11; 
 439 13; 441 13; 446 9; 447 15; 448 15; 
 449 17; 450 11; 453 15; 454 13; 460 21; 
 461 17; 462 11; 465 11; 466 21; 468 9; 
 469 9; 470 13; 471 11; 472 15; 473 15; 
 474 19; 475 9; 478 13; 481 11; 483 9; 
 484 11; 485 13; 486 13; 490 17; 491 19; 
 492 21; 495 9; 496 13; 497 17; 502 13; 
 505 13; 507 11; 508 13; 512 13; 513 13; 
 514 19; 515 11; 517 11; 518 11; 521 9; 
 522 9; 526 17; 530 11; 531 13; 537 9; 
 539 11; 540 11; 543 11; 545 9; 546 13; 
 549 9; 551 17; 555 9; 561 13; 563 9; 
 566 11; 569 15; 

Name: M000000_A139004-101-xxx_NA_390232,84_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 390232,84
Synon: RI MDN35 FAME: PRED
Synon: MST: A139004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A139004-101-xxx_
Synon: MST SEL MASS: 93|219|234|183|192
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c4edb11e-6a7e-4e8d-a205-8c83bf6df4bc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 363
Num Peaks: 379
 70 28; 71 66; 76 28; 77 126; 78 79; 
 79 181; 80 38; 81 37; 83 81; 84 13; 
 87 53; 88 21; 89 128; 91 84; 92 23; 
 93 1000; 94 79; 95 384; 96 48; 97 57; 
 98 98; 100 72; 102 20; 103 42; 104 102; 
 105 57; 107 44; 108 12; 109 25; 110 24; 
 115 37; 118 26; 119 33; 121 64; 122 16; 
 123 30; 124 5; 125 86; 126 28; 127 62; 
 128 7; 129 16; 132 6; 133 42; 135 50; 
 138 22; 139 20; 144 39; 151 84; 155 13; 
 156 11; 157 6; 158 67; 160 15; 161 25; 
 162 40; 164 38; 166 10; 168 27; 169 30; 
 170 14; 171 18; 174 33; 176 22; 177 29; 
 178 9; 179 26; 180 4; 181 7; 182 20; 
 183 193; 184 54; 185 44; 187 9; 188 39; 
 191 6; 192 94; 193 62; 194 25; 195 28; 
 196 7; 199 30; 201 43; 202 29; 203 29; 
 204 37; 205 44; 206 16; 207 14; 208 23; 
 209 29; 210 21; 211 8; 212 20; 213 17; 
 214 15; 216 5; 217 37; 218 7; 219 317; 
 220 59; 221 233; 222 43; 223 50; 224 21; 
 225 32; 226 14; 229 26; 230 15; 231 29; 
 232 13; 233 7; 234 146; 235 35; 236 59; 
 237 13; 238 16; 239 12; 240 12; 241 17; 
 242 12; 244 20; 245 29; 246 8; 247 34; 
 248 17; 249 26; 252 30; 253 31; 254 39; 
 255 40; 256 56; 257 36; 258 14; 259 40; 
 260 32; 261 28; 262 5; 263 13; 264 10; 
 266 8; 268 29; 270 26; 271 14; 272 21; 
 273 32; 274 9; 275 14; 278 4; 279 4; 
 280 14; 282 14; 283 16; 284 11; 285 23; 
 287 20; 288 9; 289 27; 290 17; 292 4; 
 293 18; 294 18; 295 36; 296 40; 299 12; 
 301 8; 302 4; 303 10; 305 19; 307 7; 
 308 4; 310 20; 311 30; 312 22; 313 6; 
 315 23; 316 15; 317 9; 318 7; 319 19; 
 320 31; 321 40; 322 10; 323 29; 324 25; 
 325 30; 326 6; 327 35; 328 23; 329 28; 
 331 20; 332 18; 333 27; 334 50; 335 29; 
 336 49; 337 17; 338 30; 339 15; 340 21; 
 341 26; 342 36; 343 47; 344 41; 345 30; 
 346 21; 347 34; 348 35; 349 30; 350 34; 
 351 21; 352 30; 353 21; 354 21; 355 18; 
 356 25; 357 10; 358 30; 359 8; 360 31; 
 361 13; 362 9; 364 32; 365 40; 366 33; 
 367 7; 371 10; 373 4; 375 35; 376 22; 
 377 16; 378 18; 381 9; 382 28; 383 13; 
 384 17; 386 10; 387 9; 388 5; 392 16; 
 395 19; 398 13; 399 14; 400 24; 403 20; 
 404 20; 405 11; 406 6; 407 31; 408 19; 
 409 24; 410 12; 411 17; 412 7; 413 15; 
 414 6; 415 26; 416 4; 417 8; 418 24; 
 419 21; 422 13; 423 6; 424 12; 425 18; 
 426 17; 427 22; 428 17; 429 18; 430 33; 
 434 6; 435 25; 436 26; 437 23; 439 6; 
 440 27; 441 15; 443 39; 444 20; 445 20; 
 447 36; 448 21; 450 6; 451 6; 452 25; 
 453 39; 454 19; 455 4; 456 20; 457 12; 
 458 27; 459 20; 460 17; 461 34; 462 8; 
 463 18; 464 25; 465 28; 468 13; 469 27; 
 470 14; 471 24; 472 8; 473 11; 474 20; 
 475 17; 477 23; 478 19; 479 7; 480 31; 
 482 7; 483 28; 484 27; 487 15; 488 5; 
 491 23; 493 4; 494 33; 495 16; 496 28; 
 497 12; 501 19; 502 33; 503 34; 506 7; 
 507 7; 508 9; 509 31; 512 23; 513 16; 
 515 4; 516 12; 517 8; 518 9; 519 27; 
 520 11; 524 11; 525 27; 526 9; 527 14; 
 528 12; 530 21; 532 9; 534 18; 535 23; 
 536 24; 537 16; 540 21; 541 18; 544 29; 
 545 9; 546 9; 547 8; 548 18; 549 33; 
 550 15; 552 12; 555 13; 557 13; 558 13; 
 559 4; 562 13; 563 17; 564 12; 565 17; 
 568 7; 570 12; 572 4; 575 5; 578 5; 
 582 10; 584 7; 587 7; 588 10; 590 15; 
 594 5; 598 8; 599 4; 600 5; 

Name: M000000_A139005-101-xxx_NA_389723,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 389723,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A139005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A139005-101-xxx_
Synon: MST SEL MASS: 306|234|117|245|143
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7f0a696a-699a-41be-9428-c478026f75f7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 364
Num Peaks: 133
 71 249; 72 30; 76 30; 78 38; 85 427; 
 86 10; 87 68; 89 20; 91 38; 94 10; 
 97 15; 99 28; 101 183; 105 10; 115 384; 
 116 394; 117 1000; 118 116; 119 45; 122 23; 
 123 15; 124 18; 126 13; 127 10; 130 131; 
 131 279; 133 216; 135 15; 140 30; 143 211; 
 144 75; 145 38; 150 18; 151 93; 152 23; 
 156 20; 158 53; 159 384; 160 45; 161 13; 
 163 33; 164 10; 166 10; 167 13; 175 48; 
 176 15; 183 23; 191 13; 195 13; 198 10; 
 199 18; 203 23; 207 10; 210 13; 217 10; 
 226 15; 231 18; 233 93; 234 108; 235 25; 
 243 10; 244 10; 245 50; 249 23; 257 10; 
 258 10; 259 15; 266 13; 272 10; 273 15; 
 274 13; 277 10; 280 10; 306 116; 307 40; 
 308 20; 335 18; 339 10; 340 13; 342 15; 
 343 10; 344 13; 345 13; 346 18; 347 23; 
 348 10; 349 13; 350 10; 351 18; 352 13; 
 353 13; 354 13; 356 15; 357 13; 358 10; 
 360 10; 362 13; 365 15; 366 15; 367 10; 
 373 13; 375 10; 380 10; 381 10; 388 13; 
 407 10; 411 10; 430 10; 433 15; 436 13; 
 437 10; 438 13; 439 13; 441 10; 442 13; 
 444 10; 447 10; 448 18; 450 10; 453 13; 
 454 13; 455 10; 456 10; 457 18; 458 13; 
 460 10; 469 10; 470 10; 478 15; 483 10; 
 486 10; 502 10; 509 13; 

Name: M000000_A139006-101-xxx_NA_383868,41_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 383868,41
Synon: RI MDN35 FAME: PRED
Synon: MST: A139006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A139006-101-xxx_
Synon: MST SEL MASS: 157|139|113|185|83
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5e8bada4-3ec1-45fd-8174-6c29e413d0ff.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 365
Num Peaks: 176
 70 4; 76 27; 81 7; 82 19; 83 1000; 
 84 61; 86 5; 87 10; 90 4; 99 5; 
 100 6; 102 4; 103 26; 104 2; 108 1; 
 112 2; 113 49; 114 7; 115 5; 118 3; 
 121 4; 125 3; 127 3; 128 4; 129 7; 
 130 14; 139 71; 140 26; 141 4; 145 2; 
 146 11; 150 3; 154 3; 155 6; 157 120; 
 158 23; 159 9; 160 4; 162 3; 164 3; 
 165 3; 169 2; 174 3; 176 5; 183 9; 
 185 26; 187 6; 188 3; 189 2; 196 2; 
 197 5; 198 3; 208 2; 211 4; 213 3; 
 214 3; 217 4; 232 2; 234 3; 237 3; 
 238 3; 243 2; 244 2; 259 4; 260 3; 
 261 2; 266 2; 271 3; 276 3; 277 4; 
 278 2; 286 2; 292 1; 294 1; 298 4; 
 299 9; 300 5; 301 3; 305 4; 306 4; 
 309 3; 314 4; 315 4; 316 4; 317 2; 
 318 3; 319 4; 321 3; 322 2; 330 2; 
 337 3; 343 2; 344 3; 347 3; 348 4; 
 358 3; 359 4; 364 4; 365 2; 367 4; 
 369 4; 370 2; 373 2; 374 1; 383 4; 
 387 3; 397 4; 398 4; 402 3; 406 1; 
 413 3; 414 3; 418 2; 420 3; 421 3; 
 422 4; 423 2; 428 3; 433 3; 434 2; 
 440 2; 447 2; 450 4; 451 3; 453 3; 
 460 3; 462 4; 463 4; 466 5; 471 2; 
 473 3; 477 4; 478 4; 480 3; 481 3; 
 484 2; 485 5; 488 4; 489 3; 491 3; 
 494 2; 495 3; 497 5; 500 2; 501 2; 
 503 4; 506 3; 507 2; 510 4; 513 2; 
 517 3; 519 2; 521 2; 526 3; 529 2; 
 532 2; 537 3; 538 3; 540 3; 542 3; 
 543 3; 544 3; 546 4; 548 4; 556 2; 
 558 2; 561 2; 564 4; 572 3; 574 3; 
 583 2; 584 1; 585 1; 586 2; 589 1; 
 592 3; 

Name: M000000_A139007-101-xxx_NA_396370,59_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 396370,59
Synon: RI MDN35 FAME: PRED
Synon: MST: A139007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A139007-101-xxx_
Synon: MST SEL MASS: 240|254|168|213|182
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1ab68956-d357-46b0-8e60-25d632c21e64.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 366
Num Peaks: 107
 70 77; 78 209; 82 59; 85 66; 87 43; 
 98 79; 99 89; 112 60; 114 43; 118 37; 
 129 173; 134 78; 135 88; 139 44; 142 32; 
 145 16; 154 49; 163 14; 166 27; 167 27; 
 168 21; 169 24; 171 20; 174 106; 179 28; 
 180 21; 181 26; 187 21; 188 47; 190 27; 
 198 10; 200 25; 204 35; 205 23; 209 36; 
 210 10; 213 14; 220 128; 221 110; 222 23; 
 223 14; 224 22; 237 9; 240 1000; 241 163; 
 242 107; 243 14; 254 105; 255 111; 256 48; 
 257 20; 258 12; 263 9; 266 8; 267 26; 
 278 19; 280 31; 284 9; 293 48; 294 19; 
 298 16; 313 13; 314 16; 315 10; 318 11; 
 321 18; 323 15; 326 10; 328 8; 334 11; 
 335 9; 338 9; 341 17; 343 11; 349 9; 
 358 9; 374 17; 388 18; 396 11; 397 9; 
 400 9; 406 15; 410 8; 415 9; 416 11; 
 422 11; 423 10; 427 13; 442 10; 445 7; 
 446 10; 449 9; 466 7; 478 10; 488 15; 
 495 9; 502 9; 505 11; 515 14; 518 9; 
 540 11; 548 15; 553 8; 576 13; 581 8; 
 586 11; 590 9; 

Name: M999999_A139008-101-xxx_NA_370722,56_PRED_MDN35_FAME_Threonine, allo- (3TMS)
Synon: MST N: Threonine, allo- (3TMS)
Synon: RI: 370722,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A139008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A139008-101-xxx_
Synon: MST SEL MASS: 219|291|218|117|320
Synon: METB: M000529_L-_rare
Synon: METB N: (2S,3S)-2-amino-3-hydroxybutanoic acid
Synon: METB N: (2S,3S)-2-Amino-3-hydroxybutyric acid
Synon: METB N: allo-L-threonine
Synon: METB N: ALLO-THREONINE
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, [R-(R*,S*)]-
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, allo-, DL-
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, allo-, L-
Synon: METB N: DL-allo-Threonine
Synon: METB N: L-allothreonine
Synon: METB N: L-allo-threonine
Synon: METB N: L-allo-Threonine
Synon: METB N: L-Allothreonine
Synon: METB N: Threonine
Synon: METB N: Threonine, allo-
Synon: METB N: Threonine, allo-, DL-
Synon: METB N: Threonine, allo-, L-
Synon: METB CAS: 28954-12-3
Synon: METB KEGG: C00188
Synon: METB InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
Synon: METB InChIKey: AYFVYJQAPQTCCC-HRFVKAFMSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000016_DL-_correct
Synon: METB N: (2S,3S)-2-amino-3-hydroxybutanoic acid
Synon: METB N: (2S,3S)-2-Amino-3-hydroxybutyric acid
Synon: METB N: allo-L-threonine
Synon: METB N: ALLO-THREONINE
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, [R-(R*,S*)]-
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, allo-, DL-
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, allo-, L-
Synon: METB N: DL-allo-Threonine
Synon: METB N: L-allothreonine
Synon: METB N: L-allo-threonine
Synon: METB N: L-allo-Threonine
Synon: METB N: L-Allothreonine
Synon: METB N: Threonine
Synon: METB N: Threonine, allo-
Synon: METB N: Threonine, allo-, DL-
Synon: METB N: Threonine, allo-, L-
Synon: METB CAS: 144-98-9
Synon: METB KEGG: C00188
Synon: METB MAPMAN: threonine
Synon: METB InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
Synon: METB InChIKey: AYFVYJQAPQTCCC-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c86a2315-d11c-42e1-8db2-08ddeb706ba7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H33NO3Si3
MW: 335,663
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 367
Num Peaks: 230
 70 29; 71 25; 72 99; 76 36; 77 29; 
 78 2; 79 1; 80 1; 81 2; 82 6; 
 83 8; 84 48; 85 29; 86 98; 87 71; 
 88 15; 89 11; 90 3; 91 2; 92 2; 
 93 1; 94 1; 95 1; 96 4; 97 4; 
 98 23; 99 18; 100 404; 101 812; 102 135; 
 103 83; 104 10; 105 13; 106 3; 107 2; 
 108 0; 109 0; 110 2; 111 1; 112 15; 
 113 10; 114 87; 115 74; 116 32; 117 1000; 
 118 121; 119 67; 120 7; 121 3; 123 1; 
 124 1; 125 1; 126 3; 127 4; 128 155; 
 129 280; 130 138; 131 160; 132 167; 133 186; 
 134 36; 135 19; 136 2; 137 1; 140 2; 
 141 2; 142 7; 143 6; 144 26; 145 9; 
 146 22; 150 8; 151 3; 152 1; 153 1; 
 154 1; 155 1; 156 8; 157 4; 158 25; 
 159 46; 160 41; 161 12; 162 4; 163 14; 
 164 3; 165 1; 166 1; 170 1; 172 17; 
 173 6; 174 25; 175 6; 176 11; 177 17; 
 178 3; 179 1; 182 1; 183 0; 184 1; 
 185 1; 186 17; 187 4; 188 13; 189 6; 
 190 7; 191 19; 192 4; 193 1; 194 0; 
 195 0; 196 0; 197 0; 198 0; 200 2; 
 201 1; 202 74; 203 95; 204 35; 205 13; 
 206 3; 207 2; 208 1; 209 1; 210 0; 
 211 0; 213 0; 214 2; 215 1; 216 6; 
 217 5; 218 400; 219 595; 220 139; 221 68; 
 222 11; 223 3; 224 1; 225 1; 227 0; 
 228 0; 230 15; 231 8; 232 6; 233 2; 
 234 1; 235 0; 236 0; 237 0; 239 0; 
 244 1; 245 0; 246 1; 247 1; 248 5; 
 249 2; 250 1; 253 0; 259 0; 260 0; 
 262 0; 264 0; 265 0; 274 0; 275 0; 
 276 3; 277 1; 278 1; 288 0; 289 0; 
 290 1; 291 171; 292 107; 293 43; 294 14; 
 295 3; 307 0; 308 0; 309 0; 319 0; 
 320 24; 321 7; 322 3; 324 0; 328 0; 
 334 0; 336 0; 343 0; 346 0; 355 0; 
 359 0; 360 0; 372 0; 373 0; 374 0; 
 376 0; 388 0; 390 0; 391 0; 405 0; 
 423 0; 430 0; 431 0; 436 0; 444 0; 
 458 0; 474 0; 476 0; 488 0; 497 0; 
 498 0; 507 0; 514 0; 527 0; 533 0; 
 541 0; 543 0; 544 0; 550 0; 553 0; 
 554 0; 567 0; 575 0; 576 0; 580 0; 
 581 0; 590 0; 591 0; 595 0; 600 0; 

Name: M000427_A139009-101-xxx_NA_424894,25_PRED_MDN35_FAME_Malonic acid (3TMS)
Synon: MST N: Malonic acid (3TMS)
Synon: RI: 424894,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A139009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A139009-101-xxx_
Synon: MST SEL MASS: 305|221|247|320|143
Synon: METB: M000427_NA_correct
Synon: METB N: H2malo
Synon: METB N: HOOC-CH2-COOH
Synon: METB N: malonic acid
Synon: METB N: Malonic acid
Synon: METB N: propanedioic acid
Synon: METB N: Propanedioic acid
Synon: METB CAS: 141-82-2
Synon: METB KEGG: C00383
Synon: METB InChI: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
Synon: METB InChIKey: OFOBLEOULBTSOW-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Dicarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e11dd9eb-d1d3-4f8e-ac37-931f05c4eb69.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H28O4Si3
MW: 320,605
CAS#: 40333-06-0
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 368
Num Peaks: 78
 85 77; 87 66; 89 34; 91 9; 92 7; 
 93 19; 95 3; 98 6; 99 612; 100 58; 
 101 55; 102 31; 103 111; 104 13; 105 51; 
 113 20; 114 4; 115 121; 116 24; 117 122; 
 118 16; 119 78; 120 8; 121 7; 127 3; 
 129 18; 130 3; 131 445; 132 67; 133 690; 
 134 108; 135 63; 136 12; 141 3; 143 881; 
 144 99; 145 53; 146 25; 150 65; 151 17; 
 157 74; 158 15; 159 11; 163 130; 164 16; 
 165 7; 171 6; 173 196; 174 27; 175 13; 
 187 3; 189 18; 190 5; 191 14; 192 3; 
 205 18; 206 6; 207 23; 208 8; 215 5; 
 217 102; 218 18; 219 7; 221 1000; 222 240; 
 223 129; 224 15; 231 141; 232 30; 233 10; 
 304 14; 305 903; 306 266; 307 128; 308 20; 
 309 4; 320 21; 321 4; 

Name: M000429_A139011-101-xxx_NA_437787,28_TRUE_MDN35_FAME_Propane-1,2-diol, 3-amino (4TMS)
Synon: MST N: Propane-1,2-diol, 3-amino (4TMS)
Synon: RI: 437787,28
Synon: RI MDN35 FAME: TRUE
Synon: MST: A139011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A139011-101-xxx_
Synon: MST SEL MASS: 174|364|289|248|100
Synon: METB: M000429_DL-_preferred
Synon: METB N: ()-3-Amino-1,2-propanediol
Synon: METB N: (+/-)-3-Amino-1,2-propandiol
Synon: METB N: Propan-1,2-diol, 3-amino
Synon: METB N: Propan-1,2-diol, 3-amino-
Synon: METB CAS: 616-30-8
Synon: METB KEGG: C06057
Synon: METB InChI: InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2
Synon: METB InChIKey: KQIGMPWTAHJUMN-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5d1747d0-59be-4e7b-87d2-d3b72a21e56b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H41NO2Si4
MW: 379,834
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 369
Num Peaks: 203
 70 8; 71 7; 72 20; 76 2; 77 2; 
 78 0; 83 2; 84 6; 85 11; 86 447; 
 87 46; 88 16; 89 14; 90 1; 91 1; 
 92 0; 93 0; 94 0; 95 1; 96 0; 
 97 1; 98 4; 99 7; 100 214; 101 65; 
 102 24; 103 50; 104 5; 105 6; 106 1; 
 107 1; 108 0; 109 0; 110 1; 111 1; 
 112 15; 113 10; 114 58; 115 19; 116 21; 
 117 44; 118 7; 119 14; 120 2; 121 1; 
 122 0; 123 0; 124 0; 125 0; 126 3; 
 127 2; 128 50; 129 14; 130 90; 131 63; 
 132 17; 133 115; 134 16; 135 7; 136 1; 
 137 0; 139 0; 140 1; 141 1; 142 1; 
 143 1; 144 8; 145 4; 146 7; 150 1; 
 151 0; 152 0; 153 0; 155 0; 156 0; 
 157 1; 158 10; 159 3; 160 4; 161 1; 
 162 0; 163 1; 164 0; 165 0; 166 0; 
 170 0; 171 1; 172 13; 173 4; 174 1000; 
 175 209; 176 89; 177 11; 178 2; 179 0; 
 180 0; 181 0; 182 0; 184 0; 186 3; 
 187 2; 188 6; 189 5; 190 3; 191 2; 
 192 0; 193 0; 194 0; 195 0; 200 3; 
 201 1; 202 6; 203 1; 204 9; 205 5; 
 206 2; 207 1; 208 0; 214 0; 215 0; 
 216 5; 217 2; 218 2; 219 1; 220 2; 
 221 7; 222 2; 223 1; 228 0; 230 0; 
 231 0; 232 0; 233 0; 234 0; 235 0; 
 242 0; 243 0; 244 0; 245 0; 246 3; 
 247 0; 248 53; 249 12; 250 6; 251 1; 
 252 0; 256 0; 258 0; 259 0; 260 0; 
 261 0; 262 1; 263 0; 264 0; 266 0; 
 267 0; 269 0; 274 5; 275 1; 276 5; 
 277 1; 278 1; 288 2; 289 14; 290 6; 
 291 3; 292 1; 293 0; 294 0; 297 0; 
 309 0; 310 0; 311 0; 312 0; 317 0; 
 324 0; 339 0; 357 0; 363 0; 364 11; 
 365 4; 366 2; 379 0; 381 0; 382 0; 
 402 0; 411 0; 412 0; 431 0; 438 0; 
 452 0; 462 0; 468 0; 476 0; 478 0; 
 500 0; 535 0; 536 0; 563 0; 568 0; 
 571 0; 580 0; 593 0; 

Name: M000000_A139012-101-xxx_NA_391872,97_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 391872,97
Synon: RI MDN35 FAME: PRED
Synon: MST: A139012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A139012-101-xxx_
Synon: MST SEL MASS: 116|160|262|218|277
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ce7d2e99-b806-4e5f-bafd-3013b6093763.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 370
Num Peaks: 65
 70 8; 71 14; 72 57; 76 9; 77 5; 
 79 2; 84 2; 86 62; 87 20; 88 15; 
 89 3; 94 3; 100 40; 101 21; 102 14; 
 103 13; 104 2; 105 5; 113 2; 114 3; 
 116 1000; 117 193; 118 46; 119 10; 124 35; 
 130 4; 131 37; 132 5; 133 84; 134 10; 
 135 6; 144 25; 145 9; 150 6; 151 2; 
 158 4; 160 985; 161 110; 162 38; 163 3; 
 172 3; 175 11; 176 2; 187 14; 188 5; 
 189 3; 190 304; 191 47; 192 22; 193 2; 
 204 2; 218 129; 219 21; 220 9; 221 2; 
 233 68; 234 12; 235 4; 262 243; 263 43; 
 264 19; 265 2; 277 82; 278 15; 279 6; 

Name: M000666_A139013-101-xxx_NA_438050,91_PRED_MDN35_FAME_Butyric acid, 2,4-diamino-, DL- (3TMS)
Synon: MST N: Butyric acid, 2,4-diamino-, DL- (3TMS)
Synon: RI: 438050,91
Synon: RI MDN35 FAME: PRED
Synon: MST: A139013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A139013-101-xxx_
Synon: MST SEL MASS: 102|116|128|155|229
Synon: METB: M000666_L-_preferred
Synon: METB N: (2S)-2,4-diaminobutanoic acid
Synon: METB N: (S)-2,4-diaminobutanoic acid
Synon: METB N: 2,4-Diamino-butyric acid(GABA)
Synon: METB N: alpha,gamma-Diaminobutyrate
Synon: METB N: Butyric acid, 2,4-diamino-
Synon: METB N: L-2,4-Diaminobutanoate
Synon: METB N: L-2,4-diaminobutanoic acid
Synon: METB N: L-2,4-Diaminobutyrate
Synon: METB N: L-2,4-diaminobutyric acid
Synon: METB N: L-diaminobutyric acid
Synon: METB CAS: 1758-80-1
Synon: METB KEGG: C03283
Synon: METB InChI: InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
Synon: METB InChIKey: OGNSCSPNOLGXSM-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000666_DL-_rare
Synon: METB N: (2S)-2,4-diaminobutanoic acid
Synon: METB N: (S)-2,4-diaminobutanoic acid
Synon: METB N: 2,4-Diamino-butyric acid(GABA)
Synon: METB N: alpha,gamma-Diaminobutyrate
Synon: METB N: Butyric acid, 2,4-diamino-
Synon: METB N: L-2,4-Diaminobutanoate
Synon: METB N: L-2,4-diaminobutanoic acid
Synon: METB N: L-2,4-Diaminobutyrate
Synon: METB N: L-2,4-diaminobutyric acid
Synon: METB N: L-diaminobutyric acid
Synon: METB CAS: 305-62-4
Synon: METB KEGG: C03283
Synon: METB InChI: InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)
Synon: METB InChIKey: OGNSCSPNOLGXSM-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9352a86e-7272-4630-a225-4953fe3c4c13.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H34N2O2Si3
MW: 334,678
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 371
Num Peaks: 123
 85 36; 86 50; 87 32; 88 27; 89 11; 
 90 1; 98 8; 99 12; 100 166; 101 64; 
 102 1000; 103 118; 104 44; 105 2; 106 2; 
 107 1; 112 10; 113 10; 114 79; 115 25; 
 116 316; 117 49; 118 16; 119 5; 121 2; 
 125 3; 126 9; 127 10; 128 204; 129 53; 
 130 29; 131 32; 132 33; 133 52; 134 11; 
 141 4; 142 1; 143 2; 144 4; 145 6; 
 146 9; 150 2; 155 46; 156 5; 157 2; 
 158 4; 159 4; 160 2; 163 3; 171 1; 
 172 5; 173 6; 174 11; 176 8; 186 4; 
 188 6; 190 10; 196 3; 200 20; 201 4; 
 202 20; 203 9; 204 3; 205 2; 206 2; 
 208 1; 215 3; 216 6; 217 6; 218 17; 
 219 79; 220 10; 221 4; 227 3; 229 54; 
 230 17; 231 5; 232 39; 233 30; 234 9; 
 235 3; 243 2; 244 1; 245 32; 246 10; 
 247 8; 248 2; 250 1; 253 1; 260 1; 
 262 3; 264 3; 268 4; 284 3; 290 1; 
 291 7; 304 1; 305 2; 306 1; 311 1; 
 314 2; 315 2; 316 1; 329 1; 334 9; 
 335 1; 360 1; 362 2; 365 1; 371 2; 
 380 1; 396 3; 440 1; 447 2; 448 1; 
 457 2; 461 2; 466 1; 467 2; 483 2; 
 484 1; 490 1; 494 1; 

Name: M000662_A139014-101-xxx_NA_394136,03_PRED_MDN35_FAME_Decan-1-ol, n- (1TMS)
Synon: MST N: Decan-1-ol, n- (1TMS)
Synon: RI: 394136,03
Synon: RI MDN35 FAME: PRED
Synon: MST: A139014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A139014-101-xxx_
Synon: MST SEL MASS: 215|230|103|89|97
Synon: METB: M000662_n-_rare
Synon: METB N: 1-Decanol
Synon: METB N: capric alcohol
Synon: METB N: caprinic alcohol
Synon: METB N: decan-1-ol
Synon: METB N: Decan-1-ol
Synon: METB N: Decan-1-ol, n-
Synon: METB N: n-decan-1-ol
Synon: METB N: n-Decanol
Synon: METB N: n-decyl alcohol
Synon: METB N: nonylcarbinol
Synon: METB CAS: 112-30-1
Synon: METB KEGG: C01633
Synon: METB InChI: InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3
Synon: METB InChIKey: MWKFXSUHUHTGQN-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Mono, Primary)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/657c961f-e371-4ab4-9902-558d788f92c2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H30OSi
MW: 230,463
CAS#: 18402-10-3
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 372
Num Peaks: 93
 70 134; 71 131; 76 235; 77 155; 78 8; 
 79 15; 80 4; 81 52; 83 613; 84 120; 
 85 81; 86 12; 87 89; 88 37; 89 533; 
 90 61; 91 142; 92 11; 93 8; 95 30; 
 97 548; 98 62; 99 103; 101 329; 103 620; 
 104 95; 105 41; 106 3; 107 1; 109 8; 
 110 6; 111 45; 112 36; 113 50; 115 202; 
 116 24; 117 20; 118 5; 119 1; 123 2; 
 125 8; 127 21; 129 117; 130 13; 131 40; 
 132 6; 133 3; 135 1; 137 4; 138 2; 
 139 6; 140 33; 141 7; 143 63; 144 7; 
 145 20; 146 3; 150 1; 151 1; 153 1; 
 155 3; 157 65; 158 8; 159 9; 160 1; 
 165 1; 169 2; 171 9; 172 2; 173 4; 
 174 1; 183 3; 185 4; 186 1; 187 5; 
 188 1; 197 1; 199 20; 200 5; 201 2; 
 213 11; 215 1000; 216 599; 217 220; 218 25; 
 219 3; 220 1; 229 11; 230 9; 231 5; 
 232 1; 289 1; 305 1; 

Name: M000913_A139015-101-xxx_NA_410084,22_TRUE_MDN35_FAME_Phosphonic acid, hydroxymethyl- (3TMS)
Synon: MST N: Phosphonic acid, hydroxymethyl- (3TMS)
Synon: RI: 410084,22
Synon: RI MDN35 FAME: TRUE
Synon: MST: A139015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A139015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000913_NA_correct
Synon: METB N: (hydroxymethyl)phosphonic acid
Synon: METB N: Hydroxymethanephosphonic acid
Synon: METB N: hydroxymethylphosphonic acid
Synon: METB N: Methanehydroxyphosphonic acid
Synon: METB N: P-(hydroxymethyl)phosphonic acid
Synon: METB N: Phosphonic acid, hydroxymethyl-
Synon: METB KEGG: C06455
Synon: METB InChI: InChI=1S/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)
Synon: METB InChIKey: GTTBQSNGUYHPNK-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/072b248e-09f1-47c6-9ad9-9fb6af0b4ba3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H29O4PSi3
MW: 328,565
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 373
Num Peaks: 216
 70 22; 71 24; 72 99; 76 17; 77 179; 
 78 12; 79 15; 80 1; 81 4; 82 2; 
 83 4; 84 7; 85 9; 86 2; 87 35; 
 88 24; 89 26; 90 7; 91 26; 92 6; 
 93 8; 94 1; 95 2; 96 18; 97 3; 
 99 2; 100 4; 101 8; 102 10; 103 249; 
 104 27; 105 55; 106 8; 107 25; 108 2; 
 109 3; 113 5; 114 1; 115 63; 116 10; 
 117 55; 118 9; 119 64; 120 13; 121 122; 
 122 10; 123 7; 124 1; 125 1; 126 2; 
 127 1; 129 2; 131 109; 132 17; 133 343; 
 134 49; 135 407; 136 49; 137 34; 138 3; 
 139 1; 143 1; 145 6; 146 2; 150 9; 
 151 35; 152 5; 153 3; 159 1; 160 0; 
 161 6; 162 1; 163 10; 164 2; 165 31; 
 166 4; 167 5; 171 0; 172 0; 173 0; 
 175 2; 176 2; 177 36; 178 7; 179 27; 
 180 5; 181 25; 182 4; 183 2; 184 1; 
 185 0; 187 1; 189 12; 190 3; 191 60; 
 192 13; 193 54; 194 18; 195 214; 196 33; 
 197 18; 198 2; 199 1; 200 0; 201 0; 
 202 0; 203 1; 205 13; 206 5; 207 989; 
 208 208; 209 167; 210 26; 211 16; 212 2; 
 213 1; 214 0; 215 0; 221 18; 222 4; 
 223 20; 224 7; 225 68; 226 11; 227 6; 
 228 1; 236 0; 237 1; 238 1; 239 8; 
 240 3; 241 3; 242 1; 243 1; 244 0; 
 249 1; 250 1; 251 1; 252 1; 253 3; 
 254 1; 255 2; 256 1; 257 1; 258 1; 
 265 0; 267 10; 268 3; 269 8; 270 2; 
 271 1; 281 1; 282 2; 283 82; 284 33; 
 285 15; 286 4; 287 1; 294 1; 295 1; 
 296 1; 297 10; 298 39; 299 13; 300 7; 
 301 3; 302 2; 303 2; 304 2; 305 2; 
 306 1; 307 0; 308 0; 311 2; 312 38; 
 313 1000; 314 266; 315 140; 316 25; 317 6; 
 318 1; 319 1; 320 1; 321 1; 322 1; 
 323 1; 324 0; 327 2; 328 61; 329 16; 
 330 8; 331 2; 332 0; 333 0; 334 0; 
 335 0; 336 0; 337 0; 351 0; 352 0; 
 353 0; 367 0; 368 0; 370 0; 372 0; 
 385 0; 386 0; 387 0; 388 0; 401 0; 
 402 0; 435 0; 450 0; 462 0; 463 0; 
 552 0; 

Name: M000912_A139016-101-xxx_NA_404669_PRED_MDN35_FAME_Norbornane-2-carboxylic acid, 2-amino- (1TMS) MP
Synon: MST N: Norbornane-2-carboxylic acid, 2-amino- (1TMS) MP
Synon: RI: 404669
Synon: RI MDN35 FAME: PRED
Synon: MST: A139016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A139016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000912_NA_correct
Synon: METB N: 2-Amino-2-norbornane carboxylic acid
Synon: METB N: 2-Amino-2-norbornanecarboxylic acid
Synon: METB N: Norbornane-2-carboxylic acid, 2-amino-
Synon: METB CAS: 20448-79-7
Synon: METB InChI: InChI=1S/C8H13NO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4,9H2,(H,10,11)
Synon: METB InChIKey: MPUVBVXDFRDIPT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bd97b10f-d06c-4e4d-a5ec-da4b388785f9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H21NO2Si
MW: 227,376
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 374
Num Peaks: 132
 70 11; 71 4; 72 10; 76 24; 77 58; 
 78 10; 79 20; 80 56; 81 97; 82 45; 
 83 9; 84 6; 85 4; 86 2; 87 3; 
 88 2; 89 3; 90 1; 91 49; 92 12; 
 93 76; 94 34; 95 10; 96 5; 97 1; 
 98 2; 99 2; 100 6; 101 2; 102 3; 
 103 5; 104 2; 105 2; 106 2; 107 1; 
 108 14; 109 17; 110 1000; 111 84; 112 5; 
 113 3; 114 3; 115 4; 116 14; 117 4; 
 118 1; 119 1; 120 2; 121 1; 122 2; 
 123 4; 124 2; 125 1; 126 2; 127 1; 
 128 6; 129 7; 130 3; 131 3; 132 0; 
 133 0; 134 0; 135 1; 136 1; 137 2; 
 138 2; 139 2; 140 1; 141 1; 142 1; 
 143 1; 144 22; 145 3; 146 1; 150 2; 
 151 3; 152 3; 153 1; 154 1; 155 1; 
 156 2; 157 2; 158 0; 159 1; 160 3; 
 161 0; 162 0; 163 0; 164 1; 165 1; 
 166 6; 167 8; 168 3; 169 1; 170 1; 
 171 1; 172 4; 173 1; 174 0; 175 0; 
 176 0; 177 0; 178 0; 179 0; 180 0; 
 181 0; 182 3; 183 1; 184 1; 185 0; 
 186 1; 187 0; 188 0; 192 0; 193 0; 
 194 49; 195 14; 196 3; 197 1; 198 0; 
 199 0; 200 0; 201 0; 208 0; 209 0; 
 210 0; 211 0; 212 4; 213 1; 214 0; 
 227 0; 476 0; 

Name: M000914_A139017-101-xxx_NA_406162,97_PRED_MDN35_FAME_Perillic aldehyde (1MEOX)
Synon: MST N: Perillic aldehyde (1MEOX)
Synon: RI: 406162,97
Synon: RI MDN35 FAME: PRED
Synon: MST: A139017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A139017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000914_NA_correct
Synon: METB N: 4-(1-methylethenyl)-1-cyclohexene1-carboxyaldehyde
Synon: METB N: 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde
Synon: METB N: perillal
Synon: METB N: Perillaldehyde
Synon: METB N: perillic aldehyde
Synon: METB N: Perillic aldehyde
Synon: METB N: perillyl aldehyde
Synon: METB N: perillylaldehyde
Synon: METB N: p-mentha-1,8-dien-7-al
Synon: METB KEGG: C02576
Synon: METB InChI: InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3
Synon: METB InChIKey: RUMOYJJNUMEFDD-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8ea72e01-7d47-4ca0-a7eb-fa5ba4cbb0af.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H17NO
MW: 179,259
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 375
Num Peaks: 215
 70 19; 71 11; 72 2; 76 37; 77 717; 
 78 336; 79 707; 80 1000; 81 200; 82 48; 
 83 7; 84 36; 85 14; 86 21; 88 0; 
 89 30; 90 15; 91 628; 92 194; 93 296; 
 94 141; 95 27; 96 120; 97 9; 98 7; 
 99 8; 100 5; 101 2; 102 16; 103 87; 
 104 166; 105 410; 106 309; 107 117; 108 46; 
 109 204; 110 576; 111 69; 112 7; 113 1; 
 114 1; 115 55; 116 58; 117 102; 118 99; 
 119 81; 120 192; 121 47; 122 8; 123 126; 
 124 85; 125 1; 128 9; 129 40; 130 29; 
 131 208; 132 131; 133 82; 134 7; 135 2; 
 136 70; 137 50; 138 129; 139 5; 141 1; 
 143 1; 144 7; 146 51; 150 13; 151 9; 
 152 100; 153 8; 154 1; 155 1; 159 1; 
 164 42; 165 5; 167 0; 177 0; 179 41; 
 184 2; 185 1; 186 3; 187 0; 190 1; 
 192 0; 194 0; 196 0; 201 1; 206 2; 
 207 2; 210 1; 212 1; 213 1; 214 3; 
 218 1; 224 1; 226 1; 229 3; 232 1; 
 234 3; 235 0; 238 1; 241 0; 242 0; 
 247 0; 256 0; 264 0; 271 1; 274 1; 
 275 0; 279 1; 285 0; 286 1; 287 0; 
 292 0; 293 0; 295 0; 298 1; 300 0; 
 302 0; 307 0; 308 4; 312 0; 316 1; 
 321 1; 329 1; 331 2; 335 1; 339 0; 
 344 0; 345 1; 347 3; 348 2; 350 1; 
 352 0; 356 1; 365 0; 369 1; 371 2; 
 373 3; 374 1; 375 1; 381 1; 382 1; 
 383 1; 386 0; 391 0; 392 0; 404 4; 
 410 0; 411 3; 413 1; 416 0; 418 1; 
 419 1; 420 1; 423 3; 424 0; 432 1; 
 437 0; 438 0; 443 0; 445 2; 447 1; 
 448 1; 453 0; 456 1; 464 0; 466 1; 
 467 0; 479 2; 484 2; 494 1; 499 0; 
 500 0; 501 1; 503 0; 505 1; 506 0; 
 507 0; 509 1; 511 0; 512 1; 514 0; 
 515 0; 518 0; 525 1; 526 0; 527 0; 
 529 0; 531 1; 533 3; 535 1; 536 0; 
 537 1; 541 0; 545 2; 546 0; 547 4; 
 550 1; 552 1; 560 0; 562 0; 569 1; 
 570 2; 572 0; 578 1; 579 1; 582 0; 
 583 1; 585 2; 592 1; 596 1; 599 0; 

Name: M000000_A139019-101-xxx_NA_399522,09_PRED_MDN35_FAME_4-Methylcatechol_2TMS
Synon: MST N: 4-Methylcatechol_2TMS
Synon: RI: 399522,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A139019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A139019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9ec9bd0c-1013-49c2-932f-ef2962535ca2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 376
Num Peaks: 104
 70 15; 71 22; 76 18; 77 68; 78 34; 
 79 31; 80 3; 81 6; 82 9; 83 18; 
 84 3; 85 12; 86 3; 87 12; 88 3; 
 89 18; 90 9; 91 52; 92 9; 93 12; 
 94 3; 95 12; 96 3; 97 12; 98 3; 
 99 9; 100 3; 101 6; 102 6; 103 37; 
 104 15; 105 80; 106 12; 107 12; 108 3; 
 109 9; 110 3; 111 3; 112 3; 113 3; 
 115 25; 116 6; 117 18; 118 6; 119 43; 
 120 6; 121 15; 122 3; 123 6; 124 3; 
 125 3; 129 3; 131 49; 132 9; 133 52; 
 134 9; 135 18; 136 6; 137 6; 143 3; 
 145 6; 150 160; 151 43; 152 12; 153 3; 
 157 3; 159 3; 161 15; 162 3; 163 34; 
 164 3; 165 203; 166 31; 167 12; 175 6; 
 177 22; 179 274; 180 342; 181 68; 182 18; 
 183 3; 191 6; 193 28; 194 6; 195 15; 
 196 3; 207 9; 208 3; 209 9; 221 3; 
 223 6; 237 12; 238 3; 251 6; 253 289; 
 254 77; 255 34; 256 6; 267 3; 268 1000; 
 269 283; 270 120; 271 18; 272 3; 

Name: M000000_A139020-101-xxx_NA_399025,16_PRED_MDN35_FAME_Malic-acid_1_methylester_2TMS
Synon: MST N: Malic-acid_1_methylester_2TMS
Synon: RI: 399025,16
Synon: RI MDN35 FAME: PRED
Synon: MST: A139020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A139020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8c7e87f8-3cc2-4582-8303-3e8f96513276.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 377
Num Peaks: 98
 70 20; 71 45; 76 53; 77 57; 78 4; 
 79 12; 81 4; 82 4; 83 8; 84 73; 
 85 49; 86 8; 87 24; 89 761; 90 65; 
 91 53; 92 4; 93 4; 98 4; 99 36; 
 101 879; 102 93; 103 77; 104 8; 105 32; 
 106 4; 107 4; 111 4; 113 449; 114 28; 
 115 49; 116 53; 117 198; 118 20; 119 49; 
 120 4; 121 4; 127 8; 129 69; 131 215; 
 133 421; 134 53; 135 32; 143 57; 144 8; 
 145 73; 150 28; 151 8; 155 4; 157 4; 
 159 211; 160 28; 161 32; 163 348; 164 53; 
 165 28; 171 24; 173 20; 174 4; 175 32; 
 176 4; 177 12; 179 20; 187 502; 188 65; 
 189 482; 190 89; 191 235; 192 40; 193 16; 
 201 8; 202 4; 203 4; 204 20; 205 162; 
 207 466; 208 73; 209 36; 210 4; 217 190; 
 218 32; 219 16; 233 1000; 234 190; 235 105; 
 236 12; 249 409; 250 77; 251 36; 252 4; 
 260 4; 261 61; 262 8; 263 4; 277 340; 
 278 69; 279 28; 280 4; 

Name: M000016_A140001-101-xxx_NA_370274,69_PRED_MDN35_FAME_Threonine (3TMS)
Synon: MST N: Threonine (3TMS)
Synon: RI: 370274,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A140001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A140001-101-xxx_
Synon: MST SEL MASS: 219|291|218|117|320
Synon: METB: M000016_DL-_correct
Synon: METB N: (2S)-threonine
Synon: METB N: (2S,3R)-2-amino-3-hydroxybutanoic acid
Synon: METB N: (2S,3R)-2-Amino-3-hydroxybutyric acid
Synon: METB N: 2-Amino-3-hydroxybutyric acid
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, [R-(R*,S*)]-
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, allo-, DL-
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, L-
Synon: METB N: DL-allo-Threonine
Synon: METB N: L-alpha-amino-beta-hydroxybutyric acid
Synon: METB N: L-Threonin
Synon: METB N: L-threonine
Synon: METB N: L-Threonine
Synon: METB N: T
Synon: METB N: Thr
Synon: METB N: Threonine
Synon: METB N: THREONINE
Synon: METB N: Threonine, allo-
Synon: METB N: Threonine, allo-, DL-
Synon: METB N: Threonine, L-
Synon: METB CAS: 144-98-9
Synon: METB KEGG: C00188
Synon: METB MAPMAN: threonine
Synon: METB InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
Synon: METB InChIKey: AYFVYJQAPQTCCC-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000016_L-_preferred
Synon: METB N: (2S)-threonine
Synon: METB N: (2S,3R)-2-amino-3-hydroxybutanoic acid
Synon: METB N: (2S,3R)-2-Amino-3-hydroxybutyric acid
Synon: METB N: 2-Amino-3-hydroxybutyric acid
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, [R-(R*,S*)]-
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, allo-, DL-
Synon: METB N: Butanoic acid, 2-amino-3-hydroxy-, L-
Synon: METB N: DL-allo-Threonine
Synon: METB N: L-alpha-amino-beta-hydroxybutyric acid
Synon: METB N: L-Threonin
Synon: METB N: L-threonine
Synon: METB N: L-Threonine
Synon: METB N: T
Synon: METB N: Thr
Synon: METB N: Threonine
Synon: METB N: THREONINE
Synon: METB N: Threonine, allo-
Synon: METB N: Threonine, allo-, DL-
Synon: METB N: Threonine, L-
Synon: METB CAS: 72-19-5
Synon: METB KEGG: C00188
Synon: METB MAPMAN: threonine
Synon: METB InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
Synon: METB InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e449a211-33fc-45f4-b4f4-03cde1d4f4bf.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H33NO3Si3
MW: 335,663
CAS#: 7537-02-2
Comment: consensus spectrum of 26 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 380
Num Peaks: 71
 70 23; 71 20; 72 87; 76 30; 77 33; 
 84 42; 85 27; 86 85; 87 63; 88 14; 
 89 21; 98 20; 99 19; 100 341; 101 618; 
 102 108; 103 69; 112 15; 114 85; 115 72; 
 116 30; 117 1000; 118 111; 119 67; 128 236; 
 129 250; 130 140; 131 156; 132 153; 133 180; 
 134 39; 135 23; 144 24; 146 25; 150 9; 
 156 10; 158 24; 159 39; 160 36; 161 12; 
 163 16; 172 20; 174 26; 176 11; 177 16; 
 186 24; 188 15; 190 12; 191 33; 202 97; 
 203 113; 204 39; 205 14; 216 13; 218 942; 
 219 881; 220 205; 221 90; 222 16; 230 26; 
 231 13; 232 8; 248 9; 276 7; 291 293; 
 292 199; 293 73; 294 24; 320 52; 321 17; 
 322 8; 

Name: M000589_A140002-101-xxx_NA_454636,47_TRUE_MDN35_FAME_Mevalonic acid-1,5-lactone (1TMS)
Synon: MST N: Mevalonic acid-1,5-lactone (1TMS)
Synon: RI: 454636,47
Synon: RI MDN35 FAME: TRUE
Synon: MST: A140002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A140002-101-xxx_
Synon: MST SEL MASS: 145|143|115|187|101
Synon: METB: M000589_NA_preferred
Synon: METB N: Mevalonic acid-1,5-lactone
Synon: METB N: Pyran-2-one, tetrahydro-4-hydroxy-4-methyl-, 2H-
Synon: METB CAS: 503-48-0
Synon: METB InChI: InChI=1S/2C6H10O3/c2*1-6(8)2-3-9-5(7)4-6/h2*8H,2-4H2,1H3
Synon: METB InChIKey: DXZHUEXCGVHPAA-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hydroxy, lactone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fb3206b3-6931-49cd-b2bd-d803051bd192.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H18O3Si
MW: 202,323
CAS#: 102146-02-1
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 381
Num Peaks: 126
 70 13; 71 36; 72 66; 76 122; 77 113; 
 78 9; 79 21; 80 2; 81 3; 82 44; 
 83 7; 84 20; 85 60; 86 9; 87 15; 
 88 9; 89 9; 90 5; 91 8; 92 2; 
 93 4; 94 4; 95 8; 96 2; 97 7; 
 98 5; 99 50; 100 8; 101 264; 102 28; 
 103 70; 104 6; 105 4; 106 5; 109 5; 
 111 11; 112 18; 113 64; 114 13; 115 1000; 
 116 111; 117 102; 118 7; 119 9; 125 3; 
 126 2; 127 15; 128 5; 129 33; 130 46; 
 131 5; 132 6; 133 5; 134 1; 141 3; 
 142 4; 143 373; 144 50; 145 955; 146 113; 
 152 0; 154 0; 156 3; 157 69; 158 12; 
 159 63; 160 9; 161 4; 168 5; 169 1; 
 171 4; 172 1; 174 6; 175 1; 177 3; 
 180 1; 186 1; 187 123; 188 15; 189 4; 
 190 2; 201 3; 214 1; 216 0; 230 3; 
 246 0; 257 2; 259 3; 290 1; 296 1; 
 302 1; 307 1; 308 3; 309 4; 320 4; 
 321 4; 322 2; 323 2; 326 4; 337 3; 
 349 3; 350 1; 352 1; 373 3; 378 3; 
 379 2; 388 1; 398 4; 410 1; 421 4; 
 423 0; 454 2; 468 1; 476 4; 498 4; 
 499 3; 512 3; 526 4; 527 3; 528 4; 
 552 2; 563 2; 574 2; 575 4; 597 5; 
 599 5; 

Name: M000000_A140003-101-xxx_NA_389741,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 389741,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A140003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A140003-101-xxx_
Synon: MST SEL MASS: 117|234|306|335|245
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c9e19ff4-22bc-486a-ae85-d15a84be75f3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 382
Num Peaks: 38
 71 83; 72 83; 85 102; 99 31; 101 58; 
 115 34; 116 153; 117 1000; 118 71; 119 41; 
 129 42; 131 64; 133 82; 134 26; 143 237; 
 144 38; 145 49; 150 38; 163 14; 175 28; 
 176 18; 189 26; 203 42; 217 24; 219 69; 
 221 21; 233 86; 234 101; 235 25; 236 22; 
 245 31; 291 19; 306 159; 307 47; 308 24; 
 309 17; 335 18; 389 15; 

Name: M000595_A140005-101-xxx_NA_390862,84_PRED_MDN35_FAME_Threonic acid-1,4-lactone (2TMS)
Synon: MST N: Threonic acid-1,4-lactone (2TMS)
Synon: RI: 390862,84
Synon: RI MDN35 FAME: PRED
Synon: MST: A140005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A140005-101-xxx_
Synon: MST SEL MASS: 247|147|262|217|101
Synon: METB: M000595_DL-_correct
Synon: METB N: Furan-2-one, 3,4-dihydroxy, tetrahydro-, trans-
Synon: METB N: Threonic acid-1,4-lactone
Synon: METB MAPMAN: threonic acid-1,4-lactone
Synon: METB InChI: InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2
Synon: METB InChIKey: SGMJBNSHAZVGMC-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hydroxy, lactone)
Synon: METB: M000595_D-_preferred
Synon: METB N: Furan-2-one, 3,4-dihydroxy, tetrahydro-, trans-
Synon: METB N: Threonic acid-1,4-lactone
Synon: METB MAPMAN: threonic acid-1,4-lactone
Synon: METB InChI: InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3+/m1/s1
Synon: METB InChIKey: SGMJBNSHAZVGMC-GBXIJSLDSA-N
Synon: METB CLASS: Acid (Hydroxy, lactone)
Synon: METB: M000595_L-_rare
Synon: METB N: Furan-2-one, 3,4-dihydroxy, tetrahydro-, trans-
Synon: METB N: Threonic acid-1,4-lactone
Synon: METB MAPMAN: threonic acid-1,4-lactone
Synon: METB InChI: InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3+/m0/s1
Synon: METB InChIKey: SGMJBNSHAZVGMC-STHAYSLISA-N
Synon: METB CLASS: Acid (Hydroxy, lactone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6bab0d9b-7ba4-4e29-b05e-25893805aabc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H22O4Si2
MW: 262,451
CAS#: 55220-79-6
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 383
Num Peaks: 51
 71 79; 72 75; 76 75; 77 54; 80 23; 
 83 81; 85 84; 87 385; 88 69; 89 71; 
 99 88; 101 1000; 102 505; 103 663; 104 69; 
 105 37; 113 68; 115 75; 116 673; 117 435; 
 118 62; 119 45; 129 234; 130 242; 131 443; 
 132 143; 133 303; 134 33; 135 25; 143 117; 
 150 27; 157 41; 163 19; 177 31; 189 184; 
 190 25; 191 96; 203 50; 204 63; 217 306; 
 218 67; 219 161; 221 46; 233 131; 234 80; 
 247 673; 248 124; 249 49; 262 150; 263 37; 
 306 88; 

Name: M000000_A140006-101-xxx_NA_387069,59_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 387069,59
Synon: RI MDN35 FAME: PRED
Synon: MST: A140006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A140006-101-xxx_
Synon: MST SEL MASS: 236|266|211|181|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a0ef4b9e-4686-4bd1-a1d8-495dbfd5ba80.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 384
Num Peaks: 118
 70 23; 71 21; 76 9; 77 74; 78 5; 
 79 21; 84 104; 85 11; 86 7; 87 12; 
 89 27; 90 12; 91 39; 92 6; 93 8; 
 94 3; 95 4; 97 15; 98 17; 99 4; 
 101 7; 103 71; 104 15; 105 41; 106 12; 
 107 47; 108 6; 109 26; 110 41; 113 6; 
 114 27; 115 85; 116 26; 117 82; 118 12; 
 119 41; 121 48; 122 7; 123 29; 124 2; 
 128 5; 131 50; 133 265; 134 36; 135 173; 
 136 23; 137 140; 138 13; 139 9; 142 5; 
 144 20; 145 7; 150 5; 151 23; 152 4; 
 153 9; 155 2; 158 59; 159 10; 160 5; 
 161 1; 162 4; 163 8; 165 17; 167 18; 
 168 2; 169 3; 172 6; 173 2; 176 3; 
 177 6; 178 3; 179 12; 181 71; 182 9; 
 183 12; 188 3; 191 3; 193 7; 195 75; 
 196 11; 197 18; 198 3; 206 5; 209 57; 
 210 43; 211 117; 212 20; 213 10; 220 10; 
 221 4; 222 6; 223 4; 225 29; 226 8; 
 227 14; 228 3; 234 8; 236 1000; 237 198; 
 238 91; 239 11; 240 63; 241 90; 242 19; 
 243 8; 250 37; 251 7; 252 3; 266 632; 
 267 113; 268 53; 269 7; 280 2; 281 22; 
 282 5; 283 3; 299 3; 

Name: M000411_A140010-101-xxx_NA_403802,34_TRUE_MDN35_FAME_Fumaric acid, 2-methyl- (2TMS)
Synon: MST N: Fumaric acid, 2-methyl- (2TMS)
Synon: RI: 403802,34
Synon: RI MDN35 FAME: TRUE
Synon: MST: A140010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A140010-101-xxx_
Synon: MST SEL MASS: 259|184|122|157|231
Synon: METB: M000411_E-_preferred
Synon: METB N: Fumaric acid, 2-methyl-
Synon: METB N: Mesaconic acid
Synon: METB N: Methylfumaric acid
Synon: METB CAS: 498-24-8
Synon: METB KEGG: C01732
Synon: METB InChI: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
Synon: METB InChIKey: HNEGQIOMVPPMNR-NSCUHMNNSA-N
Synon: METB CLASS: Acid (Dicarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2766c8bd-f920-46e9-a2b3-fdf632398384.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H22O4Si2
MW: 274,461
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 385
Num Peaks: 106
 70 11; 71 19; 76 36; 77 24; 79 12; 
 81 11; 83 76; 84 12; 85 18; 86 3; 
 87 9; 89 12; 90 2; 91 1; 93 2; 
 94 3; 95 18; 97 229; 98 67; 99 52; 
 100 9; 101 9; 103 15; 104 3; 105 8; 
 106 1; 107 1; 108 1; 109 2; 110 2; 
 112 70; 113 26; 115 25; 117 46; 118 6; 
 119 12; 120 2; 122 112; 123 12; 125 12; 
 127 25; 128 4; 129 5; 131 31; 133 133; 
 134 17; 135 13; 136 2; 141 108; 142 22; 
 143 13; 144 2; 145 4; 150 20; 151 9; 
 152 1; 153 1; 156 50; 157 79; 158 11; 
 159 7; 160 1; 161 1; 163 14; 164 2; 
 165 1; 169 55; 170 10; 171 20; 172 3; 
 173 5; 175 1; 176 1; 177 1; 184 1000; 
 185 161; 186 52; 187 8; 188 1; 199 11; 
 200 2; 201 2; 202 1; 213 3; 215 16; 
 216 3; 217 2; 229 9; 231 48; 232 9; 
 233 4; 234 1; 239 1; 243 1; 244 1; 
 245 1; 254 1; 256 2; 259 688; 260 145; 
 261 66; 262 10; 263 2; 274 9; 275 2; 
 276 1; 

Name: M000534_A140011-101-xxx_NA_402980,56_PRED_MDN35_FAME_Tetradecane, n-
Synon: MST N: Tetradecane, n-
Synon: RI: 402980,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A140011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A140011-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|198
Synon: METB: M000534_n-_preferred
Synon: METB N: CH3-[CH2]12-CH3
Synon: METB N: n-tetradecane
Synon: METB N: n-Tetradecane
Synon: METB N: tetradecane
Synon: METB N: Tetradecane
Synon: METB N: Tetradecane, n-
Synon: METB N: Tetradekan
Synon: METB CAS: 629-59-4
Synon: METB InChI: InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3
Synon: METB InChIKey: BGHCVCJVXZWKCC-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/67a6511a-fc52-4b8e-aced-d1937b4d70eb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H30
MW: 198,389
CAS#: 629-59-4
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 386
Num Peaks: 35
 70 208; 71 1000; 72 53; 77 3; 79 5; 
 81 5; 82 30; 83 78; 84 105; 85 543; 
 86 33; 96 10; 97 45; 98 78; 99 141; 
 100 8; 110 2; 111 13; 112 55; 113 63; 
 114 5; 124 2; 125 3; 126 33; 127 40; 
 128 2; 140 20; 141 28; 142 2; 154 7; 
 155 15; 168 2; 169 7; 198 28; 199 3; 

Name: M000915_A140012-101-xxx_NA_405980,31_TRUE_MDN35_FAME_Hydroquinone (2TMS)
Synon: MST N: Hydroquinone (2TMS)
Synon: RI: 405980,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A140012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A140012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000915_NA_correct
Synon: METB N: 1,4-Benzenediol
Synon: METB N: 1,4-Dihydroxybenzene
Synon: METB N: 4-Hydroxyphenol
Synon: METB N: benzene-1,4-diol
Synon: METB N: Eldoquin
Synon: METB N: hydroquinone
Synon: METB N: Hydroquinone
Synon: METB N: p-Benzenediol
Synon: METB N: p-hydroxyphenol
Synon: METB N: Quinol
Synon: METB KEGG: C00530
Synon: METB InChI: InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
Synon: METB InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8b23fe21-6359-4da2-b666-164e66f4c21d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H22O2Si2
MW: 254,473
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 387
Num Peaks: 196
 70 12; 71 16; 72 17; 76 34; 77 51; 
 78 21; 79 38; 80 6; 81 17; 82 23; 
 83 59; 84 14; 85 26; 86 2; 87 8; 
 88 3; 89 30; 90 17; 91 127; 92 20; 
 93 32; 94 6; 95 61; 96 16; 97 116; 
 98 49; 99 15; 100 1; 101 3; 102 4; 
 103 32; 104 36; 105 101; 106 13; 107 23; 
 108 6; 109 25; 110 26; 111 17; 112 294; 
 113 33; 114 1; 115 15; 116 3; 117 20; 
 118 3; 119 35; 120 11; 121 32; 122 9; 
 123 40; 124 6; 125 4; 126 1; 127 4; 
 128 1; 129 5; 130 1; 131 18; 132 4; 
 133 129; 134 20; 135 67; 136 12; 137 20; 
 138 23; 139 13; 140 2; 141 3; 142 1; 
 143 11; 144 2; 145 8; 146 2; 150 12; 
 151 29; 152 4; 153 3; 154 0; 155 3; 
 156 1; 157 6; 158 1; 159 2; 160 1; 
 161 9; 162 2; 163 28; 164 12; 165 19; 
 166 30; 167 19; 168 4; 169 3; 170 1; 
 171 3; 172 1; 173 1; 175 2; 176 1; 
 177 5; 178 2; 179 25; 180 7; 181 20; 
 182 6; 183 3; 184 1; 185 1; 186 0; 
 187 0; 188 0; 189 1; 190 0; 191 1; 
 192 1; 193 12; 194 4; 195 21; 196 7; 
 197 4; 198 1; 199 1; 200 0; 201 0; 
 202 0; 203 1; 204 0; 205 1; 206 1; 
 207 5; 208 2; 209 17; 210 8; 211 22; 
 212 8; 213 3; 214 1; 215 1; 216 0; 
 217 0; 218 0; 219 1; 220 0; 221 4; 
 222 3; 223 93; 224 34; 225 13; 226 3; 
 227 1; 228 1; 229 1; 230 2; 231 2; 
 232 2; 233 2; 234 2; 235 2; 236 1; 
 237 15; 238 11; 239 1000; 240 256; 241 112; 
 242 18; 243 4; 244 1; 245 2; 246 2; 
 247 2; 248 2; 249 2; 250 2; 251 1; 
 252 1; 253 5; 254 736; 255 186; 256 79; 
 257 14; 258 3; 259 0; 260 0; 261 0; 
 270 0; 271 0; 272 0; 273 0; 274 0; 
 275 0; 287 0; 289 0; 290 0; 303 0; 
 304 0; 

Name: M001115_A140013-101-xxx_NA_380770_TRUE_MDN35_FAME_Propaonic acid, 2-amino-3-ureido- (2TMS)
Synon: MST N: Propaonic acid, 2-amino-3-ureido- (2TMS)
Synon: RI: 380770
Synon: RI MDN35 FAME: TRUE
Synon: MST: A140013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A140013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001115_NA_correct
Synon: METB N: Propanoic acid, 2-amino-3-ureido-
Synon: METB KEGG: C08264
Synon: METB InChI: InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)
Synon: METB InChIKey: GZYFIMLSHBLMKF-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4a618c7a-0dec-411e-a7ba-29295af1e126.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H25N3O3Si2
MW: 291,495
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 388
Num Peaks: 124
 72 46; 76 13; 77 9; 78 1; 80 1; 
 86 64; 87 23; 88 24; 90 3; 92 1; 
 97 1; 99 26; 100 62; 101 220; 102 1000; 
 103 134; 104 49; 105 9; 106 1; 114 20; 
 115 28; 116 10; 117 12; 120 3; 122 1; 
 124 4; 125 2; 127 2; 128 5; 129 79; 
 130 23; 131 26; 132 43; 133 32; 134 8; 
 136 0; 145 5; 150 1; 152 1; 156 1; 
 157 2; 158 4; 159 9; 160 8; 161 2; 
 162 1; 165 1; 169 0; 173 2; 176 16; 
 177 4; 179 1; 186 1; 187 15; 191 3; 
 192 1; 194 1; 196 2; 199 2; 203 27; 
 204 43; 205 14; 206 5; 209 1; 211 0; 
 213 0; 214 3; 216 8; 218 12; 219 10; 
 220 4; 222 1; 223 2; 225 0; 226 0; 
 229 3; 231 0; 232 0; 233 3; 235 0; 
 243 1; 248 15; 250 2; 253 1; 261 1; 
 263 1; 266 1; 275 1; 277 2; 278 4; 
 280 0; 283 4; 289 1; 291 83; 292 24; 
 295 2; 296 0; 298 1; 300 2; 303 0; 
 305 1; 309 0; 311 1; 312 1; 314 0; 
 315 1; 319 1; 322 0; 328 0; 332 0; 
 340 1; 346 0; 354 3; 366 1; 383 2; 
 394 0; 403 0; 423 3; 437 0; 464 1; 
 476 1; 549 3; 573 2; 581 0; 

Name: M000916_A140014-101-xxx_NA_410993,75_PRED_MDN35_FAME_Cinnamaldehyde, trans- (1MEOX) MP
Synon: MST N: Cinnamaldehyde, trans- (1MEOX) MP
Synon: RI: 410993,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A140014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A140014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000916_NA_correct
Synon: METB N: (3E)-3-phenylprop-2-enal
Synon: METB N: (E)-3-Phenyl-propenal
Synon: METB N: (E)-phenylvinyl aldehyde
Synon: METB N: 3-phenylacrylaldehyde
Synon: METB N: 3-phenylprop-2-enal
Synon: METB N: cinnamaldehyde
Synon: METB N: Cinnamaldehyde, trans-
Synon: METB N: trans- Zimtaldehyd
Synon: METB N: trans-Cinnamaldehyde
Synon: METB CAS: 14371-10-9
Synon: METB KEGG: C00903
Synon: METB InChI: InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
Synon: METB InChIKey: KJPRLNWUNMBNBZ-QPJJXVBHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1d7fa6d6-6df5-480d-9a27-78b5e646ee61.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H11NO
MW: 161,201
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 389
Num Peaks: 23
 76 190; 77 884; 78 70; 88 2; 89 75; 
 91 88; 101 5; 102 323; 103 440; 104 9; 
 115 217; 128 121; 129 376; 130 1000; 131 52; 
 139 1; 160 402; 161 149; 163 1; 284 2; 
 415 1; 463 7; 585 1; 

Name: M000917_A140015-101-xxx_NA_409959,03_PRED_MDN35_FAME_Perillyl alcohol (1TMS)
Synon: MST N: Perillyl alcohol (1TMS)
Synon: RI: 409959,03
Synon: RI MDN35 FAME: PRED
Synon: MST: A140015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A140015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000917_NA_correct
Synon: METB N: [4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol
Synon: METB N: 1-Hydroxymethyl-4-isopropenyl-1-cyclohexene
Synon: METB N: 4-(1-Methylethenyl)-1-cyclohexene-1-methanol
Synon: METB N: 4-Isopropenyl-1-cyclohexene carbinol
Synon: METB N: 4-Isopropenylcyclohex-1-en-1-ylmethanol
Synon: METB N: Isocarveol
Synon: METB N: Perilla alcohol
Synon: METB N: Perillol
Synon: METB N: perillyl alcohol
Synon: METB N: Perillyl alcohol
Synon: METB N: p-Mentha-1,8-dien-7-ol
Synon: METB KEGG: C02452
Synon: METB InChI: InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3
Synon: METB InChIKey: NDTYTMIUWGWIMO-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/65c82a16-d5a3-4e6e-912d-d774e8e35c7d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H24OSi
MW: 224,415
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 390
Num Peaks: 35
 76 131; 77 512; 78 147; 79 398; 80 80; 
 81 12; 83 17; 85 9; 91 1000; 92 427; 
 93 552; 94 34; 99 12; 101 9; 103 232; 
 104 2; 105 346; 106 280; 107 24; 111 2; 
 117 20; 119 486; 120 17; 121 57; 133 21; 
 134 226; 135 9; 141 64; 142 5; 143 29; 
 155 283; 156 8; 181 346; 182 15; 209 5; 

Name: M000918_A140016-101-xxx_NA_401807_TRUE_MDN35_FAME_Tartronic acid (3TMS)
Synon: MST N: Tartronic acid (3TMS)
Synon: RI: 401807
Synon: RI MDN35 FAME: TRUE
Synon: MST: A140016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A140016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000918_NA_correct
Synon: METB N: 2-Hydroxymalonic acid
Synon: METB N: 2-hydroxypropanedioic acid
Synon: METB N: 2-Tartronic acid
Synon: METB N: hydroxymalonic acid
Synon: METB N: hydroxypropanedioic acid
Synon: METB N: Tartronic acid
Synon: METB KEGG: C02287
Synon: METB InChI: InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)
Synon: METB InChIKey: ROBFUDYVXSDBQM-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a863866c-1330-4f91-bb25-65fcdcff4ef6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H28O5Si3
MW: 336,604
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 391
Num Peaks: 252
 70 14; 71 17; 72 52; 76 16; 77 24; 
 80 3; 81 2; 82 1; 83 4; 84 3; 
 85 9; 86 3; 87 17; 88 4; 89 10; 
 90 2; 91 2; 92 1; 93 7; 94 1; 
 95 3; 96 2; 97 1; 98 1; 99 20; 
 100 3; 101 15; 102 1000; 103 123; 104 43; 
 105 18; 106 3; 107 2; 108 1; 109 1; 
 110 1; 111 1; 112 0; 113 6; 114 1; 
 115 38; 116 7; 117 41; 118 6; 119 35; 
 120 5; 121 4; 122 1; 123 1; 124 1; 
 125 1; 126 1; 127 1; 128 0; 129 9; 
 130 228; 131 138; 132 30; 133 412; 134 49; 
 135 30; 136 3; 137 1; 138 1; 139 1; 
 140 1; 141 1; 142 0; 143 5; 144 1; 
 145 7; 146 3; 150 14; 151 4; 152 1; 
 153 1; 154 1; 155 1; 156 0; 157 2; 
 158 1; 159 4; 160 1; 161 25; 162 4; 
 163 11; 164 2; 165 1; 166 1; 167 1; 
 168 1; 169 0; 170 1; 171 1; 172 0; 
 173 8; 174 1; 175 5; 176 1; 177 31; 
 178 6; 179 3; 180 1; 181 0; 182 0; 
 184 0; 185 1; 186 0; 187 1; 188 1; 
 189 9; 190 12; 191 17; 192 4; 193 3; 
 194 1; 195 1; 196 0; 197 0; 198 0; 
 199 0; 200 0; 201 1; 202 0; 203 1; 
 204 9; 205 30; 206 6; 207 19; 208 4; 
 209 2; 210 1; 211 1; 212 0; 213 1; 
 214 0; 215 1; 216 0; 217 2; 218 1; 
 219 13; 220 3; 221 227; 222 51; 223 28; 
 224 5; 225 2; 226 1; 227 1; 228 1; 
 229 1; 230 1; 231 1; 232 1; 233 7; 
 234 2; 235 1; 236 0; 237 1; 238 1; 
 239 1; 240 0; 241 0; 242 1; 243 0; 
 244 0; 245 0; 246 0; 247 0; 248 0; 
 249 1; 250 1; 251 0; 252 0; 253 0; 
 254 0; 255 0; 256 0; 257 0; 258 0; 
 259 0; 260 0; 261 0; 262 0; 263 1; 
 264 0; 265 8; 266 3; 267 2; 268 1; 
 269 0; 270 0; 271 0; 272 0; 273 0; 
 274 0; 275 0; 276 0; 277 0; 278 0; 
 279 1; 280 0; 281 1; 282 0; 283 0; 
 285 0; 286 0; 287 0; 290 0; 291 1; 
 292 185; 293 230; 294 82; 295 33; 296 7; 
 297 2; 298 1; 299 1; 300 0; 301 0; 
 302 0; 303 0; 304 0; 305 3; 306 1; 
 307 1; 308 1; 309 1; 310 1; 311 1; 
 312 1; 313 1; 314 1; 315 0; 316 0; 
 317 0; 320 1; 321 61; 322 17; 323 9; 
 324 2; 325 1; 326 0; 329 0; 330 0; 
 331 0; 345 0; 409 0; 457 0; 481 0; 
 483 0; 505 0; 

Name: M001226_A140017-101-xxx_NA_408998,91_PRED_MDN35_FAME_Hydantoin, 5-methyl- (2TMS)
Synon: MST N: Hydantoin, 5-methyl- (2TMS)
Synon: RI: 408998,91
Synon: RI MDN35 FAME: PRED
Synon: MST: A140017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A140017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001226__correct
Synon: METB N: 5-Methylhydantoin
Synon: METB N: Hydantoin, 5-methyl-
Synon: METB InChI: InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)
Synon: METB InChIKey: VMAQYKGITHDWKL-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e4913027-a5e1-4eb4-b22e-56aeb844187a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H22N2O2Si2
MW: 258,465
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 392
Num Peaks: 190
 70 146; 71 63; 72 168; 76 5; 77 5; 
 78 2; 79 7; 80 6; 81 15; 82 7; 
 83 6; 84 24; 85 46; 86 69; 87 9; 
 88 3; 89 5; 90 0; 91 1; 92 6; 
 93 4; 94 2; 95 4; 96 1; 97 2; 
 98 9; 99 40; 100 1000; 101 106; 102 42; 
 103 16; 104 1; 105 2; 106 1; 107 0; 
 108 0; 109 0; 110 9; 111 8; 112 7; 
 113 13; 114 62; 115 103; 116 15; 117 165; 
 118 17; 119 7; 120 1; 121 0; 122 1; 
 124 3; 125 1; 126 3; 127 15; 128 40; 
 129 7; 130 6; 131 26; 132 6; 133 16; 
 134 3; 135 1; 136 0; 137 0; 138 4; 
 139 1; 140 11; 141 7; 142 7; 143 5; 
 144 26; 145 4; 146 2; 150 2; 151 0; 
 152 1; 153 7; 154 6; 155 3; 156 1; 
 157 6; 158 13; 159 3; 160 2; 161 1; 
 162 0; 163 2; 166 1; 167 0; 168 3; 
 169 13; 170 4; 171 7; 172 9; 173 6; 
 174 29; 175 6; 176 2; 177 0; 178 0; 
 179 0; 180 0; 181 0; 182 1; 183 0; 
 184 1; 185 1; 186 1; 187 0; 188 8; 
 189 2; 190 4; 191 17; 192 0; 193 0; 
 194 0; 195 0; 196 0; 197 2; 198 6; 
 199 24; 200 4; 201 2; 202 1; 203 0; 
 204 0; 205 0; 206 0; 207 0; 208 0; 
 209 0; 210 7; 211 0; 212 2; 213 2; 
 214 1; 215 1; 216 1; 217 0; 218 0; 
 219 0; 220 0; 221 0; 222 0; 223 0; 
 224 0; 225 0; 226 4; 227 1; 228 1; 
 229 0; 230 0; 231 0; 232 2; 233 0; 
 235 0; 238 0; 240 0; 241 4; 242 8; 
 243 324; 244 68; 245 30; 246 4; 247 1; 
 248 0; 249 0; 250 0; 251 0; 252 0; 
 253 0; 254 0; 255 0; 256 0; 257 6; 
 258 57; 259 13; 260 6; 261 1; 262 0; 
 263 0; 273 0; 274 0; 275 0; 287 0; 
 314 0; 334 0; 379 0; 474 0; 584 0; 

Name: M000000_A140018-101-xxx_NA_410406,25_PRED_MDN35_FAME_D140626
Synon: MST N: D140626
Synon: RI: 410406,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A140018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A140018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6d51580a-d60a-41ea-97d9-9466692782c4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 393
Num Peaks: 82
 70 14; 71 34; 72 56; 76 55; 77 59; 
 78 4; 79 11; 81 9; 83 6; 85 30; 
 86 7; 87 36; 88 7; 89 37; 91 4; 
 94 4; 97 28; 98 3; 99 27; 100 8; 
 101 1000; 102 96; 103 168; 104 14; 105 16; 
 108 9; 109 2; 111 9; 113 19; 114 4; 
 115 92; 116 754; 117 167; 118 36; 119 16; 
 123 2; 127 14; 129 39; 130 18; 131 69; 
 132 7; 133 191; 134 21; 135 10; 141 7; 
 142 4; 143 101; 144 14; 145 455; 146 44; 
 150 10; 151 6; 157 2; 163 26; 164 4; 
 171 12; 173 3; 175 6; 177 82; 178 11; 
 179 4; 189 204; 190 31; 191 18; 192 2; 
 205 5; 217 92; 218 45; 219 15; 231 14; 
 232 5; 233 136; 234 30; 235 10; 236 2; 
 261 108; 262 18; 263 7; 276 34; 277 7; 
 278 4; 521 2; 

Name: M000891_A140019-101-xxx_NA_407453,72_PRED_MDN35_FAME_Malonic acid, methyl- (3TMS)
Synon: MST N: Malonic acid, methyl- (3TMS)
Synon: RI: 407453,72
Synon: RI MDN35 FAME: PRED
Synon: MST: A140019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A140019-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000891_NA_correct
Synon: METB N: 2-methylmalonic acid
Synon: METB N: alpha-methylmalonic acid
Synon: METB N: Malonic acid, methyl-
Synon: METB N: methylmalonic acid
Synon: METB N: Methylmalonic acid
Synon: METB N: methylpropanedioic acid
Synon: METB CAS: 516-05-2
Synon: METB KEGG: C02170
Synon: METB InChI: InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
Synon: METB InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b348eba6-ee8e-4243-b194-e616c70b61ea.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H30O4Si3
MW: 334,632
CAS#: 40333-08-2
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 394
Num Peaks: 286
 70 12; 71 9; 72 46; 76 9; 77 15; 
 78 2; 79 2; 80 0; 81 3; 82 1; 
 83 1000; 84 54; 85 18; 86 5; 87 13; 
 88 2; 89 4; 90 0; 92 1; 93 2; 
 94 1; 95 1; 96 1; 97 2; 99 13; 
 101 6; 102 5; 103 15; 104 2; 105 7; 
 106 0; 107 1; 108 0; 109 1; 110 0; 
 111 1; 112 1; 113 80; 114 8; 115 16; 
 116 3; 117 17; 118 3; 119 13; 120 2; 
 121 1; 127 6; 128 3; 129 11; 130 2; 
 131 53; 132 9; 133 81; 134 11; 135 7; 
 136 1; 137 1; 138 0; 139 0; 140 0; 
 142 0; 143 4; 144 1; 145 2; 146 1; 
 150 5; 151 2; 153 0; 155 0; 157 77; 
 158 10; 159 7; 160 1; 161 1; 162 1; 
 163 1; 164 0; 165 0; 169 0; 170 1; 
 171 11; 172 5; 173 3; 174 1; 175 1; 
 176 0; 177 0; 181 0; 182 0; 185 1; 
 186 1; 187 13; 188 3; 189 2; 190 0; 
 191 2; 192 1; 193 1; 194 0; 199 0; 
 200 0; 201 1; 202 0; 203 1; 204 0; 
 205 3; 206 1; 207 5; 208 1; 210 0; 
 211 0; 213 0; 214 0; 215 1; 216 1; 
 217 19; 218 5; 219 2; 220 0; 221 5; 
 222 1; 223 1; 227 0; 229 1; 230 1; 
 231 32; 232 6; 233 3; 234 0; 235 0; 
 237 0; 238 0; 239 0; 243 0; 244 0; 
 245 9; 246 3; 247 2; 248 0; 249 0; 
 250 0; 251 0; 253 0; 255 0; 261 0; 
 262 0; 263 0; 264 0; 265 0; 267 0; 
 273 0; 274 0; 275 0; 276 0; 282 0; 
 284 0; 285 0; 286 0; 289 0; 290 0; 
 300 0; 306 0; 307 0; 308 0; 312 0; 
 314 0; 315 0; 317 0; 318 3; 319 121; 
 320 39; 321 20; 322 5; 323 1; 324 0; 
 325 0; 326 0; 327 0; 332 0; 334 5; 
 335 2; 336 1; 337 1; 338 0; 339 0; 
 341 0; 343 0; 346 0; 350 0; 351 0; 
 355 0; 357 0; 358 0; 359 0; 366 0; 
 368 0; 369 0; 371 0; 374 0; 375 0; 
 381 0; 384 0; 386 0; 387 0; 389 0; 
 391 0; 392 0; 399 0; 401 0; 402 0; 
 404 0; 407 0; 414 0; 416 0; 418 0; 
 421 0; 422 0; 425 0; 436 0; 438 0; 
 439 0; 441 0; 442 0; 444 0; 448 0; 
 451 0; 459 0; 460 0; 464 0; 471 0; 
 473 0; 474 0; 476 0; 477 0; 478 0; 
 479 0; 485 0; 486 0; 488 0; 491 0; 
 494 0; 496 0; 497 0; 499 0; 505 0; 
 510 0; 513 0; 514 0; 515 0; 518 0; 
 522 0; 523 0; 524 0; 525 0; 529 0; 
 533 0; 535 0; 536 0; 537 0; 540 0; 
 543 0; 548 0; 554 0; 557 0; 560 0; 
 562 0; 563 0; 567 0; 570 0; 571 0; 
 573 0; 574 0; 575 0; 576 0; 578 0; 
 581 0; 582 0; 583 0; 587 0; 588 0; 
 590 0; 594 0; 595 0; 596 0; 598 0; 
 600 0; 

Name: M000000_A140020-101-xxx_NA_436113,16_TRUE_MDN35_FAME_NA140020 (classified unknown)
Synon: MST N: NA140020 (classified unknown)
Synon: RI: 436113,16
Synon: RI MDN35 FAME: TRUE
Synon: MST: A140020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A140020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1d3992fa-c4c4-46c3-bd05-53dd0ff96092.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 395
Num Peaks: 236
 70 44; 71 27; 72 66; 76 14; 77 7; 
 78 2; 79 1; 80 1; 81 2; 82 2; 
 83 8; 84 18; 85 26; 86 1000; 87 106; 
 88 184; 89 20; 90 11; 91 2; 92 1; 
 93 4; 94 1; 95 1; 96 1; 97 2; 
 98 4; 99 17; 100 505; 101 154; 102 133; 
 103 24; 104 9; 105 4; 106 1; 107 0; 
 108 0; 109 0; 111 1; 112 2; 113 18; 
 114 25; 115 24; 116 77; 117 80; 118 27; 
 119 11; 120 2; 121 1; 122 1; 123 1; 
 124 0; 125 1; 126 1; 127 36; 128 9; 
 129 27; 130 118; 131 41; 132 24; 133 26; 
 134 5; 135 3; 136 0; 137 1; 138 1; 
 139 1; 140 1; 141 3; 142 3; 143 20; 
 144 29; 145 11; 146 32; 150 1; 151 0; 
 152 0; 153 0; 154 1; 156 1; 157 1; 
 158 27; 159 7; 160 90; 161 17; 162 8; 
 163 1; 164 0; 165 0; 167 0; 170 0; 
 171 1; 172 14; 173 5; 174 858; 175 172; 
 176 84; 177 11; 178 3; 179 1; 180 0; 
 181 0; 182 0; 184 0; 185 0; 186 1; 
 187 3; 188 8; 189 14; 190 4; 191 2; 
 192 0; 193 0; 194 0; 198 0; 199 1; 
 200 0; 201 40; 202 12; 203 6; 204 1; 
 205 0; 206 0; 207 0; 209 0; 210 0; 
 211 0; 212 0; 213 0; 214 0; 215 1; 
 216 2; 217 234; 218 48; 219 22; 220 3; 
 221 1; 225 0; 227 0; 229 0; 230 0; 
 232 1; 233 0; 234 0; 235 0; 241 0; 
 243 0; 245 0; 247 0; 249 0; 250 0; 
 259 0; 270 0; 273 0; 274 0; 275 0; 
 281 0; 282 0; 287 0; 288 0; 289 2; 
 290 0; 291 0; 295 0; 298 0; 305 0; 
 308 0; 310 0; 317 0; 321 0; 323 0; 
 324 0; 328 0; 333 0; 337 0; 342 0; 
 350 0; 353 0; 354 0; 355 0; 356 0; 
 357 0; 364 0; 366 0; 372 0; 376 0; 
 380 0; 385 0; 389 0; 390 0; 395 0; 
 399 0; 400 0; 401 0; 404 0; 405 0; 
 410 0; 417 0; 418 0; 419 0; 424 0; 
 427 0; 429 0; 431 0; 435 0; 444 0; 
 448 0; 457 0; 460 0; 468 0; 469 0; 
 471 0; 474 0; 475 0; 481 0; 482 0; 
 486 0; 487 0; 494 0; 499 0; 506 0; 
 515 0; 522 0; 530 0; 550 0; 551 0; 
 552 0; 553 0; 569 0; 578 0; 579 0; 
 581 0; 584 0; 586 0; 587 0; 592 0; 
 596 0; 

Name: M001234_A140022-101-xxx_NA_409631,06_PRED_MDN35_FAME_5-Hydroxymethylfurfural (1MEOX) (1TMS) MP
Synon: MST N: 5-Hydroxymethylfurfural (1MEOX) (1TMS) MP
Synon: RI: 409631,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A140022-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A140022-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001234__correct
Synon: METB N: 2-Hydroxymethyl-5-furfural
Synon: METB N: 5-(hydroxymethyl)-2-furaldehyde
Synon: METB N: 5-(Hydroxymethyl)-2-furancarbonal
Synon: METB N: 5-(Hydroxymethyl)-2-furancarboxaldehyde
Synon: METB N: 5-(Hydroxymethyl)-2-furfural
Synon: METB N: 5-(Hydroxymethyl)-2-furfuraldehyde
Synon: METB N: 5-(Hydroxymethyl)furan-2-aldehyde
Synon: METB N: 5-(hydroxymethyl)furan-2-carbaldehyde
Synon: METB N: 5-(Hydroxymethyl)furan-2-carbaldehyde
Synon: METB N: 5-(Hydroxymethyl)furfural
Synon: METB N: 5-(Hydroxymethyl)furfurole
Synon: METB N: 5-Hydroxymethyl-2-formylfuran
Synon: METB N: 5-Hydroxymethyl-2-furaldehyde
Synon: METB N: 5-Hydroxymethyl-2-furancarbaldehyde
Synon: METB N: 5-Hydroxymethyl-2-furancarboxaldehyde
Synon: METB N: 5-Hydroxymethyl-2-furfural
Synon: METB N: 5-Hydroxymethylfuraldehyde
Synon: METB N: 5-Hydroxymethylfuran-2-aldehyde
Synon: METB N: 5-hydroxymethylfurfural
Synon: METB N: 5-Hydroxymethylfurfuraldehyde
Synon: METB N: 5-Oxymethylfurfurole
Synon: METB N: HMF
Synon: METB N: Hydroxymethylfurfural
Synon: METB N: Hydroxymethylfurfuralaldehyde
Synon: METB N: Hydroxymethylfurfuraldehyde
Synon: METB N: Hydroxymethylfurfurole
Synon: METB KEGG: C11101
Synon: METB InChI: InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
Synon: METB InChIKey: NOEGNKMFWQHSLB-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1da4c056-b296-46f5-82df-56af7e7bbcf4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H17NO3Si
MW: 227,333
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 396
Num Peaks: 161
 70 9; 71 16; 72 14; 76 19; 77 24; 
 78 64; 79 95; 80 176; 81 38; 82 6; 
 83 65; 84 26; 85 26; 86 10; 87 4; 
 88 4; 89 363; 90 30; 91 23; 92 4; 
 93 12; 94 27; 95 40; 96 24; 97 16; 
 98 8; 99 15; 100 5; 101 9; 102 2; 
 103 7; 104 1; 105 10; 106 196; 107 100; 
 108 22; 109 20; 110 32; 111 155; 112 15; 
 113 7; 114 1; 115 2; 116 5; 117 1; 
 118 1; 119 2; 120 4; 121 3; 122 69; 
 123 102; 124 12; 125 21; 126 19; 127 6; 
 128 2; 129 5; 130 1; 131 1; 132 1; 
 133 7; 134 2; 135 2; 136 10; 137 6; 
 138 1000; 139 90; 140 26; 141 6; 142 6; 
 143 2; 144 0; 145 0; 146 0; 150 4; 
 151 7; 152 173; 153 58; 154 29; 155 6; 
 156 1; 157 8; 158 1; 159 1; 160 0; 
 161 0; 162 1; 163 0; 164 2; 165 1; 
 166 7; 167 12; 168 247; 169 125; 170 26; 
 171 5; 172 28; 173 3; 174 2; 175 0; 
 178 0; 179 1; 180 64; 181 23; 182 9; 
 183 2; 184 8; 185 4; 186 1; 187 0; 
 188 0; 189 0; 190 0; 191 0; 192 0; 
 193 0; 194 1; 195 2; 196 45; 197 9; 
 198 18; 199 4; 200 1; 203 0; 204 0; 
 205 0; 206 0; 207 0; 208 0; 209 0; 
 210 0; 211 0; 212 74; 213 10; 214 4; 
 215 0; 216 0; 217 0; 218 0; 220 0; 
 223 0; 226 19; 227 161; 228 25; 229 8; 
 230 1; 231 0; 243 0; 244 0; 311 0; 
 336 0; 352 0; 377 0; 420 0; 434 0; 
 445 0; 477 0; 510 0; 563 0; 570 0; 
 600 0; 

Name: M000000_A140023-101-xxx_NA_403457,12_PRED_MDN35_FAME_Oxomalonic-acid_1MeOX_2TMS
Synon: MST N: Oxomalonic-acid_1MeOX_2TMS
Synon: RI: 403457,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A140023-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A140023-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/efc573d8-92b6-4971-ae65-8ba328498ecb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 397
Num Peaks: 98
 70 80; 71 35; 76 31; 77 44; 78 44; 
 79 239; 80 13; 81 9; 82 9; 84 1000; 
 85 115; 86 62; 87 13; 88 4; 89 465; 
 90 49; 91 35; 92 9; 93 13; 94 4; 
 95 9; 96 4; 97 4; 98 18; 99 18; 
 100 22; 101 9; 102 4; 103 22; 104 9; 
 105 13; 106 9; 107 4; 108 4; 109 4; 
 110 4; 111 4; 112 4; 113 9; 115 13; 
 116 4; 117 115; 118 13; 119 13; 121 4; 
 126 4; 127 9; 128 44; 130 13; 131 75; 
 132 13; 133 88; 134 13; 135 9; 136 4; 
 137 9; 142 9; 143 4; 144 4; 146 9; 
 150 13; 151 4; 154 4; 156 4; 157 9; 
 158 13; 159 4; 160 4; 163 9; 166 4; 
 170 4; 172 491; 173 133; 174 75; 175 9; 
 176 4; 180 9; 190 4; 191 4; 193 9; 
 201 4; 204 292; 205 58; 206 27; 207 31; 
 208 4; 209 4; 216 22; 217 9; 221 18; 
 222 4; 260 9; 276 354; 277 93; 278 44; 
 279 4; 281 4; 305 4; 

Name: M000000_A140024-101-xxx_NA_402351,28_PRED_MDN35_FAME_Unknown#sst-cgl-020
Synon: MST N: Unknown#sst-cgl-020
Synon: RI: 402351,28
Synon: RI MDN35 FAME: PRED
Synon: MST: A140024-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A140024-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3e786b18-f780-47df-bf61-1f0af6d333cb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 398
Num Peaks: 12
 85 50; 98 55; 99 286; 100 82; 127 119; 
 132 60; 142 54; 143 288; 188 40; 242 1000; 
 243 165; 244 79; 

Name: M000024_A141001-101-xxx_NA_410213,62_TRUE_MDN35_FAME_Serine, O-acetyl- (2TMS)
Synon: MST N: Serine, O-acetyl- (2TMS)
Synon: RI: 410213,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A141001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A141001-101-xxx_
Synon: MST SEL MASS: 174|132|116|218|100
Synon: METB: M000024_D-_rare
Synon: METB N: L-Serine, acetate (ester)
Synon: METB N: O3-Acetyl-L-serine
Synon: METB N: O-acetyl-L-serine
Synon: METB N: Serine, O-acetyl-
Synon: METB KEGG: C00979
Synon: METB MAPMAN: O-Acetyl-serine
Synon: METB InChI: InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1
Synon: METB InChIKey: VZXPDPZARILFQX-SCSAIBSYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000024_L-_preferred
Synon: METB N: L-Serine, acetate (ester)
Synon: METB N: O3-Acetyl-L-serine
Synon: METB N: O-acetyl-L-serine
Synon: METB N: Serine, O-acetyl-
Synon: METB CAS: 5147-00-2
Synon: METB KEGG: C00979
Synon: METB MAPMAN: O-Acetyl-serine
Synon: METB InChI: InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
Synon: METB InChIKey: VZXPDPZARILFQX-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b4a42a07-e58c-4fb3-83e5-21fc5dc3330a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H25NO4Si2
MW: 291,492
CAS#: NA
Comment: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 399
Num Peaks: 68
 76 37; 77 44; 84 130; 86 31; 87 14; 
 88 32; 89 20; 90 4; 91 3; 96 2; 
 98 10; 99 9; 100 208; 101 34; 102 36; 
 103 36; 104 6; 105 5; 113 4; 114 55; 
 115 30; 116 535; 117 141; 118 31; 119 14; 
 128 6; 129 9; 130 27; 131 51; 132 569; 
 133 118; 134 31; 135 9; 142 15; 143 7; 
 144 63; 145 10; 146 10; 150 4; 156 10; 
 157 6; 158 39; 159 14; 160 8; 163 6; 
 172 26; 173 7; 174 1000; 175 129; 176 43; 
 186 20; 187 4; 188 44; 189 11; 190 6; 
 203 6; 204 2; 216 115; 217 25; 218 157; 
 219 30; 220 13; 231 17; 232 8; 233 2; 
 234 3; 248 10; 276 8; 

Name: M000415_A141002-101-xxx_NA_404569,56_TRUE_MDN35_FAME_Lactic acid dimer (2TMS)
Synon: MST N: Lactic acid dimer (2TMS)
Synon: RI: 404569,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A141002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A141002-101-xxx_
Synon: MST SEL MASS: 117|219|291|191|129
Synon: METB: M000415_NA_preferred
Synon: METB N: Lactate bimolecular linear ester
Synon: METB N: Lactic acid dimer
Synon: METB InChI: InChI=1S/C6H10O5/c1-3(7)6(10)11-4(2)5(8)9/h3-4,7H,1-2H3,(H,8,9)
Synon: METB InChIKey: OZZQHCBFUVFZGT-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7c9fa4bf-8b3a-4547-9845-8b9d47d9ebf0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H26O5Si2
MW: 306,503
CAS#: 343224-19-1
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 400
Num Peaks: 48
 70 11; 71 12; 72 53; 76 26; 77 33; 
 78 2; 79 18; 85 10; 86 61; 87 56; 
 88 120; 89 28; 99 7; 100 31; 101 49; 
 102 54; 103 32; 104 4; 115 17; 116 20; 
 117 1000; 118 100; 119 65; 120 5; 124 2; 
 129 123; 130 34; 131 42; 132 7; 133 56; 
 134 6; 143 5; 145 32; 163 6; 175 14; 
 191 96; 192 18; 193 7; 203 9; 218 71; 
 219 87; 220 21; 221 17; 233 15; 234 5; 
 291 33; 292 7; 293 5; 

Name: M000000_A141003-101-xxx_NA_400369,22_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 400369,22
Synon: RI MDN35 FAME: PRED
Synon: MST: A141003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A141003-101-xxx_
Synon: MST SEL MASS: 131|292|102|277|115
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0dd4ee41-77b4-420c-8551-333e5640b004.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 401
Num Peaks: 30
 102 143; 104 6; 115 67; 119 12; 131 1000; 
 132 121; 133 157; 134 19; 135 12; 143 52; 
 144 10; 145 12; 150 7; 161 6; 189 4; 
 191 20; 203 9; 204 10; 207 6; 217 9; 
 220 7; 221 35; 222 9; 223 4; 277 15; 
 291 10; 292 130; 293 38; 294 17; 335 6; 

Name: M000000_A141004-101-xxx_NA_400398,28_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 400398,28
Synon: RI MDN35 FAME: PRED
Synon: MST: A141004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A141004-101-xxx_
Synon: MST SEL MASS: 116|130|158|173|114
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c916e703-5c1c-4e58-b069-3ca7451c56b9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 402
Num Peaks: 66
 70 15; 72 105; 76 131; 77 101; 78 8; 
 79 16; 80 4; 82 12; 83 70; 84 52; 
 85 15; 86 37; 87 49; 88 17; 89 23; 
 90 5; 91 25; 92 4; 93 19; 95 7; 
 98 53; 99 13; 100 38; 101 140; 102 38; 
 103 95; 104 11; 105 40; 106 4; 112 21; 
 113 13; 114 154; 115 26; 116 1000; 117 325; 
 118 40; 119 15; 126 5; 128 23; 129 66; 
 130 689; 131 89; 132 32; 140 32; 141 5; 
 142 11; 143 13; 144 30; 145 9; 146 136; 
 150 4; 156 38; 157 16; 158 367; 159 46; 
 160 19; 172 9; 173 49; 174 12; 176 29; 
 190 9; 191 4; 200 17; 215 5; 218 8; 
 233 4; 

Name: M000000_A141005-101-xxx_NA_398672,34_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 398672,34
Synon: RI MDN35 FAME: PRED
Synon: MST: A141005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A141005-101-xxx_
Synon: MST SEL MASS: 191|157|133|103|147
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0152b957-5dc5-4b8e-9ad5-36d7db9ad95c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 403
Num Peaks: 295
 71 15; 72 83; 76 50; 77 95; 78 53; 
 79 104; 80 30; 81 44; 82 24; 85 27; 
 87 50; 88 27; 89 180; 90 24; 91 44; 
 93 18; 95 24; 99 21; 100 15; 101 183; 
 102 139; 103 506; 104 53; 105 77; 106 18; 
 107 21; 108 12; 111 21; 113 68; 115 50; 
 116 15; 119 68; 120 21; 121 30; 122 15; 
 123 47; 124 24; 125 27; 127 44; 128 36; 
 129 186; 130 101; 131 145; 133 257; 134 50; 
 135 12; 137 21; 138 12; 139 12; 140 15; 
 141 68; 142 21; 143 68; 144 41; 145 30; 
 146 27; 150 30; 151 44; 152 15; 154 12; 
 155 98; 156 33; 157 320; 158 56; 159 47; 
 161 38; 163 53; 164 18; 165 15; 167 15; 
 169 24; 170 104; 171 83; 173 15; 175 15; 
 176 15; 177 41; 178 18; 179 41; 180 33; 
 181 18; 182 18; 183 12; 187 56; 188 12; 
 189 18; 190 18; 191 1000; 192 192; 193 92; 
 194 36; 196 33; 201 12; 203 21; 205 30; 
 206 12; 207 50; 208 21; 209 15; 211 18; 
 213 18; 214 15; 215 15; 217 41; 220 21; 
 224 12; 225 18; 226 12; 227 12; 228 18; 
 229 21; 230 27; 231 27; 232 21; 233 95; 
 234 41; 235 12; 237 21; 242 15; 245 33; 
 246 15; 249 41; 258 30; 262 15; 263 27; 
 264 24; 267 12; 268 21; 269 12; 270 15; 
 274 15; 275 24; 277 30; 278 27; 279 21; 
 280 24; 281 24; 285 24; 288 15; 289 21; 
 290 21; 292 27; 293 27; 294 18; 295 18; 
 296 18; 298 18; 299 12; 303 18; 304 12; 
 307 12; 311 12; 312 21; 313 24; 314 24; 
 315 18; 317 15; 318 30; 319 15; 320 21; 
 321 15; 323 15; 324 21; 326 27; 327 30; 
 328 38; 329 12; 330 15; 331 27; 332 21; 
 333 27; 334 30; 335 18; 336 18; 337 27; 
 339 12; 340 18; 341 15; 347 12; 348 15; 
 352 12; 358 15; 359 15; 360 15; 363 12; 
 364 18; 366 15; 367 21; 368 12; 369 12; 
 370 30; 374 15; 375 21; 376 12; 378 15; 
 379 21; 380 15; 381 15; 383 12; 384 15; 
 385 15; 386 21; 387 18; 391 15; 392 15; 
 393 21; 394 21; 400 12; 401 12; 402 18; 
 404 15; 406 12; 407 12; 408 24; 411 18; 
 412 21; 414 12; 415 18; 417 15; 418 12; 
 421 15; 423 12; 425 24; 426 15; 427 12; 
 428 12; 429 15; 430 24; 431 21; 432 24; 
 435 15; 436 21; 438 15; 440 15; 441 27; 
 443 12; 447 21; 448 18; 449 15; 452 21; 
 453 12; 455 21; 457 12; 461 24; 462 24; 
 463 24; 464 12; 467 12; 468 24; 469 18; 
 473 24; 474 21; 475 18; 476 12; 479 15; 
 480 15; 481 21; 486 15; 487 15; 488 15; 
 490 15; 491 15; 492 12; 493 15; 494 21; 
 495 15; 496 15; 497 18; 498 15; 501 24; 
 502 21; 503 18; 504 15; 507 15; 508 30; 
 509 15; 512 27; 513 18; 514 12; 516 27; 
 517 18; 520 30; 523 15; 527 18; 528 15; 
 532 18; 535 21; 536 21; 537 21; 544 15; 
 545 12; 546 12; 551 18; 555 12; 590 12; 

Name: M000000_A141006-101-xxx_NA_413488,09_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 413488,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A141006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A141006-101-xxx_
Synon: MST SEL MASS: 116|204|218|276|291
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f172da52-dc56-437b-a5e1-871d6803822c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 404
Num Peaks: 61
 70 24; 71 166; 72 192; 76 81; 77 77; 
 81 17; 85 38; 86 31; 87 44; 88 28; 
 89 60; 90 37; 91 50; 92 7; 99 16; 
 100 74; 101 124; 102 30; 103 278; 104 36; 
 105 48; 115 67; 116 1000; 117 169; 118 48; 
 119 28; 129 326; 130 48; 131 542; 132 456; 
 133 192; 134 36; 135 13; 143 39; 144 46; 
 145 56; 150 8; 159 9; 160 33; 161 44; 
 162 8; 163 6; 177 122; 178 19; 179 10; 
 204 135; 205 24; 206 12; 217 26; 218 86; 
 219 105; 220 24; 221 7; 222 6; 234 19; 
 235 4; 276 36; 277 9; 291 43; 292 9; 
 293 5; 

Name: M000919_A141010-101-xxx_NA_416689,84_TRUE_MDN35_FAME_Pentanedioic acid, 2-methyl- (2TMS)
Synon: MST N: Pentanedioic acid, 2-methyl- (2TMS)
Synon: RI: 416689,84
Synon: RI MDN35 FAME: TRUE
Synon: MST: A141010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A141010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000919_NA_correct
Synon: METB N: Pentanedioic acid, 2-methyl-
Synon: METB InChI: InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
Synon: METB InChIKey: AQYCMVICBNBXNA-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/74c364f6-3086-4578-89b6-1c3dd4e8031b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H26O4Si2
MW: 290,504
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 405
Num Peaks: 196
 70 40; 71 38; 72 301; 76 180; 77 99; 
 78 6; 80 1; 81 15; 82 34; 83 1000; 
 84 66; 85 78; 86 160; 87 51; 88 63; 
 89 52; 90 8; 91 10; 92 1; 95 11; 
 96 2; 97 15; 98 6; 99 86; 100 15; 
 101 131; 102 27; 103 38; 104 7; 105 17; 
 106 3; 107 2; 108 1; 109 10; 110 8; 
 111 91; 112 15; 113 93; 114 18; 115 94; 
 116 253; 117 211; 118 33; 119 30; 120 4; 
 121 3; 122 2; 123 4; 124 1; 125 10; 
 126 2; 127 7; 128 12; 129 439; 130 299; 
 131 182; 132 40; 133 220; 134 36; 135 24; 
 136 4; 137 2; 138 1; 139 3; 140 2; 
 141 24; 142 8; 143 171; 144 191; 145 68; 
 146 131; 150 117; 151 59; 152 6; 153 3; 
 154 1; 155 4; 156 8; 157 535; 158 78; 
 159 64; 160 9; 161 5; 162 67; 163 28; 
 164 10; 165 6; 166 1; 167 2; 168 1; 
 169 3; 170 2; 171 11; 172 840; 173 199; 
 174 56; 175 12; 176 3; 177 2; 178 1; 
 179 1; 180 1; 181 1; 182 1; 183 1; 
 184 1; 185 9; 186 3; 187 3; 188 2; 
 189 134; 190 35; 191 18; 192 4; 193 1; 
 194 1; 195 1; 196 2; 197 2; 198 2; 
 199 4; 200 97; 201 59; 202 14; 203 51; 
 204 544; 205 125; 206 57; 207 9; 208 2; 
 209 1; 210 1; 211 1; 213 0; 215 2; 
 216 1; 217 57; 218 54; 219 18; 220 6; 
 221 1; 222 1; 223 1; 224 0; 229 0; 
 230 1; 231 283; 232 84; 233 37; 234 7; 
 235 3; 236 1; 237 2; 238 1; 239 2; 
 240 3; 241 2; 242 2; 243 2; 244 1; 
 245 1; 246 1; 247 210; 248 92; 249 36; 
 250 9; 251 2; 252 1; 253 0; 257 1; 
 258 3; 259 2; 260 3; 261 2; 262 3; 
 263 3; 264 3; 265 3; 266 2; 267 2; 
 268 3; 269 1; 270 0; 273 1; 274 1; 
 275 480; 276 124; 277 57; 278 8; 279 2; 
 280 0; 281 0; 282 0; 285 0; 289 0; 
 290 1; 

Name: M000000_A141014-101-xxx_NA_452620,66_TRUE_MDN35_FAME_NA141014 (classified unknown)
Synon: MST N: NA141014 (classified unknown)
Synon: RI: 452620,66
Synon: RI MDN35 FAME: TRUE
Synon: MST: A141014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A141014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dc362f0d-a8f9-45d0-8228-69a7f44d4e12.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 406
Num Peaks: 221
 70 189; 71 45; 72 291; 76 8; 79 1; 
 82 1; 83 2; 84 37; 85 53; 86 1000; 
 87 103; 88 41; 89 3; 91 2; 93 53; 
 94 2; 96 1; 97 1; 98 5; 99 16; 
 100 416; 101 238; 102 54; 103 20; 104 3; 
 105 4; 107 17; 108 1; 111 4; 113 8; 
 114 11; 115 7; 116 5; 117 27; 118 3; 
 119 3; 121 0; 126 1; 127 5; 128 4; 
 129 9; 130 34; 131 62; 132 12; 133 36; 
 134 2; 135 2; 141 1; 144 4; 145 1; 
 146 6; 150 6; 151 1; 154 1; 155 17; 
 156 2; 157 39; 158 29; 159 5; 160 4; 
 170 0; 171 1; 172 14; 173 8; 174 48; 
 175 4; 179 0; 181 1; 185 36; 186 6; 
 187 2; 188 10; 193 0; 194 0; 199 3; 
 201 2; 202 1; 203 1; 204 1; 205 0; 
 206 0; 209 0; 213 0; 218 20; 219 3; 
 220 1; 221 0; 224 0; 225 0; 229 564; 
 230 115; 231 51; 232 4; 234 1; 235 1; 
 236 0; 239 0; 244 52; 245 10; 246 5; 
 247 1; 259 1; 260 1; 262 0; 272 1; 
 274 1; 275 0; 277 1; 282 0; 284 3; 
 286 3; 287 2; 288 4; 294 0; 296 1; 
 298 1; 299 2; 300 0; 303 0; 307 0; 
 308 1; 312 0; 314 0; 317 0; 318 0; 
 320 0; 321 1; 322 0; 323 1; 325 0; 
 326 1; 329 0; 331 0; 337 1; 339 0; 
 340 0; 343 0; 352 1; 360 0; 364 1; 
 365 0; 366 2; 367 1; 368 1; 372 0; 
 373 2; 374 2; 375 2; 376 0; 377 1; 
 379 2; 380 1; 382 0; 383 1; 385 2; 
 386 2; 387 2; 389 1; 390 1; 391 1; 
 394 1; 395 0; 398 0; 401 1; 403 0; 
 404 0; 405 0; 407 0; 409 0; 414 0; 
 419 0; 423 0; 425 0; 426 0; 427 1; 
 429 0; 430 0; 431 0; 432 1; 434 0; 
 435 0; 439 1; 443 0; 447 0; 450 0; 
 454 1; 455 0; 456 0; 461 0; 464 1; 
 465 0; 468 0; 469 1; 471 1; 472 0; 
 474 1; 475 0; 476 0; 477 1; 480 1; 
 485 1; 486 1; 491 0; 493 0; 495 0; 
 496 0; 499 1; 500 1; 506 0; 513 0; 
 527 1; 533 0; 535 0; 536 0; 540 0; 
 554 0; 571 0; 573 0; 576 1; 578 0; 
 585 0; 

Name: M000000_A141015-101-xxx_NA_408153,88_PRED_MDN35_FAME_Unknown#sst-cgl-023
Synon: MST N: Unknown#sst-cgl-023
Synon: RI: 408153,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A141015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A141015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/56fd6b79-f4ca-45f0-a0bb-6fbeec2dcc1a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 407
Num Peaks: 22
 72 29; 84 18; 86 26; 89 340; 90 28; 
 91 13; 101 29; 102 10; 112 12; 140 151; 
 141 19; 142 34; 154 10; 156 1000; 157 129; 
 158 41; 172 228; 173 32; 200 70; 215 13; 
 244 18; 258 14; 

Name: M000000_A141016-101-xxx_NA_407922,5_PRED_MDN35_FAME_Unknown#bth-pae-025
Synon: MST N: Unknown#bth-pae-025
Synon: RI: 407922,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A141016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A141016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6bd88ee7-0525-46c2-a066-1e89e596e255.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 408
Num Peaks: 73
 70 11; 71 14; 76 20; 77 11; 78 5; 
 79 4; 80 5; 81 4; 82 9; 84 1000; 
 85 62; 86 15; 87 12; 89 35; 90 4; 
 91 12; 92 1; 94 2; 95 4; 97 6; 
 98 43; 99 14; 100 41; 101 12; 106 2; 
 107 1; 108 1; 109 1; 110 2; 111 2; 
 112 7; 113 15; 114 8; 116 979; 117 68; 
 118 8; 122 8; 123 1; 124 2; 125 2; 
 126 3; 127 4; 130 25; 132 5; 136 1; 
 138 1; 140 29; 141 5; 142 4; 143 29; 
 156 15; 157 1; 158 105; 159 14; 160 7; 
 167 1; 168 4; 169 3; 171 2; 172 12; 
 173 4; 179 1; 184 1; 186 63; 187 9; 
 190 42; 195 1; 200 15; 201 3; 202 26; 
 233 2; 243 1; 254 1; 

Name: M000000_A141017-101-xxx_NA_409424,22_PRED_MDN35_FAME_Unknown#bth-pae-027
Synon: MST N: Unknown#bth-pae-027
Synon: RI: 409424,22
Synon: RI MDN35 FAME: PRED
Synon: MST: A141017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A141017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6734c5eb-0552-4d7c-a2e9-8ca4fbe45716.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 409
Num Peaks: 103
 70 51; 71 16; 77 9; 78 20; 79 16; 
 80 21; 81 33; 82 7; 83 9; 84 53; 
 85 31; 86 74; 87 12; 92 11; 95 9; 
 97 12; 98 80; 99 36; 100 83; 101 16; 
 105 17; 108 5; 109 7; 110 9; 111 11; 
 112 49; 113 47; 114 24; 115 17; 120 302; 
 121 37; 124 8; 125 7; 126 17; 127 16; 
 130 8; 131 24; 132 9; 133 15; 138 5; 
 139 5; 140 35; 142 16; 150 4; 152 9; 
 153 25; 154 186; 155 78; 156 31; 157 16; 
 158 33; 159 5; 160 4; 165 7; 166 5; 
 167 13; 168 11; 169 13; 170 41; 171 9; 
 172 12; 173 5; 179 13; 180 28; 181 99; 
 182 21; 183 19; 184 8; 185 5; 187 3; 
 195 40; 196 72; 197 52; 198 24; 199 7; 
 211 7; 212 4; 213 8; 214 4; 224 4; 
 225 7; 226 8; 227 74; 228 17; 230 5; 
 239 309; 240 61; 241 45; 242 12; 243 4; 
 244 4; 253 120; 255 767; 256 150; 257 59; 
 258 7; 259 3; 267 7; 269 854; 270 1000; 
 271 249; 272 87; 273 12; 

Name: M000848_A141023-101-xxx_NA_415713,09_PRED_MDN35_FAME_NA141023 (classified unknown)
Synon: MST N: NA141023 (classified unknown)
Synon: RI: 415713,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A141023-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A141023-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000848_no_rare
Synon: METB N: 3-(carbamoylamino)propanoic acid
Synon: METB N: 3-[(aminocarbonyl)amino]propanoic acid
Synon: METB N: 3-Ureidopropanoate
Synon: METB N: 3-Ureidopropionate
Synon: METB N: 3-ureidopropionic acid
Synon: METB N: 3-Ureidopropionic acid
Synon: METB N: Alanine, beta-, N-carbamoyl-
Synon: METB N: beta-Ureidopropionic acid
Synon: METB N: N-(AMINOCARBONYL)-BETA-ALANINE
Synon: METB N: N-carbamoyl-beta-alanine
Synon: METB N: N-Carbamoyl-beta-alanine
Synon: METB N: N-Carbamyl-beta-alanine
Synon: METB N: Propanoic acid, 3-ureido-
Synon: METB CAS: 462-88-4
Synon: METB KEGG: C02642
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
Synon: METB InChIKey: JSJWCHRYRHKBBW-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Ureido)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a8706aaf-24ab-44ad-814d-6e1d907b2f01.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 415
Num Peaks: 329
 70 100; 71 120; 72 151; 76 65; 77 48; 
 78 18; 79 14; 80 2; 81 2; 82 10; 
 83 23; 84 279; 85 105; 86 135; 87 35; 
 88 24; 89 8; 90 2; 91 1; 92 1; 
 93 10; 94 1; 95 11; 96 4; 97 10; 
 98 140; 99 584; 100 221; 101 103; 102 25; 
 103 20; 104 4; 105 8; 106 2; 107 2; 
 108 1; 109 3; 110 2; 111 13; 112 4; 
 113 87; 114 139; 115 53; 116 65; 117 70; 
 118 10; 119 8; 120 1; 121 0; 122 0; 
 123 2; 124 2; 125 316; 126 42; 127 639; 
 128 91; 129 151; 130 32; 131 92; 132 24; 
 133 47; 134 6; 135 3; 137 1; 138 0; 
 139 6; 140 1000; 141 416; 142 83; 143 22; 
 144 7; 145 10; 146 3; 150 11; 151 3; 
 152 1; 153 33; 154 4; 155 11; 156 4; 
 157 36; 158 10; 159 5; 160 2; 161 2; 
 162 2; 163 3; 164 1; 165 0; 166 0; 
 167 4; 168 1; 169 2; 170 4; 171 209; 
 172 45; 173 27; 174 7; 175 2; 176 0; 
 177 0; 178 0; 182 0; 183 1; 184 0; 
 185 4; 186 7; 187 2; 188 1; 189 9; 
 190 2; 191 1; 192 0; 193 0; 194 0; 
 195 0; 196 0; 197 0; 198 0; 199 1; 
 200 0; 201 295; 202 60; 203 27; 204 42; 
 205 9; 206 4; 207 1; 208 0; 213 0; 
 214 2; 215 3; 216 2; 217 2; 218 2; 
 219 1; 220 1; 221 0; 224 0; 226 0; 
 227 1; 229 9; 230 3; 231 2; 232 1; 
 239 0; 240 0; 241 1; 242 1; 243 224; 
 244 49; 245 20; 246 3; 247 0; 251 0; 
 254 0; 255 1; 257 1; 258 106; 259 23; 
 260 10; 261 2; 262 0; 263 0; 265 0; 
 268 0; 273 0; 274 0; 275 0; 277 0; 
 278 0; 282 0; 285 0; 288 0; 289 0; 
 291 0; 293 0; 294 0; 296 0; 297 0; 
 299 0; 301 0; 303 0; 305 0; 306 0; 
 307 0; 311 0; 314 0; 317 0; 318 0; 
 320 0; 322 0; 323 0; 325 0; 327 0; 
 329 0; 333 0; 335 0; 336 0; 343 0; 
 344 0; 348 0; 350 0; 351 0; 353 0; 
 355 0; 361 0; 362 0; 366 0; 367 0; 
 368 0; 369 0; 370 0; 371 0; 372 0; 
 375 0; 376 0; 378 0; 380 0; 381 0; 
 382 0; 386 0; 387 0; 388 0; 389 0; 
 392 0; 393 0; 399 0; 401 0; 402 0; 
 406 0; 410 0; 412 0; 414 0; 415 0; 
 416 0; 417 0; 419 0; 422 0; 424 0; 
 425 0; 428 0; 431 0; 432 0; 433 0; 
 434 0; 435 0; 436 0; 438 0; 442 0; 
 443 0; 444 0; 445 0; 447 0; 448 0; 
 450 0; 451 0; 454 0; 457 0; 459 0; 
 460 0; 461 0; 463 0; 464 0; 465 0; 
 467 0; 469 0; 474 0; 475 0; 476 0; 
 477 0; 478 0; 479 0; 480 0; 482 0; 
 483 0; 486 0; 487 0; 489 0; 490 0; 
 491 0; 494 1; 505 0; 506 0; 507 0; 
 511 0; 513 0; 515 0; 516 0; 521 0; 
 527 0; 528 0; 529 0; 532 0; 533 0; 
 534 0; 535 0; 536 0; 537 0; 539 0; 
 540 0; 543 0; 544 0; 545 0; 547 0; 
 549 0; 557 0; 558 1; 559 0; 561 0; 
 562 0; 565 0; 566 0; 570 0; 571 0; 
 573 0; 574 0; 576 0; 578 0; 581 0; 
 582 0; 583 0; 586 0; 589 0; 590 0; 
 592 0; 594 0; 596 0; 599 0; 

Name: M000430_A141024-101-xxx_NA_415935,44_PRED_MDN35_FAME_Aminomalonic acid (3TMS)
Synon: MST N: Aminomalonic acid (3TMS)
Synon: RI: 415935,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A141024-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A141024-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000430_NA_correct
Synon: METB N: Aminomalonate
Synon: METB N: aminomalonic acid
Synon: METB N: aminopropanedioic acid
Synon: METB N: Malonic acid, 2-amino-
Synon: METB CAS: 1068-84-4
Synon: METB KEGG: C00872
Synon: METB InChI: InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
Synon: METB InChIKey: JINBYESILADKFW-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7e655cc3-9727-427e-b559-851c250a87f8.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 416
Num Peaks: 198
 70 12; 71 5; 72 48; 76 17; 77 17; 
 79 2; 81 0; 82 0; 86 58; 88 5; 
 89 4; 90 1; 91 1; 94 0; 97 0; 
 99 2; 100 396; 101 326; 102 39; 103 51; 
 104 4; 105 5; 106 1; 108 0; 109 0; 
 113 2; 117 13; 118 8; 120 2; 121 0; 
 124 0; 125 0; 126 0; 128 4; 129 46; 
 130 47; 131 42; 132 33; 133 75; 134 12; 
 135 6; 137 0; 138 0; 142 1; 143 1; 
 144 6; 146 8; 150 4; 151 2; 153 0; 
 154 0; 156 0; 159 7; 160 10; 161 4; 
 162 2; 164 1; 165 1; 167 0; 171 0; 
 172 1; 174 1; 175 4; 177 4; 178 1; 
 179 0; 180 0; 181 0; 184 3; 187 1; 
 188 2; 191 3; 195 0; 199 0; 200 1; 
 201 1; 202 90; 203 25; 204 13; 205 4; 
 215 0; 216 1; 217 4; 218 1000; 219 207; 
 220 56; 221 5; 222 5; 230 5; 231 1; 
 232 2; 234 0; 238 0; 247 0; 248 3; 
 256 0; 260 0; 265 0; 270 0; 271 0; 
 275 0; 277 0; 279 2; 283 0; 285 0; 
 286 0; 291 5; 292 20; 293 14; 294 6; 
 299 0; 303 0; 304 0; 305 0; 306 0; 
 308 0; 309 0; 314 0; 315 0; 316 0; 
 319 0; 320 22; 321 10; 322 5; 323 1; 
 324 0; 325 0; 331 0; 334 0; 336 1; 
 337 1; 339 0; 343 0; 347 0; 349 0; 
 351 0; 352 0; 354 0; 355 0; 357 0; 
 359 0; 360 0; 361 0; 365 0; 366 0; 
 368 0; 370 0; 372 0; 373 0; 376 0; 
 377 0; 381 0; 387 0; 399 0; 404 0; 
 405 0; 408 0; 409 0; 410 0; 418 0; 
 419 0; 420 0; 424 0; 425 0; 427 0; 
 429 0; 441 0; 442 0; 444 0; 450 0; 
 451 0; 460 0; 464 0; 465 0; 468 0; 
 469 0; 472 0; 477 0; 479 0; 480 0; 
 483 0; 484 0; 485 0; 488 0; 490 0; 
 493 0; 494 0; 499 0; 504 0; 510 0; 
 526 0; 531 0; 536 0; 554 0; 556 0; 
 568 0; 586 0; 593 0; 

Name: M000000_A142001-101-xxx_NA_404015,56_PRED_MDN35_FAME_Alanine [+CO2] (2TMS)
Synon: MST N: Alanine [+CO2] (2TMS)
Synon: RI: 404015,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A142001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A142001-101-xxx_
Synon: MST SEL MASS: 116|160|262|190|234
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ef1f18a8-6345-4245-b099-8becf5c8d9ee.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H23NO4Si2
MW: 277,465
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 417
Num Peaks: 29
 70 161; 72 90; 76 53; 86 72; 94 26; 
 100 240; 101 45; 102 54; 116 1000; 117 162; 
 118 45; 131 48; 133 84; 144 64; 145 16; 
 160 871; 161 102; 162 37; 174 64; 175 11; 
 190 226; 191 41; 192 18; 218 18; 233 23; 
 234 42; 262 170; 263 27; 264 14; 

Name: M000000_A142003-101-xxx_NA_407384,03_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 407384,03
Synon: RI MDN35 FAME: PRED
Synon: MST: A142003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A142003-101-xxx_
Synon: MST SEL MASS: 234|203|144|189|103
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6b2c9674-5f06-436a-8ff6-dc15baaadd80.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 418
Num Peaks: 36
 76 28; 79 30; 88 24; 89 31; 102 77; 
 103 300; 104 39; 105 11; 114 28; 115 26; 
 116 47; 117 22; 128 156; 129 249; 130 48; 
 131 41; 132 18; 133 78; 142 21; 144 316; 
 145 49; 156 16; 189 116; 190 21; 203 112; 
 204 51; 205 120; 206 23; 207 19; 217 35; 
 218 12; 234 1000; 235 191; 236 76; 237 11; 
 299 10; 

Name: M000000_A142004-101-xxx_NA_408263,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 408263,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A142004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A142004-101-xxx_
Synon: MST SEL MASS: 217|196|143|230|215
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6ba072f2-0e34-40c0-8827-200299597608.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 419
Num Peaks: 160
 71 53; 77 137; 81 16; 85 59; 86 75; 
 87 25; 88 22; 89 181; 91 44; 93 44; 
 94 47; 95 12; 99 137; 100 44; 101 190; 
 102 34; 105 31; 106 16; 107 12; 109 56; 
 111 47; 113 125; 115 150; 117 131; 124 16; 
 125 90; 127 19; 128 40; 129 234; 130 69; 
 132 12; 133 93; 134 12; 135 16; 136 25; 
 138 50; 140 100; 141 72; 142 34; 143 642; 
 144 100; 145 59; 153 156; 154 12; 155 22; 
 156 47; 157 90; 160 56; 161 12; 166 56; 
 171 16; 174 109; 175 40; 177 31; 178 34; 
 179 19; 181 100; 182 40; 188 16; 189 19; 
 191 40; 192 31; 196 651; 197 84; 198 28; 
 199 25; 200 25; 202 19; 204 16; 205 28; 
 209 31; 210 19; 211 190; 212 22; 215 480; 
 216 97; 217 1000; 218 187; 221 19; 224 28; 
 226 131; 227 37; 229 47; 230 199; 231 50; 
 232 47; 243 56; 249 28; 250 16; 282 22; 
 287 25; 291 19; 295 28; 297 12; 299 12; 
 304 12; 317 28; 319 22; 321 19; 322 19; 
 323 16; 326 19; 327 19; 328 34; 330 34; 
 332 19; 335 12; 340 12; 341 31; 349 28; 
 366 12; 367 12; 368 16; 369 25; 373 34; 
 374 40; 379 34; 381 12; 393 25; 400 12; 
 401 16; 405 16; 415 19; 422 16; 423 19; 
 424 16; 431 25; 435 12; 441 28; 443 19; 
 446 28; 448 19; 451 16; 455 22; 464 12; 
 476 22; 477 16; 485 16; 489 37; 490 25; 
 493 34; 494 22; 497 28; 500 25; 502 28; 
 512 22; 515 16; 520 12; 527 16; 530 12; 
 534 19; 537 25; 541 16; 542 12; 545 19; 
 549 12; 550 16; 555 19; 566 12; 584 12; 

Name: M000000_A142005-101-xxx_NA_411316_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 411316
Synon: RI MDN35 FAME: PRED
Synon: MST: A142005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A142005-101-xxx_
Synon: MST SEL MASS: 174|206|86|100|242
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/30785843-aa86-4627-b691-7872017ad2b4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 420
Num Peaks: 62
 70 7; 71 7; 77 6; 84 3; 86 298; 
 87 26; 88 27; 91 9; 98 5; 100 113; 
 101 15; 102 23; 105 53; 106 5; 107 4; 
 109 40; 111 7; 112 8; 113 3; 114 14; 
 115 5; 117 15; 118 6; 119 3; 128 7; 
 130 31; 131 14; 132 6; 133 3; 139 4; 
 144 4; 146 4; 158 4; 160 45; 161 7; 
 162 5; 163 3; 169 7; 170 5; 172 14; 
 174 1000; 175 176; 176 84; 177 9; 186 8; 
 202 8; 206 60; 207 10; 208 7; 213 7; 
 214 3; 215 3; 234 103; 235 20; 236 13; 
 242 38; 243 8; 244 3; 249 33; 250 7; 
 251 5; 257 4; 

Name: M000462_A142006-101-xxx_NA_423499,66_TRUE_MDN35_FAME_Thymine (2TMS)
Synon: MST N: Thymine (2TMS)
Synon: RI: 423499,66
Synon: RI MDN35 FAME: TRUE
Synon: MST: A142006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A142006-101-xxx_
Synon: MST SEL MASS: 255|270|113|239|140
Synon: METB: M000462_NA_preferred
Synon: METB N: 2,4-dihydroxy-5-methylpyrimidine
Synon: METB N: 2,4-Dihydroxy-5-methylpyrimidine
Synon: METB N: 5-methyl-2,4(1H,3H)-pyrimidinedione
Synon: METB N: 5-methylpyrimidine-2,4(1H,3H)-dione
Synon: METB N: 5-methyluracil
Synon: METB N: Pyrimidine, 2,4-dihydroxy-5-methyl-
Synon: METB N: T
Synon: METB N: Thy
Synon: METB N: Thymin
Synon: METB N: thymine
Synon: METB N: Thymine
Synon: METB N: Uracil, 5-methyl-
Synon: METB CAS: 65-71-4
Synon: METB KEGG: C00178
Synon: METB InChI: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
Synon: METB InChIKey: RWQNBRDOKXIBIV-UHFFFAOYSA-N
Synon: METB CLASS: Pyrimidine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/eec430e1-bec2-42c1-99ce-214295fcfc5c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H22N2O2Si2
MW: 270,476
CAS#: 7288-28-0
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 421
Num Peaks: 115
 70 39; 71 18; 72 61; 76 7; 80 4; 
 81 5; 82 8; 83 17; 84 52; 85 38; 
 86 49; 87 14; 88 4; 89 5; 91 4; 
 93 12; 94 3; 95 6; 96 8; 97 9; 
 98 18; 99 49; 100 156; 101 21; 102 13; 
 103 13; 105 16; 106 78; 107 12; 109 5; 
 110 20; 111 17; 113 717; 114 92; 115 48; 
 116 9; 117 34; 118 6; 120 214; 121 15; 
 123 9; 124 4; 125 7; 126 7; 127 29; 
 128 10; 129 8; 131 124; 132 22; 133 73; 
 134 10; 135 6; 138 4; 139 19; 140 183; 
 141 24; 142 14; 143 6; 144 9; 145 3; 
 150 7; 151 3; 152 3; 153 4; 154 17; 
 155 7; 156 6; 157 17; 158 50; 159 11; 
 160 6; 166 1; 167 4; 169 20; 170 10; 
 171 4; 172 5; 174 15; 175 3; 180 7; 
 181 17; 182 13; 183 18; 184 16; 185 64; 
 186 12; 187 7; 195 4; 196 8; 197 34; 
 198 13; 199 8; 200 3; 211 6; 212 13; 
 213 5; 214 3; 225 11; 226 4; 227 3; 
 228 2; 239 92; 240 26; 241 10; 253 5; 
 255 1000; 256 312; 257 147; 258 22; 259 4; 
 269 24; 270 434; 271 122; 272 49; 273 8; 

Name: M000018_A142007-101-xxx_NA_416320,09_PRED_MDN35_FAME_Methionine (1TMS)
Synon: MST N: Methionine (1TMS)
Synon: RI: 416320,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A142007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A142007-101-xxx_
Synon: MST SEL MASS: 104|178|221|131|130
Synon: METB: M000018_L-_preferred
Synon: METB N: (2S)-2-amino-4-(methylsulfanyl)butanoic acid
Synon: METB N: (S)-2-Amino-4-(methylmercapto)butyric acid
Synon: METB N: (S)-2-Amino-4-(methylmercapto)butyric acid|L-2-Amino-4-(methylthio)butanoic acid
Synon: METB N: (S)-2-amino-4-(methylthio)butanoic acid
Synon: METB N: (S)-2-amino-4-(methylthio)butyric acid
Synon: METB N: (S)-methionine
Synon: METB N: L-(-)-methionine
Synon: METB N: L-alpha-amino-gamma-methylmercaptobutyric acid
Synon: METB N: L-Methionin
Synon: METB N: L-methionine
Synon: METB N: L-Methionine
Synon: METB N: M
Synon: METB N: Met
Synon: METB N: Methionine
Synon: METB N: METHIONINE
Synon: METB CAS: 63-68-3
Synon: METB KEGG: C00073
Synon: METB MAPMAN: Methionine
Synon: METB InChI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
Synon: METB InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/43489180-039d-4e90-869c-94ba454fba2d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H19NO2SSi
MW: 221,394
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 422
Num Peaks: 57
 70 14; 71 8; 72 14; 76 42; 77 24; 
 83 71; 84 11; 85 10; 86 17; 87 56; 
 88 61; 89 10; 90 5; 91 15; 100 7; 
 101 4; 102 21; 103 50; 104 1000; 105 69; 
 106 48; 107 5; 112 7; 114 20; 116 107; 
 117 12; 118 8; 119 2; 128 13; 129 14; 
 130 176; 131 220; 132 26; 133 11; 140 4; 
 141 2; 142 5; 144 19; 145 8; 146 40; 
 157 3; 158 19; 160 20; 161 3; 172 5; 
 173 45; 174 7; 178 109; 179 16; 180 9; 
 188 11; 189 2; 204 2; 206 3; 221 117; 
 222 17; 223 10; 

Name: M001117_A142008-101-xxx_NA_450622,97_TRUE_MDN35_FAME_Oxaloacetate (1MEOX) (2TMS) BP
Synon: MST N: Oxaloacetate (1MEOX) (2TMS) BP
Synon: RI: 450622,97
Synon: RI MDN35 FAME: TRUE
Synon: MST: A142008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A142008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001117_NA_correct
Synon: METB N: 2-oxobutanedioic acid
Synon: METB N: 2-oxosuccinic acid
Synon: METB N: 2-Oxosuccinic acid
Synon: METB N: 3-carboxy-3-oxopropanoic acid
Synon: METB N: ketosuccinic acid
Synon: METB N: keto-succinic acid
Synon: METB N: OAA
Synon: METB N: Oxalacetic acid
Synon: METB N: Oxaloacetate
Synon: METB N: oxaloacetic acid
Synon: METB N: Oxaloacetic acid
Synon: METB N: oxobutanedioic acid
Synon: METB N: Oxosuccinic acid
Synon: METB CAS: 328-42-7
Synon: METB KEGG: C00036
Synon: METB InChI: InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)
Synon: METB InChIKey: KHPXUQMNIQBQEV-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/13ed25a4-a894-4924-8fdd-292625b2c0e2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H23NO5Si2
MW: 305,475
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 423
Num Peaks: 72
 70 257; 71 205; 72 151; 76 43; 77 52; 
 79 12; 82 8; 83 12; 84 111; 85 10; 
 86 21; 87 24; 88 17; 89 1000; 90 80; 
 91 37; 92 1; 93 4; 97 13; 98 752; 
 99 152; 100 49; 101 25; 102 7; 103 21; 
 113 13; 114 19; 115 21; 116 54; 117 36; 
 118 5; 119 5; 128 3; 131 47; 132 5; 
 133 179; 134 22; 135 10; 140 10; 142 6; 
 144 23; 150 4; 158 10; 159 2; 160 6; 
 161 21; 163 39; 170 15; 171 2; 172 27; 
 173 4; 186 8; 188 8; 190 4; 200 2; 
 202 120; 203 23; 204 6; 214 20; 215 6; 
 216 3; 228 1; 230 29; 231 7; 246 5; 
 258 13; 259 2; 261 32; 262 27; 263 10; 
 290 39; 291 5; 

Name: M000920_A142009-101-xxx_NA_423278,12_TRUE_MDN35_FAME_Pentanedioic acid, 3-methyl- (2TMS)
Synon: MST N: Pentanedioic acid, 3-methyl- (2TMS)
Synon: RI: 423278,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A142009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A142009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000920_NA_correct
Synon: METB N: 3-Methylglutaric acid
Synon: METB N: Pentanedioic acid, 3-methyl-
Synon: METB CAS: 626-51-7
Synon: METB InChI: InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
Synon: METB InChIKey: XJMMNTGIMDZPMU-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/321a7a06-72b1-4ea0-b05e-29d9a3764979.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H26O4Si2
MW: 290,504
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 424
Num Peaks: 218
 70 205; 71 52; 72 436; 76 211; 77 149; 
 78 11; 80 2; 81 13; 82 56; 83 102; 
 84 22; 85 57; 86 13; 87 35; 88 106; 
 89 65; 90 11; 91 10; 92 3; 94 2; 
 95 64; 96 5; 97 27; 98 17; 99 363; 
 100 46; 101 245; 102 34; 103 47; 104 9; 
 105 21; 106 3; 107 3; 108 1; 109 17; 
 110 14; 111 140; 112 19; 113 64; 114 12; 
 115 68; 116 415; 117 646; 118 75; 119 48; 
 120 5; 121 3; 122 1; 123 4; 124 2; 
 125 10; 126 2; 127 21; 128 66; 129 76; 
 130 263; 131 120; 132 43; 133 254; 134 36; 
 135 24; 136 3; 137 1; 138 1; 139 2; 
 140 2; 141 126; 142 26; 143 397; 144 64; 
 145 26; 146 9; 150 66; 151 27; 152 4; 
 153 2; 154 2; 155 5; 156 12; 157 156; 
 158 25; 159 555; 160 67; 161 25; 162 37; 
 163 18; 164 5; 165 3; 166 1; 167 1; 
 168 1; 169 9; 170 2; 171 10; 172 1000; 
 173 266; 174 70; 175 18; 176 3; 177 2; 
 178 1; 179 1; 180 0; 181 0; 182 1; 
 183 4; 184 2; 185 129; 186 20; 187 9; 
 188 2; 189 82; 190 21; 191 26; 192 5; 
 193 3; 194 1; 195 1; 196 1; 197 1; 
 198 2; 199 8; 200 217; 201 141; 202 29; 
 203 14; 204 326; 205 67; 206 31; 207 5; 
 208 2; 209 1; 210 1; 211 1; 212 1; 
 213 1; 214 1; 215 15; 216 4; 217 124; 
 218 28; 219 13; 220 3; 221 1; 222 1; 
 223 1; 224 1; 225 1; 226 1; 227 1; 
 228 1; 229 1; 230 1; 231 24; 232 6; 
 233 27; 234 7; 235 4; 236 1; 237 1; 
 238 1; 239 0; 240 0; 241 0; 242 0; 
 243 0; 244 0; 245 1; 246 1; 247 248; 
 248 89; 249 36; 250 8; 251 2; 252 1; 
 253 0; 254 0; 255 0; 256 0; 257 1; 
 258 2; 259 2; 260 2; 261 2; 262 2; 
 263 2; 264 2; 265 2; 266 2; 267 2; 
 268 1; 269 1; 270 0; 273 0; 274 2; 
 275 727; 276 181; 277 83; 278 14; 279 3; 
 280 1; 281 0; 282 0; 284 0; 290 3; 
 291 1; 292 0; 293 0; 295 0; 296 0; 
 297 0; 298 0; 325 0; 338 0; 356 0; 
 358 0; 494 0; 582 0; 

Name: M000921_A142010-101-xxx_NA_421170,5_PRED_MDN35_FAME_Proline, 3-hydroxy-, trans- (2TMS)
Synon: MST N: Proline, 3-hydroxy-, trans- (2TMS)
Synon: RI: 421170,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A142010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A142010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000921_NA_correct
Synon: METB N: (2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid
Synon: METB N: (3S)-3-hydroxy-L-proline
Synon: METB N: 3-trans-hydroxy-L-proline
Synon: METB N: L-threo-3-hydroxyproline
Synon: METB N: Proline, 3-hydroxy-, trans-
Synon: METB N: trans-3-hydroxy-L-proline
Synon: METB N: trans-L-3-hydroxyproline
Synon: METB KEGG: C05147
Synon: METB InChI: InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1
Synon: METB InChIKey: BJBUEDPLEOHJGE-IMJSIDKUSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/93d445df-d875-4202-a3ed-372fc10521d5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H25NO3Si2
MW: 275,492
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 425
Num Peaks: 242
 70 30; 71 14; 72 38; 76 51; 77 41; 
 78 3; 79 4; 80 3; 81 2; 82 9; 
 83 7; 84 68; 85 29; 86 29; 87 27; 
 88 22; 89 10; 90 3; 91 7; 92 1; 
 93 2; 94 4; 95 3; 96 6; 97 4; 
 98 12; 99 24; 100 60; 101 39; 102 35; 
 103 42; 104 6; 105 5; 106 1; 107 1; 
 108 1; 109 1; 110 4; 111 3; 112 10; 
 113 15; 114 23; 115 43; 116 29; 117 33; 
 118 5; 119 5; 120 1; 121 1; 122 0; 
 123 0; 124 10; 125 2; 126 16; 127 4; 
 128 8; 129 92; 130 72; 131 29; 132 8; 
 133 28; 134 4; 135 3; 136 1; 137 0; 
 138 1; 139 0; 140 8; 141 4; 142 115; 
 143 58; 144 84; 145 11; 146 8; 150 2; 
 151 1; 152 1; 153 1; 154 1; 155 4; 
 156 10; 157 8; 158 1000; 159 176; 160 50; 
 161 6; 162 1; 163 1; 164 0; 165 0; 
 166 0; 167 0; 168 1; 169 0; 170 44; 
 171 6; 172 3; 173 1; 174 1; 175 1; 
 176 0; 177 0; 178 0; 182 0; 183 0; 
 184 1; 185 2; 186 2; 187 1; 188 1; 
 189 0; 190 0; 191 0; 193 0; 194 0; 
 195 0; 196 0; 197 0; 198 1; 199 0; 
 200 0; 201 0; 202 0; 203 1; 204 1; 
 205 0; 206 0; 207 0; 208 0; 209 0; 
 210 0; 211 0; 212 0; 213 0; 214 7; 
 215 2; 216 3; 217 1; 218 1; 219 2; 
 220 1; 221 0; 222 0; 223 0; 224 0; 
 227 0; 228 0; 229 0; 230 4; 231 5; 
 232 20; 233 7; 234 2; 235 1; 236 0; 
 237 0; 240 0; 242 0; 243 0; 244 1; 
 245 0; 246 0; 247 0; 248 0; 249 0; 
 250 0; 251 0; 252 0; 253 0; 256 0; 
 257 0; 258 2; 259 1; 260 23; 261 5; 
 262 2; 263 0; 264 0; 273 0; 274 0; 
 275 2; 276 1; 277 0; 278 0; 280 0; 
 288 0; 291 0; 292 0; 293 0; 295 0; 
 304 0; 305 0; 306 0; 308 0; 322 0; 
 323 0; 332 0; 334 0; 337 0; 356 0; 
 357 0; 362 0; 382 0; 384 0; 390 0; 
 402 0; 416 0; 432 0; 440 0; 441 0; 
 442 0; 458 0; 469 0; 484 0; 488 0; 
 496 0; 499 0; 500 0; 502 0; 505 0; 
 511 0; 517 0; 532 0; 533 0; 539 0; 
 550 0; 554 0; 561 0; 563 0; 568 0; 
 569 0; 571 0; 573 0; 577 0; 579 0; 
 580 0; 590 0; 593 0; 595 0; 596 0; 
 597 0; 600 0; 

Name: M000922_A142011-101-xxx_NA_449719,84_TRUE_MDN35_FAME_Hydrocinnamic acid (1TMS)
Synon: MST N: Hydrocinnamic acid (1TMS)
Synon: RI: 449719,84
Synon: RI MDN35 FAME: TRUE
Synon: MST: A142011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A142011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000922_no_correct
Synon: METB N: (R)-(-)-3-Phenylpropionate
Synon: METB N: (S)-(+)-3-Phenylpropionate
Synon: METB N: 3- Phenolpropionsäure
Synon: METB N: 3-phenylpropanoic acid
Synon: METB N: 3-phenylpropionic acid
Synon: METB N: 3-Phenylpropionic acid
Synon: METB N: 3-Phenyl-propionic acid
Synon: METB N: 3-Phenylpropionsaeure
Synon: METB N: 3PP
Synon: METB N: benzenepropanoic acid
Synon: METB N: benzenepropionic acid
Synon: METB N: benzylacetic acid
Synon: METB N: Benzylacetic acid
Synon: METB N: beta-phenylpropionic acid
Synon: METB N: dihydrocinnamic acid
Synon: METB N: Hydrocinnamic acid
Synon: METB N: HYDROCINNAMIC ACID
Synon: METB N: Hydrozimtsaeure
Synon: METB N: Phenylpropanoate
Synon: METB CAS: 501-52-0
Synon: METB KEGG: C02274
Synon: METB MAPMAN: 3-Phenylpropionate
Synon: METB InChI: InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
Synon: METB InChIKey: XMIIGOLPHOKFCH-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/521a8aa5-506f-4113-b611-5be13ae8bc69.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H18O2Si
MW: 222,356
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 426
Num Peaks: 125
 70 4; 71 1; 72 48; 76 115; 77 225; 
 78 120; 79 57; 80 4; 84 2; 86 2; 
 87 4; 88 11; 89 31; 90 8; 91 332; 
 92 27; 93 3; 94 0; 95 1; 96 0; 
 101 21; 102 21; 103 105; 104 1000; 105 128; 
 106 8; 107 2; 108 1; 109 1; 114 0; 
 115 13; 116 29; 117 5; 118 2; 119 1; 
 121 0; 126 0; 127 1; 128 1; 129 10; 
 130 2; 131 34; 132 37; 133 5; 135 10; 
 136 2; 137 2; 145 4; 146 2; 150 1; 
 151 1; 159 0; 160 1; 161 2; 162 3; 
 163 5; 164 1; 165 0; 173 1; 177 0; 
 180 0; 182 1; 185 0; 187 0; 188 1; 
 189 16; 190 3; 191 2; 203 0; 205 8; 
 206 4; 207 152; 208 26; 209 7; 210 1; 
 212 0; 222 66; 223 12; 224 3; 225 1; 
 226 0; 227 1; 240 1; 241 0; 242 0; 
 243 0; 252 1; 255 0; 265 0; 273 0; 
 278 0; 298 0; 299 0; 311 0; 322 0; 
 336 0; 411 0; 431 0; 436 0; 441 0; 
 443 0; 448 0; 450 0; 471 0; 472 0; 
 473 0; 482 0; 483 0; 485 0; 515 0; 
 519 0; 522 0; 528 0; 537 0; 543 0; 
 548 0; 555 0; 559 0; 562 0; 567 0; 
 576 0; 580 0; 581 0; 592 0; 596 0; 

Name: M000578_A142012-101-xxx_NA_386920_TRUE_MDN35_FAME_Diethanolamine (3TMS)
Synon: MST N: Diethanolamine (3TMS)
Synon: RI: 386920
Synon: RI MDN35 FAME: TRUE
Synon: MST: A142012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A142012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000578_no_correct
Synon: METB N: (Bis(2-hydroxyethyl)amine
Synon: METB N: 2,2&#8242;-Iminodiethanol
Synon: METB N: 2,2'-iminodiethanol
Synon: METB N: Bis(2-hydroxyethyl)amine
Synon: METB N: diethanolamine
Synon: METB N: Diethanolamine
Synon: METB N: H2dea
Synon: METB CAS: 111-42-2
Synon: METB KEGG: C06772
Synon: METB InChI: InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
Synon: METB InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a97ce343-c21f-4139-97ff-c67a68e557ae.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H35NO2Si3
MW: 321,679
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 427
Num Peaks: 111
 70 490; 71 58; 72 85; 76 23; 77 167; 
 78 32; 79 11; 80 7; 81 5; 82 72; 
 83 33; 84 53; 85 23; 86 193; 87 42; 
 88 51; 89 50; 90 10; 91 9; 92 2; 
 93 0; 95 2; 96 4; 97 15; 98 18; 
 99 13; 100 193; 101 110; 102 74; 103 76; 
 104 10; 105 7; 106 1; 107 5; 110 39; 
 111 12; 112 24; 113 9; 114 33; 115 37; 
 116 48; 117 47; 118 13; 119 25; 120 3; 
 121 2; 123 1; 124 1; 125 10; 126 20; 
 127 8; 128 45; 129 11; 130 507; 131 107; 
 132 36; 133 126; 134 77; 135 14; 136 2; 
 139 2; 140 24; 141 2; 142 148; 143 24; 
 144 91; 145 9; 146 34; 150 3; 153 1; 
 154 16; 155 17; 156 208; 157 43; 158 21; 
 159 4; 160 4; 163 4; 166 8; 171 0; 
 172 6; 173 1; 174 48; 175 8; 176 3; 
 182 0; 183 0; 185 26; 186 5; 187 1; 
 188 4; 190 2; 198 0; 199 0; 202 3; 
 216 8; 217 4; 218 1000; 219 211; 220 90; 
 221 10; 224 0; 239 0; 247 0; 250 0; 
 253 17; 254 2; 265 0; 267 2; 304 0; 
 319 0; 

Name: M000923_A142013-101-xxx_NA_423748,25_PRED_MDN35_FAME_Butanoic acid, 4-methylthio-2-oxo- (1MEOX) (1TMS) BP
Synon: MST N: Butanoic acid, 4-methylthio-2-oxo- (1MEOX) (1TMS) BP
Synon: RI: 423748,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A142013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A142013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000923_NA_correct
Synon: METB N: 2-keto-4-methylthiobutyric acid
Synon: METB N: 4-(methylsulfanyl)-2-oxobutanoic acid
Synon: METB N: 4-methylthio-2-oxobutanoic acid
Synon: METB N: alpha-oxo-gamma-methylthiobutyric acid
Synon: METB N: Butanoic acid, 4-methylthio-2-oxo-
Synon: METB KEGG: C01180
Synon: METB InChI: InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
Synon: METB InChIKey: SXFSQZDSUWACKX-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/84964779-095a-41bb-9207-f15f41f25bfe.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H19NO3SSi
MW: 249,404
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 428
Num Peaks: 123
 70 85; 71 47; 72 80; 76 98; 77 63; 
 78 13; 79 2; 82 7; 83 10; 84 212; 
 85 49; 86 41; 87 2; 88 6; 89 1000; 
 90 84; 91 68; 92 12; 93 6; 98 82; 
 99 42; 100 615; 101 106; 102 41; 103 40; 
 104 6; 105 13; 107 1; 109 0; 110 1; 
 111 2; 112 72; 113 6; 114 16; 115 3; 
 116 9; 117 4; 118 1; 119 2; 121 2; 
 122 0; 126 2; 127 5; 128 10; 129 11; 
 130 4; 132 251; 133 21; 134 10; 142 24; 
 143 2; 144 6; 145 1; 146 6; 154 1; 
 156 7; 157 0; 158 0; 159 0; 160 20; 
 163 0; 170 12; 171 10; 172 24; 173 4; 
 178 0; 185 1; 186 13; 187 2; 188 5; 
 201 2; 202 34; 203 5; 204 1; 206 2; 
 207 0; 211 0; 213 1; 217 0; 218 445; 
 219 69; 220 42; 221 3; 223 0; 224 0; 
 234 10; 235 0; 236 1; 237 0; 249 0; 
 251 0; 253 0; 276 0; 281 0; 290 0; 
 326 0; 338 0; 343 0; 355 0; 362 0; 
 363 0; 364 0; 380 1; 395 0; 400 0; 
 406 0; 426 0; 427 0; 437 0; 445 0; 
 449 0; 451 0; 456 0; 460 0; 494 0; 
 524 0; 544 0; 546 0; 553 0; 565 0; 
 575 0; 583 0; 592 0; 

Name: M001224_A142014-101-xxx_NA_435295,47_TRUE_MDN35_FAME_2,5-Diketopiperazine (2TMS)
Synon: MST N: 2,5-Diketopiperazine (2TMS)
Synon: RI: 435295,47
Synon: RI MDN35 FAME: TRUE
Synon: MST: A142014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A142014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001224_NA_correct
Synon: METB N: 2,5-Diazacyclohexane-1,4-dione
Synon: METB N: 2,5-Diketopiperazine
Synon: METB N: 2,5-Dioxopiperazine
Synon: METB N: 2,5-Piperazinedione
Synon: METB N: Diketopiperazine
Synon: METB N: Glycine anhydride
Synon: METB N: piperazine-2,5-dione
Synon: METB KEGG: C02777
Synon: METB InChI: InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)
Synon: METB InChIKey: BXRNXXXXHLBUKK-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5fd80286-9727-403e-81da-a5e25057a36f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 429
Num Peaks: 273
 70 143; 71 55; 72 274; 76 64; 77 34; 
 78 5; 79 16; 80 10; 81 4; 82 7; 
 83 10; 84 110; 85 64; 86 769; 87 189; 
 88 85; 89 116; 90 12; 91 6; 92 2; 
 93 3; 94 2; 95 8; 96 24; 97 13; 
 98 62; 99 87; 100 737; 101 539; 102 151; 
 103 59; 104 8; 105 13; 106 7; 107 4; 
 108 1; 109 1; 110 8; 111 14; 112 12; 
 113 84; 114 496; 115 238; 116 1000; 117 135; 
 118 42; 119 10; 120 2; 121 1; 122 1; 
 123 2; 124 2; 125 8; 126 11; 127 18; 
 128 174; 129 32; 130 46; 131 62; 132 18; 
 133 55; 134 9; 135 8; 136 2; 137 2; 
 138 1; 139 3; 140 8; 141 30; 142 294; 
 143 295; 144 58; 145 15; 146 5; 150 2; 
 151 1; 152 8; 153 43; 154 7; 155 10; 
 156 10; 157 20; 158 37; 159 8; 160 6; 
 161 1; 162 1; 163 2; 164 1; 165 1; 
 166 2; 167 20; 168 15; 169 54; 170 20; 
 171 51; 172 24; 173 9; 174 21; 175 4; 
 176 2; 177 1; 178 1; 179 1; 180 0; 
 181 3; 182 3; 183 15; 184 46; 185 25; 
 186 16; 187 8; 188 54; 189 10; 190 5; 
 191 1; 192 1; 193 0; 194 0; 195 1; 
 196 1; 197 1; 198 1; 199 21; 200 7; 
 201 5; 202 3; 203 14; 204 3; 205 2; 
 206 1; 207 0; 208 0; 209 0; 210 0; 
 211 2; 212 2; 213 20; 214 8; 215 9; 
 216 5; 217 2; 218 1; 220 0; 221 0; 
 222 0; 223 0; 224 0; 225 1; 226 21; 
 227 23; 228 9; 229 27; 230 16; 231 5; 
 232 4; 233 1; 234 1; 235 1; 236 0; 
 237 1; 238 1; 239 1; 240 3; 241 196; 
 242 79; 243 473; 244 98; 245 40; 246 6; 
 247 2; 248 8; 249 3; 250 3; 251 1; 
 252 1; 253 1; 254 1; 255 4; 256 6; 
 257 117; 258 747; 259 171; 260 74; 261 11; 
 262 2; 263 0; 271 0; 272 0; 273 0; 
 274 0; 275 1; 276 0; 277 0; 283 0; 
 285 0; 286 0; 287 0; 288 1; 289 0; 
 290 2; 291 1; 292 0; 293 0; 300 0; 
 301 0; 302 0; 303 0; 304 0; 305 0; 
 306 0; 314 0; 315 0; 329 0; 330 0; 
 331 0; 355 0; 356 0; 357 0; 358 0; 
 359 0; 362 0; 364 0; 365 0; 367 0; 
 371 0; 373 0; 375 0; 376 0; 377 0; 
 379 0; 382 0; 383 0; 387 0; 390 0; 
 391 0; 392 0; 393 0; 394 0; 395 0; 
 408 0; 432 0; 446 0; 453 0; 459 0; 
 460 0; 463 0; 464 0; 465 0; 469 0; 
 471 0; 473 0; 474 0; 475 0; 479 0; 
 481 0; 482 0; 484 0; 485 0; 487 0; 
 489 0; 490 0; 492 0; 493 0; 494 0; 
 495 0; 510 0; 520 0; 521 0; 522 0; 
 532 0; 545 0; 598 0; 

Name: M000000_A142015-101-xxx_NA_413856,78_PRED_MDN35_FAME_Cysteine_4TMS
Synon: MST N: Cysteine_4TMS
Synon: RI: 413856,78
Synon: RI MDN35 FAME: PRED
Synon: MST: A142015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A142015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0e591820-7313-4ac2-8a71-996ed913f481.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 430
Num Peaks: 60
 70 11; 71 11; 72 75; 76 11; 77 71; 
 84 15; 85 8; 86 233; 87 15; 89 722; 
 90 60; 91 34; 99 102; 100 26; 101 8; 
 103 15; 105 15; 107 4; 108 8; 110 105; 
 115 15; 116 8; 117 45; 119 11; 130 34; 
 131 98; 132 19; 133 139; 134 90; 135 15; 
 150 11; 154 15; 163 150; 164 23; 165 15; 
 172 11; 175 11; 177 30; 178 4; 190 19; 
 191 11; 200 289; 201 38; 202 11; 219 15; 
 221 19; 248 1000; 249 192; 250 83; 251 19; 
 252 4; 256 4; 285 203; 286 30; 295 8; 
 307 83; 308 19; 322 8; 323 26; 324 8; 

Name: M000000_A142016-101-xxx_NA_414029,34_PRED_MDN35_FAME_Unknown#bth-pae-028
Synon: MST N: Unknown#bth-pae-028
Synon: RI: 414029,34
Synon: RI MDN35 FAME: PRED
Synon: MST: A142016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A142016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/eefae11a-42ad-497e-b6c6-61e00d1278d1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 431
Num Peaks: 51
 70 22; 71 8; 86 226; 87 25; 88 11; 
 89 8; 100 202; 101 52; 102 16; 103 38; 
 104 5; 105 5; 114 12; 116 22; 117 68; 
 118 10; 131 68; 133 93; 134 14; 135 8; 
 144 46; 145 5; 150 7; 160 8; 162 4; 
 163 3; 174 348; 175 57; 176 27; 177 3; 
 178 1; 188 11; 190 72; 191 12; 192 5; 
 203 4; 205 8; 216 12; 218 1000; 219 181; 
 220 78; 231 119; 232 33; 233 11; 234 3; 
 278 4; 306 217; 307 56; 308 27; 309 3; 
 321 5; 

Name: M000102_A143001-101-xxx_NA_417858,59_PRED_MDN35_FAME_Glutaric acid (2TMS)
Synon: MST N: Glutaric acid (2TMS)
Synon: RI: 417858,59
Synon: RI MDN35 FAME: PRED
Synon: MST: A143001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A143001-101-xxx_
Synon: MST SEL MASS: 158|261|233|116|186
Synon: METB: M000102_no_preferred
Synon: METB N: 1,3-Propanedicarboxylic acid
Synon: METB N: 1,5-pentanedioic acid
Synon: METB N: glutaric acid
Synon: METB N: Glutaric acid
Synon: METB N: Glutarsaeure
Synon: METB N: pentanedioic acid
Synon: METB CAS: 110-94-1
Synon: METB KEGG: C00489
Synon: METB MAPMAN: Glutarate
Synon: METB InChI: InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
Synon: METB InChIKey: JFCQEDHGNNZCLN-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Dicarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/425775a4-b723-4e43-9c62-ee499b6bd69f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H24O4Si2
MW: 276,477
CAS#: 55494-07-0
Comment: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 437
Num Peaks: 82
 70 80; 71 165; 72 424; 76 197; 77 175; 
 83 39; 85 247; 86 97; 87 43; 88 96; 
 89 100; 90 19; 91 7; 95 28; 97 620; 
 98 53; 99 96; 100 98; 101 206; 102 55; 
 103 109; 104 27; 105 26; 109 8; 111 21; 
 113 61; 114 21; 115 106; 116 533; 117 266; 
 118 46; 119 45; 123 70; 124 14; 127 69; 
 128 59; 129 848; 130 341; 131 161; 132 46; 
 133 300; 134 47; 135 31; 142 36; 143 82; 
 144 72; 145 87; 146 22; 150 83; 151 51; 
 158 1000; 159 259; 160 62; 161 13; 162 45; 
 163 26; 164 8; 171 41; 172 13; 173 9; 
 186 332; 187 155; 188 36; 189 110; 190 23; 
 191 24; 201 14; 203 282; 204 331; 205 97; 
 206 28; 217 32; 218 18; 219 19; 233 326; 
 234 90; 235 34; 236 11; 261 905; 262 193; 
 263 86; 264 12; 

Name: M000000_A143002-101-xxx_NA_412772,53_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 412772,53
Synon: RI MDN35 FAME: PRED
Synon: MST: A143002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A143002-101-xxx_
Synon: MST SEL MASS: 174|156|154|100|102
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3dd5cd2f-352d-4acf-accc-b5b6d7bac5c9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 438
Num Peaks: 22
 72 17; 86 557; 87 46; 89 93; 99 24; 
 100 294; 101 52; 102 37; 113 58; 114 9; 
 130 95; 154 96; 155 82; 156 211; 174 1000; 
 175 171; 176 66; 177 7; 186 7; 219 34; 
 227 41; 244 8; 

Name: M000000_A143003-101-xxx_NA_418375,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 418375,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A143003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A143003-101-xxx_
Synon: MST SEL MASS: 174|154|156|102|100
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f6a88d9f-29ce-44c8-a1c8-4ee014fd4701.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 439
Num Peaks: 44
 71 63; 82 128; 83 66; 84 31; 85 47; 
 86 530; 87 73; 88 38; 89 101; 90 14; 
 98 39; 99 37; 100 275; 101 50; 102 261; 
 103 75; 112 29; 113 59; 114 41; 115 32; 
 116 52; 117 45; 126 30; 128 50; 130 128; 
 131 108; 144 20; 146 21; 154 590; 155 137; 
 156 219; 157 48; 158 29; 172 56; 174 1000; 
 175 168; 176 73; 186 59; 187 13; 188 14; 
 200 15; 201 26; 227 75; 243 31; 

Name: M000730_A143004-101-xxx_NA_409079,97_PRED_MDN35_FAME_Butanoic acid, 2,4-dihydroxy- (3TMS)
Synon: MST N: Butanoic acid, 2,4-dihydroxy- (3TMS)
Synon: RI: 409079,97
Synon: RI MDN35 FAME: PRED
Synon: MST: A143004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A143004-101-xxx_
Synon: MST SEL MASS: 219|321|203|103|147
Synon: METB: M000730_NA_preferred
Synon: METB N: Butanoic acid, 2,4-dihydroxy-
Synon: METB InChI: InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
Synon: METB InChIKey: UFYGCFHQAXXBCF-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b76373c6-6f8d-4d61-aeb8-3ce9dc890dc5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H32O4Si3
MW: 336,648
CAS#: 55191-52-1
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 440
Num Peaks: 32
 72 32; 76 33; 77 35; 78 15; 79 88; 
 85 22; 87 32; 88 22; 89 31; 99 10; 
 101 54; 103 1000; 104 255; 105 52; 115 30; 
 116 58; 117 81; 129 131; 130 87; 131 127; 
 133 107; 135 14; 177 23; 189 18; 190 16; 
 203 33; 207 8; 219 262; 220 76; 221 61; 
 291 9; 321 22; 

Name: M000228_A143005-101-xxx_NA_419403,34_PRED_MDN35_FAME_Butyric acid, 2-amino-, DL- (3TMS) (Derivate not found)
Synon: MST N: Butyric acid, 2-amino-, DL- (3TMS) (Derivate not found)
Synon: RI: 419403,34
Synon: RI MDN35 FAME: PRED
Synon: MST: A143005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A143005-101-xxx_
Synon: MST SEL MASS: 202|276|304|114|246
Synon: METB: M000228_L-_preferred
Synon: METB N: (-)-2-aminobutyric acid
Synon: METB N: (2S)-2-aminobutanoic acid
Synon: METB N: (S)-2-Aminobutanoate
Synon: METB N: (S)-2-Aminobutanoic acid
Synon: METB N: (S)-2-Aminobutyric acid
Synon: METB N: 2-aminobutanoic acid
Synon: METB N: 2-Aminobutyrate
Synon: METB N: 2-aminobutyric acid
Synon: METB N: 2-Aminobutyric acid
Synon: METB N: 2-amino-n-butyric acid
Synon: METB N: AABA
Synon: METB N: alpha-aminobutyric acid
Synon: METB N: alpha-amino-n-butyric acid
Synon: METB N: Butanoic acid, 2-amino-
Synon: METB N: Butyric acid, 2-amino-
Synon: METB N: butyrine
Synon: METB N: DL-2-Aminobutyric acid
Synon: METB N: L-(+)-2-aminobutyric acid
Synon: METB N: L-2-Aminobuttersaeure
Synon: METB N: L-2-aminobutyric acid
Synon: METB N: L-alpha-aminobutyric acid
Synon: METB N: L-alpha-Aminobutyric acid
Synon: METB N: L-alpha-amino-n-butyric acid
Synon: METB N: L-butyrine
Synon: METB CAS: 1492-24-6
Synon: METB KEGG: C01234
Synon: METB MAPMAN: 2-Aminobutyrate
Synon: METB InChI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Synon: METB InChIKey: QWCKQJZIFLGMSD-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000228_DL-_correct
Synon: METB N: (-)-2-aminobutyric acid
Synon: METB N: (2S)-2-aminobutanoic acid
Synon: METB N: (S)-2-Aminobutanoate
Synon: METB N: (S)-2-Aminobutanoic acid
Synon: METB N: (S)-2-Aminobutyric acid
Synon: METB N: 2-aminobutanoic acid
Synon: METB N: 2-Aminobutyrate
Synon: METB N: 2-aminobutyric acid
Synon: METB N: 2-Aminobutyric acid
Synon: METB N: 2-amino-n-butyric acid
Synon: METB N: AABA
Synon: METB N: alpha-aminobutyric acid
Synon: METB N: alpha-amino-n-butyric acid
Synon: METB N: Butanoic acid, 2-amino-
Synon: METB N: Butyric acid, 2-amino-
Synon: METB N: butyrine
Synon: METB N: DL-2-Aminobutyric acid
Synon: METB N: L-(+)-2-aminobutyric acid
Synon: METB N: L-2-Aminobuttersaeure
Synon: METB N: L-2-aminobutyric acid
Synon: METB N: L-alpha-aminobutyric acid
Synon: METB N: L-alpha-Aminobutyric acid
Synon: METB N: L-alpha-amino-n-butyric acid
Synon: METB N: L-butyrine
Synon: METB CAS: 2835-81-6
Synon: METB KEGG: C01234
Synon: METB MAPMAN: 2-Aminobutyrate
Synon: METB InChI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
Synon: METB InChIKey: QWCKQJZIFLGMSD-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/68e241a5-af24-44c2-bfcc-0184dfac879a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H33NO2Si3
MW: 319,663
CAS#: 55649-90-6
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 441
Num Peaks: 88
 70 10; 71 3; 76 6; 77 16; 78 1; 
 79 2; 84 13; 85 15; 86 22; 87 10; 
 89 3; 95 2; 98 12; 99 15; 100 54; 
 101 12; 102 9; 103 18; 104 4; 105 4; 
 106 1; 112 29; 114 435; 115 99; 116 41; 
 117 26; 118 6; 119 13; 120 2; 128 177; 
 129 41; 130 98; 131 61; 132 9; 133 155; 
 134 21; 135 12; 142 5; 143 3; 144 5; 
 145 6; 150 4; 156 5; 158 21; 159 7; 
 160 8; 161 4; 170 5; 172 55; 173 11; 
 174 12; 175 10; 186 33; 187 11; 188 24; 
 189 16; 191 23; 192 5; 193 3; 202 1000; 
 203 214; 204 163; 205 56; 206 12; 207 5; 
 214 9; 216 22; 217 6; 218 4; 232 4; 
 246 22; 247 5; 248 4; 260 5; 276 243; 
 277 89; 278 42; 279 8; 280 2; 288 4; 
 290 10; 291 4; 292 2; 304 64; 305 18; 
 306 9; 307 2; 319 2; 

Name: M000240_A143006-101-xxx_NA_396111,84_TRUE_MDN35_FAME_Cyclopropanecarboxylic acid, 1-amino- (3TMS)
Synon: MST N: Cyclopropanecarboxylic acid, 1-amino- (3TMS)
Synon: RI: 396111,84
Synon: RI MDN35 FAME: TRUE
Synon: MST: A143006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A143006-101-xxx_
Synon: MST SEL MASS: 172|274|289|302|190
Synon: METB: M000240_no_preferred
Synon: METB N: 1-aminocyclopropane-1-carboxylic acid
Synon: METB N: 1-Aminocyclopropane-1-carboxylic acid
Synon: METB N: 1-aminocyclopropanecarboxylic acid
Synon: METB N: 1-Aminocyclopropanecarboxylic acid
Synon: METB N: 1-Aminocyclopropanecarboxylic acid hydrochloride
Synon: METB N: ACPC
Synon: METB N: Cyclopropanecarboxylic acid, 1-amino-
Synon: METB CAS: 22059-21-8
Synon: METB KEGG: C01234
Synon: METB MAPMAN: 1-Aminocyclopropanecarboxylate
Synon: METB InChI: InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
Synon: METB InChIKey: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4f2a5bb3-e41d-4ffa-91d2-6299152fabe5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H31NO2Si3
MW: 317,648
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 442
Num Peaks: 84
 70 61; 71 32; 72 218; 76 13; 83 13; 
 84 180; 85 40; 86 26; 87 26; 98 34; 
 99 16; 100 30; 101 13; 102 11; 103 29; 
 105 10; 112 51; 113 82; 114 14; 115 28; 
 116 18; 117 43; 119 8; 126 38; 127 59; 
 128 151; 129 35; 130 49; 131 234; 132 45; 
 133 213; 134 26; 135 11; 142 7; 150 13; 
 151 6; 156 6; 157 13; 158 34; 159 9; 
 162 3; 170 24; 172 1000; 173 231; 174 101; 
 175 95; 176 15; 177 8; 184 6; 186 23; 
 187 7; 188 5; 189 7; 190 359; 191 65; 
 192 26; 200 46; 201 13; 202 13; 203 13; 
 204 40; 205 10; 206 5; 214 32; 215 6; 
 216 11; 218 16; 219 6; 220 6; 221 7; 
 246 7; 247 5; 274 186; 275 54; 276 22; 
 277 5; 289 135; 290 37; 291 16; 292 4; 
 302 56; 303 20; 304 9; 317 13; 

Name: M000736_A143007-101-xxx_NA_418545,28_PRED_MDN35_FAME_Undecanoic acid methyl ester, n-
Synon: MST N: Undecanoic acid methyl ester, n-
Synon: RI: 418545,28
Synon: RI MDN35 FAME: PRED
Synon: MST: A143007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A143007-101-xxx_
Synon: MST SEL MASS: 74|87|143|169|200
Synon: METB: M000736_n-_preferred
Synon: METB N: C11acidMeO
Synon: METB N: Undecanoic acid methyl ester
Synon: METB N: Undecanoic acid methyl ester, n-
Synon: METB N: Undecanoic acid, methyl ester
Synon: METB CAS: 1731-86-8
Synon: METB InChI: InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-11H2,1-2H3
Synon: METB InChIKey: XPQPWPZFBULGKT-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/deac80c5-3b50-43fb-804f-80ac87aff00b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H24O2
MW: 200,318
CAS#: 1731-86-8
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 443
Num Peaks: 27
 70 30; 71 48; 76 13; 81 27; 82 15; 
 83 91; 84 62; 85 42; 87 1000; 88 88; 
 95 34; 97 56; 98 45; 101 113; 102 10; 
 111 13; 115 55; 116 10; 124 9; 129 105; 
 130 10; 143 240; 157 184; 158 17; 169 141; 
 171 53; 200 35; 

Name: M000000_A143010-101-xxx_NA_422520,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 422520,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A143010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A143010-101-xxx_
Synon: MST SEL MASS: 117|233|257|191|335
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/92a268ea-c5cf-4992-8c77-369a237f6286.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 444
Num Peaks: 32
 70 30; 76 20; 77 20; 79 90; 89 40; 
 99 40; 100 50; 101 30; 102 20; 117 1000; 
 118 90; 119 40; 127 10; 130 109; 131 50; 
 133 60; 143 10; 144 10; 160 169; 161 20; 
 171 10; 189 10; 191 40; 217 20; 220 20; 
 221 10; 233 40; 234 20; 242 20; 245 40; 
 257 30; 335 10; 

Name: M000908_A143011-101-xxx_NA_398036,31_TRUE_MDN35_FAME_Norvaline, 3-hydroxy- (3TMS)
Synon: MST N: Norvaline, 3-hydroxy- (3TMS)
Synon: RI: 398036,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A143011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A143011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000908_NA_correct
Synon: METB N: (S)-2-Amino-3-hydroxy-pentanoic acid
Synon: METB N: Norvaline, 3-hydroxy-
Synon: METB KEGG: C05147
Synon: METB InChI: InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3?,4-/m0/s1
Synon: METB InChIKey: LGVJIYCMHMKTPB-BKLSDQPFSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b0ea70b9-f929-4fbd-9ed7-2923cc4e8333.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H35NO3Si3
MW: 349,689
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 445
Num Peaks: 245
 70 46; 71 21; 72 75; 76 37; 77 20; 
 80 3; 81 3; 82 5; 83 8; 84 18; 
 85 42; 86 73; 87 44; 88 12; 89 9; 
 90 23; 91 20; 92 3; 93 1; 94 1; 
 95 2; 96 5; 97 5; 98 27; 99 28; 
 100 307; 101 678; 102 110; 103 63; 104 8; 
 105 11; 106 2; 107 1; 108 1; 109 1; 
 110 5; 111 3; 112 10; 113 10; 114 17; 
 115 101; 116 25; 117 37; 118 14; 119 21; 
 120 4; 121 2; 122 1; 123 1; 124 1; 
 125 2; 126 13; 127 7; 128 71; 129 194; 
 130 65; 131 1000; 132 231; 133 185; 134 33; 
 135 15; 136 3; 137 1; 138 1; 139 1; 
 140 3; 141 3; 142 157; 143 64; 144 54; 
 145 46; 146 24; 150 8; 151 3; 152 1; 
 153 1; 154 3; 155 2; 156 3; 157 3; 
 158 18; 159 35; 160 35; 161 10; 162 6; 
 163 9; 164 3; 165 1; 166 1; 167 1; 
 168 1; 169 1; 170 9; 171 3; 172 22; 
 173 6; 174 22; 175 6; 176 10; 177 17; 
 178 4; 179 2; 180 1; 181 1; 182 1; 
 183 1; 184 1; 185 1; 186 2; 187 4; 
 188 9; 189 7; 190 7; 191 20; 192 5; 
 193 2; 194 1; 195 1; 196 1; 197 1; 
 198 1; 199 1; 200 9; 201 3; 202 11; 
 203 61; 204 27; 205 10; 206 4; 207 2; 
 208 1; 209 1; 210 1; 211 1; 212 1; 
 213 1; 214 1; 215 1; 216 50; 217 21; 
 218 149; 219 475; 220 108; 221 62; 222 11; 
 223 4; 224 1; 225 1; 226 1; 227 1; 
 228 2; 229 1; 230 5; 231 5; 232 310; 
 233 70; 234 30; 235 5; 236 1; 237 1; 
 238 1; 239 1; 240 0; 241 0; 242 0; 
 243 0; 244 12; 245 4; 246 7; 247 2; 
 248 8; 249 3; 250 2; 251 1; 252 0; 
 253 0; 258 0; 259 0; 260 1; 261 0; 
 262 0; 263 0; 264 0; 265 0; 266 0; 
 267 0; 268 0; 271 0; 274 0; 275 0; 
 276 4; 277 2; 278 1; 279 0; 280 0; 
 281 0; 288 0; 289 0; 290 2; 291 200; 
 292 61; 293 32; 294 7; 295 2; 296 0; 
 297 0; 298 0; 299 0; 302 0; 303 0; 
 304 1; 305 1; 306 52; 307 19; 308 9; 
 309 2; 310 1; 311 0; 312 0; 316 0; 
 318 0; 319 0; 320 9; 321 3; 322 1; 
 323 0; 324 0; 325 0; 326 0; 327 0; 
 328 0; 332 0; 333 0; 334 25; 335 8; 
 336 4; 337 1; 338 0; 348 0; 349 0; 
 350 0; 354 0; 374 0; 519 0; 552 0; 

Name: M000849_A143012-101-xxx_NA_431216,28_TRUE_MDN35_FAME_Phenol, 2-amino- (2TMS)
Synon: MST N: Phenol, 2-amino- (2TMS)
Synon: RI: 431216,28
Synon: RI MDN35 FAME: TRUE
Synon: MST: A143012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A143012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000849_no_correct
Synon: METB N: 2-Aminobenzenol
Synon: METB N: 2-aminophenol
Synon: METB N: 2-Aminophenol
Synon: METB N: 2-Hydroxyaniline
Synon: METB N: o-Aminophenol
Synon: METB N: o-hydroxyaniline
Synon: METB N: Pestanal
Synon: METB N: Phenol, 2-amino-
Synon: METB CAS: 95-55-6
Synon: METB KEGG: C01987
Synon: METB InChI: InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
Synon: METB InChIKey: CDAWCLOXVUBKRW-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/be99ed91-571e-4cc8-b8c0-3660aaf3ac38.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H23NOSi2
MW: 253,488
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 446
Num Peaks: 194
 70 32; 71 22; 72 39; 76 26; 77 63; 
 78 32; 79 37; 80 26; 81 13; 82 7; 
 83 22; 84 36; 85 15; 86 14; 87 14; 
 88 6; 89 16; 90 13; 91 94; 92 42; 
 93 21; 94 9; 95 16; 96 8; 97 9; 
 98 4; 99 4; 100 14; 101 6; 102 17; 
 103 20; 104 26; 105 33; 106 67; 107 25; 
 108 13; 109 11; 110 6; 111 5; 112 2; 
 113 4; 114 2; 115 15; 116 5; 117 16; 
 118 17; 119 23; 120 25; 121 20; 122 7; 
 123 5; 124 2; 125 1; 126 1; 127 1; 
 128 2; 129 2; 130 7; 131 35; 132 36; 
 133 22; 134 41; 135 435; 136 82; 137 27; 
 138 4; 139 1; 140 1; 141 2; 142 1; 
 143 2; 144 2; 145 5; 146 21; 150 1000; 
 151 136; 152 46; 153 7; 154 2; 155 2; 
 156 1; 157 1; 158 4; 159 2; 160 9; 
 161 4; 162 21; 163 10; 164 40; 165 157; 
 166 41; 167 10; 168 2; 169 1; 170 1; 
 171 1; 172 1; 173 1; 174 3; 175 2; 
 176 6; 177 3; 178 43; 179 16; 180 35; 
 181 17; 182 4; 183 1; 184 0; 185 0; 
 186 0; 187 0; 188 2; 189 1; 190 5; 
 191 3; 192 7; 193 8; 194 11; 195 4; 
 196 2; 197 1; 198 0; 199 0; 200 0; 
 201 0; 202 2; 203 1; 204 4; 205 3; 
 206 5; 207 3; 208 13; 209 5; 210 2; 
 211 1; 212 0; 213 0; 214 0; 215 0; 
 216 0; 217 0; 218 5; 219 2; 220 10; 
 221 3; 222 38; 223 11; 224 4; 225 1; 
 226 0; 228 0; 229 0; 230 0; 232 1; 
 233 0; 234 1; 235 1; 236 7; 237 6; 
 238 137; 239 47; 240 16; 241 3; 242 1; 
 243 1; 244 2; 245 2; 246 3; 247 3; 
 248 3; 249 3; 250 2; 251 2; 252 9; 
 253 863; 254 212; 255 85; 256 14; 257 3; 
 258 0; 259 0; 260 0; 261 0; 262 0; 
 269 0; 271 0; 272 0; 273 0; 274 0; 
 286 0; 287 0; 288 0; 551 0; 

Name: M000924_A143013-101-xxx_NA_423712,72_TRUE_MDN35_FAME_Benzylamine (2TMS)
Synon: MST N: Benzylamine (2TMS)
Synon: RI: 423712,72
Synon: RI MDN35 FAME: TRUE
Synon: MST: A143013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A143013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000924_NA_correct
Synon: METB N: (aminomethyl)benzene
Synon: METB N: (phenylmethyl)amine
Synon: METB N: 1-phenylmethanamine
Synon: METB N: alpha-aminotoluene
Synon: METB N: Benzenemethanamine
Synon: METB N: benzylamine
Synon: METB N: Benzylamine
Synon: METB N: monobenzylamine
Synon: METB N: N-benzylamine
Synon: METB N: omega-aminotoluene
Synon: METB KEGG: C15562
Synon: METB InChI: InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
Synon: METB InChIKey: WGQKYBSKWIADBV-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3e2f9fbc-9870-4c8a-adf1-958efb50c170.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H25NSi2
MW: 251,516
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 447
Num Peaks: 301
 70 125; 71 58; 72 100; 76 36; 77 80; 
 78 27; 79 41; 80 2; 81 14; 82 17; 
 83 35; 84 28; 85 64; 86 493; 87 49; 
 88 25; 89 40; 90 13; 91 650; 92 61; 
 93 35; 94 5; 95 11; 96 2; 97 4; 
 98 2; 99 32; 100 389; 101 54; 102 48; 
 103 52; 104 26; 105 89; 106 13; 107 63; 
 108 11; 109 14; 110 8; 111 14; 112 7; 
 113 44; 114 49; 115 32; 116 35; 117 50; 
 118 10; 119 47; 120 13; 121 101; 122 14; 
 123 5; 124 3; 125 2; 126 5; 128 4; 
 129 6; 130 320; 131 78; 132 66; 133 26; 
 134 13; 135 567; 136 80; 137 22; 138 4; 
 140 4; 142 2; 144 4; 145 14; 146 42; 
 150 22; 151 4; 152 3; 153 2; 155 4; 
 157 3; 158 5; 159 6; 160 11; 161 14; 
 162 1000; 163 156; 164 55; 165 8; 166 4; 
 167 4; 168 1; 172 13; 173 5; 174 192; 
 175 39; 176 25; 177 23; 178 29; 179 10; 
 180 2; 185 2; 188 5; 189 6; 190 6; 
 191 13; 192 11; 193 14; 194 7; 195 1; 
 197 2; 198 1; 202 5; 203 1; 204 2; 
 206 8; 210 3; 212 4; 213 2; 214 2; 
 215 2; 217 1; 218 3; 219 1; 220 26; 
 221 7; 222 5; 225 1; 226 1; 227 2; 
 234 19; 235 8; 236 697; 237 178; 238 67; 
 239 11; 240 9; 241 3; 242 3; 243 2; 
 244 3; 245 3; 246 1; 250 3; 251 108; 
 252 26; 253 14; 254 6; 255 3; 257 2; 
 258 3; 260 1; 265 3; 266 2; 268 5; 
 270 4; 272 5; 273 4; 274 1; 275 4; 
 277 1; 279 1; 282 1; 283 4; 284 4; 
 286 0; 287 6; 288 1; 289 2; 290 2; 
 297 3; 300 2; 301 3; 302 6; 304 1; 
 305 4; 306 2; 307 2; 309 4; 312 2; 
 314 3; 318 4; 320 1; 321 1; 325 3; 
 329 3; 331 2; 333 4; 335 2; 337 3; 
 340 1; 344 5; 347 2; 348 3; 349 1; 
 363 1; 366 3; 367 4; 373 2; 377 2; 
 380 0; 382 3; 383 2; 384 4; 385 3; 
 386 4; 388 3; 390 3; 392 3; 396 4; 
 398 3; 400 4; 401 2; 402 2; 403 4; 
 404 5; 409 3; 410 2; 411 2; 413 2; 
 417 3; 418 7; 421 1; 422 3; 423 2; 
 424 1; 433 2; 440 3; 444 2; 445 2; 
 446 1; 452 5; 453 1; 455 3; 456 3; 
 460 1; 462 2; 463 1; 464 3; 465 5; 
 466 1; 467 1; 468 2; 469 1; 471 2; 
 473 2; 487 3; 488 3; 490 2; 491 1; 
 492 5; 495 5; 497 2; 498 4; 499 1; 
 500 2; 501 1; 504 2; 505 3; 509 3; 
 510 5; 511 3; 512 1; 513 2; 514 2; 
 518 2; 519 4; 520 0; 522 2; 525 3; 
 530 7; 531 6; 532 2; 535 3; 537 1; 
 539 2; 541 4; 543 3; 544 3; 546 1; 
 547 2; 548 2; 549 1; 552 2; 553 3; 
 561 3; 562 1; 564 2; 569 1; 570 4; 
 572 2; 573 3; 578 2; 579 2; 581 1; 
 583 2; 586 3; 589 2; 590 2; 591 3; 
 594 4; 595 6; 596 2; 598 5; 599 3; 
 600 3; 

Name: M000925_A143014-101-xxx_NA_458769,06_TRUE_MDN35_FAME_Maleamic acid (2TMS) MP
Synon: MST N: Maleamic acid (2TMS) MP
Synon: RI: 458769,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A143014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A143014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000925_NA_correct
Synon: METB N: (2Z)-4-amino-4-oxobut-2-enoic acid
Synon: METB N: (Z)-4-amino-4-oxo-2-butenoic acid
Synon: METB N: maleamic acid
Synon: METB N: Maleamic acid
Synon: METB CAS: 557-24-4
Synon: METB KEGG: C01596
Synon: METB InChI: InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-
Synon: METB InChIKey: FSQQTNAZHBEJLS-UPHRSURJSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/55c8294f-fa7d-4379-8fb1-ecd9b10d2095.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H21NO3Si2
MW: 259,450
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 448
Num Peaks: 175
 70 242; 71 88; 72 417; 76 317; 77 248; 
 78 21; 79 30; 80 603; 81 48; 82 33; 
 83 447; 84 262; 85 168; 86 121; 87 68; 
 88 32; 89 47; 90 8; 91 14; 92 3; 
 93 9; 94 9; 95 8; 96 31; 97 38; 
 98 157; 99 111; 100 349; 101 104; 102 68; 
 103 67; 104 14; 105 28; 106 4; 107 5; 
 108 6; 109 5; 110 81; 111 47; 112 136; 
 113 120; 114 27; 115 146; 116 51; 117 109; 
 118 25; 119 38; 120 6; 121 4; 122 1; 
 123 3; 124 42; 125 22; 126 185; 127 129; 
 128 55; 129 161; 130 39; 131 117; 132 106; 
 133 343; 134 54; 135 31; 136 4; 137 2; 
 138 4; 139 4; 140 19; 141 201; 142 1000; 
 143 194; 144 67; 145 17; 146 34; 150 86; 
 151 33; 152 5; 153 4; 154 716; 155 95; 
 156 49; 157 34; 158 24; 159 12; 160 6; 
 161 3; 162 1; 163 1; 164 1; 167 1; 
 168 16; 169 517; 170 153; 171 50; 172 23; 
 173 15; 174 18; 175 6; 176 2; 177 0; 
 181 0; 182 5; 183 4; 184 9; 185 5; 
 186 7; 187 2; 188 2; 189 1; 190 1; 
 191 1; 192 1; 193 1; 194 1; 195 1; 
 196 2; 197 2; 198 9; 199 5; 200 14; 
 201 17; 202 6; 203 3; 204 1; 205 1; 
 206 1; 207 1; 208 1; 209 1; 210 1; 
 211 1; 212 2; 213 7; 214 69; 215 29; 
 216 28; 217 8; 218 3; 219 1; 220 0; 
 221 0; 226 0; 227 1; 228 507; 229 117; 
 230 50; 231 8; 232 2; 233 1; 234 2; 
 235 3; 236 3; 237 3; 238 2; 239 2; 
 240 3; 242 24; 243 9; 244 971; 245 208; 
 246 93; 247 13; 248 3; 249 0; 258 1; 
 259 51; 260 12; 261 5; 262 1; 263 0; 
 276 0; 277 0; 316 0; 534 0; 551 0; 

Name: M001203_A143018-101-xxx_NA_426664,38_PRED_MDN35_FAME_N-methyl trans-4-hydroxy-L-proline (2S,4R)-4-hydroxy-1-methyl pyrrolidine-2-carboxylic acid (2TMS)
Synon: MST N: N-methyl trans-4-hydroxy-L-proline (2S,4R)-4-hydroxy-1-methyl pyrrolidine-2-carboxylic acid (2TMS)
Synon: RI: 426664,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A143018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A143018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001203_NA_correct
Synon: METB N: N-methyl trans-4-hydroxy-L-proline (2S,4R)-4-hydroxy-1-methyl pyrrolidine-2-carboxylic acid
Synon: METB InChI: InChI=1S/C12H20N2O5/c1-13-5-7(15)3-10(13)12(18)19-8-4-9(11(16)17)14(2)6-8/h7-10,15H,3-6H2,1-2H3,(H,16,17)/t7-,8-,9+,10+/m1/s1
Synon: METB InChIKey: UHMOGBXQYJLCHX-IMSYWVGJSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/32981093-afb5-4530-8720-2aaf541f7066.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H36N2O5Si2
MW: 416,660
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 449
Num Peaks: 272
 70 17; 71 10; 72 9; 76 12; 77 21; 
 78 5; 79 3; 80 30; 81 26; 82 1000; 
 83 66; 84 14; 85 8; 86 6; 87 4; 
 88 2; 89 4; 90 1; 91 1; 92 1; 
 93 1; 94 3; 95 1; 96 2; 97 2; 
 98 8; 99 10; 100 8; 101 26; 102 5; 
 103 11; 104 1; 105 3; 106 1; 107 1; 
 108 7; 109 2; 110 2; 111 2; 112 3; 
 113 4; 114 12; 115 10; 116 8; 117 4; 
 118 1; 119 2; 120 0; 121 0; 122 0; 
 123 0; 124 2; 125 1; 126 7; 127 2; 
 128 4; 129 27; 130 41; 131 8; 132 3; 
 133 10; 134 2; 135 1; 136 1; 137 0; 
 138 11; 139 2; 140 3; 141 1; 142 7; 
 143 2; 144 5; 145 2; 146 1; 150 0; 
 151 0; 152 1; 153 0; 154 2; 155 1; 
 156 6; 157 1; 158 6; 159 1; 160 1; 
 161 0; 162 0; 163 0; 164 0; 165 0; 
 166 0; 167 0; 168 0; 169 1; 170 11; 
 171 4; 172 472; 173 70; 174 22; 175 2; 
 176 0; 177 0; 178 0; 179 0; 180 0; 
 181 0; 182 3; 183 0; 184 1; 185 0; 
 186 0; 187 0; 188 0; 189 0; 190 0; 
 191 0; 192 0; 194 0; 195 0; 196 0; 
 197 2; 198 1; 199 0; 200 2; 201 1; 
 202 0; 203 0; 204 0; 205 0; 206 0; 
 207 0; 208 0; 209 0; 210 0; 211 0; 
 212 0; 213 0; 214 0; 215 0; 216 0; 
 217 0; 218 0; 219 0; 220 0; 221 0; 
 222 0; 223 0; 224 0; 225 0; 226 0; 
 227 0; 228 0; 229 0; 230 1; 231 0; 
 232 0; 233 0; 234 0; 235 0; 236 0; 
 237 0; 240 0; 241 0; 242 0; 243 0; 
 244 0; 245 0; 246 0; 247 0; 248 0; 
 249 0; 250 0; 254 0; 255 0; 256 0; 
 257 0; 258 0; 259 0; 260 0; 261 0; 
 262 0; 266 0; 268 0; 269 0; 270 0; 
 271 0; 272 0; 273 0; 274 26; 275 6; 
 276 2; 277 0; 278 0; 279 0; 280 0; 
 281 0; 282 0; 284 0; 285 0; 286 0; 
 287 0; 288 0; 289 0; 290 0; 291 0; 
 292 0; 293 0; 294 0; 295 0; 303 0; 
 304 0; 305 0; 306 0; 307 0; 319 0; 
 320 0; 321 0; 322 0; 333 0; 334 0; 
 335 0; 336 0; 337 0; 348 0; 351 0; 
 362 0; 364 0; 365 0; 379 0; 380 0; 
 381 0; 382 0; 393 0; 417 0; 430 0; 
 448 0; 458 0; 469 0; 478 0; 491 0; 
 493 0; 494 0; 498 0; 499 0; 511 0; 
 513 0; 520 0; 521 0; 526 0; 529 0; 
 530 0; 536 0; 538 0; 541 0; 550 0; 
 551 0; 555 0; 556 0; 559 0; 561 0; 
 563 0; 566 0; 568 0; 569 0; 574 0; 
 577 0; 578 0; 582 0; 585 0; 593 0; 
 594 0; 596 0; 

Name: M000000_A143019-101-xxx_NA_423500,41_PRED_MDN35_FAME_Unknown#sst-cgl-024
Synon: MST N: Unknown#sst-cgl-024
Synon: RI: 423500,41
Synon: RI MDN35 FAME: PRED
Synon: MST: A143019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A143019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0d683177-283c-4d77-a5f6-3011640db23d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 450
Num Peaks: 94
 70 19; 71 16; 72 43; 76 10; 77 7; 
 78 3; 80 6; 81 14; 82 10; 83 23; 
 84 67; 85 74; 86 33; 87 46; 88 6; 
 89 6; 92 7; 94 17; 95 4; 96 9; 
 97 11; 98 17; 99 71; 100 70; 101 64; 
 102 6; 103 14; 105 6; 106 3; 107 14; 
 110 7; 111 9; 112 31; 113 181; 114 27; 
 115 1000; 116 88; 117 33; 119 9; 120 3; 
 121 19; 124 37; 125 6; 126 13; 127 7; 
 128 4; 129 16; 130 197; 131 68; 132 16; 
 133 104; 134 17; 135 11; 138 3; 140 141; 
 141 19; 142 11; 143 7; 145 3; 150 9; 
 151 3; 154 6; 155 16; 156 29; 157 20; 
 158 10; 159 7; 168 4; 169 3; 170 3; 
 171 3; 172 90; 173 19; 174 7; 175 1; 
 182 6; 183 4; 184 4; 188 3; 198 3; 
 212 4; 214 297; 215 57; 216 27; 217 4; 
 229 7; 230 58; 231 13; 232 4; 233 1; 
 258 863; 259 184; 260 77; 261 10; 

Name: M000000_A143020-101-xxx_NA_422933,25_PRED_MDN35_FAME_2-Hydroxydecanoic_acid_1MeO
Synon: MST N: 2-Hydroxydecanoic_acid_1MeO
Synon: RI: 422933,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A143020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A143020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e4b0d631-84c2-4935-aba4-e197dde90628.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 451
Num Peaks: 86
 70 125; 71 91; 72 8; 77 6; 79 17; 
 81 89; 82 58; 83 1000; 85 40; 87 62; 
 89 42; 90 439; 93 4; 95 73; 96 31; 
 97 79; 98 17; 100 15; 103 100; 104 19; 
 105 2; 106 2; 109 15; 111 10; 113 71; 
 114 37; 116 4; 119 4; 121 2; 125 83; 
 127 125; 128 12; 129 4; 131 6; 132 2; 
 139 4; 143 690; 144 71; 152 12; 157 19; 
 160 4; 164 4; 173 6; 177 2; 182 4; 
 186 2; 194 4; 200 2; 202 4; 207 12; 
 214 2; 220 2; 221 4; 239 2; 242 2; 
 246 2; 247 2; 251 2; 283 2; 289 2; 
 297 2; 301 4; 305 2; 336 2; 337 2; 
 342 2; 398 2; 401 2; 403 2; 404 2; 
 406 2; 424 2; 447 2; 451 2; 460 2; 
 469 2; 474 2; 482 2; 503 2; 507 2; 
 509 2; 513 2; 519 2; 533 2; 554 2; 
 566 2; 

Name: M001227_A143025-101-xxx_NA_426069,03_PRED_MDN35_FAME_Glycinamide (2TMS) BP2
Synon: MST N: Glycinamide (2TMS) BP2
Synon: RI: 426069,03
Synon: RI MDN35 FAME: PRED
Synon: MST: A143025-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A143025-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001227_NA_correct
Synon: METB N: 2-aminoacetamide
Synon: METB N: 2-Aminoacetamide
Synon: METB N: AMINOMETHYLAMIDE
Synon: METB N: Glycinamid
Synon: METB N: glycinamide
Synon: METB N: Glycinamide
Synon: METB N: glycine amide
Synon: METB InChI: InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)
Synon: METB InChIKey: BEBCJVAWIBVWNZ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9697f572-d974-4a44-af91-fec0d296abff.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 456
Num Peaks: 382
 70 104; 71 46; 72 86; 76 30; 77 1; 
 80 1; 81 15; 83 20; 85 29; 86 1000; 
 87 196; 88 96; 89 31; 90 19; 91 12; 
 93 2; 94 43; 95 7; 96 5; 97 6; 
 98 2; 99 27; 100 449; 101 77; 102 225; 
 103 58; 104 31; 105 6; 106 13; 107 5; 
 108 7; 109 17; 111 7; 112 25; 113 45; 
 114 50; 115 83; 116 68; 117 77; 118 19; 
 119 22; 121 11; 122 18; 123 6; 124 14; 
 125 2; 126 13; 128 7; 129 25; 130 122; 
 131 61; 132 89; 133 77; 134 13; 135 2; 
 138 15; 139 2; 140 11; 143 14; 144 55; 
 145 10; 146 482; 150 14; 151 10; 152 7; 
 153 1; 154 2; 155 1; 156 4; 157 21; 
 158 40; 159 27; 160 18; 161 12; 162 7; 
 163 17; 166 4; 167 5; 168 9; 170 4; 
 171 10; 172 15; 174 978; 175 221; 176 102; 
 177 43; 180 12; 181 2; 182 2; 183 2; 
 184 6; 185 9; 187 108; 188 15; 189 10; 
 190 12; 192 17; 194 6; 195 12; 196 3; 
 197 2; 198 5; 199 10; 200 8; 201 10; 
 202 9; 203 264; 204 63; 205 36; 206 16; 
 207 0; 208 7; 209 3; 210 7; 211 7; 
 212 5; 213 8; 214 1; 215 12; 216 1; 
 217 7; 218 1; 219 3; 220 7; 221 3; 
 224 5; 225 6; 226 3; 227 5; 229 7; 
 233 18; 234 7; 235 3; 236 1; 237 11; 
 238 4; 240 16; 241 7; 243 10; 245 5; 
 247 5; 248 5; 249 9; 251 0; 252 6; 
 254 11; 256 9; 257 2; 258 7; 259 17; 
 261 9; 262 10; 263 5; 264 1; 266 11; 
 269 6; 272 3; 273 10; 275 1; 276 2; 
 277 2; 279 5; 280 9; 281 3; 283 19; 
 284 1; 285 1; 286 4; 288 9; 289 2; 
 290 2; 291 1; 294 2; 297 5; 298 4; 
 299 8; 300 5; 303 11; 304 3; 305 11; 
 307 13; 309 5; 310 2; 311 11; 312 4; 
 314 13; 316 7; 317 4; 319 4; 320 7; 
 321 2; 322 13; 328 6; 330 3; 331 6; 
 332 12; 333 1; 334 5; 335 4; 337 18; 
 338 4; 342 9; 343 1; 345 2; 346 2; 
 347 13; 349 1; 351 8; 352 7; 353 2; 
 355 3; 356 8; 357 4; 358 12; 359 11; 
 360 9; 361 8; 363 12; 364 4; 366 11; 
 368 3; 369 5; 371 8; 373 11; 375 4; 
 377 6; 378 7; 379 13; 380 14; 382 4; 
 383 6; 384 2; 385 6; 386 6; 387 7; 
 388 11; 389 11; 390 1; 391 4; 392 9; 
 393 2; 394 6; 397 9; 398 7; 399 6; 
 400 4; 402 0; 405 5; 406 5; 407 7; 
 409 2; 410 14; 411 2; 412 3; 413 13; 
 414 5; 417 1; 419 11; 420 8; 422 14; 
 423 3; 424 8; 425 5; 426 2; 427 18; 
 428 10; 429 1; 430 5; 435 14; 437 7; 
 440 4; 441 18; 445 8; 446 13; 450 9; 
 453 3; 454 4; 456 14; 457 6; 458 9; 
 459 13; 461 16; 462 3; 463 0; 464 5; 
 465 2; 467 3; 469 0; 470 3; 471 6; 
 472 4; 474 4; 475 2; 476 2; 477 3; 
 478 5; 479 10; 480 10; 482 10; 483 8; 
 484 6; 485 15; 486 9; 492 11; 493 7; 
 494 6; 496 6; 498 1; 499 6; 500 11; 
 501 7; 502 7; 503 5; 505 2; 506 8; 
 508 14; 509 6; 512 10; 514 4; 516 9; 
 517 6; 519 2; 520 1; 521 0; 522 12; 
 523 10; 526 4; 528 11; 529 2; 530 2; 
 531 1; 532 4; 533 7; 536 13; 538 1; 
 542 4; 545 2; 546 2; 547 6; 549 1; 
 550 8; 551 4; 552 1; 553 2; 554 2; 
 555 2; 556 9; 558 7; 560 3; 561 2; 
 562 13; 563 3; 564 3; 566 2; 567 8; 
 570 5; 571 3; 572 12; 574 7; 575 2; 
 576 3; 577 7; 578 2; 579 1; 580 1; 
 581 8; 582 13; 584 6; 585 8; 586 7; 
 587 8; 588 7; 589 0; 590 4; 591 5; 
 592 15; 593 7; 594 17; 595 5; 597 10; 
 599 6; 600 10; 

Name: M000027_A144001-101-xxx_NA_394745,44_TRUE_MDN35_FAME_Alanine, beta- (3TMS)
Synon: MST N: Alanine, beta- (3TMS)
Synon: RI: 394745,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A144001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A144001-101-xxx_
Synon: MST SEL MASS: 248|290|174|160|100
Synon: METB: M000027_L-_preferred
Synon: METB N: 3-Aminopropanoate
Synon: METB N: 3-aminopropanoic acid
Synon: METB N: 3-Aminopropionic acid
Synon: METB N: Alanine, beta-
Synon: METB N: b-alanine,N,O-TBS
Synon: METB N: beta-alanine
Synon: METB N: beta-Alanine
Synon: METB N: beta-aminopropionic acid
Synon: METB N: H-beta-Ala-OH
Synon: METB N: omega-aminopropionic acid
Synon: METB CAS: 107-95-9
Synon: METB KEGG: C00099
Synon: METB MAPMAN: beta-Alanine
Synon: METB InChI: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
Synon: METB InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7f28d146-9d14-4a5f-939b-e4fd03fdb698.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H31NO2Si3
MW: 305,637
CAS#: 55255-77-1
Comment: consensus spectrum of 18 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 457
Num Peaks: 101
 70 33; 71 21; 72 73; 76 17; 77 36; 
 83 5; 84 16; 85 25; 86 512; 87 55; 
 88 26; 89 7; 95 7; 98 5; 99 63; 
 100 349; 101 63; 102 46; 103 27; 104 7; 
 105 8; 112 3; 113 20; 114 23; 115 24; 
 116 53; 117 70; 118 14; 119 22; 120 3; 
 126 3; 128 4; 129 22; 130 161; 131 92; 
 132 35; 133 274; 134 51; 135 22; 136 7; 
 138 4; 140 2; 142 22; 143 19; 144 11; 
 145 6; 146 52; 150 7; 151 4; 157 2; 
 158 10; 159 4; 160 82; 161 12; 162 5; 
 163 5; 171 3; 172 25; 173 24; 174 1000; 
 175 190; 176 89; 177 11; 178 3; 187 4; 
 188 21; 189 9; 190 12; 191 5; 192 3; 
 200 4; 202 9; 203 2; 204 14; 205 6; 
 206 3; 207 3; 214 1; 216 7; 217 27; 
 218 8; 219 6; 232 50; 233 11; 234 6; 
 235 1; 248 776; 249 212; 250 111; 251 22; 
 252 5; 262 2; 288 12; 289 3; 290 202; 
 291 59; 292 30; 293 6; 304 24; 305 8; 
 306 5; 

Name: M000130_A144002-101-xxx_NA_426358,72_PRED_MDN35_FAME_Cysteine, S-methyl-, DL- (2TMS)
Synon: MST N: Cysteine, S-methyl-, DL- (2TMS)
Synon: RI: 426358,72
Synon: RI MDN35 FAME: PRED
Synon: MST: A144002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A144002-101-xxx_
Synon: MST SEL MASS: 162|218|236|100|115
Synon: METB: M000130_L-_preferred
Synon: METB N: (R)-2-amino-3-(methylthio)propanoic acid
Synon: METB N: Cysteine, S-methyl-
Synon: METB MAPMAN: S-Methylcysteine
Synon: METB InChI: InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Synon: METB InChIKey: IDIDJDIHTAOVLG-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000130_DL-_correct
Synon: METB N: (R)-2-amino-3-(methylthio)propanoic acid
Synon: METB N: Cysteine, S-methyl-
Synon: METB CAS: 7728-98-5
Synon: METB MAPMAN: S-Methylcysteine
Synon: METB InChI: InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
Synon: METB InChIKey: IDIDJDIHTAOVLG-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/937d794f-1273-48d8-bde2-ff9a53d1b85d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H25NO2SSi2
MW: 279,548
CAS#: NA
Comment: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 458
Num Peaks: 62
 70 38; 71 65; 72 56; 76 28; 77 42; 
 84 25; 86 46; 87 17; 88 12; 89 16; 
 90 22; 91 13; 98 12; 99 16; 100 596; 
 101 76; 102 44; 103 48; 105 43; 114 12; 
 115 75; 116 51; 117 31; 118 12; 119 12; 
 120 8; 128 30; 129 13; 130 78; 131 66; 
 132 67; 133 72; 134 13; 135 9; 142 4; 
 144 16; 146 89; 150 8; 158 7; 159 10; 
 160 16; 162 782; 163 123; 164 69; 165 13; 
 172 8; 174 58; 175 12; 176 9; 188 11; 
 190 6; 203 15; 216 11; 218 1000; 219 196; 
 220 92; 221 16; 236 90; 237 26; 238 19; 
 239 6; 264 14; 

Name: M000033_A144003-101-xxx_NA_458076,97_TRUE_MDN35_FAME_Aspartic acid (2TMS)
Synon: MST N: Aspartic acid (2TMS)
Synon: RI: 458076,97
Synon: RI MDN35 FAME: TRUE
Synon: MST: A144003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A144003-101-xxx_
Synon: MST SEL MASS: 160|130|117|245|202
Synon: METB: M000033_DL-_correct
Synon: METB N: (2S)-2-aminobutanedioic acid
Synon: METB N: (S)-()-Aminosuccinic acid
Synon: METB N: (S)-2-aminobutanedioic acid
Synon: METB N: (S)-2-aminosuccinic acid
Synon: METB N: (S)-Aminobutanedioic acid|(S)-2-Aminosuccinic acid
Synon: METB N: 2-aminobutanedioic acid
Synon: METB N: 2-Aminosuccinic acid
Synon: METB N: Asp
Synon: METB N: aspartic acid
Synon: METB N: Aspartic acid
Synon: METB N: ASPARTIC ACID
Synon: METB N: D
Synon: METB N: L-Asparaginsaeure
Synon: METB N: L-aspartic acid
Synon: METB N: L-Aspartic acid
Synon: METB CAS: 617-45-8
Synon: METB KEGG: C00049
Synon: METB MAPMAN: aspartate
Synon: METB InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
Synon: METB InChIKey: CKLJMWTZIZZHCS-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000033_L-_preferred
Synon: METB N: (2S)-2-aminobutanedioic acid
Synon: METB N: (S)-()-Aminosuccinic acid
Synon: METB N: (S)-2-aminobutanedioic acid
Synon: METB N: (S)-2-aminosuccinic acid
Synon: METB N: (S)-Aminobutanedioic acid|(S)-2-Aminosuccinic acid
Synon: METB N: 2-aminobutanedioic acid
Synon: METB N: 2-Aminosuccinic acid
Synon: METB N: Asp
Synon: METB N: aspartic acid
Synon: METB N: Aspartic acid
Synon: METB N: ASPARTIC ACID
Synon: METB N: D
Synon: METB N: L-Asparaginsaeure
Synon: METB N: L-aspartic acid
Synon: METB N: L-Aspartic acid
Synon: METB CAS: 56-84-8
Synon: METB KEGG: C00049
Synon: METB MAPMAN: aspartate
Synon: METB InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
Synon: METB InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d1b14e56-23f7-435e-93b9-320012fa4e54.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H23NO4Si2
MW: 277,465
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 459
Num Peaks: 81
 70 126; 71 15; 72 86; 76 76; 77 48; 
 83 6; 84 10; 85 8; 86 23; 87 20; 
 88 15; 89 15; 91 10; 98 12; 99 16; 
 100 127; 101 29; 102 53; 103 30; 104 5; 
 105 4; 113 3; 114 4; 115 19; 116 416; 
 117 476; 118 66; 119 24; 120 2; 126 3; 
 128 34; 129 20; 130 573; 131 90; 132 35; 
 133 51; 134 8; 135 5; 142 3; 143 4; 
 144 82; 145 10; 146 52; 150 5; 151 2; 
 159 45; 160 1000; 161 126; 162 44; 163 4; 
 172 16; 173 4; 174 13; 175 4; 176 3; 
 187 9; 188 3; 190 6; 191 2; 202 39; 
 203 7; 204 4; 216 3; 217 3; 218 2; 
 220 32; 221 6; 222 3; 232 2; 234 66; 
 235 14; 236 6; 244 11; 245 93; 246 20; 
 247 9; 248 1; 262 21; 263 4; 264 2; 
 277 1; 

Name: M000000_A144004-101-xxx_NA_415676,03_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 415676,03
Synon: RI MDN35 FAME: PRED
Synon: MST: A144004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A144004-101-xxx_
Synon: MST SEL MASS: 228|217|184|110|134
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/313dac87-fef8-4845-a8ba-f5e339fb6031.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 460
Num Peaks: 64
 71 122; 72 100; 76 141; 77 510; 79 102; 
 82 56; 83 29; 84 53; 85 111; 87 35; 
 88 76; 89 39; 91 45; 92 34; 93 32; 
 95 25; 97 28; 99 94; 101 178; 103 53; 
 106 31; 108 13; 110 476; 111 46; 113 51; 
 115 45; 116 361; 117 285; 118 65; 119 23; 
 127 78; 129 65; 130 342; 133 79; 134 312; 
 135 52; 136 101; 143 209; 144 70; 145 93; 
 156 26; 166 34; 174 109; 180 26; 184 307; 
 185 35; 191 26; 200 25; 217 282; 218 84; 
 219 25; 226 12; 228 1000; 229 133; 230 43; 
 243 37; 248 30; 249 15; 254 16; 256 27; 
 257 18; 272 13; 273 27; 536 15; 

Name: M000000_A144005-101-xxx_NA_422706,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 422706,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A144005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A144005-101-xxx_
Synon: MST SEL MASS: 201|205|246|117|189
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5c5274bd-ddcc-46b9-b571-6dcc1a124c7e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 461
Num Peaks: 90
 70 100; 71 43; 72 129; 76 93; 77 107; 
 78 14; 79 57; 81 7; 82 14; 83 14; 
 84 157; 85 57; 87 29; 88 36; 89 471; 
 90 50; 91 50; 93 7; 96 14; 98 14; 
 101 107; 102 36; 103 207; 104 36; 105 50; 
 106 7; 114 7; 115 43; 116 64; 117 1000; 
 118 93; 119 57; 120 14; 126 14; 128 50; 
 129 107; 130 29; 131 307; 132 43; 133 257; 
 134 50; 139 7; 141 7; 144 14; 145 71; 
 150 7; 154 100; 155 43; 157 14; 158 64; 
 159 14; 161 21; 163 29; 172 129; 173 21; 
 185 7; 186 71; 187 7; 189 200; 190 36; 
 191 157; 192 36; 200 29; 201 507; 202 100; 
 203 71; 204 129; 205 264; 206 36; 207 7; 
 219 21; 221 7; 231 7; 234 14; 243 7; 
 246 64; 247 14; 289 14; 315 7; 318 21; 
 319 7; 320 14; 321 7; 334 14; 335 7; 
 350 14; 365 7; 399 7; 403 7; 432 7; 

Name: M000000_A144006-101-xxx_NA_420242,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 420242,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A144006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A144006-101-xxx_
Synon: MST SEL MASS: 174|257|248|155|86
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c0c609c6-a2ee-41b4-aeca-9fd2935dc55e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 462
Num Peaks: 345
 72 5; 77 24; 79 75; 80 6; 84 19; 
 86 474; 87 43; 88 16; 89 17; 90 6; 
 91 13; 92 17; 93 10; 94 63; 95 49; 
 97 22; 99 27; 100 177; 102 13; 103 95; 
 105 31; 106 35; 107 39; 109 21; 112 21; 
 114 7; 119 15; 121 62; 122 26; 124 16; 
 125 27; 130 111; 131 42; 133 73; 135 34; 
 136 8; 138 4; 146 38; 151 162; 152 37; 
 153 4; 154 5; 155 179; 156 13; 158 13; 
 163 15; 166 11; 167 12; 168 21; 169 26; 
 170 5; 171 14; 173 18; 174 1000; 175 150; 
 176 52; 178 7; 179 30; 180 4; 181 18; 
 183 28; 184 37; 185 118; 194 10; 195 13; 
 196 17; 197 54; 198 18; 199 5; 207 9; 
 210 10; 211 18; 212 10; 215 7; 217 10; 
 218 33; 219 19; 220 11; 222 4; 223 4; 
 224 17; 225 14; 226 5; 227 16; 235 4; 
 237 17; 238 17; 239 4; 241 14; 242 20; 
 243 92; 245 5; 247 9; 248 170; 249 40; 
 250 12; 251 9; 252 31; 253 16; 254 25; 
 255 41; 256 11; 257 526; 258 137; 259 45; 
 260 33; 261 20; 266 24; 268 4; 269 11; 
 270 20; 271 17; 272 17; 273 10; 274 15; 
 275 4; 276 7; 277 13; 278 13; 279 13; 
 282 7; 283 8; 284 4; 286 13; 288 4; 
 290 18; 292 10; 297 9; 298 18; 299 23; 
 300 21; 301 17; 303 12; 304 14; 309 15; 
 310 4; 311 10; 312 5; 313 4; 314 4; 
 316 6; 318 17; 319 23; 322 9; 323 10; 
 324 18; 325 9; 326 25; 327 6; 329 15; 
 330 7; 331 17; 332 24; 333 26; 334 8; 
 336 15; 337 18; 338 9; 339 29; 340 24; 
 341 5; 342 20; 343 8; 344 9; 345 19; 
 346 19; 348 11; 349 7; 350 7; 351 14; 
 352 11; 355 11; 356 6; 358 15; 361 12; 
 362 9; 363 25; 367 10; 368 19; 370 4; 
 371 7; 373 13; 374 23; 375 13; 377 15; 
 378 24; 379 13; 380 9; 381 12; 382 12; 
 384 13; 385 7; 386 12; 388 4; 389 5; 
 390 8; 391 13; 393 5; 394 11; 395 6; 
 396 5; 397 37; 398 21; 400 4; 402 13; 
 405 14; 406 13; 407 20; 408 7; 410 23; 
 411 15; 412 5; 415 12; 417 5; 418 15; 
 419 22; 420 21; 421 14; 422 14; 423 11; 
 424 10; 425 4; 427 9; 428 10; 429 10; 
 430 8; 433 4; 434 13; 435 14; 436 14; 
 438 13; 439 18; 440 19; 442 11; 443 7; 
 444 15; 446 8; 447 15; 448 28; 449 10; 
 451 31; 452 9; 455 20; 456 7; 457 14; 
 458 9; 459 11; 461 10; 462 6; 463 11; 
 464 13; 465 5; 466 11; 467 21; 468 14; 
 469 16; 470 23; 471 5; 472 7; 473 16; 
 474 8; 475 15; 476 9; 477 18; 478 14; 
 479 8; 483 15; 486 20; 487 19; 488 8; 
 489 4; 492 4; 493 17; 494 12; 495 5; 
 496 20; 499 11; 500 18; 501 18; 502 7; 
 503 9; 505 7; 506 15; 507 11; 508 16; 
 509 18; 510 26; 511 18; 512 16; 513 13; 
 515 8; 516 22; 517 10; 518 7; 519 10; 
 521 13; 524 10; 525 11; 527 5; 528 23; 
 529 22; 530 13; 531 12; 532 6; 534 13; 
 535 13; 537 11; 538 15; 539 6; 540 12; 
 541 5; 544 20; 545 13; 546 12; 548 23; 
 549 7; 550 4; 551 8; 552 11; 553 6; 
 555 10; 556 9; 557 9; 558 8; 559 4; 
 561 6; 563 4; 564 8; 566 7; 567 12; 
 570 7; 572 4; 573 6; 574 8; 575 9; 
 579 7; 580 5; 581 7; 582 11; 584 10; 
 590 9; 591 6; 592 5; 594 4; 600 5; 

Name: M000000_A144007-101-xxx_NA_423773,66_PRED_MDN35_FAME_similar to Aspartic acid (2TMS)
Synon: MST N: similar to Aspartic acid (2TMS)
Synon: RI: 423773,66
Synon: RI MDN35 FAME: PRED
Synon: MST: A144007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A144007-101-xxx_
Synon: MST SEL MASS: 160|130|117|245|202
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6c2399d5-2cd2-4d18-bd38-fd89dc805cd3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 463
Num Peaks: 62
 70 101; 71 19; 72 113; 76 98; 77 69; 
 83 17; 86 46; 87 47; 89 54; 100 146; 
 101 54; 102 76; 103 79; 104 26; 110 19; 
 116 429; 117 561; 118 67; 119 68; 128 51; 
 129 29; 130 564; 131 141; 132 53; 133 103; 
 134 31; 143 17; 144 90; 146 41; 151 20; 
 154 29; 157 56; 160 1000; 161 123; 162 38; 
 164 30; 172 30; 174 38; 200 16; 202 39; 
 204 10; 215 25; 217 14; 220 31; 232 27; 
 234 60; 236 18; 245 90; 246 23; 253 15; 
 254 16; 256 15; 257 29; 260 19; 262 24; 
 287 17; 300 20; 301 21; 407 15; 517 19; 
 519 14; 536 13; 

Name: M000597_A144008-101-xxx_NA_462181,38_TRUE_MDN35_FAME_Erythronic acid-1,4-lactone (2TMS)
Synon: MST N: Erythronic acid-1,4-lactone (2TMS)
Synon: RI: 462181,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A144008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A144008-101-xxx_
Synon: MST SEL MASS: 247|262|219|233|189
Synon: METB: M000597_NA_correct
Synon: METB N: (3R,4R)-3,4-Dihydroxy-dihydro-furan-2-one
Synon: METB N: 2(3H)-Furanone, dihydro-3,4-dihydroxy-, (3R,4R)-rel-
Synon: METB N: Erythronic acid-1,4-lactone
Synon: METB N: Furan-2-one, 3,4-dihydroxy, tetrahydro-, cis-
Synon: METB InChI: InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3-/m1/s1
Synon: METB InChIKey: SGMJBNSHAZVGMC-PWNYCUMCSA-N
Synon: METB CLASS: Acid (Hydroxy, lactone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2071ecff-1836-4f50-aec5-2399593cd3f1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H22O4Si2
MW: 262,451
CAS#: 55220-75-2
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 464
Num Peaks: 89
 72 107; 76 73; 77 65; 83 78; 85 49; 
 86 31; 87 80; 88 19; 89 74; 90 5; 
 91 4; 94 58; 95 5; 97 5; 98 3; 
 99 69; 100 16; 101 693; 102 264; 103 1000; 
 104 106; 105 63; 106 5; 107 4; 111 10; 
 113 25; 114 5; 115 101; 116 353; 117 116; 
 118 24; 119 38; 120 5; 121 4; 127 2; 
 128 5; 129 226; 130 160; 131 344; 132 90; 
 133 315; 134 40; 135 39; 136 3; 143 12; 
 144 2; 145 10; 146 3; 150 19; 151 6; 
 157 43; 158 4; 159 6; 160 45; 163 8; 
 173 5; 175 13; 176 3; 177 192; 178 32; 
 179 15; 180 2; 189 487; 190 96; 191 80; 
 192 13; 193 4; 203 35; 204 61; 205 22; 
 206 7; 207 31; 217 62; 218 19; 219 210; 
 220 52; 221 20; 222 3; 231 3; 233 48; 
 234 12; 235 5; 247 523; 248 93; 249 48; 
 250 6; 262 145; 263 26; 264 12; 

Name: M000926_A144012-101-xxx_NA_431533,69_PRED_MDN35_FAME_Glycine, 2-phenyl- (1TMS)
Synon: MST N: Glycine, 2-phenyl- (1TMS)
Synon: RI: 431533,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A144012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A144012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000926_NA_correct
Synon: METB N: 2-Amino-2-phenylacetic acid
Synon: METB N: 2-Phenylglycine
Synon: METB N: alpha-amino-alpha-Toluic acid
Synon: METB N: alpha-Aminobenzeneacetic acid
Synon: METB N: alpha-Aminophenylacetic acid
Synon: METB N: alpha-phenylglycine
Synon: METB N: amino(phenyl)acetic acid
Synon: METB N: Amino-phenyl-acetic acid
Synon: METB N: DL-2-phenylglycine
Synon: METB N: DL-alpha-phenylglycine
Synon: METB N: DL-phenylglycine
Synon: METB N: Glycine, 2-phenyl-
Synon: METB KEGG: C18623
Synon: METB InChI: InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)
Synon: METB InChIKey: ZGUNAGUHMKGQNY-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/14a4a7d9-1d9c-4d7b-844e-09d037ff7ca4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H17NO2Si
MW: 223,344
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 465
Num Peaks: 124
 70 2; 71 1; 72 4; 76 24; 77 178; 
 78 39; 79 264; 80 19; 81 1; 82 1; 
 83 0; 84 1; 85 1; 86 2; 87 3; 
 88 2; 89 12; 90 8; 91 4; 92 1; 
 93 1; 94 0; 95 0; 97 0; 98 0; 
 99 0; 100 1; 101 1; 102 3; 103 35; 
 104 62; 105 19; 106 1000; 107 83; 108 3; 
 109 0; 110 0; 115 0; 116 0; 117 2; 
 118 2; 119 1; 120 0; 121 0; 127 0; 
 128 0; 129 0; 130 4; 131 1; 132 2; 
 133 1; 134 1; 135 4; 136 1; 137 1; 
 138 0; 139 0; 145 0; 146 1; 150 0; 
 151 0; 160 1; 161 0; 162 13; 163 5; 
 164 2; 165 0; 166 0; 167 0; 168 0; 
 176 0; 177 0; 178 1; 179 0; 180 6; 
 181 1; 182 0; 185 0; 189 0; 190 12; 
 191 2; 192 1; 193 0; 194 0; 198 0; 
 205 0; 206 0; 207 1; 208 12; 209 2; 
 210 0; 221 0; 223 0; 233 0; 234 0; 
 235 0; 236 0; 248 0; 249 0; 254 0; 
 262 0; 267 0; 276 0; 277 0; 285 0; 
 304 0; 327 0; 341 0; 350 0; 352 0; 
 386 0; 402 0; 424 0; 426 0; 434 0; 
 461 0; 489 0; 491 0; 499 0; 520 0; 
 531 0; 573 0; 582 0; 596 0; 

Name: M000034_A144013-101-xxx_NA_434808,41_PRED_MDN35_FAME_Proline, 4-hydroxy-, cis- (2TMS)
Synon: MST N: Proline, 4-hydroxy-, cis- (2TMS)
Synon: RI: 434808,41
Synon: RI MDN35 FAME: PRED
Synon: MST: A144013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A144013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000034_DL-_correct
Synon: METB N: Proline, 4-hydroxy-
Synon: METB KEGG: C01015
Synon: METB MAPMAN: Hydroxyproline
Synon: METB InChI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)
Synon: METB InChIKey: PMMYEEVYMWASQN-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/64ddcbe7-07b4-4765-9e8c-371091bd4380.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H25NO3Si2
MW: 275,492
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 466
Num Peaks: 427
 70 23; 71 18; 72 47; 76 53; 77 69; 
 78 5; 79 6; 80 4; 81 2; 82 6; 
 83 14; 84 25; 85 26; 86 19; 87 20; 
 88 13; 89 18; 90 3; 91 5; 92 1; 
 93 2; 94 3; 95 3; 96 8; 97 5; 
 98 12; 99 35; 100 65; 101 62; 102 18; 
 103 182; 104 17; 105 13; 106 1; 107 1; 
 108 1; 109 2; 110 10; 111 7; 112 15; 
 113 12; 114 14; 115 42; 116 27; 117 29; 
 118 6; 119 7; 120 1; 121 1; 122 1; 
 123 1; 124 11; 125 2; 126 9; 127 4; 
 128 17; 129 55; 130 13; 131 18; 132 4; 
 133 44; 134 7; 135 4; 136 1; 137 0; 
 138 1; 139 1; 140 13; 141 6; 142 70; 
 143 18; 144 11; 145 2; 146 1; 150 3; 
 151 2; 152 1; 153 0; 154 1; 155 2; 
 156 23; 157 7; 158 1000; 159 159; 160 48; 
 161 5; 162 1; 163 0; 164 0; 165 0; 
 166 0; 167 0; 168 2; 169 0; 170 43; 
 171 6; 172 4; 173 1; 174 1; 175 1; 
 176 0; 177 1; 178 0; 181 0; 182 0; 
 183 0; 184 1; 185 2; 186 2; 187 1; 
 188 1; 189 0; 190 0; 191 0; 192 0; 
 193 0; 194 0; 195 0; 196 0; 197 0; 
 198 0; 199 0; 200 0; 201 0; 202 0; 
 203 0; 204 0; 205 0; 206 0; 207 0; 
 208 0; 209 0; 210 0; 211 0; 212 0; 
 213 0; 214 1; 215 0; 216 1; 217 1; 
 218 0; 219 0; 220 0; 221 0; 222 0; 
 223 0; 224 0; 225 0; 226 0; 227 0; 
 228 0; 229 0; 230 3; 231 2; 232 13; 
 233 3; 234 1; 235 0; 236 0; 237 0; 
 238 0; 239 0; 240 0; 242 1; 243 0; 
 244 0; 245 0; 246 0; 247 0; 248 0; 
 249 0; 250 0; 251 0; 253 0; 256 0; 
 257 0; 258 1; 259 0; 260 29; 261 6; 
 262 3; 263 0; 264 0; 265 0; 266 0; 
 268 0; 272 0; 273 0; 274 0; 275 0; 
 276 0; 277 0; 278 0; 279 0; 282 0; 
 283 0; 289 0; 290 0; 291 0; 292 0; 
 293 0; 294 0; 295 0; 296 0; 301 0; 
 304 0; 305 0; 306 0; 307 0; 308 0; 
 309 0; 310 0; 311 0; 313 0; 314 0; 
 318 0; 320 0; 321 0; 323 0; 324 0; 
 331 0; 332 0; 333 0; 334 0; 335 0; 
 336 0; 337 0; 338 0; 347 0; 349 0; 
 352 0; 353 0; 354 0; 356 0; 359 0; 
 362 0; 363 0; 364 0; 368 0; 369 0; 
 370 0; 371 0; 372 0; 376 0; 377 0; 
 381 0; 383 0; 384 0; 385 0; 386 0; 
 387 0; 388 0; 389 0; 390 0; 392 0; 
 393 0; 394 0; 398 0; 399 0; 401 0; 
 402 0; 403 0; 404 0; 406 0; 408 0; 
 411 0; 412 0; 413 0; 416 0; 417 0; 
 418 0; 420 0; 421 0; 422 0; 423 0; 
 424 0; 425 0; 426 0; 429 0; 430 0; 
 431 0; 433 0; 434 0; 435 0; 436 0; 
 437 0; 438 0; 439 0; 441 0; 442 0; 
 443 0; 445 0; 446 0; 447 0; 448 0; 
 449 0; 450 0; 451 0; 453 0; 454 0; 
 455 0; 457 0; 459 0; 461 0; 464 0; 
 465 0; 467 0; 468 0; 469 0; 470 0; 
 471 0; 472 0; 473 0; 474 0; 475 0; 
 476 0; 477 0; 478 0; 479 0; 480 0; 
 481 0; 482 0; 483 0; 484 0; 485 0; 
 486 0; 487 0; 489 0; 490 0; 491 0; 
 492 0; 494 0; 495 0; 496 0; 497 0; 
 498 0; 499 0; 500 0; 501 0; 502 0; 
 503 0; 504 0; 505 0; 506 0; 507 0; 
 508 0; 509 0; 510 0; 511 0; 512 0; 
 513 0; 514 0; 516 0; 517 0; 518 0; 
 520 0; 521 0; 522 0; 523 0; 524 0; 
 525 0; 526 0; 527 0; 528 0; 529 0; 
 531 0; 532 0; 533 0; 534 0; 535 0; 
 536 0; 537 0; 538 0; 540 0; 543 0; 
 544 0; 545 0; 546 0; 547 0; 549 0; 
 550 0; 551 0; 552 0; 553 0; 554 0; 
 555 0; 556 0; 557 0; 558 0; 560 0; 
 561 0; 562 0; 563 0; 564 0; 566 0; 
 567 0; 568 0; 569 0; 570 0; 571 0; 
 572 0; 573 0; 574 0; 575 0; 576 0; 
 577 0; 578 0; 579 0; 580 0; 581 0; 
 582 0; 583 0; 584 0; 585 0; 586 0; 
 587 0; 589 0; 591 0; 592 0; 593 0; 
 594 0; 595 0; 596 0; 597 0; 598 0; 
 599 0; 600 0; 

Name: M000927_A144014-101-xxx_NA_433723,53_PRED_MDN35_FAME_Benzoic acid, 3-amino-2,3-dihydro- (1TMS)
Synon: MST N: Benzoic acid, 3-amino-2,3-dihydro- (1TMS)
Synon: RI: 433723,53
Synon: RI MDN35 FAME: PRED
Synon: MST: A144014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A144014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000927_NA_correct
Synon: METB N: Benzoic acid, 3-amino-2,3-dihydro-
Synon: METB KEGG: C12110
Synon: METB InChI: InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)
Synon: METB InChIKey: KFNRJXCQEJIBER-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/29f9fed4-16a8-47e8-8465-4c8f315093f2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H17NO2Si
MW: 211,333
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 467
Num Peaks: 138
 70 11; 71 7; 72 26; 76 81; 77 632; 
 78 109; 79 22; 80 17; 81 6; 82 5; 
 83 9; 84 7; 85 9; 86 4; 87 3; 
 88 2; 89 6; 90 6; 91 27; 92 189; 
 93 1000; 94 823; 95 65; 96 5; 97 6; 
 98 12; 99 3; 100 2; 101 2; 102 8; 
 103 50; 104 12; 105 321; 106 33; 107 8; 
 108 4; 109 5; 110 6; 111 2; 112 3; 
 113 1; 114 1; 115 1; 116 2; 117 3; 
 118 3; 119 11; 120 202; 121 413; 122 73; 
 123 57; 124 12; 125 4; 126 2; 127 0; 
 128 1; 129 6; 130 1; 131 1; 132 1; 
 133 3; 134 8; 135 184; 136 46; 137 15; 
 138 4; 139 1; 140 0; 141 0; 142 0; 
 143 1; 144 0; 145 0; 146 1; 150 65; 
 151 54; 152 37; 153 7; 154 2; 155 1; 
 156 0; 157 0; 158 0; 160 0; 161 0; 
 162 2; 163 1; 164 2; 165 1; 166 9; 
 167 29; 168 8; 169 10; 170 1; 171 0; 
 174 0; 175 0; 176 1; 177 1; 178 12; 
 179 170; 180 29; 181 9; 182 4; 183 1; 
 184 0; 185 0; 186 0; 187 0; 188 0; 
 192 0; 193 4; 194 138; 195 71; 196 72; 
 197 12; 198 3; 199 0; 200 0; 201 0; 
 206 0; 207 0; 208 0; 209 4; 210 3; 
 211 54; 212 9; 213 3; 214 0; 234 0; 
 243 0; 334 0; 379 0; 421 0; 422 0; 
 462 0; 487 0; 491 0; 

Name: M000928_A144016-101-xxx_NA_429064,06_TRUE_MDN35_FAME_Acetamide, 2-phenyl- (2TMS)
Synon: MST N: Acetamide, 2-phenyl- (2TMS)
Synon: RI: 429064,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A144016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A144016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000928_NA_correct
Synon: METB N: 2-phenylacetamide
Synon: METB N: Acetamide, 2-phenyl
Synon: METB N: alpha-phenylacetamide
Synon: METB N: alpha-toluamide
Synon: METB N: benzeneacetamide
Synon: METB N: phenylacetamide
Synon: METB N: phenylacetic acid amide
Synon: METB N: phenyl-beta-acetylamine
Synon: METB KEGG: C02505
Synon: METB InChI: InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
Synon: METB InChIKey: LSBDFXRDZJMBSC-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f34c2939-51d7-4abd-981e-222b35968591.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H25NOSi2
MW: 279,526
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 468
Num Peaks: 42
 70 67; 71 161; 72 203; 77 112; 89 191; 
 90 232; 91 557; 92 117; 100 217; 103 31; 
 108 14; 111 4; 116 141; 117 306; 125 49; 
 126 80; 131 116; 133 62; 136 15; 142 9; 
 157 14; 165 7; 175 5; 187 8; 188 1000; 
 189 218; 190 121; 194 8; 201 56; 202 7; 
 203 4; 217 4; 218 11; 231 14; 233 10; 
 243 14; 262 7; 263 21; 264 34; 266 23; 
 267 4; 505 17; 

Name: M000000_A144017-101-xxx_NA_431526,44_PRED_MDN35_FAME_NA_204_189_133_93
Synon: MST N: NA_204_189_133_93
Synon: RI: 431526,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A144017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A144017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d1ebbb3c-047b-4cc6-82e1-92ea4653cd00.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 469
Num Peaks: 105
 70 68; 71 49; 72 4; 76 7; 77 481; 
 78 130; 79 857; 80 221; 81 427; 82 128; 
 83 38; 84 6; 85 4; 86 2; 87 2; 
 88 2; 89 13; 90 5; 91 898; 92 265; 
 93 1000; 94 209; 95 211; 96 29; 97 9; 
 98 2; 99 1; 100 0; 101 2; 102 6; 
 103 43; 104 19; 105 509; 106 275; 107 371; 
 108 91; 109 152; 110 23; 111 24; 112 3; 
 113 2; 114 1; 115 38; 116 13; 117 49; 
 118 14; 119 298; 120 227; 121 197; 122 58; 
 123 35; 124 6; 125 1; 126 1; 127 3; 
 128 10; 129 10; 130 4; 131 26; 132 8; 
 133 559; 134 155; 135 78; 136 37; 137 8; 
 138 2; 139 2; 140 0; 141 2; 142 1; 
 143 3; 144 2; 145 10; 146 7; 150 5; 
 151 1; 152 1; 153 1; 155 0; 156 1; 
 157 1; 158 1; 159 3; 160 5; 161 110; 
 162 32; 163 11; 164 2; 165 1; 170 1; 
 171 1; 173 2; 174 1; 175 47; 176 26; 
 177 4; 178 1; 179 0; 187 2; 189 68; 
 190 11; 191 1; 203 1; 204 17; 205 3; 

Name: M000000_A144018-101-xxx_NA_419656,75_TRUE_MDN35_FAME_NA144018 (classified unknown)
Synon: MST N: NA144018 (classified unknown)
Synon: RI: 419656,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A144018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A144018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7a7dacfb-0e32-42b4-9597-c7427a469f70.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 470
Num Peaks: 300
 85 12; 86 560; 87 65; 88 38; 89 7; 
 90 2; 91 1; 92 1; 93 1; 95 2; 
 96 1; 97 2; 98 7; 99 9; 100 314; 
 101 59; 102 57; 103 19; 104 5; 105 6; 
 106 1; 107 1; 108 1; 109 1; 110 2; 
 111 1; 112 4; 113 13; 114 20; 115 19; 
 116 67; 117 69; 118 14; 119 19; 120 4; 
 121 2; 122 1; 123 1; 124 1; 125 1; 
 126 2; 127 74; 128 13; 129 10; 130 115; 
 131 61; 132 22; 133 165; 134 26; 135 12; 
 136 4; 137 4; 138 1; 139 1; 140 0; 
 142 15; 143 31; 144 21; 145 7; 146 28; 
 150 4; 151 3; 152 1; 153 0; 154 1; 
 155 0; 156 1; 157 2; 158 22; 159 7; 
 160 32; 161 7; 162 3; 163 1; 164 1; 
 165 1; 166 0; 168 1; 169 1; 170 1; 
 171 3; 172 23; 173 14; 174 1000; 175 191; 
 176 80; 177 10; 178 2; 179 0; 184 0; 
 185 1; 186 1; 187 3; 188 15; 189 4; 
 190 7; 191 1; 192 1; 193 0; 194 1; 
 195 1; 196 0; 197 0; 198 1; 199 2; 
 200 1; 201 22; 202 6; 203 11; 204 6; 
 205 2; 206 1; 207 1; 208 1; 209 1; 
 210 1; 211 1; 212 0; 213 0; 214 1; 
 215 9; 216 3; 217 13; 218 3; 219 2; 
 220 1; 221 1; 222 0; 223 0; 224 0; 
 225 0; 226 0; 229 1; 230 1; 231 1; 
 232 1; 233 0; 234 0; 236 0; 237 0; 
 238 0; 239 0; 244 0; 245 0; 246 1; 
 247 2; 248 63; 249 20; 250 9; 251 2; 
 252 0; 257 0; 259 0; 260 0; 262 0; 
 263 0; 264 0; 265 0; 266 0; 267 0; 
 268 0; 269 0; 270 0; 271 0; 272 0; 
 273 1; 274 3; 275 2; 276 1; 277 0; 
 278 0; 279 0; 280 0; 281 0; 283 0; 
 284 1; 285 0; 286 0; 287 0; 288 12; 
 289 105; 290 32; 291 15; 292 3; 293 1; 
 294 0; 295 0; 296 0; 297 0; 298 0; 
 299 0; 300 0; 301 0; 302 0; 303 0; 
 304 3; 305 1; 306 0; 311 0; 315 0; 
 318 0; 320 0; 321 0; 322 0; 324 0; 
 325 0; 326 0; 333 0; 335 0; 338 0; 
 340 0; 341 0; 343 0; 345 0; 346 0; 
 347 0; 351 0; 352 0; 353 0; 354 0; 
 355 0; 359 0; 360 0; 364 0; 365 0; 
 367 0; 368 0; 370 0; 371 0; 372 0; 
 373 0; 375 0; 377 0; 379 0; 380 0; 
 381 0; 382 0; 384 0; 385 0; 388 0; 
 391 0; 392 0; 393 0; 398 0; 403 0; 
 406 0; 407 0; 408 0; 409 0; 411 0; 
 413 0; 418 0; 419 0; 420 0; 422 0; 
 423 0; 431 0; 432 0; 433 0; 437 0; 
 439 0; 440 0; 442 0; 444 0; 445 0; 
 446 0; 447 0; 449 0; 450 0; 451 0; 
 453 0; 454 0; 455 0; 457 0; 458 0; 
 459 0; 461 0; 463 0; 465 0; 469 0; 
 470 0; 471 0; 473 0; 474 0; 475 0; 
 477 0; 482 0; 484 0; 485 0; 486 0; 
 487 0; 488 0; 489 0; 490 0; 491 0; 
 494 0; 495 0; 496 0; 497 0; 498 0; 

Name: M000000_A144019-101-xxx_NA_426670,56_PRED_MDN35_FAME_Cadaverine_2TMS
Synon: MST N: Cadaverine_2TMS
Synon: RI: 426670,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A144019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A144019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9a8e7eb9-672d-4bac-a699-22ad9851a02a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 471
Num Peaks: 91
 70 19; 71 20; 76 5; 80 1; 81 1; 
 82 15; 84 675; 85 128; 86 529; 87 61; 
 88 72; 89 6; 90 4; 95 2; 96 2; 
 97 8; 98 30; 99 31; 100 374; 101 55; 
 102 61; 103 12; 104 4; 110 4; 111 2; 
 112 24; 113 28; 114 67; 115 37; 116 51; 
 117 42; 118 12; 119 3; 124 2; 126 15; 
 127 4; 128 37; 130 251; 131 92; 132 46; 
 133 9; 134 2; 138 1; 140 16; 142 145; 
 143 28; 144 23; 145 9; 146 124; 154 6; 
 156 121; 157 35; 158 92; 159 16; 160 20; 
 161 8; 162 30; 163 5; 164 2; 170 10; 
 171 4; 172 64; 174 1000; 175 556; 176 338; 
 177 37; 178 6; 184 3; 186 44; 187 11; 
 188 10; 189 2; 198 1; 199 1; 200 9; 
 201 2; 202 1; 214 1; 215 3; 216 7; 
 217 1; 229 2; 231 133; 232 26; 233 10; 
 234 1; 243 3; 246 123; 247 27; 248 10; 
 249 1; 

Name: M000000_A144020-101-xxx_NA_426936,56_PRED_MDN35_FAME_Ethanolamine_2TMS
Synon: MST N: Ethanolamine_2TMS
Synon: RI: 426936,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A144020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A144020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cbbe0b5e-8eb5-4b21-9aef-9d321e355ea3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 472
Num Peaks: 121
 70 44; 71 40; 76 51; 77 22; 78 12; 
 79 32; 80 10; 81 5; 82 8; 83 8; 
 84 18; 86 165; 87 94; 88 119; 89 45; 
 90 11; 91 7; 92 2; 93 9; 94 1; 
 95 8; 96 4; 97 3; 98 14; 100 209; 
 102 1000; 104 336; 105 64; 106 11; 107 9; 
 108 6; 109 3; 110 5; 111 5; 112 5; 
 113 32; 115 147; 116 300; 117 84; 118 138; 
 119 44; 120 12; 121 6; 123 3; 124 3; 
 125 3; 126 5; 127 12; 128 4; 131 264; 
 132 87; 133 209; 134 31; 135 17; 136 3; 
 137 2; 138 1; 139 3; 140 1; 141 2; 
 142 2; 143 2; 144 9; 145 6; 150 25; 
 151 8; 153 2; 154 3; 155 2; 156 2; 
 157 2; 158 7; 159 4; 160 4; 161 4; 
 162 5; 163 2; 164 2; 165 2; 166 2; 
 167 1; 168 1; 170 2; 171 1; 172 7; 
 174 40; 175 7; 176 5; 177 2; 178 1; 
 180 1; 181 2; 183 2; 184 1; 186 1; 
 188 9; 190 348; 191 128; 192 42; 193 10; 
 194 2; 195 1; 196 1; 198 1; 199 1; 
 200 1; 201 1; 202 1; 205 132; 206 28; 
 207 12; 208 3; 209 1; 212 1; 214 1; 
 215 1; 217 1; 221 2; 236 1; 241 1; 
 281 1; 

Name: M000000_A144021-101-xxx_NA_425392,72_PRED_MDN35_FAME_Taurine_2TMS
Synon: MST N: Taurine_2TMS
Synon: RI: 425392,72
Synon: RI MDN35 FAME: PRED
Synon: MST: A144021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A144021-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b827db29-cb88-433a-a5db-494cf3ae4eb1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 473
Num Peaks: 91
 70 79; 76 70; 77 61; 78 22; 79 22; 
 80 22; 81 31; 82 17; 83 9; 84 31; 
 85 4; 86 410; 87 79; 88 70; 89 17; 
 90 9; 91 13; 92 9; 93 4; 95 4; 
 96 9; 98 31; 100 672; 102 1000; 103 105; 
 104 57; 105 35; 106 26; 107 9; 108 4; 
 109 4; 111 4; 113 17; 115 742; 116 672; 
 117 100; 118 44; 119 26; 120 13; 121 4; 
 122 35; 123 35; 124 9; 125 4; 126 4; 
 131 197; 132 35; 133 144; 134 17; 135 22; 
 137 17; 138 4; 139 4; 150 13; 153 332; 
 154 26; 155 22; 156 4; 160 4; 164 4; 
 165 9; 166 13; 167 4; 174 4; 176 74; 
 177 9; 178 4; 180 13; 181 4; 182 39; 
 183 4; 190 13; 191 4; 193 9; 197 4; 
 207 4; 211 26; 212 4; 225 17; 240 4; 
 254 834; 255 135; 256 100; 257 13; 258 4; 
 268 4; 283 4; 299 61; 300 13; 301 4; 
 314 9; 

Name: M000104_A145001-101-xxx_NA_395202,53_PRED_MDN35_FAME_Erythrose (1MEOX) (3TMS) BP
Synon: MST N: Erythrose (1MEOX) (3TMS) BP
Synon: RI: 395202,53
Synon: RI MDN35 FAME: PRED
Synon: MST: A145001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145001-101-xxx_
Synon: MST SEL MASS: 205|117|161|233|262
Synon: METB: M000104_DL-_correct
Synon: METB N: 2,3,4-trihydroxybutanal
Synon: METB N: D-(&#8722;)-Erythrose
Synon: METB N: D-(-)-Erythrose
Synon: METB N: D-2,3,4-Trihydroxy-butyraldehyde
Synon: METB N: D-erythrose
Synon: METB N: D-erythro-tetrose
Synon: METB N: Erythrose
Synon: METB CAS: 533-49-3
Synon: METB MAPMAN: Erythrose
Synon: METB InChI: InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2
Synon: METB InChIKey: YTBSYETUWUMLBZ-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Tetrose)
Synon: METB: M000104_D-_preferred
Synon: METB N: 2,3,4-trihydroxybutanal
Synon: METB N: D-(&#8722;)-Erythrose
Synon: METB N: D-(-)-Erythrose
Synon: METB N: D-2,3,4-Trihydroxy-butyraldehyde
Synon: METB N: D-erythrose
Synon: METB N: D-erythro-tetrose
Synon: METB N: Erythrose
Synon: METB CAS: 583-50-6
Synon: METB KEGG: C01796
Synon: METB MAPMAN: Erythrose
Synon: METB InChI: InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1
Synon: METB InChIKey: YTBSYETUWUMLBZ-IUYQGCFVSA-N
Synon: METB CLASS: Sugar (Tetrose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6e59a9f7-60b1-4dd9-9385-664678ce8c97.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H35NO4Si3
MW: 365,689
CAS#: 56196-36-2
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 476
Num Peaks: 113
 70 22; 71 22; 72 81; 76 22; 77 18; 
 79 4; 82 14; 83 4; 84 24; 85 20; 
 86 16; 87 34; 88 28; 89 461; 90 40; 
 91 21; 96 2; 97 2; 98 7; 99 16; 
 100 158; 101 117; 102 66; 103 425; 104 43; 
 105 51; 106 4; 107 3; 111 4; 112 6; 
 113 11; 114 15; 115 40; 116 24; 117 1000; 
 118 100; 119 85; 120 6; 121 3; 126 10; 
 127 8; 128 6; 129 98; 130 187; 131 122; 
 132 24; 133 258; 134 35; 135 23; 140 3; 
 142 7; 143 10; 144 3; 145 10; 146 4; 
 150 13; 151 6; 154 10; 156 3; 157 2; 
 158 11; 159 45; 160 34; 161 362; 162 46; 
 163 47; 164 6; 165 3; 172 9; 173 8; 
 174 4; 175 15; 176 3; 177 34; 178 6; 
 179 3; 185 3; 186 6; 187 3; 188 3; 
 189 34; 190 12; 191 9; 200 13; 201 17; 
 202 5; 203 11; 204 24; 205 658; 206 129; 
 207 58; 208 6; 216 6; 217 44; 218 9; 
 219 7; 221 4; 230 2; 231 5; 232 3; 
 233 38; 234 11; 235 5; 244 4; 246 4; 
 262 17; 263 3; 288 3; 291 6; 334 2; 
 350 2; 365 6; 366 2; 

Name: M000000_A145002-101-xxx_NA_424524,09_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 424524,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A145002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145002-101-xxx_
Synon: MST SEL MASS: 243|258|133|83|157
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ea9d3b54-c631-4ca8-a98f-d8b80ddaad4a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 477
Num Peaks: 188
 70 36; 71 52; 72 16; 76 71; 77 57; 
 78 44; 79 85; 80 66; 81 74; 82 311; 
 83 459; 84 49; 85 123; 86 44; 87 38; 
 88 30; 89 55; 90 14; 91 60; 92 22; 
 93 52; 94 11; 95 46; 96 79; 97 14; 
 99 77; 101 87; 102 19; 103 63; 105 11; 
 106 11; 108 16; 110 55; 111 30; 114 19; 
 115 134; 117 16; 118 14; 119 36; 120 22; 
 123 22; 125 11; 127 44; 129 44; 132 33; 
 133 145; 134 25; 135 19; 136 22; 142 36; 
 143 36; 146 11; 150 19; 154 19; 155 14; 
 157 82; 159 27; 160 22; 161 27; 167 19; 
 168 38; 169 38; 170 46; 171 77; 176 25; 
 177 22; 179 30; 183 33; 193 19; 195 14; 
 197 16; 198 25; 199 22; 203 27; 205 11; 
 206 25; 210 16; 215 11; 216 14; 218 19; 
 221 27; 222 16; 223 14; 227 19; 228 14; 
 229 16; 230 14; 231 19; 237 11; 238 19; 
 243 1000; 244 213; 245 101; 246 14; 247 49; 
 253 14; 254 22; 255 16; 256 14; 258 104; 
 259 25; 264 30; 265 16; 270 41; 271 25; 
 282 11; 284 11; 286 14; 287 19; 288 22; 
 289 16; 291 11; 292 19; 298 25; 301 11; 
 302 16; 304 11; 310 11; 313 16; 315 27; 
 330 16; 331 16; 337 16; 338 16; 339 11; 
 340 22; 341 14; 342 27; 344 11; 347 11; 
 350 16; 353 27; 356 14; 357 19; 358 11; 
 361 19; 363 25; 364 19; 365 11; 370 14; 
 381 11; 384 14; 385 14; 387 36; 388 11; 
 389 25; 390 11; 392 11; 408 16; 410 11; 
 411 14; 415 11; 416 11; 425 11; 426 11; 
 427 14; 428 14; 431 16; 438 14; 450 14; 
 454 11; 455 16; 456 16; 457 14; 466 11; 
 467 19; 472 16; 473 11; 479 27; 480 22; 
 487 22; 488 11; 492 16; 495 11; 498 16; 
 505 14; 506 14; 509 11; 510 22; 511 14; 
 512 14; 517 22; 518 16; 521 11; 522 19; 
 528 14; 545 14; 569 14; 

Name: M000000_A145003-101-xxx_NA_425273,84_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 425273,84
Synon: RI MDN35 FAME: PRED
Synon: MST: A145003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145003-101-xxx_
Synon: MST SEL MASS: 257|272|167|205|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e70014f6-4716-420a-ad95-4a8a7915d1dc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 478
Num Peaks: 296
 71 12; 72 11; 76 43; 77 17; 79 92; 
 80 19; 81 68; 83 20; 87 78; 88 45; 
 93 34; 94 9; 95 4; 99 12; 101 20; 
 103 8; 105 21; 106 10; 107 5; 109 34; 
 111 17; 113 22; 114 30; 122 7; 123 13; 
 125 9; 128 40; 131 49; 132 13; 133 54; 
 135 10; 136 6; 139 10; 141 31; 142 12; 
 144 12; 146 5; 151 10; 154 5; 155 38; 
 156 40; 159 5; 160 23; 161 6; 163 11; 
 164 8; 165 13; 166 11; 167 87; 168 16; 
 169 46; 170 14; 171 37; 172 12; 181 6; 
 182 23; 183 26; 184 31; 185 8; 186 8; 
 189 10; 190 4; 196 9; 197 18; 198 20; 
 202 4; 204 17; 205 57; 206 15; 207 30; 
 210 18; 211 4; 212 4; 215 7; 216 15; 
 221 14; 224 4; 225 15; 226 11; 227 6; 
 228 15; 229 16; 230 8; 241 7; 242 8; 
 244 18; 245 12; 253 6; 254 4; 255 37; 
 256 22; 257 1000; 258 229; 259 83; 260 17; 
 261 13; 262 12; 264 5; 265 4; 266 16; 
 267 7; 268 7; 269 12; 270 6; 272 70; 
 273 27; 274 13; 275 5; 276 9; 277 16; 
 278 6; 279 8; 281 5; 283 7; 284 12; 
 287 7; 290 8; 291 4; 292 10; 293 12; 
 294 7; 295 10; 296 7; 299 4; 300 7; 
 301 9; 302 7; 303 4; 304 14; 309 11; 
 310 5; 312 4; 316 6; 317 4; 318 7; 
 319 6; 322 6; 323 4; 324 13; 326 13; 
 327 7; 328 16; 329 11; 330 7; 331 4; 
 332 16; 336 4; 339 6; 340 10; 341 6; 
 342 12; 345 10; 346 6; 348 12; 349 7; 
 353 9; 354 9; 355 5; 360 7; 363 6; 
 364 5; 365 5; 371 14; 372 10; 373 10; 
 375 11; 376 15; 377 7; 378 11; 379 11; 
 380 14; 382 13; 383 7; 386 4; 387 4; 
 388 12; 391 10; 393 8; 394 11; 395 8; 
 396 10; 399 8; 400 8; 404 13; 408 12; 
 409 11; 410 9; 411 5; 412 11; 413 12; 
 417 6; 419 4; 420 11; 421 13; 426 4; 
 427 9; 429 10; 430 13; 432 7; 433 6; 
 434 10; 435 10; 436 9; 437 5; 438 8; 
 439 5; 440 13; 441 15; 442 11; 444 15; 
 445 8; 446 5; 447 8; 449 6; 450 5; 
 451 9; 452 15; 453 8; 455 8; 457 11; 
 458 10; 459 4; 460 11; 461 4; 462 7; 
 463 4; 464 7; 465 5; 466 8; 468 13; 
 472 5; 473 10; 474 6; 475 8; 476 12; 
 479 9; 480 4; 481 6; 482 8; 483 15; 
 484 9; 485 7; 486 7; 487 4; 488 9; 
 489 12; 493 5; 496 10; 497 13; 498 5; 
 499 4; 500 7; 501 12; 502 14; 505 10; 
 506 15; 507 5; 510 4; 511 5; 513 19; 
 514 15; 515 9; 516 4; 518 8; 521 9; 
 522 8; 524 9; 526 15; 527 12; 529 6; 
 530 10; 532 5; 533 13; 534 16; 535 7; 
 537 9; 540 12; 541 8; 544 12; 545 19; 
 546 6; 548 14; 549 10; 551 6; 554 8; 
 556 4; 557 4; 564 5; 565 4; 566 5; 
 575 5; 577 5; 582 4; 584 9; 589 4; 
 590 5; 

Name: M000000_A145004-101-xxx_NA_423831,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 423831,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A145004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145004-101-xxx_
Synon: MST SEL MASS: 172|82|243|274|257
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2063db77-b055-4c07-8f8d-100d128408ee.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 479
Num Peaks: 29
 71 32; 78 8; 80 19; 81 16; 82 1000; 
 83 61; 86 15; 88 12; 98 15; 101 34; 
 102 14; 114 13; 115 13; 129 17; 131 16; 
 133 16; 134 6; 140 7; 142 10; 170 16; 
 172 861; 173 111; 174 87; 175 8; 176 6; 
 243 63; 245 6; 274 47; 275 9; 

Name: M000000_A145005-101-xxx_NA_427511,03_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 427511,03
Synon: RI MDN35 FAME: PRED
Synon: MST: A145005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145005-101-xxx_
Synon: MST SEL MASS: 174|168|241|257|86
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f2e03d92-6230-47e2-a63a-820cc374380a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 480
Num Peaks: 41
 77 63; 86 348; 89 100; 93 25; 96 160; 
 100 173; 101 125; 102 88; 104 25; 113 113; 
 114 50; 116 25; 119 38; 126 25; 128 63; 
 130 100; 131 50; 132 25; 142 50; 143 25; 
 156 25; 158 50; 168 448; 169 100; 170 100; 
 171 25; 172 63; 174 1000; 175 173; 176 75; 
 188 25; 190 63; 198 25; 200 50; 202 38; 
 215 25; 241 50; 245 25; 246 13; 257 160; 
 258 38; 

Name: M000000_A145006-101-xxx_NA_429800,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 429800,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A145006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145006-101-xxx_
Synon: MST SEL MASS: 232|202|257|117|200
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8ff8a563-73f5-4491-ba91-f225c86c9e89.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 481
Num Peaks: 30
 70 61; 76 46; 77 46; 79 137; 100 152; 
 101 30; 102 46; 103 106; 117 1000; 118 91; 
 119 46; 128 152; 130 241; 131 76; 132 30; 
 133 61; 142 30; 144 46; 160 393; 161 46; 
 202 46; 216 30; 218 287; 219 76; 220 46; 
 232 226; 233 46; 234 46; 245 61; 257 15; 

Name: M000000_A145007-101-xxx_NA_430135,28_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 430135,28
Synon: RI MDN35 FAME: PRED
Synon: MST: A145007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145007-101-xxx_
Synon: MST SEL MASS: 117|349|160|218|245
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/18c99153-9676-4e11-8947-77acb64dd703.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 482
Num Peaks: 33
 70 20; 79 90; 99 20; 100 80; 101 20; 
 103 30; 115 20; 117 1000; 118 90; 119 40; 
 128 30; 130 30; 131 30; 132 20; 133 40; 
 142 30; 144 10; 160 30; 172 10; 174 10; 
 188 10; 191 10; 200 20; 202 20; 216 30; 
 218 60; 219 20; 232 299; 233 60; 234 20; 
 244 20; 257 20; 349 10; 

Name: M000000_A145008-101-xxx_NA_433654,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 433654,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A145008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145008-101-xxx_
Synon: MST SEL MASS: 350|262|221|207|131
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ef71db09-a492-48ad-84df-785f9ddcee07.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 483
Num Peaks: 24
 77 133; 78 166; 79 1000; 86 110; 87 187; 
 101 110; 103 110; 117 164; 131 378; 133 327; 
 160 185; 174 119; 188 110; 193 65; 205 98; 
 207 387; 208 65; 221 250; 235 77; 262 143; 
 350 852; 351 271; 352 173; 365 86; 

Name: M000929_A145011-101-xxx_NA_440094,94_PRED_MDN35_FAME_Cysteamine (3TMS)
Synon: MST N: Cysteamine (3TMS)
Synon: RI: 440094,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A145011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000929_NA_correct
Synon: METB N: 2-amino-1-ethanethiol
Synon: METB N: 2-aminoethanethiol
Synon: METB N: 2-Aminoethanethiol
Synon: METB N: 2-AMINO-ETHANETHIOL
Synon: METB N: beta-aminoethanethiol
Synon: METB N: beta-aminoethylthiol
Synon: METB N: beta-MEA
Synon: METB N: beta-mercaptoethylamine
Synon: METB N: beta-Mercaptoethylamine
Synon: METB N: cysteamine
Synon: METB N: Cysteamine
Synon: METB N: Decarboxycysteine
Synon: METB N: MEA
Synon: METB N: mercaptamina
Synon: METB N: mercaptamine
Synon: METB N: mercaptaminum
Synon: METB N: Thioethanolamine
Synon: METB CAS: 60-23-1
Synon: METB KEGG: C01678
Synon: METB InChI: InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2
Synon: METB InChIKey: UFULAYFCSOUIOV-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e534b5f9-9516-45a5-bd86-68778dc7747b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H31NSSi3
MW: 293,693
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 484
Num Peaks: 138
 70 48; 71 28; 72 66; 76 14; 77 24; 
 78 1; 79 0; 81 0; 82 3; 83 7; 
 84 13; 85 22; 86 624; 87 60; 88 25; 
 89 16; 90 15; 91 18; 92 3; 93 1; 
 96 1; 97 1; 98 9; 99 13; 100 459; 
 101 60; 102 40; 103 8; 104 8; 105 10; 
 106 2; 107 0; 110 0; 111 0; 112 2; 
 113 19; 114 36; 115 18; 116 63; 117 26; 
 118 15; 119 8; 120 1; 121 0; 122 0; 
 126 1; 127 1; 128 4; 129 6; 130 125; 
 131 40; 132 22; 133 8; 134 2; 135 1; 
 138 0; 139 0; 140 1; 141 0; 142 2; 
 143 0; 144 7; 145 2; 146 10; 150 1; 
 151 1; 153 0; 155 2; 156 5; 157 1; 
 158 10; 159 2; 160 1; 161 1; 162 0; 
 163 3; 164 1; 165 0; 166 0; 169 0; 
 171 0; 172 31; 173 7; 174 1000; 175 182; 
 176 82; 177 10; 178 2; 179 1; 180 0; 
 186 0; 187 1; 188 10; 189 2; 190 103; 
 191 19; 192 14; 193 1; 204 24; 205 5; 
 206 3; 207 0; 214 0; 216 0; 227 2; 
 229 0; 254 0; 255 0; 258 0; 262 0; 
 276 0; 278 14; 279 3; 280 2; 286 0; 
 291 0; 307 0; 313 0; 373 0; 375 0; 
 383 0; 392 0; 402 0; 437 0; 459 0; 
 462 0; 476 0; 480 0; 488 0; 513 0; 
 522 0; 545 0; 548 0; 567 0; 573 0; 
 580 0; 583 0; 593 0; 

Name: M000884_A145012-101-xxx_NA_410880,88_TRUE_MDN35_FAME_Isobutanoic acid, 3-amino- (3TMS)
Synon: MST N: Isobutanoic acid, 3-amino- (3TMS)
Synon: RI: 410880,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A145012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000884_NA_correct
Synon: METB N: 2-(aminomethyl)propionic acid
Synon: METB N: 3-amino-2-methylpropanoic acid
Synon: METB N: 3-Aminoisobutyrate (BAIB)
Synon: METB N: 3-aminoisobutyric acid
Synon: METB N: alpha-Methyl-beta-alanine
Synon: METB N: BAIB
Synon: METB N: beta-aminoisobutyric acid
Synon: METB N: Isobutanoic acid, 3-amino-
Synon: METB KEGG: C01205
Synon: METB InChI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
Synon: METB InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bacc1166-b58a-4335-9086-7ccc5cc4840f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H33NO2Si3
MW: 319,663
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 485
Num Peaks: 283
 70 9; 71 9; 72 25; 76 8; 80 0; 
 81 0; 82 1; 83 3; 85 11; 86 466; 
 87 56; 88 23; 89 3; 90 0; 91 0; 
 92 0; 94 0; 95 4; 96 1; 97 1; 
 98 3; 99 15; 100 331; 101 45; 102 31; 
 103 14; 104 3; 105 5; 106 1; 107 0; 
 108 0; 109 1; 110 1; 111 1; 112 7; 
 113 18; 114 32; 115 20; 116 22; 117 46; 
 118 10; 119 20; 120 3; 121 2; 122 0; 
 123 0; 124 1; 125 1; 126 2; 127 1; 
 128 8; 129 16; 130 166; 131 84; 132 31; 
 133 229; 134 37; 135 19; 136 3; 137 1; 
 138 1; 139 1; 140 2; 141 1; 142 18; 
 143 8; 144 11; 145 6; 146 26; 150 4; 
 151 1; 152 0; 153 0; 156 2; 157 1; 
 158 9; 159 4; 160 27; 161 6; 162 3; 
 163 1; 164 0; 165 0; 166 0; 167 0; 
 168 0; 169 0; 170 0; 171 1; 172 10; 
 173 5; 174 1000; 175 248; 176 121; 177 17; 
 178 4; 179 1; 180 1; 181 0; 182 0; 
 183 0; 184 0; 185 0; 186 6; 187 5; 
 188 8; 189 4; 190 5; 191 3; 192 1; 
 193 1; 194 1; 195 1; 196 1; 197 0; 
 198 1; 199 0; 200 1; 201 1; 202 3; 
 203 2; 204 9; 205 4; 206 2; 207 1; 
 208 0; 209 0; 210 0; 211 0; 212 0; 
 213 0; 214 1; 215 1; 216 4; 217 1; 
 218 4; 219 3; 220 1; 221 1; 222 0; 
 223 0; 224 0; 225 0; 226 0; 227 0; 
 228 1; 229 1; 230 1; 231 0; 232 1; 
 233 0; 234 0; 235 0; 236 0; 238 0; 
 239 0; 240 0; 241 0; 242 0; 244 0; 
 245 0; 246 12; 247 4; 248 374; 249 116; 
 250 67; 251 14; 252 4; 253 1; 254 0; 
 255 0; 256 0; 257 0; 258 0; 259 0; 
 260 0; 261 0; 262 2; 263 1; 264 0; 
 265 0; 266 0; 267 0; 268 0; 269 0; 
 270 0; 271 0; 272 0; 273 0; 274 1; 
 275 1; 276 1; 277 1; 278 0; 279 0; 
 280 0; 281 2; 282 1; 283 1; 284 0; 
 285 0; 286 1; 287 0; 288 5; 289 2; 
 290 1; 291 0; 292 0; 293 0; 294 0; 
 295 0; 296 0; 297 0; 298 0; 299 0; 
 301 0; 302 3; 303 1; 304 131; 305 43; 
 306 23; 307 5; 308 1; 309 0; 310 0; 
 311 0; 312 0; 313 0; 314 0; 318 0; 
 319 1; 320 0; 321 0; 323 0; 324 0; 
 325 0; 326 0; 327 1; 328 0; 329 0; 
 330 0; 337 0; 340 0; 341 0; 342 0; 
 343 0; 344 0; 355 0; 356 0; 357 0; 
 360 0; 371 0; 373 0; 376 0; 381 0; 
 386 0; 390 0; 391 0; 399 0; 400 0; 
 406 0; 415 0; 417 0; 428 0; 481 0; 
 482 0; 484 0; 493 0; 497 0; 505 0; 
 506 0; 514 0; 516 0; 568 0; 569 0; 
 570 0; 576 0; 577 0; 580 0; 581 0; 
 590 0; 596 0; 598 0; 

Name: M000923_A145013-101-xxx_NA_466462,5_TRUE_MDN35_FAME_Butanoic acid, 4-methylthio-2-oxo- (1MEOX) (1TMS) MP
Synon: MST N: Butanoic acid, 4-methylthio-2-oxo- (1MEOX) (1TMS) MP
Synon: RI: 466462,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A145013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000923_NA_correct
Synon: METB N: 2-keto-4-methylthiobutyric acid
Synon: METB N: 4-(methylsulfanyl)-2-oxobutanoic acid
Synon: METB N: 4-methylthio-2-oxobutanoic acid
Synon: METB N: alpha-oxo-gamma-methylthiobutyric acid
Synon: METB N: Butanoic acid, 4-methylthio-2-oxo-
Synon: METB KEGG: C01180
Synon: METB InChI: InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
Synon: METB InChIKey: SXFSQZDSUWACKX-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c3eeb5be-22b7-4d1b-aab3-e264d8d0cc9e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H19NO3SSi
MW: 249,404
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 486
Num Peaks: 67
 70 79; 71 41; 72 83; 76 101; 77 68; 
 78 16; 84 282; 85 57; 86 47; 87 6; 
 89 707; 90 45; 91 63; 92 9; 93 13; 
 94 11; 98 134; 99 57; 100 1000; 101 99; 
 102 62; 103 55; 104 7; 105 28; 110 3; 
 112 127; 113 15; 114 19; 115 24; 116 17; 
 117 8; 121 10; 122 6; 124 7; 128 19; 
 132 436; 133 35; 134 25; 135 2; 142 40; 
 146 4; 156 23; 160 20; 165 2; 170 26; 
 171 18; 172 38; 174 11; 186 97; 191 3; 
 194 2; 202 56; 203 13; 206 4; 208 8; 
 218 870; 219 125; 220 73; 224 3; 234 40; 
 251 3; 375 3; 395 3; 419 3; 455 1; 
 550 2; 597 2; 

Name: M000930_A145014-101-xxx_NA_434371,91_TRUE_MDN35_FAME_Aniline, 3,4-dimethyl- (1TMS)
Synon: MST N: Aniline, 3,4-dimethyl- (1TMS)
Synon: RI: 434371,91
Synon: RI MDN35 FAME: TRUE
Synon: MST: A145014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000930_NA_correct
Synon: METB N: 1-amino-3,4-dimethylbenzene
Synon: METB N: 3,4-dimethylaminobenzene
Synon: METB N: 3,4-dimethylaniline
Synon: METB N: 3,4-dimethylbenzenamine
Synon: METB N: 3,4-dimethylbenzene-1-amine
Synon: METB N: 3,4-dimethylbenzeneamine
Synon: METB N: 3,4-dimethylphenylamine
Synon: METB N: 3,4-xylidine
Synon: METB N: 3,4-xylylamine
Synon: METB N: 4-amino-1,2-dimethylbenzene
Synon: METB N: 4-amino-o-xylene
Synon: METB N: Aniline, 3,4-dimethyl-
Synon: METB InChI: InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3
Synon: METB InChIKey: DOLQYFPDPKPQSS-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/22ff1f82-8eb4-4c78-8f85-2d3a87e86f65.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H19NSi
MW: 193,361
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 487
Num Peaks: 59
 72 23; 77 178; 78 51; 79 71; 80 23; 
 81 28; 89 75; 90 26; 91 153; 93 58; 
 96 4; 97 10; 100 4; 103 29; 105 59; 
 106 39; 107 16; 108 6; 109 17; 111 5; 
 118 16; 119 32; 120 86; 121 25; 125 2; 
 126 1; 128 2; 132 51; 133 42; 134 38; 
 135 19; 136 10; 140 1; 141 4; 142 2; 
 145 8; 146 81; 150 20; 155 2; 160 39; 
 161 26; 162 219; 163 370; 164 70; 165 11; 
 174 6; 176 74; 177 46; 178 1000; 179 178; 
 180 53; 192 25; 193 375; 194 59; 195 16; 
 247 1; 314 1; 390 3; 579 3; 

Name: M000000_A145015-101-xxx_NA_438146,97_PRED_MDN35_FAME_NA145015
Synon: MST N: NA145015
Synon: RI: 438146,97
Synon: RI MDN35 FAME: PRED
Synon: MST: A145015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e1c96184-edca-44c4-bb80-68492e5bf368.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 488
Num Peaks: 203
 70 105; 71 69; 72 100; 76 14; 77 4; 
 78 5; 79 8; 80 15; 81 9; 82 458; 
 83 57; 84 76; 85 93; 86 1000; 87 124; 
 88 53; 89 246; 90 31; 91 10; 92 3; 
 95 6; 96 6; 97 14; 98 60; 99 48; 
 100 511; 101 101; 102 277; 103 163; 104 25; 
 105 24; 106 5; 107 4; 108 3; 109 4; 
 110 10; 111 8; 112 48; 113 52; 114 205; 
 115 52; 116 80; 117 143; 118 26; 119 13; 
 122 12; 123 3; 124 10; 125 5; 126 43; 
 127 15; 128 53; 129 41; 130 181; 131 90; 
 132 35; 133 65; 134 9; 135 4; 136 4; 
 137 5; 138 21; 139 13; 140 15; 141 4; 
 142 30; 143 13; 144 44; 145 10; 146 54; 
 153 21; 154 692; 155 235; 156 72; 157 13; 
 158 36; 159 14; 160 34; 161 11; 162 21; 
 163 13; 168 3; 169 14; 170 43; 171 16; 
 172 276; 173 87; 174 852; 175 159; 176 72; 
 177 10; 178 4; 179 3; 180 5; 186 25; 
 187 27; 188 15; 189 11; 190 29; 191 27; 
 192 8; 193 7; 198 3; 199 3; 200 9; 
 201 35; 202 14; 203 6; 204 3; 205 22; 
 206 4; 207 5; 210 3; 211 3; 213 9; 
 214 6; 215 3; 216 8; 217 7; 221 7; 
 223 3; 225 3; 226 4; 227 36; 228 13; 
 229 18; 230 4; 234 25; 235 5; 236 4; 
 241 4; 242 4; 243 183; 244 47; 245 19; 
 246 5; 249 3; 251 4; 252 3; 253 4; 
 259 6; 260 4; 261 5; 262 7; 265 3; 
 281 89; 282 24; 283 10; 284 4; 287 4; 
 288 7; 290 3; 297 5; 298 3; 299 4; 
 315 3; 317 3; 319 3; 325 9; 326 5; 
 327 46; 328 16; 329 12; 330 7; 333 3; 
 341 13; 343 5; 351 3; 364 3; 365 7; 
 366 5; 367 4; 368 4; 376 3; 381 4; 
 382 4; 383 5; 385 5; 395 3; 399 9; 
 400 5; 401 4; 407 4; 414 4; 415 16; 
 416 9; 417 8; 440 4; 465 4; 467 4; 
 469 4; 503 8; 504 4; 507 3; 515 3; 
 520 4; 528 3; 549 3; 566 4; 573 4; 
 577 4; 579 4; 584 4; 

Name: M000000_A145016-101-xxx_NA_437562,81_PRED_MDN35_FAME_NA145016 (classified unknown)
Synon: MST N: NA145016 (classified unknown)
Synon: RI: 437562,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A145016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/665ac2dc-49cb-4284-a05c-1b1cdefe2a0b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 489
Num Peaks: 251
 70 35; 71 21; 72 81; 76 20; 77 13; 
 80 2; 81 1; 82 36; 83 10; 84 158; 
 85 28; 86 16; 87 27; 88 40; 89 471; 
 90 42; 91 21; 92 0; 93 0; 95 1; 
 96 2; 97 3; 98 13; 99 12; 100 90; 
 101 110; 102 48; 103 1000; 104 104; 105 126; 
 106 9; 107 4; 109 0; 111 3; 112 8; 
 113 21; 114 83; 115 50; 116 62; 117 347; 
 118 43; 119 51; 120 6; 121 3; 124 1; 
 125 0; 126 12; 127 5; 128 165; 129 49; 
 130 95; 131 163; 132 28; 133 366; 134 48; 
 135 25; 136 2; 137 1; 138 1; 140 1; 
 141 2; 142 134; 143 25; 144 150; 145 24; 
 146 18; 150 6; 151 2; 152 1; 155 1; 
 156 9; 157 4; 158 21; 159 7; 160 1; 
 161 4; 162 2; 163 79; 164 13; 165 8; 
 166 1; 168 0; 170 2; 171 2; 172 313; 
 173 348; 174 69; 175 29; 176 5; 177 9; 
 178 2; 179 1; 180 0; 185 1; 186 36; 
 187 11; 188 15; 189 28; 190 8; 191 162; 
 192 29; 193 13; 194 1; 195 0; 196 0; 
 197 0; 200 16; 201 67; 202 51; 203 16; 
 204 7; 205 14; 206 2; 207 10; 208 3; 
 209 1; 214 3; 215 1; 216 34; 217 13; 
 219 2; 220 0; 221 4; 222 1; 223 1; 
 225 0; 228 1; 229 1; 230 5; 231 3; 
 232 2; 233 0; 235 0; 237 0; 244 7; 
 245 2; 246 4; 247 1; 248 0; 252 0; 
 253 0; 256 0; 260 8; 261 2; 262 57; 
 263 13; 264 6; 265 1; 268 0; 270 0; 
 274 0; 275 1; 277 1; 278 0; 279 0; 
 287 0; 288 1; 289 0; 291 0; 292 0; 
 293 2; 294 0; 295 0; 303 0; 305 0; 
 306 0; 311 0; 313 0; 316 0; 318 1; 
 319 1; 320 1; 321 0; 331 0; 333 0; 
 334 2; 335 1; 337 0; 338 0; 343 0; 
 349 0; 350 4; 351 2; 352 0; 354 0; 
 356 0; 357 0; 365 17; 366 6; 367 3; 
 368 0; 370 0; 373 0; 377 0; 381 0; 
 384 0; 386 0; 388 0; 394 0; 399 0; 
 408 0; 409 0; 410 0; 412 0; 419 0; 
 423 0; 427 0; 433 0; 436 0; 443 0; 
 445 0; 453 0; 454 0; 458 0; 460 0; 
 462 0; 467 0; 477 0; 478 0; 484 0; 
 485 0; 486 0; 491 0; 492 0; 499 0; 
 500 0; 504 0; 505 0; 507 0; 513 0; 
 514 0; 517 0; 522 0; 524 0; 526 0; 
 532 0; 533 0; 534 0; 536 0; 538 0; 
 552 0; 555 0; 562 0; 566 0; 568 0; 
 572 0; 573 0; 576 0; 579 0; 596 0; 
 600 0; 

Name: M000000_A145017-101-xxx_NA_435004,94_PRED_MDN35_FAME_NA145017
Synon: MST N: NA145017
Synon: RI: 435004,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A145017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1c33971f-eff1-408c-84d9-f014e1355efb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 490
Num Peaks: 265
 70 179; 71 19; 72 86; 76 21; 77 33; 
 79 11; 80 12; 81 29; 82 127; 83 51; 
 84 63; 85 41; 86 45; 88 5; 92 6; 
 94 69; 95 17; 96 11; 97 9; 98 68; 
 99 51; 100 374; 101 75; 102 39; 103 41; 
 105 13; 108 10; 109 49; 110 27; 111 17; 
 112 36; 113 85; 114 81; 115 51; 116 183; 
 117 40; 122 26; 123 1; 124 4; 126 19; 
 127 19; 128 93; 129 24; 130 170; 131 107; 
 132 26; 133 56; 135 14; 139 15; 140 19; 
 141 27; 142 156; 143 163; 144 50; 150 2; 
 151 1; 152 9; 153 16; 154 39; 155 65; 
 156 527; 157 212; 158 56; 159 27; 166 8; 
 167 88; 168 45; 170 120; 171 45; 172 69; 
 173 19; 178 3; 179 3; 180 6; 181 22; 
 182 30; 183 74; 184 1000; 185 161; 186 60; 
 187 8; 188 24; 196 5; 197 16; 198 40; 
 199 105; 200 32; 201 8; 202 9; 203 5; 
 204 1; 206 0; 207 3; 208 3; 209 15; 
 210 4; 211 13; 212 5; 213 17; 214 6; 
 215 2; 216 2; 221 5; 222 2; 223 3; 
 224 5; 225 27; 226 14; 227 84; 228 22; 
 229 48; 230 13; 231 9; 232 5; 233 1; 
 234 1; 236 1; 237 2; 238 8; 239 9; 
 240 8; 241 172; 242 45; 243 188; 244 55; 
 245 20; 246 4; 247 2; 248 1; 249 1; 
 251 0; 253 9; 254 8; 255 390; 256 114; 
 257 111; 258 26; 259 18; 260 5; 261 3; 
 262 2; 263 3; 264 8; 265 17; 266 3; 
 269 20; 270 7; 271 673; 272 191; 273 77; 
 274 22; 275 4; 276 2; 277 1; 278 1; 
 279 4; 281 26; 282 9; 284 16; 285 9; 
 286 6; 287 1; 288 2; 289 3; 290 3; 
 291 2; 292 2; 293 1; 294 1; 295 3; 
 297 78; 299 583; 300 176; 301 67; 302 10; 
 303 3; 304 3; 305 2; 307 1; 308 1; 
 310 0; 311 3; 312 27; 313 16; 314 151; 
 315 42; 316 16; 317 5; 318 2; 319 0; 
 320 0; 321 5; 322 1; 323 0; 324 0; 
 332 1; 334 0; 335 1; 336 0; 347 0; 
 350 1; 351 0; 352 0; 354 1; 357 0; 
 359 0; 362 4; 363 0; 364 1; 366 1; 
 367 1; 368 0; 370 0; 373 1; 379 1; 
 382 0; 391 0; 395 0; 402 1; 406 1; 
 409 0; 412 1; 413 1; 416 0; 427 0; 
 435 1; 438 1; 444 1; 452 1; 454 1; 
 457 1; 466 0; 471 0; 472 0; 473 0; 
 475 2; 483 1; 484 0; 489 1; 490 1; 
 497 1; 501 1; 506 0; 510 1; 512 1; 
 524 1; 528 1; 532 0; 533 1; 534 2; 
 535 1; 550 1; 557 1; 569 0; 571 0; 
 573 1; 576 1; 580 1; 585 1; 586 0; 
 587 1; 591 0; 593 1; 594 1; 600 0; 

Name: M000000_A145018-101-xxx_NA_437743,16_PRED_MDN35_FAME_NA145018
Synon: MST N: NA145018
Synon: RI: 437743,16
Synon: RI MDN35 FAME: PRED
Synon: MST: A145018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1073e258-fd04-4e21-9a81-da6fcc9bdb1b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 491
Num Peaks: 103
 70 20; 71 16; 72 32; 76 9; 77 45; 
 78 12; 79 15; 80 12; 81 5; 83 7; 
 84 19; 85 5; 87 53; 88 11; 89 107; 
 90 45; 91 39; 92 12; 93 17; 94 6; 
 95 5; 101 5; 102 9; 103 36; 104 13; 
 105 48; 106 13; 107 9; 108 2; 109 1; 
 110 0; 113 1; 114 6; 115 27; 116 62; 
 117 174; 118 37; 119 48; 120 17; 121 10; 
 122 3; 127 2; 128 16; 129 14; 130 105; 
 131 52; 132 49; 133 41; 134 45; 135 8; 
 136 2; 137 1; 140 0; 141 6; 142 6; 
 143 20; 144 85; 145 85; 146 103; 150 1; 
 155 3; 156 63; 157 14; 158 21; 159 13; 
 160 22; 161 5; 162 3; 163 1; 164 0; 
 167 0; 168 1; 169 3; 170 21; 171 5; 
 172 25; 173 8; 174 1000; 175 190; 176 56; 
 177 6; 178 1; 180 1; 181 1; 182 2; 
 183 1; 184 6; 185 2; 186 6; 187 5; 
 188 60; 189 770; 190 156; 191 40; 192 4; 
 195 0; 223 0; 227 1; 228 0; 280 0; 
 351 0; 371 0; 504 0; 

Name: M000000_A145019-101-xxx_NA_430981,69_PRED_MDN35_FAME_Dihydroxymalonic-acid_4TMS
Synon: MST N: Dihydroxymalonic-acid_4TMS
Synon: RI: 430981,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A145019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0f5b355e-88c3-4847-b379-a8a601e7c9c0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 492
Num Peaks: 85
 70 14; 71 14; 76 17; 77 21; 78 21; 
 79 100; 80 7; 81 3; 82 3; 83 3; 
 84 21; 85 14; 86 3; 87 7; 89 10; 
 90 3; 91 3; 93 7; 95 3; 96 3; 
 97 3; 99 7; 100 3; 101 7; 102 10; 
 103 10; 104 3; 105 10; 106 3; 107 3; 
 113 3; 115 14; 116 3; 117 52; 118 7; 
 119 10; 127 3; 129 3; 131 134; 132 17; 
 133 107; 134 14; 135 14; 145 7; 150 17; 
 151 3; 161 3; 163 3; 173 3; 175 14; 
 177 7; 189 10; 190 14; 191 10; 192 3; 
 193 3; 204 3; 205 17; 206 3; 207 31; 
 208 3; 209 3; 219 3; 221 248; 222 62; 
 223 34; 224 7; 249 3; 293 3; 305 3; 
 307 1000; 308 310; 309 176; 310 34; 311 7; 
 321 3; 381 55; 382 21; 383 14; 384 3; 
 409 162; 410 66; 411 34; 412 10; 413 3; 

Name: M000000_A145020-101-xxx_NA_432413,25_PRED_MDN35_FAME_Unknown#bth-pae-030
Synon: MST N: Unknown#bth-pae-030
Synon: RI: 432413,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A145020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0e1feb19-c41b-46f2-929d-3f582e3c78a7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 493
Num Peaks: 53
 70 68; 71 13; 72 51; 76 55; 77 24; 
 79 6; 81 3; 82 10; 84 74; 85 11; 
 86 26; 88 6; 91 3; 92 6; 94 29; 
 95 15; 96 6; 97 18; 100 204; 101 19; 
 102 8; 107 1; 108 1; 109 5; 110 19; 
 111 5; 112 7; 113 6; 114 2; 120 2; 
 123 2; 125 46; 126 8; 127 46; 128 6; 
 138 19; 139 7; 140 3; 152 13; 153 2; 
 162 1; 163 2; 166 1; 168 1000; 169 121; 
 170 45; 171 3; 180 7; 181 1; 183 378; 
 184 53; 185 16; 209 1; 

Name: M000000_A145021-101-xxx_NA_433870,72_PRED_MDN35_FAME_Unknown#bth-pae-063
Synon: MST N: Unknown#bth-pae-063
Synon: RI: 433870,72
Synon: RI MDN35 FAME: PRED
Synon: MST: A145021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145021-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/93c09dd6-d08d-4386-9405-cbcdb94eeb39.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 494
Num Peaks: 59
 78 14; 79 51; 80 12; 81 17; 83 8; 
 86 28; 87 9; 93 60; 95 21; 104 6; 
 105 15; 107 5; 111 7; 115 18; 116 8; 
 119 12; 120 8; 130 196; 131 183; 133 188; 
 134 18; 135 53; 144 25; 151 10; 158 18; 
 160 55; 161 6; 174 44; 175 11; 176 4; 
 185 63; 186 7; 188 6; 200 7; 201 13; 
 202 6; 203 8; 212 10; 217 16; 219 6; 
 232 5; 239 58; 240 13; 247 5; 255 543; 
 257 51; 259 8; 275 1000; 276 195; 277 390; 
 278 69; 279 30; 280 5; 290 149; 291 35; 
 292 58; 293 14; 294 5; 334 2; 

Name: M001227_A145025-101-xxx_NA_438331,06_PRED_MDN35_FAME_Glycinamide (3TMS)
Synon: MST N: Glycinamide (3TMS)
Synon: RI: 438331,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A145025-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A145025-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001227_NA_correct
Synon: METB N: 2-aminoacetamide
Synon: METB N: 2-Aminoacetamide
Synon: METB N: AMINOMETHYLAMIDE
Synon: METB N: Glycinamid
Synon: METB N: glycinamide
Synon: METB N: Glycinamide
Synon: METB N: glycine amide
Synon: METB InChI: InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)
Synon: METB InChIKey: BEBCJVAWIBVWNZ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5e8ff5cd-45d8-4e70-b146-4f84e7828ac8.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 498
Num Peaks: 97
 70 33; 71 11; 72 61; 76 10; 77 6; 
 78 5; 80 3; 82 9; 83 3; 85 16; 
 86 597; 87 61; 88 25; 89 11; 91 0; 
 96 0; 98 2; 99 9; 101 45; 102 100; 
 103 23; 104 7; 105 3; 113 26; 114 11; 
 115 16; 116 41; 117 72; 118 12; 119 11; 
 121 1; 122 1; 126 2; 129 10; 130 91; 
 131 56; 132 38; 133 72; 134 15; 135 7; 
 136 1; 138 1; 139 0; 141 0; 142 3; 
 143 2; 144 18; 145 3; 146 51; 155 6; 
 158 18; 159 9; 160 15; 161 4; 162 1; 
 171 1; 172 17; 173 5; 174 1000; 175 195; 
 176 93; 177 12; 178 2; 187 12; 188 11; 
 189 3; 191 3; 192 0; 201 1; 202 2; 
 204 1; 215 0; 244 2; 247 2; 248 34; 
 249 13; 250 8; 251 2; 275 55; 276 19; 
 277 8; 278 2; 279 0; 293 0; 304 0; 
 305 0; 316 0; 326 0; 343 0; 378 0; 
 448 0; 480 0; 540 0; 556 0; 573 0; 
 597 1; 600 0; 

Name: M000019_A146001-101-xxx_NA_405393,81_PRED_MDN35_FAME_Homoserine (3TMS)
Synon: MST N: Homoserine (3TMS)
Synon: RI: 405393,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A146001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A146001-101-xxx_
Synon: MST SEL MASS: 218|128|292|230|202
Synon: METB: M000019_L-_preferred
Synon: METB N: (2S)-2-amino-4-hydroxybutanoic acid
Synon: METB N: (S)-2-Amino-4-hydroxybutyric acid
Synon: METB N: 2-Amino-4-hydroxybutyric acid
Synon: METB N: 5-(Aminomethyl)-2-chloropyridine
Synon: METB N: Butanoic acid, 2-amino-4-hydroxy-, L-
Synon: METB N: Homoserine
Synon: METB N: Homoserine, L-
Synon: METB N: Hse
Synon: METB N: L-homoserine
Synon: METB N: L-Homoserine
Synon: METB CAS: 672-15-1
Synon: METB KEGG: C00263
Synon: METB MAPMAN: homoserine
Synon: METB InChI: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
Synon: METB InChIKey: UKAUYVFTDYCKQA-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e75273d0-00b2-431a-9c7a-6c2347b9565e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H33NO3Si3
MW: 335,663
CAS#: 56273-04-2
Comment: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 499
Num Peaks: 98
 70 22; 71 21; 72 50; 76 16; 77 19; 
 82 6; 83 10; 84 29; 85 18; 86 27; 
 87 21; 88 8; 89 9; 98 22; 99 15; 
 100 160; 101 48; 102 87; 103 483; 104 49; 
 105 25; 106 3; 110 3; 112 15; 113 8; 
 114 28; 115 21; 116 13; 117 37; 118 8; 
 119 16; 126 6; 127 5; 128 632; 129 93; 
 130 99; 131 92; 132 49; 133 108; 134 20; 
 135 11; 140 4; 142 9; 143 3; 144 12; 
 145 6; 146 30; 150 8; 151 4; 156 10; 
 157 4; 158 17; 159 7; 160 12; 161 5; 
 163 4; 172 14; 173 5; 174 41; 175 14; 
 176 10; 177 10; 178 3; 186 4; 188 12; 
 189 5; 190 4; 191 8; 193 2; 200 5; 
 202 61; 203 15; 204 10; 205 4; 214 4; 
 216 20; 217 12; 218 1000; 219 224; 220 95; 
 221 19; 222 5; 230 48; 231 12; 232 18; 
 233 5; 245 4; 246 3; 247 3; 290 3; 
 292 42; 293 14; 294 8; 320 18; 321 7; 
 322 3; 335 10; 336 3; 

Name: M000104_A146002-101-xxx_NA_405373,75_PRED_MDN35_FAME_Erythrose (1MEOX) (3TMS) MP
Synon: MST N: Erythrose (1MEOX) (3TMS) MP
Synon: RI: 405373,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A146002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A146002-101-xxx_
Synon: MST SEL MASS: 205|117|161|233|262
Synon: METB: M000104_DL-_correct
Synon: METB N: 2,3,4-trihydroxybutanal
Synon: METB N: D-(&#8722;)-Erythrose
Synon: METB N: D-(-)-Erythrose
Synon: METB N: D-2,3,4-Trihydroxy-butyraldehyde
Synon: METB N: D-erythrose
Synon: METB N: D-erythro-tetrose
Synon: METB N: Erythrose
Synon: METB CAS: 533-49-3
Synon: METB MAPMAN: Erythrose
Synon: METB InChI: InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2
Synon: METB InChIKey: YTBSYETUWUMLBZ-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Tetrose)
Synon: METB: M000104_D-_preferred
Synon: METB N: 2,3,4-trihydroxybutanal
Synon: METB N: D-(&#8722;)-Erythrose
Synon: METB N: D-(-)-Erythrose
Synon: METB N: D-2,3,4-Trihydroxy-butyraldehyde
Synon: METB N: D-erythrose
Synon: METB N: D-erythro-tetrose
Synon: METB N: Erythrose
Synon: METB CAS: 583-50-6
Synon: METB KEGG: C01796
Synon: METB MAPMAN: Erythrose
Synon: METB InChI: InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1
Synon: METB InChIKey: YTBSYETUWUMLBZ-IUYQGCFVSA-N
Synon: METB CLASS: Sugar (Tetrose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f925e892-4f86-42e3-bcb3-1eb538c8f4bf.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H35NO4Si3
MW: 365,689
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 500
Num Peaks: 132
 70 20; 71 21; 72 72; 76 18; 77 15; 
 82 46; 83 8; 84 23; 85 23; 86 33; 
 87 30; 88 27; 89 323; 90 29; 91 16; 
 96 2; 97 3; 98 8; 99 19; 100 136; 
 101 109; 102 60; 103 295; 104 31; 105 66; 
 106 6; 107 3; 111 5; 112 12; 113 11; 
 114 32; 115 48; 116 26; 117 1000; 118 102; 
 119 78; 120 6; 121 3; 126 10; 127 10; 
 128 13; 129 72; 130 150; 131 102; 132 22; 
 133 282; 134 39; 135 25; 136 3; 140 3; 
 142 14; 143 13; 144 4; 145 8; 146 5; 
 150 15; 151 7; 154 4; 155 5; 156 8; 
 157 4; 158 19; 159 8; 160 48; 161 362; 
 162 48; 163 81; 164 11; 165 5; 170 2; 
 171 1; 172 10; 173 12; 174 6; 175 16; 
 176 4; 177 33; 178 6; 179 4; 185 2; 
 186 21; 187 4; 188 4; 189 24; 190 6; 
 191 8; 200 13; 201 14; 202 10; 203 11; 
 204 26; 205 737; 206 149; 207 71; 208 9; 
 209 2; 214 4; 215 3; 216 26; 217 27; 
 218 8; 219 4; 221 6; 228 4; 229 4; 
 230 5; 231 15; 232 7; 233 40; 234 19; 
 235 6; 244 8; 245 2; 246 3; 260 20; 
 261 5; 262 29; 263 6; 264 2; 288 2; 
 290 4; 291 6; 292 2; 319 5; 320 2; 
 334 2; 350 14; 351 4; 352 2; 365 8; 
 366 4; 367 2; 

Name: M000000_A146003-101-xxx_NA_433973,84_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 433973,84
Synon: RI MDN35 FAME: PRED
Synon: MST: A146003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A146003-101-xxx_
Synon: MST SEL MASS: 287|212|96|185|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/72411204-9ca7-4a87-aada-07f48f5a010f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 501
Num Peaks: 76
 70 74; 71 99; 72 321; 76 210; 77 296; 
 79 99; 80 37; 81 481; 82 49; 83 469; 
 84 86; 85 148; 86 37; 87 99; 89 49; 
 93 49; 94 148; 95 630; 96 753; 97 198; 
 98 86; 99 160; 100 74; 101 62; 102 37; 
 103 99; 105 49; 109 111; 110 49; 111 210; 
 112 62; 113 37; 115 99; 116 37; 117 136; 
 119 62; 122 222; 123 49; 124 49; 125 259; 
 126 123; 127 86; 131 247; 132 49; 133 741; 
 134 99; 135 74; 136 111; 140 136; 141 86; 
 143 49; 150 123; 151 37; 153 86; 155 74; 
 157 148; 168 123; 169 370; 170 86; 171 49; 
 184 123; 185 457; 186 74; 196 37; 197 62; 
 212 901; 213 272; 214 62; 215 62; 258 37; 
 259 111; 286 49; 287 1000; 288 235; 289 86; 
 302 25; 

Name: M000000_A146004-101-xxx_NA_427231,72_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 427231,72
Synon: RI MDN35 FAME: PRED
Synon: MST: A146004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A146004-101-xxx_
Synon: MST SEL MASS: 243|258|133|83|157
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e674d69e-72c0-4cea-b15b-440724c709a8.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 502
Num Peaks: 44
 70 18; 71 30; 72 55; 76 14; 77 23; 
 79 23; 81 9; 82 9; 83 39; 85 62; 
 86 34; 87 14; 95 14; 97 9; 99 37; 
 100 14; 101 9; 103 18; 105 11; 111 14; 
 113 11; 114 25; 115 16; 117 16; 127 44; 
 129 25; 131 18; 133 80; 135 11; 142 34; 
 143 9; 153 14; 157 11; 167 21; 168 32; 
 169 16; 170 32; 171 21; 243 1000; 244 234; 
 245 97; 246 9; 258 76; 259 18; 

Name: M000464_A146005-101-xxx_NA_422484,44_PRED_MDN35_FAME_Threose  (1MEOX) (3TMS) BP
Synon: MST N: Threose  (1MEOX) (3TMS) BP
Synon: RI: 422484,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A146005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A146005-101-xxx_
Synon: MST SEL MASS: 205|117|161|233|262
Synon: METB: M000464_DL-_correct
Synon: METB N: 2,3,4-trihydroxybutanal
Synon: METB N: D-(-)-Threose
Synon: METB N: D-2,3,4-Trihydroxy-butyraldehyde
Synon: METB N: D-threose
Synon: METB N: D-threo-tetrose
Synon: METB N: L-()-Threose
Synon: METB N: L-(+)-Threose
Synon: METB N: L-glycero-tetrulose
Synon: METB N: L-threose
Synon: METB N: L-threo-tetrose
Synon: METB N: Threose
Synon: METB CAS: 29884-64-8
Synon: METB InChI: InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2
Synon: METB InChIKey: YTBSYETUWUMLBZ-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Tetrose)
Synon: METB: M000464_D-_preferred
Synon: METB N: 2,3,4-trihydroxybutanal
Synon: METB N: D-(-)-Threose
Synon: METB N: D-2,3,4-Trihydroxy-butyraldehyde
Synon: METB N: D-threose
Synon: METB N: D-threo-tetrose
Synon: METB N: L-()-Threose
Synon: METB N: L-(+)-Threose
Synon: METB N: L-glycero-tetrulose
Synon: METB N: L-threose
Synon: METB N: L-threo-tetrose
Synon: METB N: Threose
Synon: METB CAS: 95-43-2
Synon: METB KEGG: C06463
Synon: METB InChI: InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1
Synon: METB InChIKey: YTBSYETUWUMLBZ-QWWZWVQMSA-N
Synon: METB CLASS: Sugar (Tetrose)
Synon: METB: M000464_L-(+)_rare
Synon: METB N: 2,3,4-trihydroxybutanal
Synon: METB N: D-(-)-Threose
Synon: METB N: D-2,3,4-Trihydroxy-butyraldehyde
Synon: METB N: D-threose
Synon: METB N: D-threo-tetrose
Synon: METB N: L-()-Threose
Synon: METB N: L-(+)-Threose
Synon: METB N: L-glycero-tetrulose
Synon: METB N: L-threose
Synon: METB N: L-threo-tetrose
Synon: METB N: Threose
Synon: METB CAS: 95-44-3
Synon: METB KEGG: C02143
Synon: METB InChI: InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1
Synon: METB InChIKey: YTBSYETUWUMLBZ-IMJSIDKUSA-N
Synon: METB CLASS: Sugar (Tetrose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/27c8167b-1991-4d23-8c80-e6c51bf4cf0a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H35NO4Si3
MW: 365,689
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 503
Num Peaks: 53
 76 23; 86 16; 87 31; 88 35; 89 466; 
 90 34; 91 16; 99 13; 100 160; 101 104; 
 102 48; 103 443; 105 40; 115 38; 116 14; 
 117 1000; 118 93; 119 76; 129 92; 130 199; 
 131 114; 132 24; 133 273; 134 27; 135 24; 
 137 2; 154 11; 158 17; 159 40; 160 20; 
 161 336; 162 23; 163 38; 171 4; 175 21; 
 177 21; 186 14; 189 34; 201 22; 204 16; 
 205 660; 206 138; 207 38; 217 24; 219 7; 
 233 26; 268 2; 291 10; 297 2; 356 2; 
 391 5; 433 7; 434 4; 

Name: M000580_A146006-101-xxx_NA_442569,88_PRED_MDN35_FAME_Homocysteine thiolactone (1TMS)
Synon: MST N: Homocysteine thiolactone (1TMS)
Synon: RI: 442569,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A146006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A146006-101-xxx_
Synon: MST SEL MASS: 243|154|186
Synon: METB: M000580_DL-_correct
Synon: METB N: (3S)-3-aminodihydrothiophen-2(3H)-one
Synon: METB N: (S)-3-aminodihydro-2(3H)-thiophenone
Synon: METB N: DL-Homocysteine Thiolactone
Synon: METB N: homocysteine thiolactone
Synon: METB N: Homocysteine thiolactone
Synon: METB N: Homocysteine Thiolactone
Synon: METB N: L-homocysteine thiolactone
Synon: METB InChI: InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2
Synon: METB InChIKey: KIWQWJKWBHZMDT-UHFFFAOYSA-N
Synon: METB: M000580_L-_preferred
Synon: METB N: (3S)-3-aminodihydrothiophen-2(3H)-one
Synon: METB N: (S)-3-aminodihydro-2(3H)-thiophenone
Synon: METB N: DL-Homocysteine Thiolactone
Synon: METB N: homocysteine thiolactone
Synon: METB N: Homocysteine thiolactone
Synon: METB N: L-homocysteine thiolactone
Synon: METB CAS: 2338-04-7
Synon: METB InChI: InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1
Synon: METB InChIKey: KIWQWJKWBHZMDT-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino, lactone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2dc36451-99a5-4bb2-b5b9-872047d24903.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C7H15NOSSi
MW: 189,352
CAS#: 55517-34-5
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 504
Num Peaks: 60
 86 40; 87 11; 88 8; 89 8; 90 19; 
 91 131; 92 10; 93 11; 95 1; 96 13; 
 97 5; 98 41; 100 839; 101 96; 102 40; 
 103 5; 104 2; 105 7; 106 1; 110 4; 
 112 65; 113 4; 114 62; 115 215; 116 36; 
 117 17; 118 205; 119 27; 120 16; 121 1; 
 126 6; 128 1000; 129 140; 130 43; 131 6; 
 132 13; 133 181; 134 19; 135 13; 136 1; 
 140 1; 141 20; 142 5; 144 5; 145 1; 
 146 125; 156 7; 158 2; 160 5; 161 362; 
 162 47; 163 30; 164 1; 172 12; 173 3; 
 174 52; 175 6; 176 4; 223 1; 313 2; 

Name: M000664_A146007-101-xxx_NA_424669,34_TRUE_MDN35_FAME_Butanoic acid, 4-amino-3-hydroxy- (3TMS)
Synon: MST N: Butanoic acid, 4-amino-3-hydroxy- (3TMS)
Synon: RI: 424669,34
Synon: RI MDN35 FAME: TRUE
Synon: MST: A146007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A146007-101-xxx_
Synon: MST SEL MASS: 102|128|245|306|230
Synon: METB: M000664_DL-_correct
Synon: METB N: 3-hydroxy-GABA
Synon: METB N: 4-amino-3-hydroxybutanoic acid
Synon: METB N: 4-amino-3-hydroxybutyric acid
Synon: METB N: Butanoic acid, 4-amino-3-hydroxy-
Synon: METB N: Butyric acid, 4-amino-3-hydroxy-
Synon: METB N: GABOB
Synon: METB N: gamma-amino-beta-hydroxybutyric acid
Synon: METB CAS: 352-21-6
Synon: METB KEGG: C03678
Synon: METB InChI: InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)
Synon: METB InChIKey: YQGDEPYYFWUPGO-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5f22d429-a61a-4fc1-952c-7fd0dc682f73.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H33NO3Si3
MW: 335,663
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 505
Num Peaks: 237
 70 9; 71 9; 72 33; 76 18; 77 13; 
 78 1; 79 1; 80 1; 81 0; 82 6; 
 83 6; 84 36; 85 9; 86 22; 87 12; 
 88 11; 89 6; 90 1; 91 1; 92 1; 
 93 0; 94 1; 95 0; 96 1; 97 2; 
 98 4; 99 5; 100 16; 101 34; 102 1000; 
 103 108; 104 40; 105 5; 106 1; 107 1; 
 108 1; 109 0; 110 2; 111 1; 112 7; 
 113 3; 114 7; 115 10; 116 35; 117 14; 
 118 4; 119 7; 120 1; 121 1; 122 0; 
 123 0; 124 1; 125 0; 126 1; 127 1; 
 128 63; 129 13; 130 9; 131 22; 132 11; 
 133 56; 134 9; 135 6; 136 1; 137 0; 
 139 2; 140 16; 141 2; 142 2; 143 8; 
 144 3; 145 2; 146 3; 150 3; 151 2; 
 152 1; 153 0; 154 5; 155 2; 156 26; 
 157 5; 158 18; 159 4; 160 2; 161 1; 
 162 1; 163 1; 164 1; 165 0; 166 0; 
 169 0; 170 1; 171 0; 172 3; 173 2; 
 174 3; 175 4; 176 1; 177 1; 178 0; 
 180 0; 181 0; 182 0; 183 0; 184 0; 
 185 0; 186 1; 187 1; 188 11; 189 4; 
 190 20; 191 5; 192 2; 193 0; 194 0; 
 195 0; 196 0; 197 0; 198 0; 199 0; 
 200 0; 201 0; 202 5; 203 6; 204 6; 
 205 1; 206 1; 207 0; 208 0; 209 0; 
 210 0; 211 0; 212 0; 213 0; 214 13; 
 215 3; 216 2; 217 7; 218 2; 219 1; 
 220 0; 221 2; 222 1; 223 0; 224 0; 
 225 0; 226 0; 227 2; 228 2; 229 1; 
 230 18; 231 6; 232 2; 233 2; 234 1; 
 235 0; 236 0; 237 0; 242 0; 243 0; 
 244 1; 245 26; 246 8; 247 3; 248 1; 
 249 0; 250 0; 252 0; 253 0; 259 0; 
 260 0; 261 0; 262 0; 263 0; 264 0; 
 265 0; 266 0; 268 0; 275 0; 276 0; 
 277 0; 278 1; 279 0; 280 0; 281 0; 
 282 0; 284 0; 290 0; 291 0; 292 0; 
 293 0; 294 0; 295 0; 296 0; 298 0; 
 299 0; 302 0; 303 0; 304 0; 305 4; 
 306 24; 307 7; 308 3; 309 1; 310 0; 
 311 0; 312 0; 316 0; 317 0; 318 0; 
 319 0; 320 6; 321 2; 322 1; 323 0; 
 324 0; 325 0; 326 0; 327 0; 328 0; 
 329 0; 330 0; 333 0; 334 0; 336 0; 
 342 0; 344 0; 346 0; 347 0; 360 0; 
 361 0; 362 0; 379 0; 380 0; 418 0; 
 524 0; 535 0; 

Name: M000928_A146008-101-xxx_NA_496596,94_TRUE_MDN35_FAME_Acetamide, 2-phenyl- (1TMS)
Synon: MST N: Acetamide, 2-phenyl- (1TMS)
Synon: RI: 496596,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A146008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A146008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000928_NA_correct
Synon: METB N: 2-phenylacetamide
Synon: METB N: Acetamide, 2-phenyl
Synon: METB N: alpha-phenylacetamide
Synon: METB N: alpha-toluamide
Synon: METB N: benzeneacetamide
Synon: METB N: phenylacetamide
Synon: METB N: phenylacetic acid amide
Synon: METB N: phenyl-beta-acetylamine
Synon: METB KEGG: C02505
Synon: METB InChI: InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
Synon: METB InChIKey: LSBDFXRDZJMBSC-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/063871b4-52d5-461a-8d63-48f4c9522034.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H17NOSi
MW: 207,345
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 506
Num Peaks: 112
 70 45; 71 9; 72 72; 76 48; 77 46; 
 78 12; 79 8; 80 1; 81 1; 82 2; 
 83 1; 84 22; 85 7; 86 10; 87 6; 
 88 6; 89 110; 90 113; 91 403; 92 1000; 
 93 79; 94 3; 95 1; 96 15; 97 1; 
 98 0; 99 1; 100 40; 101 5; 102 3; 
 103 4; 104 3; 105 8; 106 2; 107 2; 
 108 0; 109 0; 110 0; 111 0; 112 0; 
 113 0; 114 2; 115 5; 116 265; 117 122; 
 118 26; 119 5; 120 1; 121 5; 122 1; 
 123 0; 128 0; 129 0; 130 1; 131 3; 
 132 2; 133 3; 134 1; 135 3; 136 0; 
 137 1; 138 0; 139 0; 140 0; 141 0; 
 142 0; 143 0; 144 0; 145 1; 146 3; 
 150 0; 151 0; 152 0; 158 0; 159 0; 
 160 1; 161 0; 162 1; 163 0; 164 0; 
 172 0; 173 0; 174 1; 175 0; 176 1; 
 177 0; 178 0; 179 0; 188 2; 189 9; 
 190 2; 191 1; 192 88; 193 14; 194 4; 
 195 0; 196 0; 206 1; 207 2; 208 0; 
 209 0; 264 0; 279 0; 281 0; 326 0; 
 363 0; 408 0; 512 0; 515 0; 520 0; 
 531 0; 584 0; 

Name: M000125_A146009-101-xxx_NA_544368,31_TRUE_MDN35_FAME_Coumarine
Synon: MST N: Coumarine
Synon: RI: 544368,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A146009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A146009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000125_no_correct
Synon: METB N: 1,2-Benzopyrone
Synon: METB N: 2H-1-Benzopyran-2-one
Synon: METB N: 2H-benzo[b]pyran-2-one
Synon: METB N: 2H-chromen-2-one
Synon: METB N: 2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone
Synon: METB N: 5,6-Benzo-2-pyrone
Synon: METB N: B000260
Synon: METB N: Benzo-a-pyrone
Synon: METB N: cis-o-Coumarinic acid lactone
Synon: METB N: coumarin
Synon: METB N: Coumarin
Synon: METB N: Coumarine
Synon: METB N: Coumarinic anhydride
Synon: METB N: Cumarin
Synon: METB N: o-hydroxycinnamic acid delta-lactone
Synon: METB N: o-Hydroxycinnamic acid lactone
Synon: METB N: Rattex
Synon: METB N: Tonka bean camphor
Synon: METB CAS: 91-64-5
Synon: METB KEGG: C05851
Synon: METB MAPMAN: Coumarine
Synon: METB InChI: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
Synon: METB InChIKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d3e956c4-9541-4f57-9435-7d915c38e19e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H6O2
MW: 146,143
CAS#: 91-64-5
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 507
Num Peaks: 21
 76 10; 77 23; 78 10; 79 28; 80 6; 
 86 26; 87 9; 89 571; 90 600; 91 20; 
 92 22; 115 2; 118 1000; 119 73; 131 40; 
 132 5; 146 604; 398 1; 408 1; 523 3; 
 584 2; 

Name: M000921_A146010-101-xxx_NA_418520,16_TRUE_MDN35_FAME_Proline, 3-hydroxy-, trans- (3TMS)
Synon: MST N: Proline, 3-hydroxy-, trans- (3TMS)
Synon: RI: 418520,16
Synon: RI MDN35 FAME: TRUE
Synon: MST: A146010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A146010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000921_NA_correct
Synon: METB N: (2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid
Synon: METB N: (3S)-3-hydroxy-L-proline
Synon: METB N: 3-trans-hydroxy-L-proline
Synon: METB N: L-threo-3-hydroxyproline
Synon: METB N: Proline, 3-hydroxy-, trans-
Synon: METB N: trans-3-hydroxy-L-proline
Synon: METB N: trans-L-3-hydroxyproline
Synon: METB KEGG: C05147
Synon: METB InChI: InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1
Synon: METB InChIKey: BJBUEDPLEOHJGE-IMJSIDKUSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/90d40ea4-d267-48c9-b29e-90d0536e140e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H33NO3Si3
MW: 347,674
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 508
Num Peaks: 254
 70 18; 71 20; 72 48; 76 32; 77 27; 
 78 3; 79 6; 80 4; 81 3; 82 8; 
 83 16; 84 17; 85 27; 86 29; 87 20; 
 88 5; 89 6; 90 1; 91 1; 92 1; 
 93 2; 94 6; 95 4; 96 11; 97 7; 
 98 16; 99 21; 100 85; 101 34; 102 16; 
 103 28; 104 4; 105 9; 106 2; 107 1; 
 108 3; 109 1; 110 4; 111 5; 112 18; 
 113 21; 114 16; 115 45; 116 10; 117 33; 
 118 6; 119 20; 120 3; 121 2; 122 1; 
 123 1; 124 25; 125 4; 126 21; 127 5; 
 128 8; 129 16; 130 11; 131 58; 132 18; 
 133 154; 134 23; 135 14; 136 2; 137 1; 
 138 2; 139 4; 140 81; 141 36; 142 68; 
 143 26; 144 8; 145 4; 146 8; 150 6; 
 151 3; 152 4; 153 1; 154 4; 155 6; 
 156 16; 157 7; 158 25; 159 7; 160 5; 
 161 2; 162 1; 163 1; 164 0; 165 0; 
 166 6; 167 2; 168 4; 169 2; 170 8; 
 171 2; 172 9; 173 3; 174 3; 175 12; 
 176 2; 177 2; 178 0; 179 0; 180 0; 
 181 0; 182 2; 183 1; 184 1; 185 1; 
 186 2; 187 2; 188 10; 189 4; 190 2; 
 191 1; 192 0; 193 0; 194 0; 195 0; 
 196 2; 197 0; 198 3; 199 1; 200 1; 
 201 1; 202 4; 203 1; 204 1; 205 1; 
 206 0; 207 0; 208 0; 209 0; 210 0; 
 212 1; 213 0; 214 8; 215 2; 216 16; 
 217 4; 218 3; 219 1; 220 0; 221 2; 
 222 0; 223 0; 224 0; 225 0; 226 0; 
 227 1; 228 21; 229 12; 230 1000; 231 237; 
 232 103; 233 17; 234 3; 235 1; 236 0; 
 237 0; 238 0; 240 6; 241 1; 242 4; 
 243 1; 244 4; 245 1; 246 1; 247 0; 
 248 0; 249 0; 250 0; 251 0; 252 0; 
 254 0; 255 0; 256 0; 258 3; 259 7; 
 260 2; 261 1; 262 0; 263 0; 264 0; 
 265 0; 276 0; 277 0; 278 0; 279 0; 
 280 0; 292 0; 295 0; 297 0; 302 0; 
 303 1; 304 23; 305 7; 306 3; 307 1; 
 308 0; 309 0; 330 0; 331 0; 332 6; 
 335 0; 344 0; 345 0; 346 0; 348 0; 
 354 0; 365 0; 367 0; 368 0; 383 0; 
 387 0; 388 0; 397 0; 417 0; 428 0; 
 437 0; 439 0; 442 0; 444 0; 446 0; 
 459 0; 461 0; 467 0; 474 0; 475 0; 
 479 0; 496 0; 497 0; 520 0; 522 0; 
 526 0; 533 0; 536 0; 538 0; 545 0; 
 551 0; 553 0; 554 0; 560 0; 564 0; 
 568 0; 569 0; 577 0; 579 0; 583 0; 
 586 0; 591 0; 593 0; 596 0; 

Name: M000931_A146011-101-xxx_NA_459458,59_TRUE_MDN35_FAME_Iminodiacetic acid (2TMS)
Synon: MST N: Iminodiacetic acid (2TMS)
Synon: RI: 459458,59
Synon: RI MDN35 FAME: TRUE
Synon: MST: A146011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A146011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000931_NA_correct
Synon: METB N: 2,2'-azanediyldiacetic acid
Synon: METB N: 2,2'-iminodiacetic acid
Synon: METB N: aminodiacetic acid
Synon: METB N: bis(carboxymethyl)amine
Synon: METB N: diglycine
Synon: METB N: diglycocoll
Synon: METB N: IDA
Synon: METB N: iminobis(acetic acid)
Synon: METB N: iminodiacetic acid
Synon: METB N: Iminodiacetic acid
Synon: METB N: iminodiethanoic acid
Synon: METB N: N-(carboxymethyl)glycine
Synon: METB InChI: InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)
Synon: METB InChIKey: NBZBKCUXIYYUSX-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/14239e8a-bfd0-4794-9584-962126ea683d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H23NO4Si2
MW: 277,465
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 509
Num Peaks: 476
 70 144; 71 17; 72 128; 76 66; 77 63; 
 78 5; 79 8; 80 1; 81 0; 82 1; 
 83 1; 84 4; 85 5; 86 40; 87 29; 
 88 53; 89 28; 90 5; 91 6; 92 2; 
 93 4; 94 1; 95 1; 96 0; 97 0; 
 98 4; 99 3; 100 23; 101 49; 102 168; 
 103 342; 104 37; 105 17; 106 2; 107 1; 
 108 0; 109 0; 110 0; 112 0; 113 1; 
 114 8; 115 12; 116 87; 117 61; 118 9; 
 119 5; 120 1; 121 1; 122 0; 123 1; 
 124 1; 125 0; 126 0; 127 0; 128 16; 
 129 3; 130 28; 131 17; 132 384; 133 70; 
 134 21; 135 5; 136 1; 137 0; 138 0; 
 139 0; 140 1; 141 0; 142 2; 143 3; 
 144 777; 145 87; 146 45; 150 3; 151 2; 
 152 1; 153 0; 154 0; 155 0; 156 1; 
 157 1; 158 7; 159 47; 160 1000; 161 125; 
 162 44; 163 3; 164 0; 165 0; 166 0; 
 167 0; 168 0; 170 0; 171 0; 172 2; 
 173 1; 174 4; 175 1; 176 4; 177 20; 
 178 4; 179 2; 180 0; 181 0; 182 0; 
 183 0; 184 1; 185 0; 186 1; 187 64; 
 188 8; 189 4; 190 1; 191 1; 192 0; 
 193 0; 194 0; 195 0; 196 0; 197 0; 
 198 0; 199 0; 200 0; 201 0; 202 0; 
 203 1; 204 1; 205 0; 206 3; 207 1; 
 208 1; 209 0; 210 0; 211 0; 212 0; 
 213 0; 214 0; 215 0; 216 1; 217 0; 
 218 3; 219 1; 220 0; 221 0; 222 0; 
 223 0; 224 0; 225 0; 226 0; 227 0; 
 228 0; 229 0; 230 0; 231 0; 232 1; 
 233 0; 234 51; 235 12; 236 5; 237 1; 
 238 0; 239 0; 240 0; 241 1; 244 0; 
 245 0; 246 0; 247 0; 248 0; 249 0; 
 250 0; 251 0; 252 0; 253 0; 254 0; 
 255 1; 256 1; 258 1; 259 0; 260 0; 
 261 1; 262 3; 263 1; 264 0; 265 0; 
 266 0; 267 0; 268 0; 269 0; 270 0; 
 271 0; 274 0; 275 0; 276 1; 277 30; 
 278 7; 279 3; 280 1; 281 0; 282 0; 
 283 0; 284 0; 285 0; 286 0; 287 0; 
 291 0; 292 0; 293 0; 294 0; 295 0; 
 296 0; 297 0; 298 0; 299 0; 300 0; 
 301 0; 303 0; 304 0; 306 0; 307 0; 
 308 0; 309 0; 310 0; 311 0; 312 0; 
 313 0; 314 0; 316 0; 317 0; 318 0; 
 320 0; 322 0; 323 0; 324 0; 325 0; 
 326 0; 327 0; 328 0; 329 0; 331 0; 
 332 0; 333 0; 334 0; 335 0; 336 0; 
 337 0; 338 0; 339 0; 340 0; 341 0; 
 342 0; 343 0; 344 0; 345 0; 347 0; 
 348 0; 349 0; 350 0; 351 0; 352 0; 
 353 0; 354 0; 355 0; 356 0; 357 0; 
 359 0; 360 0; 361 0; 363 0; 364 0; 
 365 0; 366 0; 367 0; 368 0; 369 0; 
 370 0; 371 0; 372 0; 373 0; 375 0; 
 376 0; 377 0; 378 0; 379 0; 380 0; 
 382 0; 383 0; 385 0; 386 0; 387 0; 
 388 0; 389 0; 390 0; 391 0; 392 0; 
 393 0; 394 0; 395 0; 396 0; 397 0; 
 398 0; 399 0; 400 0; 401 0; 402 0; 
 403 0; 404 0; 406 0; 407 0; 408 0; 
 410 0; 411 0; 412 0; 413 0; 414 0; 
 415 0; 418 0; 419 0; 420 0; 421 0; 
 422 0; 423 0; 424 0; 425 0; 426 0; 
 427 0; 428 0; 430 0; 431 0; 432 0; 
 434 0; 435 0; 436 0; 438 0; 439 0; 
 440 0; 441 0; 442 0; 443 0; 444 0; 
 445 0; 446 0; 449 0; 450 0; 451 0; 
 452 0; 453 0; 454 0; 455 0; 456 0; 
 458 0; 459 0; 460 0; 461 0; 462 0; 
 463 0; 464 0; 465 0; 466 0; 468 0; 
 469 0; 470 0; 471 0; 472 0; 475 0; 
 476 0; 477 0; 478 0; 479 0; 480 0; 
 481 0; 482 0; 483 0; 485 0; 486 0; 
 487 0; 488 0; 489 0; 490 0; 492 0; 
 493 0; 494 0; 495 0; 496 0; 497 0; 
 499 0; 500 0; 501 0; 502 0; 503 0; 
 504 0; 505 0; 506 0; 507 0; 508 0; 
 510 0; 511 0; 512 0; 513 0; 514 0; 
 515 0; 516 0; 517 0; 518 0; 519 0; 
 520 0; 521 0; 522 0; 523 0; 524 0; 
 525 0; 526 0; 527 0; 528 0; 529 0; 
 530 0; 531 0; 532 0; 533 0; 534 0; 
 535 0; 536 0; 537 0; 538 0; 540 0; 
 542 0; 543 0; 544 0; 545 0; 546 0; 
 547 0; 548 0; 549 0; 551 0; 552 0; 
 553 0; 554 0; 556 0; 557 0; 558 0; 
 559 0; 560 0; 561 0; 564 0; 565 0; 
 566 0; 567 0; 569 0; 570 0; 571 0; 
 572 0; 573 0; 574 0; 576 0; 577 0; 
 578 0; 579 0; 580 0; 581 0; 582 0; 
 583 0; 584 0; 585 0; 586 0; 587 0; 
 589 0; 590 0; 591 0; 592 0; 593 0; 
 594 0; 595 0; 596 0; 597 0; 599 0; 
 600 0; 

Name: M000932_A146012-101-xxx_NA_442911,88_PRED_MDN35_FAME_Uracil, dihydro- (1TMS)
Synon: MST N: Uracil, dihydro- (1TMS)
Synon: RI: 442911,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A146012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A146012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000932_NA_correct
Synon: METB N: 2,4(1H,3H)-pyrimidinedione, dihydro-
Synon: METB N: 2,4-Dioxotetrahydropyrimidine
Synon: METB N: 5,6-dihydro-2,4-dihydroxypyrimidine
Synon: METB N: 5,6-Dihydro-2,4-dihydroxypyrimidine
Synon: METB N: 5,6-dihydrouracil
Synon: METB N: 5,6-Dihydrouracil
Synon: METB N: dihydropyrimidine-2,4(1H,3H)-dione
Synon: METB N: Dihydrouracil
Synon: METB N: Dihydrouracile
Synon: METB N: Hydrouracil
Synon: METB N: Uracil, dihydro-
Synon: METB CAS: 504-07-4
Synon: METB KEGG: C00429
Synon: METB InChI: InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)
Synon: METB InChIKey: OIVLITBTBDPEFK-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/25c437f8-61a3-492b-996f-b3bd49a8f72e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C7H14N2O2Si
MW: 186,284
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 510
Num Peaks: 195
 70 201; 71 49; 72 237; 76 86; 77 45; 
 78 10; 79 4; 80 0; 81 0; 82 2; 
 83 5; 84 14; 85 76; 86 485; 87 59; 
 88 21; 89 5; 90 0; 91 0; 92 0; 
 93 1; 94 0; 95 3; 96 6; 97 4; 
 98 8; 99 57; 100 293; 101 52; 102 20; 
 103 4; 104 1; 105 0; 106 0; 107 0; 
 109 0; 110 1; 111 1; 112 3; 113 6; 
 114 8; 115 5; 116 6; 117 130; 118 12; 
 119 5; 120 1; 121 0; 122 0; 123 0; 
 124 0; 125 1; 126 3; 127 15; 128 137; 
 129 142; 130 21; 131 12; 132 2; 133 1; 
 134 0; 135 0; 137 0; 138 0; 139 0; 
 140 0; 141 10; 142 9; 143 16; 144 4; 
 145 1; 146 1; 150 0; 151 0; 152 0; 
 153 1; 154 0; 155 1; 156 1; 157 4; 
 158 15; 159 2; 160 1; 161 0; 162 0; 
 163 0; 164 0; 168 0; 169 9; 170 5; 
 171 1000; 172 125; 173 43; 174 3; 175 0; 
 176 0; 177 0; 178 0; 183 0; 184 0; 
 185 1; 186 15; 187 2; 188 1; 189 0; 
 197 0; 198 0; 199 0; 200 0; 201 0; 
 209 0; 210 0; 211 0; 212 0; 223 0; 
 224 0; 235 0; 236 0; 237 0; 243 0; 
 270 0; 273 0; 276 0; 281 0; 289 0; 
 290 0; 291 0; 304 0; 308 0; 311 0; 
 315 0; 319 0; 322 0; 328 0; 336 0; 
 341 0; 348 0; 350 0; 353 0; 364 0; 
 365 0; 366 0; 371 0; 394 0; 395 0; 
 396 0; 405 0; 409 0; 415 0; 430 0; 
 436 0; 442 0; 445 0; 452 0; 457 0; 
 459 0; 464 0; 468 0; 471 0; 475 0; 
 476 0; 477 0; 478 0; 481 0; 486 0; 
 488 0; 491 0; 496 0; 499 0; 506 0; 
 517 0; 520 0; 521 0; 526 0; 528 0; 
 530 0; 531 0; 536 0; 539 0; 541 0; 
 542 0; 550 0; 557 0; 558 0; 559 0; 
 562 0; 574 0; 583 0; 584 0; 585 0; 
 586 0; 592 0; 594 0; 599 0; 600 0; 

Name: M000874_A146013-101-xxx_NA_442033,22_PRED_MDN35_FAME_1,2,4-Triazole, 3-amino- (3TMS)
Synon: MST N: 1,2,4-Triazole, 3-amino- (3TMS)
Synon: RI: 442033,22
Synon: RI MDN35 FAME: PRED
Synon: MST: A146013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A146013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000874_NA_correct
Synon: METB N: 1,2,4-Triazol-3-amine
Synon: METB N: 1,2,4-Triazole, 3-amino-
Synon: METB N: 1H-1,2,4-triazol-3-amine
Synon: METB N: 1H-1,2,4-triazol-3-ylamine
Synon: METB N: 2-Amino-1,3,4-triazole
Synon: METB N: 3-amino-1,2,4-triazole
Synon: METB N: 3-Amino-1,2,4-triazole
Synon: METB N: 3-amino-s-triazole
Synon: METB N: 3-AT
Synon: METB N: Aminotriazole
Synon: METB N: amitrol
Synon: METB N: Amitrol
Synon: METB N: amitrole
Synon: METB CAS: 61-82-5
Synon: METB KEGG: C11261
Synon: METB InChI: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
Synon: METB InChIKey: KLSJWNVTNUYHDU-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aa261991-3d7c-4225-b59a-b7d21e74156b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H28N4Si3
MW: 300,624
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 511
Num Peaks: 216
 70 108; 71 116; 72 83; 76 3; 77 12; 
 78 45; 79 8; 80 0; 81 2; 82 7; 
 83 23; 84 91; 85 81; 86 92; 87 19; 
 88 9; 89 2; 90 1; 91 7; 92 2; 
 93 1; 94 1; 95 2; 96 8; 97 14; 
 98 17; 99 293; 100 275; 101 55; 102 37; 
 103 7; 104 3; 105 1; 106 1; 107 0; 
 108 0; 109 1; 110 4; 111 46; 112 17; 
 113 71; 114 84; 115 50; 116 86; 117 17; 
 118 7; 119 2; 120 1; 122 1; 123 1; 
 124 2; 125 14; 126 32; 127 24; 128 16; 
 129 19; 130 295; 131 61; 132 21; 133 3; 
 134 1; 135 7; 136 1; 137 2; 138 3; 
 139 102; 140 78; 141 68; 142 27; 143 64; 
 144 15; 145 9; 146 5; 150 0; 151 6; 
 152 1; 153 4; 154 1; 155 31; 156 29; 
 157 58; 158 7; 159 21; 160 2; 161 0; 
 165 0; 166 0; 167 7; 168 4; 169 3; 
 170 11; 171 375; 172 58; 173 18; 174 3; 
 175 0; 176 0; 179 0; 180 3; 181 214; 
 182 34; 183 17; 184 2; 185 1; 186 37; 
 187 13; 188 2; 189 1; 190 7; 191 0; 
 195 0; 196 0; 197 86; 198 14; 199 4; 
 200 1; 201 2; 202 0; 203 1; 207 0; 
 211 3; 212 9; 213 37; 214 6; 215 2; 
 216 0; 217 4; 218 1; 223 1; 224 0; 
 225 1; 228 3; 232 0; 234 0; 237 1; 
 238 0; 239 1; 240 0; 241 0; 243 0; 
 244 1; 250 0; 258 0; 263 0; 269 1; 
 283 2; 284 5; 285 1000; 286 264; 287 119; 
 288 19; 289 4; 290 0; 291 0; 292 0; 
 293 0; 299 3; 300 106; 301 24; 302 9; 
 303 1; 304 0; 314 0; 319 0; 328 0; 
 330 0; 336 0; 339 0; 340 0; 342 0; 
 345 0; 353 0; 356 0; 364 0; 400 0; 
 401 0; 404 0; 416 0; 424 0; 427 0; 
 433 0; 435 0; 448 0; 449 0; 451 0; 
 455 0; 468 0; 471 0; 473 0; 474 0; 
 477 0; 480 0; 485 0; 486 0; 491 0; 
 496 0; 497 0; 498 0; 520 0; 532 0; 
 535 0; 536 0; 541 0; 544 0; 549 0; 
 550 0; 554 0; 555 0; 557 0; 558 0; 
 562 0; 564 0; 568 0; 571 0; 594 0; 
 597 0; 

Name: M000000_A146017-101-xxx_NA_439006,03_PRED_MDN35_FAME_Unknown#bth-pae-065
Synon: MST N: Unknown#bth-pae-065
Synon: RI: 439006,03
Synon: RI MDN35 FAME: PRED
Synon: MST: A146017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A146017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/541360b2-dd62-49c9-8c1e-30eaa423ffd9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 512
Num Peaks: 72
 71 46; 83 8; 85 17; 86 253; 87 34; 
 88 17; 89 13; 100 646; 101 114; 102 38; 
 105 21; 114 101; 115 68; 117 135; 118 17; 
 119 25; 129 21; 131 241; 133 443; 134 51; 
 135 25; 144 42; 145 17; 150 21; 158 17; 
 160 34; 164 17; 174 359; 175 63; 176 30; 
 177 8; 178 4; 188 89; 189 13; 190 80; 
 192 13; 216 30; 218 1000; 219 181; 220 80; 
 221 68; 222 17; 224 4; 240 4; 245 13; 
 246 13; 248 84; 249 21; 250 17; 251 8; 
 262 42; 263 13; 264 4; 271 34; 272 8; 
 276 17; 277 4; 281 17; 290 4; 292 148; 
 293 38; 294 17; 306 93; 307 21; 320 300; 
 321 84; 322 38; 323 8; 325 4; 334 181; 
 335 51; 336 25; 

Name: M000000_A146018-101-xxx_NA_435660,47_PRED_MDN35_FAME_Unknown#sst-cgl-026
Synon: MST N: Unknown#sst-cgl-026
Synon: RI: 435660,47
Synon: RI MDN35 FAME: PRED
Synon: MST: A146018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A146018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/076f0e62-e9b7-443a-ba9d-b58636854376.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 513
Num Peaks: 53
 72 39; 76 29; 77 31; 83 26; 84 26; 
 85 26; 94 13; 97 18; 98 39; 99 76; 
 100 159; 101 81; 102 21; 103 62; 112 10; 
 113 31; 114 23; 115 26; 117 34; 121 36; 
 124 68; 126 39; 129 250; 130 42; 131 26; 
 133 60; 139 21; 140 216; 141 29; 155 16; 
 156 1000; 157 193; 158 52; 202 21; 203 18; 
 207 76; 214 31; 228 31; 230 120; 231 23; 
 246 83; 247 16; 249 13; 258 263; 259 60; 
 260 21; 273 39; 281 83; 282 21; 283 13; 
 339 26; 369 13; 441 10; 

Name: M000000_A147001-101-xxx_NA_439794,47_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 439794,47
Synon: RI MDN35 FAME: PRED
Synon: MST: A147001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147001-101-xxx_
Synon: MST SEL MASS: 174|227|156|130|248
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4ecce1ef-4ac5-444e-8499-e543f3f8a305.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 515
Num Peaks: 38
 70 39; 76 18; 77 25; 78 37; 86 374; 
 87 39; 88 15; 89 54; 98 19; 100 203; 
 101 24; 102 38; 112 21; 113 19; 114 23; 
 116 15; 126 14; 127 17; 128 28; 130 66; 
 131 37; 140 7; 153 9; 155 61; 156 108; 
 157 12; 158 11; 160 6; 170 8; 171 7; 
 174 1000; 175 162; 176 67; 177 9; 186 10; 
 213 4; 227 46; 228 9; 

Name: M000728_A147003-101-xxx_NA_437383_PRED_MDN35_FAME_Ornithine-1,5-lactam (2TMS)
Synon: MST N: Ornithine-1,5-lactam (2TMS)
Synon: RI: 437383
Synon: RI MDN35 FAME: PRED
Synon: MST: A147003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147003-101-xxx_
Synon: MST SEL MASS: 243|128|141|115|258
Synon: METB: M000728_DL-_correct
Synon: METB N: Ornithine-1,5-lactam
Synon: METB N: Piperidin-2-one, 3-amino-
Synon: METB CAS: 34294-79-6
Synon: METB InChI: InChI=1S/C5H10N2O/c6-4-2-1-3-7-5(4)8/h4H,1-3,6H2,(H,7,8)
Synon: METB InChIKey: YCCMTCQQDULIFE-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino, lactam)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/75cb4f15-a5d7-4402-b296-88eeeb580640.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H26N2OSi2
MW: 258,508
CAS#: 32565-12-1
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 516
Num Peaks: 111
 70 250; 71 22; 72 53; 76 11; 77 9; 
 80 13; 81 4; 82 11; 83 7; 84 29; 
 85 18; 86 60; 87 16; 88 10; 89 7; 
 90 1; 92 3; 95 9; 96 10; 97 9; 
 98 36; 99 24; 100 464; 101 53; 102 50; 
 103 12; 104 2; 105 5; 106 6; 107 2; 
 110 8; 111 4; 112 23; 113 32; 114 51; 
 115 605; 116 74; 117 36; 118 6; 119 5; 
 124 4; 125 4; 126 42; 128 1000; 129 114; 
 130 61; 131 71; 132 21; 133 38; 134 6; 
 135 2; 137 9; 138 2; 139 3; 141 421; 
 142 99; 143 26; 144 25; 145 3; 146 13; 
 150 2; 151 2; 152 6; 153 66; 154 31; 
 155 14; 156 12; 157 5; 158 17; 159 5; 
 160 4; 167 5; 169 218; 170 33; 171 33; 
 172 12; 173 4; 174 39; 175 10; 183 1; 
 185 6; 186 5; 187 6; 188 13; 189 3; 
 190 2; 199 3; 200 5; 201 1; 203 35; 
 204 6; 205 3; 213 3; 214 4; 215 18; 
 216 43; 217 9; 218 3; 227 3; 229 16; 
 230 4; 231 2; 241 8; 243 316; 244 65; 
 245 26; 246 3; 257 8; 258 39; 259 8; 
 260 4; 

Name: M000478_A147004-101-xxx_NA_431224,56_TRUE_MDN35_FAME_Decanoic acid (1TMS)
Synon: MST N: Decanoic acid (1TMS)
Synon: RI: 431224,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A147004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147004-101-xxx_
Synon: MST SEL MASS: 229|244|117|201|145
Synon: METB: M000478_n-_preferred
Synon: METB N: 10:0
Synon: METB N: 1-nonanecarboxylic acid
Synon: METB N: C10:0
Synon: METB N: capric acid
Synon: METB N: Capric acid
Synon: METB N: caprinic acid
Synon: METB N: CH3-[CH2]8-COOH
Synon: METB N: decanoic acid
Synon: METB N: Decanoic acid
Synon: METB N: Decanoic acid, n-
Synon: METB N: decoic acid
Synon: METB N: Decylic acid
Synon: METB N: Dekansaeure
Synon: METB N: Kaprinsaeure
Synon: METB N: n-Capric acid
Synon: METB N: n-decanoic acid
Synon: METB N: n-Decanoic acid
Synon: METB N: n-decoic acid
Synon: METB N: n-decylic acid
Synon: METB CAS: 334-48-5
Synon: METB KEGG: C01571
Synon: METB InChI: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
Synon: METB InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0bb4efc3-964e-41b4-abc4-794aee6faf9c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H28O2Si
MW: 244,446
CAS#: 55494-15-0
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 517
Num Peaks: 46
 70 55; 71 200; 72 50; 76 81; 77 53; 
 81 69; 83 36; 84 30; 85 41; 86 17; 
 87 8; 93 26; 95 69; 97 22; 98 27; 
 99 31; 101 24; 105 41; 107 15; 110 11; 
 111 13; 116 53; 117 1000; 118 73; 119 46; 
 129 405; 130 45; 131 217; 132 295; 133 41; 
 141 7; 143 44; 144 17; 145 129; 146 20; 
 154 18; 159 22; 160 12; 171 13; 185 30; 
 187 15; 201 38; 229 438; 230 71; 231 22; 
 244 12; 

Name: M000000_A147005-101-xxx_NA_441777,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 441777,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A147005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147005-101-xxx_
Synon: MST SEL MASS: 236|338|310|266|164
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/87f3ec0c-3870-47ed-857e-d225ee10a407.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 518
Num Peaks: 38
 70 36; 72 80; 76 94; 79 43; 100 120; 
 101 30; 103 24; 104 264; 105 29; 117 82; 
 118 26; 119 19; 120 29; 121 24; 131 87; 
 132 33; 133 107; 134 84; 135 21; 150 17; 
 164 47; 174 38; 175 26; 176 17; 191 12; 
 192 38; 221 24; 222 13; 236 1000; 237 187; 
 238 84; 239 11; 266 24; 310 64; 311 15; 
 338 98; 339 26; 340 13; 

Name: M001231_A147006-101-xxx_NA_515371_PRED_MDN35_FAME_N-Carboxyglycine (3TMS)
Synon: MST N: N-Carboxyglycine (3TMS)
Synon: RI: 515371
Synon: RI MDN35 FAME: PRED
Synon: MST: A147006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147006-101-xxx_
Synon: MST SEL MASS: 320|292|218|248|174
Synon: METB: M001231_NA_correct
Synon: METB N: 2-(Carboxyamino)acetic acid
Synon: METB N: N-Carboxyglycine
Synon: METB InChI: InChI=1S/C3H5NO4/c5-2(6)1-4-3(7)8/h4H,1H2,(H,5,6)(H,7,8)
Synon: METB InChIKey: UCWMWNHWCYYDTD-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8b1ef3ae-9cb8-4864-bdcc-466e25358e1b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H29NO4Si3
MW: 335,620
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 519
Num Peaks: 96
 70 1000; 71 92; 72 145; 76 44; 77 27; 
 79 9; 84 73; 85 32; 86 273; 87 34; 
 88 16; 89 8; 90 47; 91 4; 92 4; 
 96 3; 97 18; 98 39; 99 24; 100 351; 
 101 67; 102 77; 103 75; 104 11; 105 14; 
 112 4; 113 12; 114 17; 115 46; 116 21; 
 117 76; 118 18; 119 17; 126 4; 129 11; 
 130 79; 131 107; 132 53; 133 219; 134 31; 
 135 22; 136 3; 140 7; 141 2; 142 123; 
 143 19; 144 15; 146 14; 150 12; 151 6; 
 156 5; 157 6; 158 27; 159 31; 160 22; 
 161 10; 163 21; 164 5; 170 8; 171 29; 
 173 10; 174 147; 175 27; 176 14; 177 14; 
 184 3; 186 5; 188 29; 190 20; 200 3; 
 203 22; 204 17; 216 11; 218 812; 219 151; 
 220 67; 221 37; 232 11; 242 3; 244 2; 
 248 37; 249 13; 250 3; 259 5; 276 15; 
 277 6; 292 114; 293 38; 294 20; 305 6; 
 307 2; 320 163; 321 41; 322 24; 422 7; 
 430 3; 

Name: M000870_A147007-101-xxx_NA_440700,44_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 440700,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A147007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147007-101-xxx_
Synon: MST SEL MASS: 281|327|415|503|341
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d1f78dc8-8041-4a30-b7d8-86d3d91f7c6c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 520
Num Peaks: 39
 71 296; 78 75; 85 176; 99 75; 103 101; 
 117 151; 127 75; 131 296; 133 151; 156 101; 
 189 50; 205 151; 207 101; 221 201; 231 50; 
 234 226; 235 75; 257 50; 281 1000; 282 251; 
 283 201; 325 75; 327 497; 328 176; 329 75; 
 341 226; 342 75; 343 50; 383 50; 399 126; 
 400 75; 401 50; 415 347; 416 101; 417 101; 
 503 271; 504 126; 505 75; 506 75; 

Name: M000464_A147008-101-xxx_NA_432507,62_PRED_MDN35_FAME_Threose (1MEOX) (3TMS) MP
Synon: MST N: Threose (1MEOX) (3TMS) MP
Synon: RI: 432507,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A147008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147008-101-xxx_
Synon: MST SEL MASS: 205|117|161|233|262
Synon: METB: M000464_DL-_correct
Synon: METB N: 2,3,4-trihydroxybutanal
Synon: METB N: D-(-)-Threose
Synon: METB N: D-2,3,4-Trihydroxy-butyraldehyde
Synon: METB N: D-threose
Synon: METB N: D-threo-tetrose
Synon: METB N: L-()-Threose
Synon: METB N: L-(+)-Threose
Synon: METB N: L-glycero-tetrulose
Synon: METB N: L-threose
Synon: METB N: L-threo-tetrose
Synon: METB N: Threose
Synon: METB CAS: 29884-64-8
Synon: METB InChI: InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2
Synon: METB InChIKey: YTBSYETUWUMLBZ-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Tetrose)
Synon: METB: M000464_D-_preferred
Synon: METB N: 2,3,4-trihydroxybutanal
Synon: METB N: D-(-)-Threose
Synon: METB N: D-2,3,4-Trihydroxy-butyraldehyde
Synon: METB N: D-threose
Synon: METB N: D-threo-tetrose
Synon: METB N: L-()-Threose
Synon: METB N: L-(+)-Threose
Synon: METB N: L-glycero-tetrulose
Synon: METB N: L-threose
Synon: METB N: L-threo-tetrose
Synon: METB N: Threose
Synon: METB CAS: 95-43-2
Synon: METB KEGG: C06463
Synon: METB InChI: InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1
Synon: METB InChIKey: YTBSYETUWUMLBZ-QWWZWVQMSA-N
Synon: METB CLASS: Sugar (Tetrose)
Synon: METB: M000464_L-(+)_rare
Synon: METB N: 2,3,4-trihydroxybutanal
Synon: METB N: D-(-)-Threose
Synon: METB N: D-2,3,4-Trihydroxy-butyraldehyde
Synon: METB N: D-threose
Synon: METB N: D-threo-tetrose
Synon: METB N: L-()-Threose
Synon: METB N: L-(+)-Threose
Synon: METB N: L-glycero-tetrulose
Synon: METB N: L-threose
Synon: METB N: L-threo-tetrose
Synon: METB N: Threose
Synon: METB CAS: 95-44-3
Synon: METB KEGG: C02143
Synon: METB InChI: InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1
Synon: METB InChIKey: YTBSYETUWUMLBZ-IMJSIDKUSA-N
Synon: METB CLASS: Sugar (Tetrose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/99643ee2-a1e2-4e57-a683-ac52c6348984.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H35NO4Si3
MW: 365,689
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 521
Num Peaks: 147
 70 39; 71 54; 72 81; 76 34; 77 37; 
 79 4; 80 13; 81 14; 82 60; 83 20; 
 84 42; 85 32; 86 30; 87 28; 88 38; 
 89 367; 90 32; 91 25; 95 17; 96 5; 
 98 18; 99 31; 100 141; 101 141; 102 65; 
 103 320; 104 34; 105 74; 106 18; 111 16; 
 112 17; 113 17; 114 32; 115 55; 116 37; 
 117 1000; 118 105; 119 83; 120 24; 121 18; 
 122 21; 123 9; 124 18; 126 12; 127 10; 
 128 18; 129 54; 130 145; 131 108; 132 29; 
 133 323; 134 51; 135 26; 136 20; 137 17; 
 140 12; 142 16; 143 16; 144 16; 145 18; 
 146 17; 150 21; 151 22; 152 12; 154 16; 
 155 12; 156 13; 158 21; 160 46; 161 299; 
 162 45; 163 94; 164 17; 165 21; 166 10; 
 168 18; 170 6; 172 13; 173 20; 175 23; 
 176 17; 177 36; 178 11; 181 9; 183 22; 
 185 18; 186 21; 187 13; 189 38; 190 17; 
 191 10; 196 9; 198 18; 199 13; 200 17; 
 201 21; 202 15; 203 19; 204 41; 205 643; 
 206 124; 207 58; 208 9; 210 12; 216 25; 
 217 36; 218 15; 219 15; 220 11; 222 18; 
 227 18; 228 16; 229 16; 231 19; 232 20; 
 233 32; 234 24; 235 15; 244 5; 252 16; 
 256 13; 260 13; 262 25; 279 17; 287 18; 
 290 17; 291 13; 292 12; 319 15; 321 8; 
 332 16; 341 15; 347 19; 350 19; 365 10; 
 376 8; 380 14; 387 16; 398 12; 401 21; 
 421 19; 429 17; 466 5; 523 8; 530 23; 
 541 16; 580 12; 

Name: M000266_A147009-101-xxx_NA_438068,78_PRED_MDN35_FAME_Homoserine, beta-, DL- (3TMS)
Synon: MST N: Homoserine, beta-, DL- (3TMS)
Synon: RI: 438068,78
Synon: RI MDN35 FAME: PRED
Synon: MST: A147009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147009-101-xxx_
Synon: MST SEL MASS: 232|188|204|278|100
Synon: METB: M000266_L-_preferred
Synon: METB N: (R)-3-Amino-4-hydroxybutyric acid
Synon: METB N: beta-Homoserine
Synon: METB N: Butyric acid, 3-Amino-4-hydroxy-
Synon: METB N: Homoserine, beta-
Synon: METB N: L-beta-Homoserine
Synon: METB N: L-beta-homoserine [(R)-3-Amino-4-hydroxy-butyric acid (+)]
Synon: METB CAS: 16504-56-6
Synon: METB KEGG: C00263
Synon: METB MAPMAN: L-beta-Homoserine
Synon: METB InChI: InChI=1S/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1
Synon: METB InChIKey: BUZICZZQJDLXJN-GSVOUGTGSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000266_DL-_correct
Synon: METB N: (R)-3-Amino-4-hydroxybutyric acid
Synon: METB N: Butyric acid, 3-Amino-4-hydroxy-
Synon: METB N: Homoserine, beta-
Synon: METB N: L-beta-Homoserine
Synon: METB N: L-beta-homoserine [(R)-3-Amino-4-hydroxy-butyric acid (+)]
Synon: METB MAPMAN: L-beta-Homoserine
Synon: METB InChI: InChI=1S/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)
Synon: METB InChIKey: BUZICZZQJDLXJN-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f8c04f90-cf98-4434-8a1d-322c415850e4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H33NO3Si3
MW: 335,663
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 522
Num Peaks: 18
 100 379; 101 50; 116 141; 117 76; 131 33; 
 133 69; 163 32; 188 258; 189 54; 190 37; 
 204 192; 205 47; 206 22; 216 22; 232 1000; 
 233 201; 234 97; 278 46; 

Name: M001117_A147010-101-xxx_NA_473005,72_TRUE_MDN35_FAME_Oxaloacetate (1MEOX) (2TMS) MP
Synon: MST N: Oxaloacetate (1MEOX) (2TMS) MP
Synon: RI: 473005,72
Synon: RI MDN35 FAME: TRUE
Synon: MST: A147010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147010-101-xxx_
Synon: MST SEL MASS: 290|261|202|98|89
Synon: METB: M001117_NA_correct
Synon: METB N: 2-oxobutanedioic acid
Synon: METB N: 2-oxosuccinic acid
Synon: METB N: 2-Oxosuccinic acid
Synon: METB N: 3-carboxy-3-oxopropanoic acid
Synon: METB N: ketosuccinic acid
Synon: METB N: keto-succinic acid
Synon: METB N: OAA
Synon: METB N: Oxalacetic acid
Synon: METB N: Oxaloacetate
Synon: METB N: oxaloacetic acid
Synon: METB N: Oxaloacetic acid
Synon: METB N: oxobutanedioic acid
Synon: METB N: Oxosuccinic acid
Synon: METB CAS: 328-42-7
Synon: METB KEGG: C00036
Synon: METB InChI: InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)
Synon: METB InChIKey: KHPXUQMNIQBQEV-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d5b59d04-2867-4fba-9ad8-26b94b0a1ae9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H23NO5Si2
MW: 305,475
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 523
Num Peaks: 104
 70 183; 71 218; 76 49; 77 35; 82 12; 
 83 17; 84 110; 85 17; 86 18; 87 17; 
 88 22; 89 684; 90 59; 91 33; 93 7; 
 97 39; 98 1000; 99 239; 100 77; 101 43; 
 102 9; 103 33; 104 6; 105 12; 112 10; 
 113 27; 114 51; 115 47; 116 54; 117 73; 
 118 10; 119 18; 125 5; 126 14; 127 4; 
 128 6; 129 5; 130 6; 131 85; 132 18; 
 133 295; 134 43; 135 24; 136 2; 137 4; 
 138 9; 140 8; 141 12; 142 13; 143 5; 
 144 32; 145 5; 146 7; 150 17; 151 4; 
 155 7; 156 12; 157 8; 158 31; 159 7; 
 160 4; 161 48; 162 8; 163 25; 164 4; 
 165 2; 170 51; 171 12; 172 76; 173 20; 
 174 14; 175 7; 184 7; 186 30; 187 23; 
 188 37; 189 8; 190 14; 191 4; 200 49; 
 201 9; 202 332; 203 75; 204 32; 205 5; 
 214 8; 215 20; 216 11; 217 4; 230 84; 
 231 24; 232 10; 244 2; 246 34; 247 8; 
 248 4; 261 164; 262 38; 263 16; 264 3; 
 290 296; 291 67; 292 31; 293 4; 

Name: M000000_A147011-101-xxx_NA_442925,12_PRED_MDN35_FAME_NA147011 (classified unknown)
Synon: MST N: NA147011 (classified unknown)
Synon: RI: 442925,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A147011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147011-101-xxx_
Synon: MST SEL MASS: 262|173|191|103|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/df337cd4-cc0e-436c-bcf1-eddb3c3e5a4e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 524
Num Peaks: 68
 70 55; 71 47; 72 78; 76 18; 77 14; 
 79 19; 82 166; 83 36; 84 211; 85 41; 
 86 24; 87 28; 88 35; 89 548; 90 59; 
 91 26; 98 16; 99 16; 100 100; 101 121; 
 102 46; 103 1000; 104 91; 105 166; 106 15; 
 113 22; 114 122; 115 54; 116 58; 117 316; 
 118 42; 119 68; 128 117; 129 34; 130 61; 
 131 122; 132 26; 133 321; 134 39; 135 21; 
 142 109; 143 19; 144 134; 145 18; 158 22; 
 163 32; 172 313; 173 390; 174 72; 175 29; 
 186 42; 189 67; 191 191; 192 37; 200 17; 
 201 73; 202 56; 203 22; 205 39; 216 42; 
 217 16; 244 15; 247 19; 262 158; 263 37; 
 264 15; 288 30; 365 24; 

Name: M000034_A147012-101-xxx_NA_446416,97_PRED_MDN35_FAME_Proline, 4-hydroxy-, trans- (2TMS)
Synon: MST N: Proline, 4-hydroxy-, trans- (2TMS)
Synon: RI: 446416,97
Synon: RI MDN35 FAME: PRED
Synon: MST: A147012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147012-101-xxx_
Synon: MST SEL MASS: 158|260|142|192|275
Synon: METB: M000034_L-_preferred
Synon: METB N: (2S,4R)-4-hydroxy-2-pyrrolidinecarboxylic acid
Synon: METB N: (2S,4R)-4-Hydroxypyrrolidine-2-carboxylic acid
Synon: METB N: (2S,4R)-trans-4-hydroxyproline
Synon: METB N: (4R)-4-hydroxy-L-proline
Synon: METB N: delta-hydroxyproline
Synon: METB N: Hydroxy-L-proline
Synon: METB N: Hydroxyproline
Synon: METB N: Hyp
Synon: METB N: Hypro
Synon: METB N: L-4-Hydroxyproline
Synon: METB N: L-threo-4-hydroxyproline
Synon: METB N: Oxaceprol
Synon: METB N: Proline, 4-hydroxy-
Synon: METB N: trans-4-hydroxy-L-proline
Synon: METB N: trans-4-Hydroxy-L-proline
Synon: METB N: trans-4-Hydroxy-L-Proline
Synon: METB N: trans-4-Hydroxy-L-proline, L-, E-)
Synon: METB N: trans-Hydroxyproline
Synon: METB N: trans-L-Hydroxyproline
Synon: METB CAS: 51-35-4
Synon: METB KEGG: C01015
Synon: METB MAPMAN: Hydroxyproline
Synon: METB InChI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
Synon: METB InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000034_DL-_correct
Synon: METB N: (2S,4R)-4-hydroxy-2-pyrrolidinecarboxylic acid
Synon: METB N: (2S,4R)-4-Hydroxypyrrolidine-2-carboxylic acid
Synon: METB N: (2S,4R)-trans-4-hydroxyproline
Synon: METB N: (4R)-4-hydroxy-L-proline
Synon: METB N: delta-hydroxyproline
Synon: METB N: Hydroxy-L-proline
Synon: METB N: Hydroxyproline
Synon: METB N: Hyp
Synon: METB N: Hypro
Synon: METB N: L-4-Hydroxyproline
Synon: METB N: L-threo-4-hydroxyproline
Synon: METB N: Oxaceprol
Synon: METB N: Proline, 4-hydroxy-
Synon: METB N: trans-4-hydroxy-L-proline
Synon: METB N: trans-4-Hydroxy-L-proline
Synon: METB N: trans-4-Hydroxy-L-Proline
Synon: METB N: trans-4-Hydroxy-L-proline, L-, E-)
Synon: METB N: trans-Hydroxyproline
Synon: METB N: trans-L-Hydroxyproline
Synon: METB KEGG: C01015
Synon: METB MAPMAN: Hydroxyproline
Synon: METB InChI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)
Synon: METB InChIKey: PMMYEEVYMWASQN-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3ffe534f-494b-4b23-a456-8f9902fc5103.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H25NO3Si2
MW: 275,492
CAS#: 70125-41-6
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 525
Num Peaks: 120
 70 21; 71 30; 72 83; 76 67; 77 54; 
 78 4; 79 5; 80 7; 81 2; 82 8; 
 83 9; 84 20; 85 19; 86 22; 87 23; 
 88 18; 89 23; 90 3; 91 7; 92 1; 
 93 1; 94 3; 95 3; 96 7; 97 10; 
 98 12; 99 36; 100 61; 101 68; 102 18; 
 103 163; 104 16; 105 8; 106 1; 107 1; 
 108 3; 109 1; 110 10; 111 6; 112 17; 
 113 9; 114 18; 115 53; 116 121; 117 51; 
 118 6; 119 7; 120 1; 121 1; 123 5; 
 124 11; 125 2; 126 12; 127 6; 128 22; 
 129 61; 130 12; 131 13; 132 12; 133 28; 
 134 3; 135 3; 136 1; 138 1; 140 10; 
 141 8; 142 130; 143 24; 144 15; 145 7; 
 146 3; 150 7; 152 2; 154 9; 155 11; 
 156 33; 157 50; 158 1000; 159 190; 160 57; 
 161 6; 162 1; 163 1; 166 1; 168 3; 
 169 1; 170 56; 171 10; 172 4; 173 1; 
 174 1; 175 1; 176 1; 177 1; 184 2; 
 185 1; 186 2; 187 1; 188 1; 202 2; 
 211 3; 212 1; 214 1; 217 1; 219 3; 
 230 3; 231 3; 232 3; 242 2; 243 1; 
 258 1; 260 101; 261 24; 262 10; 263 1; 
 276 1; 516 1; 534 1; 558 1; 574 2; 

Name: M000271_A147013-101-xxx_NA_455050_TRUE_MDN35_FAME_Nicotinamide (2TMS)
Synon: MST N: Nicotinamide (2TMS)
Synon: RI: 455050
Synon: RI MDN35 FAME: TRUE
Synon: MST: A147013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147013-101-xxx_
Synon: MST SEL MASS: 151|265|251|177|131
Synon: METB: M000271_no_correct
Synon: METB N: 3-pyridinecarboxamide
Synon: METB N: beta-pyridinecarboxamide
Synon: METB N: Niacinamide
Synon: METB N: Niacotinamide
Synon: METB N: Nicotinamid
Synon: METB N: nicotinamide
Synon: METB N: Nicotinamide
Synon: METB N: Nicotinic acid amide
Synon: METB N: Nicotinsaeureamid
Synon: METB N: Nikotinamid
Synon: METB N: Nikotinsaeureamid
Synon: METB N: pyridine-3-carboxamide
Synon: METB N: Pyridine-3-carboxylic acid amide
Synon: METB N: Vitamin- B3
Synon: METB N: Vitamin PP
Synon: METB CAS: 98-92-0
Synon: METB KEGG: C00153
Synon: METB MAPMAN: Nicotinamide
Synon: METB InChI: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
Synon: METB InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/72c0e0db-b61a-4aea-b2a6-29f2b3556232.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H22N2OSi2
MW: 266,487
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 526
Num Peaks: 97
 70 46; 71 22; 72 93; 76 60; 77 121; 
 78 70; 79 27; 80 6; 83 8; 84 20; 
 85 10; 86 18; 87 31; 88 5; 89 8; 
 91 5; 92 8; 93 23; 94 6; 95 5; 
 96 3; 97 3; 99 3; 100 44; 101 16; 
 102 12; 103 42; 104 147; 105 57; 106 22; 
 107 6; 108 4; 110 7; 111 3; 113 10; 
 114 3; 115 18; 116 6; 117 48; 118 50; 
 119 28; 120 9; 121 3; 122 4; 128 3; 
 131 164; 132 30; 133 51; 134 14; 135 6; 
 136 54; 137 8; 138 3; 145 2; 150 150; 
 151 1000; 152 132; 153 35; 154 4; 158 3; 
 161 8; 162 4; 163 32; 164 6; 165 6; 
 166 2; 167 2; 174 3; 175 64; 176 12; 
 177 92; 178 14; 179 33; 180 6; 188 3; 
 193 9; 194 3; 208 2; 221 5; 222 2; 
 223 4; 224 2; 235 25; 236 5; 237 27; 
 238 10; 239 4; 249 29; 250 7; 251 71; 
 252 17; 253 7; 263 2; 265 145; 266 51; 
 267 17; 268 3; 

Name: M000665_A147014-101-xxx_NA_452058,31_PRED_MDN35_FAME_Butyro-1,4-lactam, 2-amino- (2TMS)
Synon: MST N: Butyro-1,4-lactam, 2-amino- (2TMS)
Synon: RI: 452058,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A147014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147014-101-xxx_
Synon: MST SEL MASS: 229|244|114|128|100
Synon: METB: M000665_no_preferred
Synon: METB N: 2-Pyrrolidinone
Synon: METB N: 2-Pyrrolidinone, 3-amino-
Synon: METB N: Butyro-1,4-lactam
Synon: METB N: Butyro-1,4-lactam, 2-amino-
Synon: METB N: Butyrolactam
Synon: METB CAS: 616-45-5
Synon: METB InChI: InChI=1S/C4H8N2O/c5-3-1-2-6-4(3)7/h3H,1-2,5H2,(H,6,7)
Synon: METB InChIKey: YNDAMDVOGKACTP-UHFFFAOYSA-N
Synon: METB CLASS: Lactam
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d9188372-9ebf-487b-8038-e58e82933243.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H24N2OSi2
MW: 244,482
CAS#: 32565-10-9
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 527
Num Peaks: 93
 85 47; 86 115; 87 22; 88 10; 89 31; 
 93 2; 96 3; 97 10; 98 87; 99 23; 
 100 998; 101 121; 102 81; 103 18; 104 2; 
 106 2; 107 16; 110 7; 111 1; 112 69; 
 113 16; 114 1000; 115 146; 116 66; 117 29; 
 118 9; 125 6; 126 13; 127 19; 128 555; 
 129 252; 130 104; 131 77; 132 34; 133 47; 
 134 7; 135 1; 139 15; 140 21; 141 14; 
 142 20; 143 9; 144 18; 145 8; 146 51; 
 153 3; 154 9; 155 210; 156 35; 157 14; 
 158 20; 159 1; 167 1; 169 5; 170 1; 
 171 12; 172 20; 174 40; 175 5; 180 1; 
 185 2; 186 8; 187 1; 188 2; 194 1; 
 199 5; 200 3; 213 17; 214 5; 215 10; 
 219 1; 227 29; 228 9; 229 897; 230 193; 
 231 79; 232 5; 243 13; 244 41; 245 4; 
 246 1; 276 3; 317 1; 323 1; 324 1; 
 342 1; 356 1; 398 2; 401 1; 448 3; 
 457 1; 466 1; 481 2; 

Name: M000933_A147015-101-xxx_NA_458036,41_TRUE_MDN35_FAME_Cysteine, seleno-methyl- (2TMS)
Synon: MST N: Cysteine, seleno-methyl- (2TMS)
Synon: RI: 458036,41
Synon: RI MDN35 FAME: TRUE
Synon: MST: A147015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000933_L-_correct
Synon: METB N: (2R)-2-amino-3-methylselanylpropanoic acid
Synon: METB N: (R)-2-Amino-3-(methylseleno)propionic acid
Synon: METB N: 3-(Methylseleno)-L-alanine
Synon: METB N: Cysteine, seleno-methyl-
Synon: METB N: Methylselenocysteine
Synon: METB N: Selenium methyl cysteine
Synon: METB N: Selenium-methylselenocystine
Synon: METB N: Selenohomocysteine
Synon: METB N: Selenomethylselenocysteine
Synon: METB N: Se-methyl-L-selenocysteine
Synon: METB N: Se-methylselenocysteine
Synon: METB N: Se-Methyl-selenocysteine
Synon: METB N: Se-methyl-seleno-L-cysteine
Synon: METB N: Se-Methyl-Seleno-L-Cysteine
Synon: METB CAS: 26046-90-2
Synon: METB KEGG: C05689
Synon: METB InChI: InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Synon: METB InChIKey: XDSSPSLGNGIIHP-VKHMYHEASA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/97135a89-8cfd-4f76-847d-1483b5a53661.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H23NO2SSeSi2
MW: 356,492
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 528
Num Peaks: 222
 70 62; 71 25; 72 99; 76 34; 77 28; 
 78 9; 80 18; 81 11; 82 19; 83 25; 
 84 33; 85 22; 86 45; 87 18; 88 10; 
 89 13; 90 11; 91 26; 92 23; 93 52; 
 94 31; 95 47; 96 22; 97 10; 98 33; 
 99 16; 100 1000; 101 112; 102 56; 103 66; 
 104 9; 105 24; 106 16; 107 39; 108 9; 
 109 68; 110 15; 111 14; 112 7; 113 6; 
 114 33; 115 994; 116 175; 117 79; 118 14; 
 119 15; 120 7; 121 13; 122 6; 123 21; 
 124 6; 125 9; 126 3; 127 2; 128 39; 
 129 27; 130 114; 131 61; 132 61; 133 83; 
 134 21; 135 19; 136 12; 137 11; 138 18; 
 139 9; 140 5; 141 3; 142 6; 143 6; 
 144 16; 145 5; 146 20; 150 12; 151 14; 
 152 4; 153 22; 154 4; 155 6; 156 2; 
 157 2; 158 9; 159 9; 160 10; 161 6; 
 162 8; 163 23; 164 18; 165 7; 166 6; 
 167 6; 168 3; 169 2; 170 2; 171 1; 
 172 14; 173 5; 174 56; 175 15; 176 11; 
 177 8; 178 7; 179 12; 180 11; 181 6; 
 182 3; 183 3; 184 1; 185 1; 186 1; 
 187 1; 188 17; 189 7; 190 12; 191 10; 
 192 19; 193 10; 194 31; 195 19; 196 9; 
 197 6; 198 1; 199 1; 200 1; 201 0; 
 202 2; 203 8; 204 13; 205 3; 206 118; 
 207 114; 208 344; 209 52; 210 789; 211 104; 
 212 182; 213 22; 214 7; 215 1; 216 17; 
 217 7; 218 557; 219 109; 220 52; 221 7; 
 222 10; 223 2; 224 2; 225 1; 226 1; 
 227 0; 228 0; 230 0; 231 2; 232 4; 
 233 1; 234 1; 235 0; 236 1; 237 0; 
 238 1; 239 1; 240 0; 241 0; 248 0; 
 249 0; 250 0; 251 1; 252 0; 253 1; 
 254 0; 255 1; 262 0; 264 0; 265 0; 
 266 1; 267 0; 268 1; 269 0; 276 0; 
 277 0; 278 1; 279 1; 280 9; 281 11; 
 282 26; 283 10; 284 51; 285 19; 286 15; 
 287 5; 288 1; 289 0; 290 0; 291 0; 
 292 0; 293 0; 294 0; 295 0; 296 0; 
 297 0; 298 0; 301 0; 302 0; 304 0; 
 307 0; 308 1; 309 1; 310 3; 311 1; 
 312 5; 313 1; 314 1; 315 0; 316 0; 
 323 0; 324 0; 325 1; 326 0; 327 1; 
 328 0; 329 0; 

Name: M000900_A147016-101-xxx_NA_404373,94_TRUE_MDN35_FAME_Diisopropanolamine (3TMS)
Synon: MST N: Diisopropanolamine (3TMS)
Synon: RI: 404373,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A147016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000900_NA_correct
Synon: METB N: 1,1&#8242;-Iminodi-2-propanol
Synon: METB N: Bis(2-hydroxypropyl)amin
Synon: METB N: Bis(2-hydroxypropyl)amine
Synon: METB N: Diisopropanolamine
Synon: METB CAS: 110-97-4
Synon: METB InChI: InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3
Synon: METB InChIKey: LVTYICIALWPMFW-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/beeb45b4-8377-49a0-b5c8-2222de54b47e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H39NO2Si3
MW: 349,733
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 529
Num Peaks: 239
 70 1000; 71 61; 72 31; 76 10; 77 10; 
 78 2; 79 6; 80 2; 81 6; 82 3; 
 83 2; 84 4; 85 4; 86 51; 87 19; 
 88 4; 89 3; 90 1; 91 2; 93 1; 
 95 2; 96 6; 98 129; 99 10; 100 32; 
 101 30; 102 17; 103 16; 104 2; 105 3; 
 106 0; 107 1; 108 0; 109 0; 110 1; 
 111 1; 112 2; 114 13; 115 36; 116 16; 
 117 65; 118 8; 119 9; 121 1; 122 0; 
 124 1; 126 2; 127 1; 128 8; 129 10; 
 130 15; 131 25; 132 7; 133 43; 134 6; 
 135 2; 136 0; 137 1; 138 0; 139 1; 
 140 1; 141 1; 142 13; 143 3; 144 66; 
 145 9; 146 3; 150 1; 151 1; 152 1; 
 157 0; 158 5; 159 2; 160 9; 161 1; 
 162 1; 163 4; 164 1; 165 0; 166 0; 
 167 0; 168 1; 170 6; 171 1; 172 12; 
 173 2; 174 2; 175 0; 177 1; 180 1; 
 182 1; 184 0; 187 1; 188 3; 189 1; 
 190 1; 191 0; 192 0; 196 0; 197 1; 
 199 0; 201 0; 203 1; 204 0; 205 0; 
 214 0; 216 2; 217 1; 218 1; 219 0; 
 220 0; 222 1; 230 3; 232 233; 233 55; 
 234 20; 235 3; 236 1; 237 1; 238 0; 
 239 0; 240 1; 243 0; 244 1; 245 0; 
 246 1; 249 0; 253 0; 254 0; 257 1; 
 260 1; 261 0; 266 0; 278 1; 279 0; 
 280 0; 282 0; 283 0; 284 0; 291 0; 
 294 0; 296 0; 297 0; 300 0; 307 0; 
 310 0; 313 0; 314 0; 317 0; 322 0; 
 323 1; 335 1; 337 1; 338 0; 340 0; 
 347 1; 349 1; 350 0; 351 0; 353 0; 
 356 0; 370 0; 378 0; 379 0; 381 1; 
 383 0; 385 0; 386 0; 395 0; 398 1; 
 399 0; 407 0; 408 0; 410 0; 411 0; 
 415 0; 419 0; 423 0; 426 0; 427 0; 
 428 0; 429 0; 434 0; 435 1; 437 0; 
 438 0; 445 0; 449 1; 450 0; 458 0; 
 459 0; 461 0; 463 0; 467 0; 469 0; 
 473 0; 475 0; 479 0; 481 0; 484 1; 
 489 0; 492 0; 496 0; 498 0; 501 0; 
 508 0; 510 0; 513 1; 518 0; 526 0; 
 527 0; 529 0; 531 0; 532 0; 535 1; 
 536 0; 537 1; 538 1; 539 1; 540 0; 
 543 0; 544 0; 545 0; 547 0; 548 1; 
 552 0; 557 1; 558 1; 559 1; 560 0; 
 573 0; 574 0; 578 1; 588 0; 592 0; 
 593 0; 595 0; 598 1; 600 1; 

Name: M000934_A147017-101-xxx_NA_450613,78_PRED_MDN35_FAME_Octylamine (2TMS)
Synon: MST N: Octylamine (2TMS)
Synon: RI: 450613,78
Synon: RI MDN35 FAME: PRED
Synon: MST: A147017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000934_NA_correct
Synon: METB N: 1-Aminooctane
Synon: METB N: Caprylamine
Synon: METB N: n-Octylamine
Synon: METB N: Octylamine
Synon: METB CAS: 111-86-4
Synon: METB KEGG: C01740
Synon: METB InChI: InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3
Synon: METB InChIKey: IOQPZZOEVPZRBK-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d99a4a12-5625-41e4-acee-cba7e80822d2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H35NSi2
MW: 273,606
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 530
Num Peaks: 322
 70 25; 71 15; 72 36; 76 2; 77 1; 
 79 1; 81 2; 82 2; 83 5; 84 6; 
 85 20; 86 457; 87 45; 88 23; 89 1; 
 90 2; 91 3; 92 2; 93 1; 95 0; 
 97 2; 98 13; 99 20; 100 234; 101 34; 
 102 38; 103 6; 104 2; 106 1; 107 1; 
 110 1; 112 14; 113 12; 114 17; 115 14; 
 116 24; 117 27; 118 3; 119 0; 122 1; 
 124 1; 126 10; 127 2; 128 3; 129 2; 
 130 69; 131 34; 132 11; 133 4; 134 2; 
 135 1; 137 0; 140 7; 141 1; 142 6; 
 143 3; 144 9; 145 3; 146 16; 150 0; 
 152 1; 153 0; 156 1; 157 1; 158 22; 
 159 2; 160 8; 161 4; 162 1; 163 0; 
 164 1; 166 1; 168 0; 169 0; 170 7; 
 171 1; 172 18; 173 5; 174 1000; 175 178; 
 176 84; 177 9; 178 2; 179 0; 180 1; 
 181 1; 183 0; 184 107; 185 17; 186 12; 
 187 1; 188 2; 190 0; 191 1; 192 0; 
 193 1; 196 0; 198 3; 199 1; 200 12; 
 201 3; 202 1; 205 1; 210 0; 211 0; 
 213 0; 214 1; 215 1; 217 1; 222 0; 
 223 1; 226 1; 227 1; 228 1; 229 0; 
 230 0; 233 1; 236 0; 237 1; 238 0; 
 239 0; 240 2; 241 1; 242 2; 243 1; 
 247 0; 251 0; 253 0; 255 0; 256 0; 
 257 1; 258 70; 259 15; 260 3; 261 1; 
 262 0; 264 0; 265 0; 266 1; 267 0; 
 269 1; 270 1; 271 1; 272 1; 273 2; 
 274 0; 276 1; 277 1; 278 0; 280 1; 
 282 1; 283 0; 284 1; 286 0; 291 0; 
 292 0; 296 0; 298 1; 299 0; 300 1; 
 301 1; 304 1; 307 1; 308 1; 309 0; 
 315 1; 316 1; 317 0; 322 0; 323 0; 
 324 1; 329 1; 331 1; 334 0; 335 1; 
 337 0; 340 0; 341 0; 342 0; 343 1; 
 344 0; 346 1; 351 2; 352 1; 355 1; 
 356 1; 358 0; 359 1; 360 1; 361 0; 
 362 1; 365 0; 366 0; 369 0; 370 1; 
 372 0; 375 0; 376 0; 377 1; 378 2; 
 379 1; 380 0; 381 1; 383 0; 384 1; 
 388 0; 391 0; 392 1; 393 1; 394 1; 
 396 1; 397 0; 398 0; 402 0; 403 0; 
 406 1; 407 0; 408 1; 409 0; 410 0; 
 414 0; 417 0; 420 0; 422 0; 423 0; 
 425 1; 426 1; 432 1; 433 0; 434 0; 
 435 0; 436 0; 437 1; 438 0; 439 1; 
 440 0; 442 0; 443 0; 444 1; 449 0; 
 452 0; 453 0; 454 1; 456 1; 457 0; 
 459 1; 462 0; 465 1; 467 0; 468 2; 
 469 1; 470 0; 471 0; 472 1; 473 0; 
 474 1; 475 0; 479 1; 480 0; 483 0; 
 485 1; 486 1; 487 0; 488 0; 490 1; 
 492 0; 493 1; 496 0; 498 0; 501 1; 
 503 1; 505 0; 506 0; 507 1; 512 1; 
 514 0; 516 1; 523 0; 524 0; 525 0; 
 526 2; 527 1; 528 0; 529 1; 531 1; 
 533 0; 537 0; 540 0; 541 0; 543 0; 
 545 1; 547 1; 548 1; 553 0; 554 0; 
 555 0; 556 0; 560 1; 561 1; 562 0; 
 563 0; 564 2; 565 1; 569 0; 570 1; 
 572 1; 575 0; 576 1; 577 0; 579 0; 
 581 1; 582 0; 583 1; 584 0; 587 0; 
 590 0; 591 0; 593 1; 595 0; 596 0; 
 597 0; 600 0; 

Name: M000935_A147018-101-xxx_NA_510254,62_TRUE_MDN35_FAME_Thymine, 5,6-dihydro- (1TMS)
Synon: MST N: Thymine, 5,6-dihydro- (1TMS)
Synon: RI: 510254,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A147018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000935_NA_correct
Synon: METB N: 5,6-Dihydro-5-methyluracil
Synon: METB N: 5,6-dihydrothymine
Synon: METB N: 5-Methyl-5,6-dihydrouracil
Synon: METB N: 5-methyldihydropyrimidine-2,4(1H,3H)-dione
Synon: METB N: Dihydrothymine
Synon: METB N: Thymine, 5,6-dihydro-
Synon: METB KEGG: C00906
Synon: METB InChI: InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
Synon: METB InChIKey: NBAKTGXDIBVZOO-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3cd5c84a-ee7a-4ac1-9b08-e20d7150e4e6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H16N2O2Si
MW: 200,311
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 531
Num Peaks: 68
 70 182; 71 41; 72 184; 76 67; 77 38; 
 78 5; 79 4; 80 1; 81 2; 82 8; 
 83 13; 84 30; 85 53; 86 436; 87 49; 
 88 16; 89 3; 91 1; 92 19; 95 2; 
 96 3; 97 1; 98 6; 99 73; 100 252; 
 101 46; 102 25; 103 4; 105 1; 106 0; 
 110 9; 112 5; 113 11; 114 9; 115 7; 
 116 15; 117 7; 119 1; 124 0; 126 7; 
 127 8; 129 73; 130 10; 131 5; 141 5; 
 142 312; 143 55; 144 15; 145 5; 146 1; 
 155 11; 156 6; 157 35; 158 5; 159 1; 
 169 22; 170 4; 171 5; 172 10; 183 6; 
 184 3; 185 1000; 186 130; 187 40; 188 2; 
 200 12; 201 2; 257 1; 

Name: M000000_A147021-101-xxx_NA_449278,72_PRED_MDN35_FAME_NA_204_189_119_93_79
Synon: MST N: NA_204_189_119_93_79
Synon: RI: 449278,72
Synon: RI MDN35 FAME: PRED
Synon: MST: A147021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147021-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/98bae0de-915a-4ede-b80a-a06f6ec3519a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 533
Num Peaks: 144
 70 44; 71 61; 72 3; 76 5; 77 409; 
 78 81; 79 672; 80 87; 81 418; 82 54; 
 83 25; 84 16; 85 18; 86 2; 87 1; 
 88 0; 89 32; 90 20; 91 440; 92 181; 
 93 720; 94 270; 95 132; 96 10; 97 13; 
 98 1; 99 6; 102 5; 103 32; 104 12; 
 105 420; 106 142; 107 252; 108 89; 109 68; 
 111 3; 112 1; 113 3; 115 45; 116 12; 
 117 39; 118 75; 119 1000; 120 148; 121 712; 
 122 86; 123 9; 124 8; 126 1; 127 5; 
 128 22; 129 18; 130 12; 131 31; 132 7; 
 133 152; 134 98; 135 11; 136 12; 139 0; 
 141 4; 142 0; 143 7; 145 8; 146 45; 
 150 11; 152 0; 154 1; 156 7; 159 4; 
 161 8; 162 141; 163 17; 167 5; 175 55; 
 176 15; 177 3; 178 1; 185 1; 186 0; 
 187 2; 189 321; 190 49; 191 3; 194 0; 
 198 1; 202 1; 203 3; 204 126; 205 20; 
 209 2; 210 2; 214 0; 224 1; 225 1; 
 231 0; 239 2; 243 0; 251 0; 269 0; 
 272 2; 297 0; 299 2; 303 0; 315 2; 
 327 0; 328 1; 335 0; 342 0; 344 0; 
 347 0; 354 1; 361 0; 374 1; 380 0; 
 382 1; 385 1; 386 2; 389 0; 392 1; 
 420 1; 427 0; 446 2; 453 2; 472 0; 
 482 2; 484 3; 504 0; 510 1; 523 2; 
 530 1; 537 1; 539 0; 540 4; 543 1; 
 552 1; 557 3; 570 1; 571 3; 573 1; 
 579 1; 582 0; 589 1; 599 0; 

Name: M000000_A147022-101-xxx_NA_450393,16_PRED_MDN35_FAME_NA147022
Synon: MST N: NA147022
Synon: RI: 450393,16
Synon: RI MDN35 FAME: PRED
Synon: MST: A147022-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147022-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/77d5066c-5eee-4d28-b927-2fb31e5bfda3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 534
Num Peaks: 470
 70 13; 71 19; 72 44; 76 17; 77 43; 
 78 7; 79 62; 80 7; 81 10; 82 2; 
 83 57; 84 10; 85 41; 86 21; 87 18; 
 88 2; 89 31; 90 2; 91 9; 92 5; 
 93 10; 94 4; 95 15; 96 7; 97 39; 
 98 16; 99 63; 100 15; 101 18; 102 4; 
 103 28; 104 3; 105 14; 106 6; 107 5; 
 109 9; 110 2; 111 19; 112 5; 113 44; 
 114 28; 115 27; 116 6; 117 18; 118 3; 
 119 17; 120 9; 121 8; 123 4; 124 2; 
 125 10; 126 3; 127 16; 128 123; 129 18; 
 130 0; 131 16; 132 2; 133 135; 134 18; 
 135 22; 136 1; 137 3; 139 7; 140 2; 
 141 8; 142 9; 143 20; 144 5; 145 3; 
 146 0; 150 1; 151 7; 152 1; 153 12; 
 154 4; 155 5; 156 0; 157 22; 158 2; 
 159 2; 160 1; 162 0; 165 0; 166 0; 
 167 16; 168 11; 169 46; 170 12; 171 8; 
 172 1; 173 1; 174 12; 175 4; 176 1; 
 177 1; 179 5; 181 6; 182 2; 183 7; 
 184 1; 185 6; 186 1; 187 5; 188 13; 
 189 2; 190 0; 192 1; 193 0; 194 0; 
 195 3; 196 2; 197 24; 198 19; 199 214; 
 200 29; 201 10; 202 2; 203 0; 204 0; 
 205 2; 206 1; 207 0; 208 1; 209 2; 
 210 1; 211 2; 212 1; 213 22; 214 4; 
 215 3; 216 1; 217 0; 218 0; 220 0; 
 222 1; 223 1; 224 1; 225 2; 226 1; 
 227 4; 228 1; 229 1; 230 0; 231 1; 
 232 0; 233 1; 234 0; 235 1; 236 1; 
 237 1; 238 0; 239 1; 240 1; 241 9; 
 242 3; 243 7; 244 1; 245 1; 246 0; 
 247 1; 248 1; 249 1; 250 1; 251 1; 
 252 0; 253 1; 254 1; 255 5; 256 1; 
 257 1; 258 1; 259 0; 262 0; 264 0; 
 265 0; 267 1; 268 0; 269 5; 270 12; 
 271 1000; 272 232; 273 99; 274 15; 275 3; 
 276 0; 277 0; 278 0; 279 0; 280 0; 
 281 0; 283 0; 284 0; 285 5; 286 7; 
 287 3; 288 1; 289 0; 290 0; 291 0; 
 292 1; 293 1; 294 0; 296 0; 297 0; 
 298 0; 299 0; 300 1; 301 0; 303 1; 
 304 1; 306 1; 307 1; 308 0; 311 0; 
 313 0; 314 0; 315 1; 316 1; 317 1; 
 318 1; 319 1; 321 1; 322 0; 325 1; 
 327 1; 328 0; 329 1; 330 0; 331 0; 
 332 0; 333 1; 334 0; 335 1; 337 0; 
 338 0; 339 1; 340 0; 341 0; 343 0; 
 344 1; 345 1; 346 0; 347 0; 348 0; 
 349 0; 350 0; 351 0; 353 0; 354 0; 
 355 0; 356 0; 357 1; 359 1; 360 0; 
 361 0; 362 0; 363 0; 364 0; 368 0; 
 369 0; 370 0; 371 1; 372 1; 373 1; 
 374 1; 375 0; 376 0; 377 0; 378 0; 
 379 0; 380 0; 381 1; 382 0; 383 1; 
 384 1; 385 0; 388 0; 389 0; 390 0; 
 391 1; 392 1; 393 1; 394 1; 395 0; 
 396 0; 397 1; 398 0; 399 1; 400 0; 
 401 0; 402 0; 403 1; 404 0; 405 0; 
 406 0; 407 1; 408 0; 409 1; 410 1; 
 411 1; 412 0; 413 1; 414 0; 415 1; 
 416 0; 418 0; 420 1; 421 0; 422 1; 
 423 0; 424 1; 425 0; 427 0; 428 1; 
 429 0; 430 0; 431 0; 432 1; 433 1; 
 434 1; 435 1; 437 0; 438 1; 439 1; 
 441 1; 442 1; 443 0; 444 1; 445 1; 
 446 0; 447 0; 448 0; 449 0; 450 1; 
 451 1; 452 1; 453 1; 455 1; 456 1; 
 458 1; 459 0; 460 0; 463 0; 464 0; 
 465 0; 466 1; 467 0; 468 1; 469 1; 
 470 1; 472 0; 473 0; 474 1; 476 0; 
 477 0; 478 0; 479 0; 480 1; 481 0; 
 482 1; 483 1; 484 0; 486 1; 487 1; 
 488 1; 489 1; 490 1; 492 0; 493 0; 
 494 0; 495 0; 496 1; 497 0; 498 0; 
 499 1; 500 0; 501 0; 502 1; 503 0; 
 504 0; 505 1; 506 0; 508 1; 509 0; 
 510 1; 511 0; 512 0; 513 0; 514 0; 
 515 1; 516 0; 517 0; 518 1; 520 0; 
 521 0; 522 0; 523 0; 524 0; 525 1; 
 526 0; 527 1; 529 0; 530 0; 531 1; 
 532 0; 533 0; 534 1; 535 0; 536 1; 
 537 0; 539 0; 540 1; 541 0; 542 0; 
 543 0; 544 0; 545 1; 547 0; 548 0; 
 549 0; 550 0; 551 1; 552 0; 553 1; 
 554 0; 555 0; 556 0; 557 0; 559 0; 
 560 1; 561 0; 562 0; 563 1; 564 0; 
 565 1; 566 1; 567 1; 568 0; 569 0; 
 570 1; 571 0; 572 1; 573 0; 574 0; 
 575 0; 576 0; 577 0; 578 0; 579 0; 
 580 1; 581 0; 582 0; 583 0; 584 1; 
 585 1; 586 0; 587 0; 588 0; 589 1; 
 591 1; 592 1; 593 0; 594 0; 595 2; 
 596 1; 597 0; 598 0; 599 1; 600 0; 

Name: M000000_A147023-101-xxx_NA_451304,78_PRED_MDN35_FAME_NA147023
Synon: MST N: NA147023
Synon: RI: 451304,78
Synon: RI MDN35 FAME: PRED
Synon: MST: A147023-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147023-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/00659f2a-f229-42ff-a4ad-b9d4a525d03e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 535
Num Peaks: 438
 70 59; 71 39; 72 140; 76 54; 77 68; 
 78 80; 79 229; 80 143; 81 83; 82 15; 
 83 37; 84 89; 85 47; 86 24; 87 28; 
 88 30; 89 1000; 90 85; 91 67; 92 39; 
 93 44; 94 141; 95 37; 96 42; 97 67; 
 98 93; 99 45; 100 21; 101 53; 102 15; 
 103 982; 104 90; 105 78; 106 46; 107 110; 
 108 688; 109 270; 110 26; 111 225; 112 33; 
 113 39; 114 8; 115 17; 116 11; 117 15; 
 118 2; 119 46; 120 8; 121 4; 122 53; 
 123 8; 124 63; 125 44; 126 18; 127 11; 
 129 22; 130 5; 131 51; 132 10; 133 103; 
 134 14; 135 11; 136 86; 137 17; 138 25; 
 139 67; 140 18; 141 11; 142 44; 143 13; 
 144 2; 145 0; 146 2; 150 35; 151 46; 
 152 475; 153 69; 154 33; 155 20; 156 4; 
 157 0; 158 1; 159 2; 162 0; 163 6; 
 164 34; 165 37; 166 73; 167 59; 168 70; 
 169 33; 170 12; 171 4; 172 6; 173 0; 
 176 1; 177 4; 178 59; 179 34; 180 172; 
 181 33; 182 19; 183 3; 184 2; 186 1; 
 188 8; 189 1; 190 0; 191 29; 192 6; 
 194 3; 195 1; 196 71; 197 12; 198 593; 
 199 84; 200 21; 201 0; 202 12; 203 1; 
 204 1; 208 1; 209 1; 210 2; 211 26; 
 212 23; 213 3; 214 11; 215 1; 216 0; 
 217 4; 218 1; 220 1; 221 1; 222 0; 
 223 3; 224 3; 225 2; 226 2; 227 3; 
 228 2; 230 1; 231 0; 232 1; 233 0; 
 236 1; 238 3; 239 3; 240 78; 241 81; 
 242 29; 243 20; 244 1; 245 4; 246 0; 
 247 2; 250 0; 251 0; 253 1; 254 11; 
 255 4; 256 80; 257 17; 258 9; 259 3; 
 261 0; 262 0; 267 0; 268 2; 269 5; 
 270 96; 275 0; 276 0; 277 1; 279 0; 
 281 1; 282 1; 284 1; 285 1; 286 2; 
 287 3; 291 0; 292 1; 293 1; 294 0; 
 295 0; 297 0; 299 1; 300 2; 301 66; 
 302 13; 303 6; 304 1; 305 6; 306 2; 
 307 3; 308 0; 310 1; 311 0; 312 0; 
 315 1; 316 0; 317 2; 318 2; 319 0; 
 320 0; 321 1; 322 1; 323 0; 324 1; 
 326 0; 328 1; 331 0; 332 0; 333 1; 
 334 0; 335 2; 336 0; 337 1; 338 0; 
 339 1; 340 2; 341 1; 342 0; 343 0; 
 345 0; 346 1; 347 0; 349 0; 351 0; 
 352 0; 353 1; 354 1; 355 0; 356 1; 
 357 0; 358 2; 359 0; 360 1; 364 1; 
 365 0; 366 0; 369 1; 370 2; 371 1; 
 372 1; 373 0; 374 1; 375 1; 377 1; 
 379 0; 381 0; 382 1; 383 1; 385 0; 
 386 0; 387 0; 388 2; 389 0; 390 2; 
 391 2; 393 1; 394 1; 395 1; 396 0; 
 397 2; 398 0; 399 1; 400 0; 402 0; 
 403 0; 404 1; 405 0; 406 1; 407 1; 
 410 0; 411 1; 412 0; 413 1; 415 0; 
 416 0; 417 1; 418 0; 420 1; 421 1; 
 422 3; 423 0; 424 1; 425 1; 426 1; 
 427 0; 428 1; 430 1; 431 0; 432 1; 
 433 1; 434 0; 435 0; 436 0; 437 1; 
 438 0; 440 1; 441 2; 442 2; 443 1; 
 444 0; 445 0; 447 1; 449 1; 450 0; 
 451 1; 452 1; 454 1; 456 1; 458 0; 
 459 1; 460 1; 461 1; 462 0; 463 1; 
 464 1; 465 0; 466 1; 467 1; 468 0; 
 469 1; 470 0; 471 0; 473 1; 474 1; 
 475 0; 476 1; 477 1; 479 1; 481 0; 
 482 1; 483 1; 485 1; 486 2; 487 1; 
 488 1; 489 2; 490 0; 491 0; 492 1; 
 493 0; 494 1; 495 1; 496 0; 497 1; 
 499 0; 500 1; 502 1; 503 0; 504 1; 
 505 1; 506 0; 507 1; 508 0; 509 0; 
 511 0; 512 1; 513 1; 514 1; 515 1; 
 517 1; 518 2; 519 2; 520 0; 521 1; 
 522 2; 525 1; 527 0; 528 0; 529 2; 
 530 1; 531 1; 532 1; 533 0; 534 0; 
 535 0; 536 1; 538 0; 539 1; 540 0; 
 541 2; 543 0; 544 0; 545 1; 546 1; 
 547 1; 548 1; 549 2; 552 1; 553 0; 
 554 0; 555 0; 556 1; 557 1; 558 2; 
 559 0; 560 2; 561 0; 562 1; 563 0; 
 564 0; 565 0; 566 2; 568 1; 570 0; 
 571 2; 572 2; 573 2; 574 1; 575 0; 
 576 1; 577 1; 578 0; 579 2; 580 2; 
 581 1; 582 0; 583 0; 584 1; 585 2; 
 586 1; 588 0; 589 1; 590 0; 591 1; 
 592 0; 593 0; 594 0; 596 1; 597 1; 
 598 2; 599 0; 600 1; 

Name: M000000_A147024-101-xxx_NA_446042,56_PRED_MDN35_FAME_Unknown#sst-cgl-028
Synon: MST N: Unknown#sst-cgl-028
Synon: RI: 446042,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A147024-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147024-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/00e7728f-54cc-4ced-80b1-ab46c2fbf840.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 536
Num Peaks: 23
 70 115; 72 135; 86 118; 89 28; 99 22; 
 100 1000; 101 93; 102 75; 103 24; 114 30; 
 116 49; 172 17; 174 113; 185 28; 188 18; 
 215 42; 243 199; 244 41; 245 17; 258 33; 
 287 26; 319 52; 320 13; 

Name: M000000_A147025-101-xxx_NA_442504,38_PRED_MDN35_FAME_Unknown#bth-pae-031
Synon: MST N: Unknown#bth-pae-031
Synon: RI: 442504,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A147025-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A147025-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d646cddf-ce09-44f5-9ed6-e376a844567a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 537
Num Peaks: 43
 70 114; 72 168; 85 14; 86 71; 87 8; 
 88 4; 100 1000; 101 91; 102 41; 114 3; 
 115 18; 116 4; 117 2; 127 5; 128 1; 
 131 9; 132 2; 133 5; 142 1; 143 2; 
 157 5; 158 7; 159 2; 171 4; 172 2; 
 173 2; 174 6; 188 19; 189 3; 190 1; 
 202 6; 203 1; 215 55; 216 9; 217 5; 
 230 4; 243 275; 244 51; 245 22; 246 3; 
 258 57; 259 11; 260 5; 

Name: M000066_A148001-101-xxx_NA_426638,84_TRUE_MDN35_FAME_Malic acid, 2-methyl- (3TMS)
Synon: MST N: Malic acid, 2-methyl- (3TMS)
Synon: RI: 426638,84
Synon: RI MDN35 FAME: TRUE
Synon: MST: A148001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A148001-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000066_D(-)-_preferred
Synon: METB N: (+-)-2-hydroxy-2-methylsuccinic acid
Synon: METB N: (2R)-2-hydroxy-2-methylbutanedioic acid
Synon: METB N: (2R)-2-hydroxy-2-methylsuccinic acid
Synon: METB N: (2S)-2-hydroxy-2-methylbutanedioic acid
Synon: METB N: (2S)-2-hydroxy-2-methylsuccinic acid
Synon: METB N: (3R)-alpha-Hydroxypyrotartaric acid
Synon: METB N: (3R)-Citramalic acid
Synon: METB N: (3S)-alpha-Hydroxypyrotartaric acid
Synon: METB N: (3S)-Citramalic acid
Synon: METB N: (R)-2-Methylmalic acid
Synon: METB N: (S)-(+)-Citramailc acid1
Synon: METB N: (S)-(+)-Citramalic acid
Synon: METB N: (S)-2-Hydroxy-2-methylsuccinic acid
Synon: METB N: (S)-2-Methylmalic acid
Synon: METB N: 2-hydroxy-2-methylbutanedioic acid
Synon: METB N: 2-hydroxy-2-methylsuccinic acid
Synon: METB N: 2-methylmalic acid
Synon: METB N: alpha-hydroxypyrotartaric acid
Synon: METB N: Butanedioic acid, 2-hydroxy-2-methyl-
Synon: METB N: Butanedioic acid, 2-hydroxy-2-methyl-, (2R)-
Synon: METB N: Butanedioic acid, 2-hydroxy-2-methyl-, (2S)-
Synon: METB N: citramalic acid
Synon: METB N: Citramalic acid
Synon: METB N: Citramalic acid, (D)-(-)-
Synon: METB N: Citramalic acid, (S)-(+)-
Synon: METB N: citramalic acids
Synon: METB N: D-(-)-Citramalic acid
Synon: METB N: D-alpha-Hydroxypyrotartaric acid
Synon: METB N: D-citramalic acid
Synon: METB N: L-alpha-Hydroxypyrotartaric acid
Synon: METB N: L-citramalic acid
Synon: METB N: L-Citramalic acid
Synon: METB N: Malic acid, 2-methyl-
Synon: METB N: Malic acid, 2-methyl-, (R)-
Synon: METB N: Malic acid, 2-methyl-, (S)-
Synon: METB N: Pyrotartaric acid, 2-hydroxy-
Synon: METB N: Pyrotartaric acid, 2-hydroxy-, (R)-
Synon: METB N: Pyrotartaric acid, 2-hydroxy-, (S)-
Synon: METB N: S-alpha-Hydroxypyrotartaric acid
Synon: METB N: S-Citramalic acid
Synon: METB KEGG: C00815
Synon: METB MAPMAN: citramalate
Synon: METB InChI: InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1
Synon: METB InChIKey: XFTRTWQBIOMVPK-RXMQYKEDSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: METB: M000066_DL-_correct
Synon: METB N: (+-)-2-hydroxy-2-methylsuccinic acid
Synon: METB N: (2R)-2-hydroxy-2-methylbutanedioic acid
Synon: METB N: (2R)-2-hydroxy-2-methylsuccinic acid
Synon: METB N: (2S)-2-hydroxy-2-methylbutanedioic acid
Synon: METB N: (2S)-2-hydroxy-2-methylsuccinic acid
Synon: METB N: (3R)-alpha-Hydroxypyrotartaric acid
Synon: METB N: (3R)-Citramalic acid
Synon: METB N: (3S)-alpha-Hydroxypyrotartaric acid
Synon: METB N: (3S)-Citramalic acid
Synon: METB N: (R)-2-Methylmalic acid
Synon: METB N: (S)-(+)-Citramailc acid1
Synon: METB N: (S)-(+)-Citramalic acid
Synon: METB N: (S)-2-Hydroxy-2-methylsuccinic acid
Synon: METB N: (S)-2-Methylmalic acid
Synon: METB N: 2-hydroxy-2-methylbutanedioic acid
Synon: METB N: 2-hydroxy-2-methylsuccinic acid
Synon: METB N: 2-methylmalic acid
Synon: METB N: alpha-hydroxypyrotartaric acid
Synon: METB N: Butanedioic acid, 2-hydroxy-2-methyl-
Synon: METB N: Butanedioic acid, 2-hydroxy-2-methyl-, (2R)-
Synon: METB N: Butanedioic acid, 2-hydroxy-2-methyl-, (2S)-
Synon: METB N: citramalic acid
Synon: METB N: Citramalic acid
Synon: METB N: Citramalic acid, (D)-(-)-
Synon: METB N: Citramalic acid, (S)-(+)-
Synon: METB N: citramalic acids
Synon: METB N: D-(-)-Citramalic acid
Synon: METB N: D-alpha-Hydroxypyrotartaric acid
Synon: METB N: D-citramalic acid
Synon: METB N: L-alpha-Hydroxypyrotartaric acid
Synon: METB N: L-citramalic acid
Synon: METB N: L-Citramalic acid
Synon: METB N: Malic acid, 2-methyl-
Synon: METB N: Malic acid, 2-methyl-, (R)-
Synon: METB N: Malic acid, 2-methyl-, (S)-
Synon: METB N: Pyrotartaric acid, 2-hydroxy-
Synon: METB N: Pyrotartaric acid, 2-hydroxy-, (R)-
Synon: METB N: Pyrotartaric acid, 2-hydroxy-, (S)-
Synon: METB N: S-alpha-Hydroxypyrotartaric acid
Synon: METB N: S-Citramalic acid
Synon: METB KEGG: C00815
Synon: METB MAPMAN: citramalate
Synon: METB InChI: InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
Synon: METB InChIKey: XFTRTWQBIOMVPK-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: METB: M000066_L-_rare
Synon: METB N: (+-)-2-hydroxy-2-methylsuccinic acid
Synon: METB N: (2R)-2-hydroxy-2-methylbutanedioic acid
Synon: METB N: (2R)-2-hydroxy-2-methylsuccinic acid
Synon: METB N: (2S)-2-hydroxy-2-methylbutanedioic acid
Synon: METB N: (2S)-2-hydroxy-2-methylsuccinic acid
Synon: METB N: (3R)-alpha-Hydroxypyrotartaric acid
Synon: METB N: (3R)-Citramalic acid
Synon: METB N: (3S)-alpha-Hydroxypyrotartaric acid
Synon: METB N: (3S)-Citramalic acid
Synon: METB N: (R)-2-Methylmalic acid
Synon: METB N: (S)-(+)-Citramailc acid1
Synon: METB N: (S)-(+)-Citramalic acid
Synon: METB N: (S)-2-Hydroxy-2-methylsuccinic acid
Synon: METB N: (S)-2-Methylmalic acid
Synon: METB N: 2-hydroxy-2-methylbutanedioic acid
Synon: METB N: 2-hydroxy-2-methylsuccinic acid
Synon: METB N: 2-methylmalic acid
Synon: METB N: alpha-hydroxypyrotartaric acid
Synon: METB N: Butanedioic acid, 2-hydroxy-2-methyl-
Synon: METB N: Butanedioic acid, 2-hydroxy-2-methyl-, (2R)-
Synon: METB N: Butanedioic acid, 2-hydroxy-2-methyl-, (2S)-
Synon: METB N: citramalic acid
Synon: METB N: Citramalic acid
Synon: METB N: Citramalic acid, (D)-(-)-
Synon: METB N: Citramalic acid, (S)-(+)-
Synon: METB N: citramalic acids
Synon: METB N: D-(-)-Citramalic acid
Synon: METB N: D-alpha-Hydroxypyrotartaric acid
Synon: METB N: D-citramalic acid
Synon: METB N: L-alpha-Hydroxypyrotartaric acid
Synon: METB N: L-citramalic acid
Synon: METB N: L-Citramalic acid
Synon: METB N: Malic acid, 2-methyl-
Synon: METB N: Malic acid, 2-methyl-, (R)-
Synon: METB N: Malic acid, 2-methyl-, (S)-
Synon: METB N: Pyrotartaric acid, 2-hydroxy-
Synon: METB N: Pyrotartaric acid, 2-hydroxy-, (R)-
Synon: METB N: Pyrotartaric acid, 2-hydroxy-, (S)-
Synon: METB N: S-alpha-Hydroxypyrotartaric acid
Synon: METB N: S-Citramalic acid
Synon: METB CAS: 6236-09-5
Synon: METB KEGG: C00815
Synon: METB MAPMAN: citramalate
Synon: METB InChI: InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1
Synon: METB InChIKey: XFTRTWQBIOMVPK-YFKPBYRVSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c4f6f746-b4df-42cc-a629-33b032e0ef32.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 18 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 542
Num Peaks: 98
 70 68; 71 36; 72 159; 76 75; 77 69; 
 85 241; 86 20; 87 26; 88 9; 89 19; 
 95 8; 98 15; 99 47; 100 16; 101 36; 
 102 13; 103 43; 104 9; 105 21; 113 16; 
 114 8; 115 673; 116 80; 117 250; 118 26; 
 119 41; 129 48; 130 16; 131 146; 132 26; 
 133 358; 134 50; 135 46; 136 6; 141 9; 
 142 5; 143 87; 144 17; 145 62; 146 12; 
 150 44; 151 35; 152 5; 157 86; 158 13; 
 159 17; 161 8; 163 182; 164 31; 165 15; 
 169 5; 173 9; 175 13; 177 6; 185 121; 
 186 17; 187 11; 189 118; 190 46; 191 42; 
 192 10; 203 207; 204 45; 205 47; 206 9; 
 207 14; 215 17; 217 96; 218 25; 219 15; 
 221 85; 222 21; 223 10; 231 174; 232 43; 
 233 113; 234 21; 235 11; 237 6; 247 1000; 
 248 208; 249 91; 250 13; 259 230; 260 47; 
 261 30; 277 23; 278 8; 279 10; 305 25; 
 306 8; 307 7; 321 107; 322 41; 323 20; 
 349 74; 350 22; 351 11; 

Name: M000032_A148002-101-xxx_NA_445610,81_PRED_MDN35_FAME_Glutamine [-H2O] (2TMS) BP
Synon: MST N: Glutamine [-H2O] (2TMS) BP
Synon: RI: 445610,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A148002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A148002-101-xxx_
Synon: MST SEL MASS: 155|229|139|257|167
Synon: METB: M000032_L-_preferred
Synon: METB N: (2S)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (2S)-2-amino-4-carbamoylbutanoic acid
Synon: METB N: (S)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (S)-2,5-Diamino-5-oxopentanoic acid
Synon: METB N: Glutamine
Synon: METB N: GLUTAMINE
Synon: METB N: Glutaramic acid, 2-amino-
Synon: METB N: L-(+)-glutamine
Synon: METB N: L-2-aminoglutaramic acid
Synon: METB N: Levoglutamide
Synon: METB N: L-Glutamic acid 5-amide
Synon: METB N: L-glutamic acid gamma-amide
Synon: METB N: L-Glutamin
Synon: METB N: L-glutamine
Synon: METB N: L-Glutamine
Synon: METB N: L-Glutaminsaeure-5-amid
Synon: METB N: Pentanoic acid, 2,5-diamino-5-oxo-
Synon: METB N: Q
Synon: METB CAS: 56-85-9
Synon: METB KEGG: C00064
Synon: METB MAPMAN: glutamine
Synon: METB InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
Synon: METB InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/55252217-f788-4bb5-a551-2f3ea50f7f44.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H24N2O2Si2
MW: 272,492
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 543
Num Peaks: 25
 70 15; 84 25; 86 11; 98 9; 100 60; 
 103 24; 112 21; 114 10; 117 11; 128 10; 
 131 26; 132 10; 133 21; 139 159; 140 19; 
 141 10; 155 1000; 156 131; 157 37; 158 9; 
 211 9; 218 10; 229 80; 230 17; 257 16; 

Name: M000000_A148003-101-xxx_NA_438187,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 438187,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A148003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A148003-101-xxx_
Synon: MST SEL MASS: 232|334|306|247|100
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a3ffb104-6dac-41c2-8cc3-3b6ad9700d0b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 544
Num Peaks: 40
 70 1000; 71 57; 72 62; 76 14; 86 24; 
 87 11; 100 386; 101 39; 102 22; 114 61; 
 115 34; 116 21; 117 63; 118 6; 119 8; 
 129 12; 131 81; 132 21; 133 156; 134 19; 
 135 13; 144 41; 160 12; 163 54; 164 5; 
 174 58; 175 14; 188 28; 190 29; 218 32; 
 221 27; 232 791; 233 153; 234 70; 247 23; 
 262 16; 306 39; 307 9; 334 65; 335 22; 

Name: M000000_A148004-101-xxx_NA_438654,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 438654,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A148004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A148004-101-xxx_
Synon: MST SEL MASS: 255|315|270|232|327
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/74e2d4bc-2d1f-4c1a-b0da-59bb7a2c826e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 545
Num Peaks: 40
 70 178; 71 166; 72 211; 77 56; 85 90; 
 89 45; 95 67; 97 79; 99 34; 103 112; 
 111 67; 114 34; 119 34; 131 155; 132 67; 
 134 67; 142 67; 146 34; 155 34; 160 79; 
 165 34; 180 45; 181 56; 182 45; 183 22; 
 218 67; 221 34; 227 67; 232 380; 233 79; 
 234 22; 255 1000; 256 234; 257 101; 270 90; 
 271 22; 315 144; 316 56; 317 22; 327 22; 

Name: M000000_A148006-101-xxx_NA_444671,84_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 444671,84
Synon: RI MDN35 FAME: PRED
Synon: MST: A148006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A148006-101-xxx_
Synon: MST SEL MASS: 234|205|261|187|162
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3481b26e-85c6-4d1a-add4-4e7981b65ba7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 546
Num Peaks: 53
 70 34; 71 73; 72 134; 76 28; 83 134; 
 84 39; 85 45; 87 45; 88 28; 89 698; 
 90 45; 99 28; 101 117; 102 274; 103 838; 
 104 73; 105 73; 115 67; 116 28; 117 1000; 
 118 89; 119 123; 129 123; 130 425; 131 291; 
 132 45; 133 559; 134 73; 135 45; 143 95; 
 146 101; 159 84; 161 89; 162 196; 163 168; 
 164 28; 175 39; 177 34; 187 179; 189 84; 
 204 39; 205 441; 206 73; 207 45; 217 201; 
 218 39; 219 50; 233 28; 234 709; 235 162; 
 236 67; 261 73; 351 22; 

Name: M000000_A148008-101-xxx_NA_438257,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 438257,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A148008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A148008-101-xxx_
Synon: MST SEL MASS: 299|341|255|211|193
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/561244b4-a0e5-4e9d-8695-b3be1c76733d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 547
Num Peaks: 338
 76 16; 77 64; 78 8; 79 32; 81 8; 
 83 12; 84 8; 85 12; 86 24; 87 44; 
 88 20; 89 48; 90 8; 91 24; 92 8; 
 93 12; 94 4; 95 16; 96 24; 97 12; 
 99 12; 100 36; 101 16; 102 16; 103 100; 
 104 24; 105 48; 106 12; 107 28; 108 8; 
 109 12; 112 8; 113 8; 114 12; 115 80; 
 116 24; 117 68; 118 20; 119 72; 120 12; 
 121 48; 122 4; 123 20; 124 8; 128 4; 
 129 8; 130 8; 131 100; 132 28; 133 404; 
 134 64; 135 140; 136 24; 137 68; 138 12; 
 139 12; 142 16; 143 12; 144 12; 145 12; 
 146 12; 150 16; 151 48; 152 4; 153 20; 
 154 8; 157 8; 158 8; 159 8; 160 8; 
 161 12; 162 12; 163 40; 164 12; 165 44; 
 166 8; 167 28; 168 8; 169 8; 170 8; 
 171 12; 173 4; 174 20; 175 16; 176 16; 
 177 36; 178 16; 179 40; 180 20; 181 84; 
 182 20; 183 28; 185 8; 187 8; 188 8; 
 189 40; 190 20; 191 172; 192 44; 193 220; 
 194 44; 195 48; 196 12; 197 28; 198 12; 
 200 8; 201 4; 202 8; 203 12; 204 12; 
 205 36; 206 12; 207 324; 208 76; 209 52; 
 210 20; 211 252; 212 40; 213 24; 214 8; 
 215 8; 216 8; 217 4; 218 32; 219 12; 
 220 12; 224 8; 225 56; 226 20; 227 36; 
 228 12; 229 8; 230 4; 231 24; 233 12; 
 234 8; 235 8; 236 12; 237 16; 239 8; 
 240 8; 241 8; 242 4; 243 8; 244 8; 
 245 8; 246 4; 247 8; 248 12; 252 8; 
 253 16; 254 8; 255 80; 256 12; 259 4; 
 260 4; 262 8; 263 4; 266 8; 267 16; 
 268 8; 269 80; 270 32; 271 20; 272 4; 
 273 4; 274 8; 275 4; 277 8; 279 4; 
 283 60; 284 56; 285 84; 286 28; 287 12; 
 288 4; 290 8; 291 4; 292 16; 293 8; 
 294 8; 295 8; 298 92; 299 1000; 300 364; 
 301 164; 302 44; 303 16; 304 8; 306 12; 
 307 8; 308 4; 309 4; 310 8; 312 4; 
 313 8; 314 12; 315 8; 316 4; 317 4; 
 318 8; 319 12; 320 16; 321 12; 322 4; 
 323 8; 324 8; 331 8; 333 4; 334 12; 
 335 4; 336 4; 337 8; 338 4; 339 12; 
 340 52; 341 340; 342 112; 343 56; 344 12; 
 345 4; 346 4; 347 8; 348 8; 349 4; 
 350 8; 354 4; 355 12; 356 8; 357 8; 
 359 4; 361 8; 364 4; 365 8; 369 8; 
 372 4; 374 8; 376 4; 377 8; 378 8; 
 379 4; 389 4; 391 4; 396 8; 403 4; 
 405 4; 409 4; 410 8; 412 4; 413 12; 
 420 4; 421 8; 422 4; 426 8; 427 4; 
 428 8; 429 4; 431 4; 432 4; 433 4; 
 438 4; 439 4; 440 8; 441 4; 444 4; 
 445 4; 446 8; 449 8; 450 4; 451 8; 
 452 4; 454 8; 455 4; 457 4; 458 8; 
 466 4; 468 4; 469 4; 474 4; 475 4; 
 476 4; 478 4; 479 4; 480 4; 481 4; 
 482 8; 483 8; 485 4; 486 4; 490 8; 
 492 4; 498 4; 506 4; 508 8; 509 4; 
 510 4; 511 8; 512 4; 514 8; 515 8; 
 516 8; 517 8; 518 8; 519 4; 522 4; 
 525 8; 526 8; 528 4; 530 8; 531 4; 
 532 4; 536 4; 537 8; 538 4; 539 8; 
 540 4; 541 4; 544 8; 545 8; 548 4; 
 551 8; 552 4; 554 4; 555 4; 558 4; 
 559 4; 561 8; 567 4; 568 4; 571 4; 
 572 4; 574 4; 577 4; 578 4; 584 4; 
 588 4; 589 4; 591 4; 

Name: M000516_A148009-101-xxx_NA_445436,62_PRED_MDN35_FAME_Norvaline, DL- (3TMS)
Synon: MST N: Norvaline, DL- (3TMS)
Synon: RI: 445436,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A148009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A148009-101-xxx_
Synon: MST SEL MASS: 216|128|290|318|142
Synon: METB: M000516_D-_rare
Synon: METB N: (2R)-2-aminopentanoic acid
Synon: METB N: (2S)-2-aminopentanoic acid
Synon: METB N: (R)-norvaline
Synon: METB N: (S)-()-2-Aminopentanoic acid
Synon: METB N: (S)-2-Aminopentanoic acid
Synon: METB N: 2-aminopentanoic acid
Synon: METB N: 2-Amino-pentanoic acid
Synon: METB N: 2-aminopentanoic acids
Synon: METB N: 2-Aminovaleric acid
Synon: METB N: 2-aminovaleric acids
Synon: METB N: alpha-aminopentanoic acid
Synon: METB N: alpha-aminovaleric acid
Synon: METB N: alpha-DL-aminopentanoic acid
Synon: METB N: D-2-aminopentanoic acid
Synon: METB N: D-2-Aminovaleric acid
Synon: METB N: D-Ape
Synon: METB N: DL-alpha-aminovaleric acid
Synon: METB N: DL-Norvaline
Synon: METB N: D-Norvaline
Synon: METB N: D-Nva
Synon: METB N: L-2-aminopentanoic acid
Synon: METB N: L-2-aminovaleric acid
Synon: METB N: L-norvaline
Synon: METB N: L-Norvaline
Synon: METB N: norvaline
Synon: METB N: Norvaline
Synon: METB N: Norvaline, DL-
Synon: METB N: Norvaline, L-
Synon: METB N: norvalines
Synon: METB N: Pentanoic acid, 2-amino-, L-
Synon: METB CAS: 2013-12-9
Synon: METB KEGG: C00148
Synon: METB InChI: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
Synon: METB InChIKey: SNDPXSYFESPGGJ-SCSAIBSYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000516_L-_preferred
Synon: METB N: (2R)-2-aminopentanoic acid
Synon: METB N: (2S)-2-aminopentanoic acid
Synon: METB N: (R)-norvaline
Synon: METB N: (S)-()-2-Aminopentanoic acid
Synon: METB N: (S)-2-Aminopentanoic acid
Synon: METB N: 2-aminopentanoic acid
Synon: METB N: 2-Amino-pentanoic acid
Synon: METB N: 2-aminopentanoic acids
Synon: METB N: 2-Aminovaleric acid
Synon: METB N: 2-aminovaleric acids
Synon: METB N: alpha-aminopentanoic acid
Synon: METB N: alpha-aminovaleric acid
Synon: METB N: alpha-DL-aminopentanoic acid
Synon: METB N: D-2-aminopentanoic acid
Synon: METB N: D-2-Aminovaleric acid
Synon: METB N: D-Ape
Synon: METB N: DL-alpha-aminovaleric acid
Synon: METB N: DL-Norvaline
Synon: METB N: D-Norvaline
Synon: METB N: D-Nva
Synon: METB N: L-2-aminopentanoic acid
Synon: METB N: L-2-aminovaleric acid
Synon: METB N: L-norvaline
Synon: METB N: L-Norvaline
Synon: METB N: norvaline
Synon: METB N: Norvaline
Synon: METB N: Norvaline, DL-
Synon: METB N: Norvaline, L-
Synon: METB N: norvalines
Synon: METB N: Pentanoic acid, 2-amino-, L-
Synon: METB CAS: 6600-40-4
Synon: METB KEGG: C00148
Synon: METB MAPMAN: Norvaline
Synon: METB InChI: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
Synon: METB InChIKey: SNDPXSYFESPGGJ-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000516_DL-_correct
Synon: METB N: (2R)-2-aminopentanoic acid
Synon: METB N: (2S)-2-aminopentanoic acid
Synon: METB N: (R)-norvaline
Synon: METB N: (S)-()-2-Aminopentanoic acid
Synon: METB N: (S)-2-Aminopentanoic acid
Synon: METB N: 2-aminopentanoic acid
Synon: METB N: 2-Amino-pentanoic acid
Synon: METB N: 2-aminopentanoic acids
Synon: METB N: 2-Aminovaleric acid
Synon: METB N: 2-aminovaleric acids
Synon: METB N: alpha-aminopentanoic acid
Synon: METB N: alpha-aminovaleric acid
Synon: METB N: alpha-DL-aminopentanoic acid
Synon: METB N: D-2-aminopentanoic acid
Synon: METB N: D-2-Aminovaleric acid
Synon: METB N: D-Ape
Synon: METB N: DL-alpha-aminovaleric acid
Synon: METB N: DL-Norvaline
Synon: METB N: D-Norvaline
Synon: METB N: D-Nva
Synon: METB N: L-2-aminopentanoic acid
Synon: METB N: L-2-aminovaleric acid
Synon: METB N: L-norvaline
Synon: METB N: L-Norvaline
Synon: METB N: norvaline
Synon: METB N: Norvaline
Synon: METB N: Norvaline, DL-
Synon: METB N: Norvaline, L-
Synon: METB N: norvalines
Synon: METB N: Pentanoic acid, 2-amino-, L-
Synon: METB CAS: 760-78-1
Synon: METB KEGG: C00148
Synon: METB InChI: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
Synon: METB InChIKey: SNDPXSYFESPGGJ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b6afb849-ef00-45b0-bd1f-1e13a58ae1a8.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H35NO2Si3
MW: 333,690
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 548
Num Peaks: 147
 70 12; 71 27; 76 8; 77 9; 78 1; 
 79 1; 80 1; 81 2; 82 6; 83 8; 
 84 14; 85 26; 86 26; 87 13; 88 5; 
 89 4; 90 1; 91 1; 93 1; 94 1; 
 95 2; 96 3; 97 4; 98 9; 99 30; 
 100 72; 101 25; 102 13; 103 23; 104 5; 
 105 5; 106 1; 107 1; 109 1; 110 3; 
 112 37; 113 14; 114 21; 115 21; 116 15; 
 117 31; 118 6; 119 15; 120 2; 121 1; 
 122 1; 124 2; 126 31; 128 277; 129 129; 
 130 101; 131 64; 132 24; 133 158; 134 23; 
 135 12; 136 2; 138 1; 140 4; 142 203; 
 143 35; 144 45; 145 14; 150 7; 151 3; 
 152 1; 154 2; 156 4; 157 4; 158 22; 
 159 6; 160 9; 161 5; 162 2; 163 1; 
 168 1; 170 6; 172 62; 173 14; 174 17; 
 175 14; 176 5; 177 3; 182 1; 184 5; 
 186 43; 187 11; 188 20; 189 8; 190 6; 
 191 30; 192 5; 193 3; 198 2; 200 49; 
 201 13; 202 36; 203 12; 204 16; 205 5; 
 206 3; 207 1; 216 1000; 218 223; 219 71; 
 220 14; 221 5; 222 1; 223 1; 226 1; 
 228 7; 230 25; 231 4; 232 5; 233 1; 
 234 1; 242 1; 244 3; 246 29; 247 7; 
 248 4; 249 1; 260 3; 261 1; 262 1; 
 274 4; 275 5; 276 2; 277 2; 288 5; 
 290 226; 291 125; 292 59; 293 11; 294 2; 
 295 1; 302 1; 304 4; 305 2; 306 1; 
 318 101; 319 29; 320 14; 321 3; 322 1; 
 333 2; 334 1; 

Name: M000000_A148010-101-xxx_NA_447415,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 447415,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A148010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A148010-101-xxx_
Synon: MST SEL MASS: 234|205|261|187|162
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bd7004cd-b186-44bd-ac54-ca2fa537d72f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 549
Num Peaks: 40
 71 84; 84 126; 85 84; 89 454; 101 84; 
 102 126; 103 1000; 104 84; 105 126; 114 84; 
 117 622; 119 84; 129 84; 130 210; 131 168; 
 133 420; 142 84; 144 84; 159 84; 161 84; 
 162 126; 163 84; 172 210; 173 294; 174 42; 
 187 126; 189 126; 191 168; 201 42; 202 84; 
 205 496; 206 84; 217 210; 234 706; 235 168; 
 236 42; 261 84; 262 294; 263 84; 288 42; 

Name: M000936_A148011-101-xxx_NA_449554_TRUE_MDN35_FAME_Tartronic acid, 2-(methylaminomethyl)- (1MEOX) (2TMS)
Synon: MST N: Tartronic acid, 2-(methylaminomethyl)- (1MEOX) (2TMS)
Synon: RI: 449554
Synon: RI MDN35 FAME: TRUE
Synon: MST: A148011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A148011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000936_NA_correct
Synon: METB N: Tartronic acid, 2-(methylaminomethyl)-
Synon: METB InChI: InChI=1S/C5H9NO5/c1-6-2-5(11,3(7)8)4(9)10/h6,11H,2H2,1H3,(H,7,8)(H,9,10)
Synon: METB InChIKey: DNUCTNFNQRJOIX-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bbc82d22-841b-4a69-a660-11e859331c9a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H28N2O5Si2
MW: 336,533
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 550
Num Peaks: 36
 70 22; 72 97; 76 21; 77 25; 79 128; 
 84 53; 85 26; 88 52; 91 2; 93 5; 
 102 80; 103 38; 107 1; 115 53; 117 36; 
 119 16; 130 19; 131 109; 132 15; 133 235; 
 134 21; 169 1; 175 45; 190 1000; 191 170; 
 192 68; 207 34; 209 4; 217 17; 221 26; 
 231 259; 232 45; 305 24; 321 124; 336 106; 
 337 26; 

Name: M000937_A148012-101-xxx_NA_456779,53_PRED_MDN35_FAME_Alanyl-alanine (1TMS)
Synon: MST N: Alanyl-alanine (1TMS)
Synon: RI: 456779,53
Synon: RI MDN35 FAME: PRED
Synon: MST: A148012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A148012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000937_L-, L-_correct
Synon: METB N: (2S)-2-{[(2S)-2-aminopropanoyl]amino}propanoic acid
Synon: METB N: (S)-2-((S)-2-Amino-propionylamino)-propionic acid
Synon: METB N: Ala-Ala
Synon: METB N: Alanyl-alanine
Synon: METB N: L-Alanyl-L-alanine
Synon: METB CAS: 1948-31-8
Synon: METB KEGG: C00993
Synon: METB InChI: InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
Synon: METB InChIKey: DEFJQIDDEAULHB-IMJSIDKUSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6010d04d-b018-4e76-b8cf-242790766d93.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H20N2O3Si
MW: 232,353
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 551
Num Peaks: 291
 70 936; 71 361; 72 442; 76 632; 77 533; 
 78 48; 79 129; 80 50; 81 14; 82 92; 
 83 42; 84 114; 85 168; 86 1000; 87 638; 
 88 95; 89 71; 90 14; 91 47; 92 11; 
 93 21; 95 4; 96 10; 97 652; 98 115; 
 99 647; 100 994; 101 182; 102 319; 103 233; 
 104 31; 105 8; 106 2; 107 2; 108 1; 
 109 1; 110 2; 112 15; 113 119; 114 82; 
 115 721; 116 370; 117 155; 118 229; 119 72; 
 120 14; 121 2; 122 1; 124 1; 125 78; 
 126 17; 127 129; 128 203; 129 414; 130 499; 
 131 173; 132 35; 133 3; 134 0; 135 0; 
 136 1; 137 2; 138 1; 139 4; 140 15; 
 141 17; 142 45; 143 42; 144 71; 145 36; 
 146 275; 150 0; 151 1; 153 0; 154 5; 
 155 139; 156 78; 157 18; 158 2; 159 5; 
 160 88; 161 22; 162 15; 163 1; 164 0; 
 165 1; 166 0; 170 25; 171 23; 172 12; 
 173 2; 174 112; 175 11; 176 1; 181 3; 
 182 0; 183 0; 187 3; 188 17; 189 226; 
 190 48; 191 10; 192 1; 193 0; 194 0; 
 199 7; 200 2; 203 2; 204 1; 208 0; 
 209 0; 212 0; 215 2; 217 159; 218 23; 
 219 7; 220 1; 223 0; 228 1; 229 0; 
 231 0; 232 20; 233 2; 234 1; 236 1; 
 239 1; 242 0; 246 0; 247 1; 249 0; 
 254 0; 256 1; 258 0; 266 0; 268 0; 
 272 0; 273 1; 274 1; 275 1; 277 1; 
 283 0; 284 0; 285 0; 288 1; 291 1; 
 292 0; 296 0; 301 0; 303 0; 307 1; 
 310 0; 311 0; 312 0; 313 1; 314 0; 
 320 0; 321 0; 323 0; 325 1; 326 0; 
 327 1; 328 0; 329 0; 330 0; 331 0; 
 332 0; 333 1; 334 0; 338 0; 342 0; 
 343 1; 347 0; 348 1; 349 1; 351 1; 
 355 0; 356 1; 361 1; 362 0; 364 1; 
 366 0; 368 1; 369 1; 371 1; 372 2; 
 374 0; 384 1; 385 0; 386 1; 388 0; 
 389 0; 390 0; 392 1; 393 1; 397 0; 
 399 1; 400 0; 402 1; 404 1; 405 0; 
 406 1; 407 0; 408 1; 410 0; 414 0; 
 415 2; 417 0; 419 0; 422 0; 424 0; 
 425 1; 430 0; 436 0; 437 2; 438 1; 
 439 1; 442 0; 443 0; 445 1; 446 0; 
 448 1; 449 1; 452 0; 453 1; 454 0; 
 456 2; 457 0; 459 1; 462 1; 466 0; 
 467 1; 470 0; 471 1; 476 0; 483 0; 
 484 0; 485 1; 486 1; 487 0; 494 1; 
 495 0; 497 1; 500 0; 504 0; 506 0; 
 507 2; 508 2; 509 1; 510 0; 512 2; 
 514 1; 516 1; 518 0; 519 1; 521 1; 
 523 0; 525 0; 527 1; 528 0; 529 2; 
 531 0; 533 0; 535 1; 536 1; 537 1; 
 538 0; 540 0; 543 0; 547 0; 548 1; 
 551 3; 554 0; 563 0; 564 0; 565 1; 
 566 1; 569 0; 570 1; 573 1; 574 1; 
 575 1; 578 1; 582 0; 585 1; 587 0; 
 588 0; 592 1; 593 2; 594 2; 596 1; 
 599 1; 

Name: M000935_A148013-101-xxx_NA_478845,09_TRUE_MDN35_FAME_Thymine, 5,6-dihydro- (2TMS)
Synon: MST N: Thymine, 5,6-dihydro- (2TMS)
Synon: RI: 478845,09
Synon: RI MDN35 FAME: TRUE
Synon: MST: A148013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A148013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000935_NA_correct
Synon: METB N: 5,6-Dihydro-5-methyluracil
Synon: METB N: 5,6-dihydrothymine
Synon: METB N: 5-Methyl-5,6-dihydrouracil
Synon: METB N: 5-methyldihydropyrimidine-2,4(1H,3H)-dione
Synon: METB N: Dihydrothymine
Synon: METB N: Thymine, 5,6-dihydro-
Synon: METB KEGG: C00906
Synon: METB InChI: InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
Synon: METB InChIKey: NBAKTGXDIBVZOO-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3aa2bfe0-7ce9-480f-84fe-47cb256814d3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H24N2O2Si2
MW: 272,492
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 552
Num Peaks: 207
 70 375; 71 111; 72 641; 76 33; 77 57; 
 78 31; 79 25; 80 4; 81 4; 82 17; 
 83 22; 84 101; 85 125; 86 397; 87 80; 
 88 26; 89 39; 90 5; 91 4; 92 5; 
 93 550; 94 52; 95 6; 96 6; 97 9; 
 98 34; 99 163; 100 1000; 101 126; 102 72; 
 103 40; 104 8; 105 20; 106 7; 107 81; 
 108 9; 109 4; 110 4; 111 9; 112 21; 
 113 119; 114 38; 115 86; 116 122; 117 86; 
 118 20; 119 17; 120 8; 121 95; 122 10; 
 123 1; 124 3; 125 4; 126 26; 127 34; 
 128 23; 129 23; 130 19; 131 149; 132 79; 
 133 144; 134 25; 135 11; 136 1; 137 1; 
 138 1; 139 10; 140 20; 141 12; 142 94; 
 143 27; 144 11; 145 4; 146 5; 150 27; 
 151 6; 152 1; 153 3; 154 2; 155 4; 
 156 27; 157 89; 158 28; 159 13; 160 5; 
 161 4; 162 1; 163 1; 164 0; 165 0; 
 166 0; 167 4; 168 1; 169 10; 170 3; 
 171 10; 172 13; 173 53; 174 27; 175 8; 
 176 2; 177 1; 178 0; 179 0; 180 0; 
 181 1; 182 1; 183 23; 184 7; 185 36; 
 186 7; 187 4; 188 3; 189 1; 190 0; 
 191 0; 193 0; 194 0; 195 0; 196 0; 
 197 1; 198 2; 199 5; 200 3; 201 785; 
 202 157; 203 74; 204 10; 205 2; 206 0; 
 207 0; 208 0; 209 0; 210 0; 211 0; 
 212 0; 213 2; 214 1; 215 3; 216 1; 
 217 0; 218 0; 219 0; 220 0; 221 1; 
 222 1; 223 1; 224 1; 225 1; 226 1; 
 227 4; 228 3; 229 5; 230 2; 231 1; 
 232 1; 233 1; 234 1; 235 1; 236 1; 
 237 1; 238 1; 239 1; 240 1; 241 36; 
 242 11; 243 5; 244 2; 245 1; 246 0; 
 247 0; 248 0; 249 0; 250 0; 253 0; 
 254 1; 255 52; 256 17; 257 977; 258 238; 
 259 108; 260 19; 261 4; 262 1; 263 1; 
 264 0; 265 0; 266 0; 267 0; 269 0; 
 271 188; 272 94; 273 32; 274 8; 275 2; 
 276 0; 277 0; 278 0; 288 0; 289 0; 
 290 0; 291 0; 292 0; 306 0; 323 0; 
 472 0; 558 0; 

Name: M000938_A148014-101-xxx_NA_467269,72_TRUE_MDN35_FAME_Butanoic acid, 4-acetamido- (2TMS)
Synon: MST N: Butanoic acid, 4-acetamido- (2TMS)
Synon: RI: 467269,72
Synon: RI MDN35 FAME: TRUE
Synon: MST: A148014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A148014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000938_NA_correct
Synon: METB N: 4-(acetylamino)butyrate
Synon: METB N: 4-Acetamidobutanoate
Synon: METB N: 4-acetamidobutanoic acid
Synon: METB N: 4-acetamidobutyrate
Synon: METB N: Butanoic acid, 4-acetamido-
Synon: METB N: N4-Acetylaminobutanoate
Synon: METB KEGG: C02946
Synon: METB InChI: InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
Synon: METB InChIKey: UZTFMUBKZQVKLK-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c3eef5b9-a6bb-4909-86dc-4980511facb7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H27NO3Si2
MW: 289,519
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 553
Num Peaks: 197
 70 144; 71 639; 72 131; 76 79; 77 86; 
 78 5; 79 20; 80 13; 81 17; 82 125; 
 83 71; 84 115; 85 362; 86 128; 87 27; 
 88 17; 89 18; 90 5; 91 22; 92 9; 
 93 19; 94 3; 95 22; 96 2; 97 20; 
 98 38; 99 160; 100 114; 101 43; 102 262; 
 103 50; 104 11; 105 6; 106 2; 107 8; 
 108 5; 109 10; 110 31; 111 34; 112 24; 
 113 64; 114 22; 115 31; 116 129; 117 45; 
 118 10; 119 16; 120 3; 121 3; 122 5; 
 123 4; 124 4; 125 14; 126 11; 127 44; 
 128 26; 129 52; 130 112; 131 38; 132 17; 
 133 40; 134 11; 135 7; 136 3; 137 1; 
 138 4; 139 2; 140 21; 141 9; 142 219; 
 143 118; 144 89; 145 188; 146 30; 150 6; 
 151 4; 152 6; 153 11; 154 6; 155 19; 
 156 35; 157 35; 158 1000; 159 182; 160 72; 
 161 18; 162 4; 163 1; 164 2; 165 2; 
 166 2; 167 5; 168 4; 170 7; 171 4; 
 172 104; 173 17; 174 15; 175 1; 176 3; 
 177 0; 182 2; 184 24; 185 4; 186 6; 
 187 3; 188 2; 189 3; 190 1; 191 7; 
 192 4; 193 8; 198 4; 199 5; 200 22; 
 201 4; 202 3; 203 1; 205 2; 206 1; 
 212 2; 213 3; 214 6; 215 2; 216 48; 
 217 13; 218 8; 219 3; 220 2; 224 7; 
 226 2; 227 2; 228 1; 229 5; 230 7; 
 231 4; 232 76; 233 27; 234 11; 235 6; 
 236 2; 237 3; 245 5; 246 24; 247 6; 
 248 5; 249 5; 250 3; 251 5; 252 5; 
 254 5; 256 3; 257 3; 258 2; 259 4; 
 260 2; 261 3; 262 2; 263 4; 264 2; 
 266 5; 269 2; 274 18; 275 3; 276 7; 
 277 5; 278 3; 289 5; 291 4; 293 2; 
 296 2; 297 2; 298 0; 302 3; 310 4; 
 313 2; 314 3; 325 2; 328 1; 329 6; 
 341 2; 362 4; 369 4; 383 2; 388 4; 
 398 0; 423 1; 487 5; 504 2; 526 1; 
 534 3; 535 7; 550 4; 561 1; 576 2; 
 581 3; 591 5; 

Name: M001164_A148015-101-xxx_NA_492383,66_TRUE_MDN35_FAME_Methionine, seleno- (1TMS)
Synon: MST N: Methionine, seleno- (1TMS)
Synon: RI: 492383,66
Synon: RI MDN35 FAME: TRUE
Synon: MST: A148015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A148015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001164_L-_correct
Synon: METB N: (2S)-2-amino-4-(methylseleno)butanoic acid
Synon: METB N: (S)-2-Amino-4-(methylseleno)butyric acid
Synon: METB N: L-selenomethionine
Synon: METB N: Methionine, seleno-
Synon: METB N: Seleno-L-methionine
Synon: METB N: Seleno-L-Methionine
Synon: METB N: SELENOMETHIONINE
Synon: METB CAS: 3211-76-5
Synon: METB KEGG: C05335
Synon: METB InChI: InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
Synon: METB InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/614123d1-ab74-441b-ad70-8ef82278ea4f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H17NO2SSeSi
MW: 298,337
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 554
Num Peaks: 146
 70 35; 71 19; 76 113; 77 89; 78 35; 
 79 57; 80 54; 81 49; 83 331; 84 40; 
 85 29; 86 24; 87 125; 88 28; 89 26; 
 90 29; 91 113; 92 68; 93 185; 94 80; 
 95 185; 96 53; 97 37; 98 23; 99 7; 
 100 22; 101 10; 102 32; 103 158; 104 29; 
 105 197; 106 147; 107 465; 108 21; 109 848; 
 110 18; 111 139; 112 22; 113 13; 114 22; 
 115 9; 116 15; 117 24; 118 17; 119 40; 
 120 29; 121 78; 122 13; 123 153; 124 10; 
 125 20; 126 12; 127 7; 128 16; 129 25; 
 130 495; 131 107; 132 46; 133 21; 134 68; 
 135 12; 136 113; 137 10; 138 16; 139 6; 
 140 17; 141 10; 142 13; 143 5; 144 29; 
 145 5; 146 146; 150 495; 151 25; 152 1000; 
 153 52; 154 164; 155 15; 156 9; 157 23; 
 158 44; 159 15; 160 29; 161 16; 162 62; 
 164 118; 165 9; 166 20; 167 5; 169 1; 
 172 8; 173 111; 174 27; 175 25; 176 20; 
 177 61; 178 6; 179 127; 180 12; 181 24; 
 182 2; 189 1; 191 1; 193 2; 204 1; 
 205 1; 206 2; 207 5; 208 7; 209 2; 
 210 2; 219 4; 220 6; 221 4; 222 17; 
 223 19; 224 42; 225 7; 226 85; 227 14; 
 228 19; 229 2; 233 2; 234 4; 236 6; 
 237 2; 238 2; 250 3; 251 3; 252 10; 
 253 2; 254 13; 255 2; 256 4; 263 3; 
 265 30; 266 29; 267 83; 268 11; 269 180; 
 270 28; 271 33; 272 7; 273 1; 443 3; 
 534 4; 

Name: M000939_A148016-101-xxx_NA_492316,16_TRUE_MDN35_FAME_Acetic acid, 4-chlorophenyl- (1TMS)
Synon: MST N: Acetic acid, 4-chlorophenyl- (1TMS)
Synon: RI: 492316,16
Synon: RI MDN35 FAME: TRUE
Synon: MST: A148016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A148016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000939_NA_correct
Synon: METB N: (4-chlorophenyl)acetic acid
Synon: METB N: (p-chlorophenyl)acetic acid
Synon: METB N: 4-chlorobenzeneacetic acid
Synon: METB N: 4-chlorophenylacetic acid
Synon: METB N: 4-Chlorophenylacetic acid
Synon: METB N: Acetic acid, 4-chlorophenyl-
Synon: METB N: p-chlorophenylacetic acid
Synon: METB CAS: 1878-66-6
Synon: METB KEGG: C03077
Synon: METB InChI: InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
Synon: METB InChIKey: CDPKJZJVTHSESZ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e3520107-683b-4d8f-b4c9-ac7de4c4645d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H15ClO2Si
MW: 242,774
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 555
Num Peaks: 227
 70 11; 72 59; 76 168; 77 118; 78 13; 
 79 8; 80 2; 81 7; 82 15; 83 3; 
 84 7; 85 16; 86 30; 87 41; 88 24; 
 89 1000; 90 300; 91 43; 92 4; 93 27; 
 94 2; 95 15; 96 18; 97 20; 98 3; 
 99 188; 100 12; 101 68; 102 9; 103 16; 
 104 9; 105 15; 106 2; 107 3; 108 1; 
 109 2; 110 1; 111 4; 112 2; 113 3; 
 114 11; 115 7; 116 6; 117 140; 118 16; 
 119 9; 120 2; 121 3; 122 1; 123 23; 
 124 144; 125 569; 126 89; 127 176; 128 14; 
 129 2; 130 1; 131 8; 132 2; 133 6; 
 134 1; 135 3; 136 1; 137 3; 138 2; 
 139 5; 140 1; 141 3; 143 1; 144 0; 
 145 4; 146 2; 150 2; 151 1; 152 73; 
 153 9; 154 25; 155 6; 156 1; 157 2; 
 158 0; 159 1; 160 0; 161 1; 163 2; 
 164 1; 165 2; 166 1; 167 5; 168 3; 
 169 9; 170 3; 171 55; 172 9; 173 19; 
 174 3; 175 1; 176 0; 177 9; 178 1; 
 179 1; 180 0; 181 2; 182 5; 183 4; 
 184 4; 185 2; 186 1; 187 0; 191 0; 
 192 2; 193 1; 194 0; 195 0; 196 0; 
 197 1; 198 268; 199 83; 200 108; 201 30; 
 202 7; 203 1; 204 0; 205 0; 207 0; 
 208 0; 211 1; 212 0; 213 1; 214 0; 
 215 0; 216 0; 217 0; 218 0; 219 0; 
 220 0; 223 0; 224 0; 225 0; 226 2; 
 227 307; 228 51; 229 114; 230 18; 231 5; 
 232 1; 233 0; 234 0; 241 0; 242 51; 
 243 9; 244 19; 245 3; 246 1; 247 0; 
 248 0; 259 0; 260 0; 261 0; 263 0; 
 264 0; 274 0; 275 0; 276 0; 291 0; 
 292 0; 304 0; 306 0; 307 0; 308 0; 
 315 0; 326 0; 338 0; 342 0; 343 0; 
 359 0; 360 0; 373 0; 376 0; 393 0; 
 394 0; 408 0; 409 0; 428 0; 437 0; 
 438 0; 445 0; 446 0; 448 0; 458 0; 
 473 0; 482 0; 488 0; 506 0; 508 0; 
 512 0; 513 0; 514 0; 516 0; 517 0; 
 518 0; 525 0; 527 0; 531 0; 532 0; 
 536 0; 539 0; 546 0; 547 0; 548 0; 
 557 0; 558 0; 560 0; 561 0; 564 0; 
 565 0; 567 0; 571 0; 575 0; 577 0; 
 582 0; 587 0; 588 0; 589 0; 591 0; 
 592 0; 600 0; 

Name: M000000_A148018-101-xxx_NA_454071,53_PRED_MDN35_FAME_NA148018
Synon: MST N: NA148018
Synon: RI: 454071,53
Synon: RI MDN35 FAME: PRED
Synon: MST: A148018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A148018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f169eb35-daf8-45d5-a1a2-04674d665c80.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 556
Num Peaks: 290
 70 172; 71 154; 72 120; 76 24; 77 19; 
 78 5; 79 11; 80 115; 81 60; 82 44; 
 83 15; 84 68; 85 105; 86 103; 87 18; 
 88 9; 89 13; 90 7; 91 8; 92 5; 
 93 12; 94 13; 95 14; 96 20; 97 17; 
 98 43; 99 60; 100 300; 101 50; 102 42; 
 103 18; 104 1; 105 7; 106 6; 107 6; 
 108 19; 109 11; 110 9; 112 36; 113 71; 
 114 71; 115 80; 116 121; 117 32; 118 22; 
 119 7; 120 14; 121 10; 122 14; 123 11; 
 124 13; 125 9; 126 21; 127 33; 128 62; 
 130 156; 131 54; 132 24; 133 45; 134 8; 
 135 6; 136 2; 137 3; 138 5; 139 8; 
 140 25; 141 32; 142 102; 143 37; 144 47; 
 145 28; 146 23; 150 13; 151 3; 152 10; 
 153 10; 154 60; 155 73; 156 138; 157 77; 
 158 57; 159 15; 160 7; 161 1; 162 1; 
 163 3; 164 3; 165 4; 166 8; 167 75; 
 168 37; 169 64; 170 1000; 171 214; 172 73; 
 173 13; 174 9; 178 1; 179 11; 180 6; 
 181 24; 182 64; 183 66; 184 167; 185 55; 
 186 25; 187 6; 188 14; 189 2; 190 8; 
 192 6; 193 8; 194 6; 195 31; 196 54; 
 197 164; 198 194; 199 45; 200 24; 201 6; 
 202 2; 203 1; 204 1; 205 1; 206 5; 
 207 2; 208 1; 209 10; 210 6; 211 12; 
 212 22; 213 61; 214 17; 215 9; 216 5; 
 217 5; 218 1; 219 1; 220 3; 221 2; 
 222 0; 223 14; 224 5; 225 13; 226 12; 
 227 23; 228 8; 229 18; 230 7; 231 4; 
 232 5; 233 1; 235 1; 236 1; 237 3; 
 238 17; 239 42; 240 16; 241 171; 242 48; 
 243 45; 244 14; 245 5; 246 2; 247 0; 
 248 2; 249 0; 250 1; 251 1; 252 2; 
 253 25; 254 12; 255 269; 256 80; 257 354; 
 258 86; 259 35; 260 6; 261 4; 262 2; 
 263 2; 264 2; 265 2; 266 2; 267 14; 
 268 6; 269 40; 270 17; 271 269; 272 168; 
 273 54; 274 17; 275 4; 276 3; 277 2; 
 278 1; 279 1; 280 2; 281 3; 282 3; 
 283 19; 284 25; 285 356; 286 99; 287 40; 
 288 8; 289 3; 290 2; 291 2; 292 1; 
 295 4; 296 2; 297 63; 298 27; 299 11; 
 300 4; 301 2; 302 2; 303 1; 304 3; 
 305 2; 306 1; 307 2; 308 2; 309 2; 
 310 0; 311 21; 312 10; 313 430; 314 118; 
 315 49; 316 9; 317 4; 318 2; 319 1; 
 320 1; 321 1; 323 1; 325 3; 326 9; 
 327 10; 328 105; 329 31; 330 12; 331 3; 
 332 2; 333 1; 334 0; 335 1; 346 1; 
 348 1; 349 1; 351 1; 363 1; 364 1; 
 365 1; 366 0; 382 1; 383 2; 396 1; 
 398 1; 400 1; 418 1; 428 1; 430 1; 
 434 1; 452 0; 454 1; 456 2; 464 1; 
 468 1; 475 1; 478 0; 484 1; 487 0; 
 493 1; 506 1; 508 1; 513 2; 518 1; 
 526 1; 530 1; 534 1; 540 0; 546 1; 
 549 1; 564 1; 567 1; 581 1; 590 1; 

Name: M000000_A148019-101-xxx_NA_447915,69_PRED_MDN35_FAME_Unknown#sst-cgl-029
Synon: MST N: Unknown#sst-cgl-029
Synon: RI: 447915,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A148019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A148019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f3ea6211-d9b8-4dfe-b3b6-562315a5f762.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 557
Num Peaks: 55
 71 41; 72 88; 76 108; 83 47; 84 74; 
 85 68; 87 47; 93 223; 94 95; 97 41; 
 98 74; 99 176; 100 615; 101 135; 102 88; 
 103 149; 112 41; 113 68; 114 101; 115 74; 
 117 135; 124 88; 126 95; 129 588; 130 128; 
 131 122; 133 284; 134 34; 139 81; 140 858; 
 141 122; 142 41; 155 47; 156 1000; 157 372; 
 158 81; 159 27; 172 54; 202 135; 203 27; 
 212 34; 214 108; 215 27; 228 142; 229 74; 
 230 385; 231 61; 232 47; 246 378; 247 61; 
 248 27; 258 662; 259 122; 260 61; 273 47; 

Name: M000000_A148020-101-xxx_NA_451485,34_PRED_MDN35_FAME_Unknown#bth-pae-061
Synon: MST N: Unknown#bth-pae-061
Synon: RI: 451485,34
Synon: RI MDN35 FAME: PRED
Synon: MST: A148020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A148020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f3dee393-4a5a-480b-b3cd-0926cc2dd5bc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 558
Num Peaks: 80
 70 8; 71 7; 81 34; 87 15; 88 5; 
 99 11; 101 569; 102 52; 103 315; 104 31; 
 105 16; 113 13; 116 1000; 117 131; 118 46; 
 119 11; 127 15; 128 4; 129 161; 130 10; 
 131 68; 132 11; 133 136; 134 17; 135 10; 
 142 14; 143 33; 145 8; 150 6; 151 6; 
 155 45; 159 5; 161 4; 163 10; 169 6; 
 170 7; 171 58; 175 7; 176 3; 177 33; 
 178 4; 189 88; 191 297; 192 45; 193 16; 
 203 4; 204 228; 205 33; 206 12; 215 11; 
 216 9; 217 272; 218 58; 219 68; 220 13; 
 221 13; 225 3; 226 3; 233 17; 244 2; 
 245 30; 246 10; 247 3; 248 2; 253 2; 
 259 6; 260 63; 261 14; 262 8; 265 8; 
 266 3; 273 3; 277 2; 293 2; 305 7; 
 306 6; 307 5; 308 2; 350 2; 354 2; 

Name: M000065_A149001-101-xxx_NA_442513,44_TRUE_MDN35_FAME_Malic acid (3TMS)
Synon: MST N: Malic acid (3TMS)
Synon: RI: 442513,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A149001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A149001-101-xxx_
Synon: MST SEL MASS: 233|245|335|307|217
Synon: METB: M000065_DL-_correct
Synon: METB N: 2-hydroxybutanedioic acid
Synon: METB N: Aepfelsaeure
Synon: METB N: apple acid
Synon: METB N: Butanedioic acid, 2-hydroxy-
Synon: METB N: H2mal
Synon: METB N: hydroxybutanedioic acid
Synon: METB N: hydroxysuccinic acid
Synon: METB N: malic acid
Synon: METB N: Malic acid
Synon: METB N: Succinic acid, 2-hydroxy-
Synon: METB CAS: 6915-15-7
Synon: METB KEGG: C00149
Synon: METB MAPMAN: malate
Synon: METB InChI: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
Synon: METB InChIKey: BJEPYKJPYRNKOW-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/607dbf7c-9714-402b-b03a-2cc96dc5ce02.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H30O5Si3
MW: 350,631
CAS#: 38166-11-9
Comment: consensus spectrum of 25 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 561
Num Peaks: 91
 70 25; 71 45; 72 185; 76 56; 77 60; 
 83 13; 84 81; 85 34; 86 8; 87 30; 
 89 20; 99 50; 101 528; 102 63; 103 78; 
 104 10; 105 29; 113 19; 115 73; 116 89; 
 117 344; 118 41; 119 70; 129 74; 130 10; 
 131 254; 132 47; 133 890; 134 120; 135 89; 
 136 11; 143 147; 144 24; 145 30; 150 45; 
 151 59; 157 12; 159 15; 161 14; 163 14; 
 171 197; 172 27; 173 33; 175 416; 176 71; 
 177 121; 178 19; 179 9; 185 15; 189 566; 
 190 452; 191 394; 192 85; 193 33; 203 53; 
 204 26; 205 27; 207 21; 217 221; 218 45; 
 219 27; 221 108; 222 25; 223 14; 231 10; 
 233 1000; 234 197; 235 89; 236 12; 245 642; 
 246 125; 247 78; 248 15; 260 23; 263 169; 
 264 48; 265 228; 266 56; 267 32; 291 12; 
 305 38; 306 68; 307 182; 308 71; 309 32; 
 319 68; 320 24; 321 12; 335 186; 336 53; 
 337 29; 

Name: M000469_A149002-101-xxx_NA_410391,25_TRUE_MDN35_FAME_Threitol (4TMS)
Synon: MST N: Threitol (4TMS)
Synon: RI: 410391,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A149002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A149002-101-xxx_
Synon: MST SEL MASS: 217|293|307|205|320
Synon: METB: M000469_DL-_correct
Synon: METB N: butane-1,2,3,4-tetrol
Synon: METB N: DL-Threitol
Synon: METB N: Threitol
Synon: METB CAS: 6968-16-7
Synon: METB KEGG: C00503
Synon: METB MAPMAN: threitol
Synon: METB InChI: InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2
Synon: METB InChIKey: UNXHWFMMPAWVPI-UHFFFAOYSA-N
Synon: METB CLASS: Polyol (Tetraol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/71824e69-4026-404b-aa82-8768573f6e34.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H42O4Si4
MW: 410,845
CAS#: 32381-52-5
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 562
Num Peaks: 92
 76 17; 85 86; 86 8; 87 21; 88 17; 
 89 85; 90 8; 97 13; 99 61; 100 3; 
 101 133; 103 755; 104 68; 105 41; 111 11; 
 112 41; 113 26; 114 3; 115 58; 116 173; 
 117 493; 118 56; 119 42; 120 4; 127 10; 
 129 130; 130 18; 131 105; 132 20; 133 218; 
 134 33; 135 21; 141 18; 142 4; 143 31; 
 144 5; 145 14; 146 4; 150 12; 151 6; 
 157 3; 159 18; 161 11; 163 17; 164 3; 
 165 15; 173 4; 174 4; 175 29; 176 6; 
 177 12; 178 3; 189 302; 190 54; 191 238; 
 192 40; 193 19; 203 33; 204 282; 205 496; 
 206 96; 207 51; 208 7; 209 9; 215 31; 
 216 7; 217 1000; 218 199; 219 91; 220 12; 
 221 56; 222 9; 223 5; 230 8; 231 44; 
 232 9; 233 5; 277 51; 278 17; 279 8; 
 291 8; 293 96; 294 24; 295 12; 305 29; 
 306 16; 307 223; 308 62; 309 31; 320 42; 
 321 12; 322 7; 

Name: M000000_A149003-101-xxx_NA_446556,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 446556,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A149003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A149003-101-xxx_
Synon: MST SEL MASS: 275|291|319|247|231
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a19dd67a-cbeb-4d12-8452-b01b324b3a11.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 563
Num Peaks: 138
 70 15; 71 71; 72 15; 76 112; 77 67; 
 79 48; 81 41; 82 26; 83 157; 84 8; 
 85 166; 86 18; 89 1000; 90 83; 91 87; 
 92 10; 93 11; 95 173; 96 25; 97 63; 
 98 14; 99 75; 103 26; 105 60; 107 11; 
 108 3; 110 5; 111 12; 113 363; 114 30; 
 119 12; 120 5; 123 20; 125 23; 127 98; 
 131 115; 132 15; 137 10; 139 3; 141 27; 
 143 652; 144 75; 145 154; 146 57; 154 7; 
 155 108; 156 15; 157 378; 158 52; 159 322; 
 160 37; 161 116; 162 33; 163 483; 164 72; 
 165 46; 166 10; 169 11; 170 25; 173 56; 
 174 18; 179 4; 180 8; 185 42; 186 11; 
 187 60; 191 422; 192 59; 193 41; 196 5; 
 197 4; 201 80; 207 592; 208 87; 209 64; 
 210 10; 212 3; 213 7; 215 19; 216 10; 
 217 16; 226 4; 229 98; 231 250; 232 45; 
 239 3; 244 3; 247 236; 248 49; 249 27; 
 250 7; 254 7; 258 4; 259 38; 261 33; 
 262 4; 270 4; 271 4; 275 492; 276 126; 
 277 48; 278 7; 291 119; 292 29; 293 10; 
 299 5; 301 3; 313 4; 319 63; 320 14; 
 321 3; 322 3; 333 4; 346 3; 354 3; 
 356 3; 371 3; 380 4; 388 3; 397 3; 
 407 4; 434 3; 439 4; 453 3; 466 4; 
 476 3; 479 4; 515 3; 521 3; 527 3; 
 533 3; 552 3; 562 4; 567 3; 579 3; 
 594 3; 596 7; 598 10; 

Name: M000265_A149004-101-xxx_NA_458933,88_PRED_MDN35_FAME_Homoserine lactone (2TMS)
Synon: MST N: Homoserine lactone (2TMS)
Synon: RI: 458933,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A149004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A149004-101-xxx_
Synon: MST SEL MASS: 202|230|186|172|114
Synon: METB: M000265_DL-_correct
Synon: METB N: (3S)-3-amino-4,5-dihydrofuran-2(3H)-one
Synon: METB N: 2(3H)-Furanone, 3-aminodihydro-
Synon: METB N: 2-Aminobutan-4-olide
Synon: METB N: 3-amino-4,5-dihydrofuran-2(3H)-one
Synon: METB N: alpha-amino-gamma-butyrolactone
Synon: METB N: Butyro-1,4-lactone, 2-amino-
Synon: METB N: D-homoserine lactone
Synon: METB N: homoserine lactone
Synon: METB N: Homoserine lactone
Synon: METB N: Hsl
Synon: METB N: HSLs
Synon: METB CAS: 1192-20-7
Synon: METB KEGG: C02926
Synon: METB MAPMAN: Homoserine lactone
Synon: METB InChI: InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2
Synon: METB InChIKey: QJPWUUJVYOJNMH-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino, lactone)
Synon: METB: M000265_L-_preferred
Synon: METB N: (3S)-3-amino-4,5-dihydrofuran-2(3H)-one
Synon: METB N: 2(3H)-Furanone, 3-aminodihydro-
Synon: METB N: 2-Aminobutan-4-olide
Synon: METB N: 3-amino-4,5-dihydrofuran-2(3H)-one
Synon: METB N: alpha-amino-gamma-butyrolactone
Synon: METB N: Butyro-1,4-lactone, 2-amino-
Synon: METB N: D-homoserine lactone
Synon: METB N: homoserine lactone
Synon: METB N: Homoserine lactone
Synon: METB N: Hsl
Synon: METB N: HSLs
Synon: METB KEGG: C02926
Synon: METB MAPMAN: Homoserine lactone
Synon: METB InChI: InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1
Synon: METB InChIKey: QJPWUUJVYOJNMH-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino, lactone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1ca59e97-4b64-420d-b275-30e9130ab586.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H23NO2Si2
MW: 245,466
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 564
Num Peaks: 25
 70 98; 79 106; 84 141; 85 77; 86 106; 
 98 112; 101 26; 112 199; 113 62; 114 234; 
 115 25; 116 19; 131 52; 170 19; 172 990; 
 173 171; 174 56; 186 443; 187 107; 202 1000; 
 203 189; 204 60; 230 389; 231 79; 232 19; 

Name: M000470_A149005-101-xxx_NA_345095_TRUE_MDN35_FAME_Butane, 1,2,4-trihydroxy- (3TMS)
Synon: MST N: Butane, 1,2,4-trihydroxy- (3TMS)
Synon: RI: 345095
Synon: RI MDN35 FAME: TRUE
Synon: MST: A149005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A149005-101-xxx_
Synon: MST SEL MASS: 219|232|103|189|129
Synon: METB: M000470_DL-_correct
Synon: METB N: ()-1,2,4-Butanetriol
Synon: METB N: (+/-)-1,2,4-Butanetriol
Synon: METB N: (+/-)-1,2,4-Butantriol
Synon: METB N: Butane, 1,2,4-trihydroxy-
Synon: METB CAS: 3068-00-6
Synon: METB InChI: InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2
Synon: METB InChIKey: ARXKVVRQIIOZGF-UHFFFAOYSA-N
Synon: METB CLASS: Polyol (Triol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6b34b859-e028-4110-9d34-3400f47c6428.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H34O3Si3
MW: 322,664
CAS#: 33581-75-8
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 565
Num Peaks: 110
 70 4; 71 17; 72 26; 80 0; 83 1; 
 84 1; 85 11; 86 2; 87 15; 88 9; 
 89 18; 90 2; 91 1; 95 1; 97 1; 
 98 1; 99 11; 100 1; 101 48; 102 8; 
 103 1000; 104 77; 105 49; 106 3; 108 0; 
 111 2; 113 5; 114 1; 115 34; 116 19; 
 117 47; 118 9; 119 18; 120 2; 121 1; 
 122 1; 127 4; 128 1; 129 173; 130 17; 
 131 58; 132 7; 133 162; 134 19; 135 10; 
 136 1; 137 0; 141 1; 142 18; 143 67; 
 144 8; 145 7; 146 2; 150 5; 151 3; 
 159 3; 161 2; 162 1; 163 5; 171 0; 
 172 0; 173 4; 174 1; 175 5; 176 1; 
 177 10; 178 2; 179 1; 181 0; 183 0; 
 185 0; 186 1; 187 1; 188 1; 189 142; 
 190 18; 191 19; 192 3; 193 1; 198 0; 
 199 0; 201 0; 202 0; 203 1; 204 2; 
 205 5; 206 1; 207 2; 209 0; 212 0; 
 217 26; 218 8; 219 246; 220 44; 221 18; 
 222 3; 226 0; 229 0; 231 1; 232 26; 
 233 5; 235 0; 240 0; 251 0; 252 0; 
 277 0; 292 0; 307 4; 308 1; 309 0; 

Name: M000115_A149006-101-xxx_NA_459497,38_PRED_MDN35_FAME_Anthranilic acid (1TMS)
Synon: MST N: Anthranilic acid (1TMS)
Synon: RI: 459497,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A149006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A149006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000115_no_correct
Synon: METB N: 2-Aminobenzoesaeure
Synon: METB N: 2-aminobenzoic acid
Synon: METB N: 2-carboxyaniline
Synon: METB N: anthranilic acid
Synon: METB N: Anthranilic acid
Synon: METB N: o-Aminobenzoesaeure
Synon: METB N: o-Aminobenzoic acid
Synon: METB N: o-carboxyaniline
Synon: METB N: Vitamin L1
Synon: METB KEGG: C00108
Synon: METB MAPMAN: 2-Aminobenzoate
Synon: METB InChI: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
Synon: METB InChIKey: RWZYAGGXGHYGMB-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b8a93f3e-bfe8-4e47-8211-974be0b7588d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H15NO2Si
MW: 209,317
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 566
Num Peaks: 38
 70 20; 71 88; 72 19; 76 29; 77 69; 
 79 19; 85 31; 87 5; 90 24; 91 104; 
 92 830; 93 46; 97 33; 101 22; 103 29; 
 104 5; 106 11; 116 35; 117 84; 118 7; 
 119 1000; 120 991; 121 85; 132 14; 133 50; 
 134 89; 150 464; 151 48; 152 36; 165 4; 
 176 241; 178 17; 194 858; 195 115; 196 39; 
 209 447; 210 61; 237 5; 

Name: M000875_A149007-101-xxx_NA_461068,5_PRED_MDN35_FAME_Malonamide (2TMS)
Synon: MST N: Malonamide (2TMS)
Synon: RI: 461068,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A149007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A149007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000875_NA_correct
Synon: METB N: Malonamide
Synon: METB InChI: InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)
Synon: METB InChIKey: WRIRWRKPLXCTFD-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ce7e50d6-2bcd-496e-95c2-fdb2a7cf3b80.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H22N2O2Si2
MW: 246,454
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 567
Num Peaks: 519
 70 199; 71 23; 72 318; 76 186; 77 103; 
 78 6; 79 8; 80 1; 81 0; 82 7; 
 83 3; 84 55; 85 20; 86 46; 87 18; 
 88 11; 89 18; 90 8; 91 16; 92 4; 
 93 5; 94 2; 95 3; 96 1; 97 7; 
 98 173; 99 43; 100 495; 101 54; 102 32; 
 103 12; 104 3; 105 4; 106 0; 107 1; 
 108 43; 109 4; 110 3; 111 5; 112 4; 
 113 16; 114 34; 115 117; 116 1000; 117 109; 
 118 45; 119 7; 120 3; 121 3; 122 3; 
 123 3; 124 0; 125 3; 126 1; 127 2; 
 128 10; 129 49; 130 25; 131 431; 132 60; 
 133 41; 134 4; 135 1; 136 0; 137 2; 
 138 3; 139 3; 140 8; 141 114; 142 47; 
 143 9; 144 3; 145 1; 146 14; 150 5; 
 151 2; 152 2; 153 1; 156 24; 157 9; 
 158 6; 159 3; 160 2; 161 1; 162 2; 
 163 1; 164 1; 165 1; 166 0; 167 0; 
 168 0; 169 1; 170 9; 171 4; 172 26; 
 173 7; 174 28; 175 5; 176 2; 177 1; 
 178 1; 179 1; 180 1; 181 2; 182 2; 
 183 1; 184 1; 185 2; 186 1; 187 2; 
 188 4; 189 2; 190 2; 191 1; 192 1; 
 193 2; 194 1; 195 5; 196 2; 197 3; 
 198 2; 199 1; 200 1; 201 2; 202 2; 
 203 3; 204 1; 205 1; 206 1; 207 0; 
 208 1; 209 2; 210 3; 211 2; 213 10; 
 214 5; 215 10; 216 3; 217 1; 218 0; 
 219 1; 220 0; 221 1; 222 1; 223 0; 
 224 2; 225 1; 226 1; 227 1; 228 3; 
 229 1; 230 2; 231 182; 232 41; 233 19; 
 234 5; 235 1; 236 1; 237 1; 238 1; 
 239 0; 240 1; 241 0; 242 1; 243 0; 
 244 1; 245 1; 246 12; 247 5; 248 3; 
 249 1; 250 2; 251 1; 252 1; 253 2; 
 254 0; 255 0; 256 1; 257 1; 258 1; 
 259 1; 260 1; 261 0; 262 1; 263 1; 
 264 1; 265 0; 266 1; 267 0; 268 1; 
 269 0; 270 0; 272 1; 273 1; 274 2; 
 275 1; 276 1; 277 1; 278 1; 279 0; 
 280 1; 281 1; 282 1; 283 1; 284 1; 
 285 0; 286 1; 287 0; 288 1; 289 1; 
 290 1; 291 1; 292 1; 293 2; 294 1; 
 295 1; 296 1; 297 1; 298 1; 299 0; 
 300 1; 301 0; 302 1; 303 1; 304 2; 
 305 1; 306 1; 307 1; 308 2; 309 1; 
 310 1; 311 0; 312 2; 313 1; 314 0; 
 315 1; 316 1; 317 2; 318 0; 319 2; 
 320 1; 321 1; 322 1; 323 1; 324 0; 
 325 1; 326 1; 327 1; 328 1; 329 1; 
 330 0; 331 1; 332 1; 333 1; 334 1; 
 335 1; 336 2; 337 0; 338 0; 339 0; 
 340 0; 341 1; 342 1; 343 1; 344 1; 
 345 0; 346 1; 347 1; 348 0; 349 1; 
 350 0; 351 1; 352 1; 353 1; 354 0; 
 355 1; 356 1; 357 1; 358 0; 359 1; 
 360 1; 361 1; 362 1; 363 1; 364 1; 
 365 1; 366 1; 367 1; 368 0; 369 2; 
 370 1; 371 1; 372 1; 373 1; 374 1; 
 375 1; 376 1; 377 0; 378 1; 379 1; 
 380 1; 381 1; 382 0; 383 2; 384 0; 
 385 2; 386 1; 387 1; 388 1; 389 1; 
 390 0; 391 0; 392 1; 393 1; 394 1; 
 395 1; 396 2; 397 1; 398 1; 399 1; 
 400 1; 401 1; 402 1; 403 0; 404 1; 
 405 1; 406 1; 407 1; 408 1; 409 0; 
 410 0; 411 1; 412 2; 413 0; 414 2; 
 415 1; 416 1; 417 1; 418 1; 419 1; 
 420 0; 421 1; 422 1; 423 1; 424 2; 
 425 1; 426 0; 427 1; 428 1; 429 1; 
 430 1; 431 1; 432 2; 433 1; 434 1; 
 435 1; 436 1; 437 1; 438 1; 439 1; 
 440 1; 441 1; 442 1; 443 1; 444 1; 
 445 0; 446 1; 447 1; 448 1; 449 1; 
 450 1; 451 1; 452 1; 453 1; 454 1; 
 455 1; 456 0; 457 1; 458 0; 459 1; 
 460 1; 461 0; 462 1; 463 0; 464 1; 
 465 1; 466 1; 467 1; 468 0; 469 1; 
 470 1; 471 1; 472 1; 473 1; 474 1; 
 475 1; 476 1; 477 1; 478 1; 479 1; 
 480 0; 481 0; 482 1; 483 1; 484 1; 
 485 0; 486 1; 487 1; 488 1; 489 1; 
 490 1; 491 2; 492 1; 493 1; 494 1; 
 495 2; 496 1; 497 1; 498 1; 499 0; 
 500 1; 501 1; 502 1; 503 1; 504 1; 
 505 2; 506 0; 507 1; 508 1; 509 0; 
 510 1; 511 1; 512 1; 513 2; 514 1; 
 515 1; 516 1; 517 1; 518 2; 519 1; 
 520 1; 521 1; 522 1; 523 1; 524 1; 
 525 0; 526 0; 527 1; 528 2; 529 0; 
 530 1; 531 1; 532 1; 533 1; 534 1; 
 535 1; 536 1; 537 1; 538 1; 539 2; 
 540 1; 541 1; 542 1; 543 1; 544 1; 
 546 1; 547 1; 548 1; 549 2; 550 1; 
 551 1; 552 2; 553 1; 554 1; 555 1; 
 556 1; 557 0; 558 1; 559 1; 560 2; 
 561 2; 562 1; 563 1; 564 1; 565 1; 
 566 1; 567 0; 568 1; 570 0; 571 0; 
 572 1; 573 1; 574 1; 575 1; 576 0; 
 577 1; 578 1; 579 1; 580 0; 581 1; 
 582 1; 583 0; 584 1; 585 1; 586 1; 
 587 1; 588 1; 589 1; 590 2; 591 1; 
 592 1; 593 1; 594 1; 595 0; 596 1; 
 597 1; 598 0; 599 2; 600 1; 

Name: M000918_A149009-101-xxx_NA_457624,94_TRUE_MDN35_FAME_Tartronic acid (4TMS)
Synon: MST N: Tartronic acid (4TMS)
Synon: RI: 457624,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A149009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A149009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000918_NA_correct
Synon: METB N: 2-Hydroxymalonic acid
Synon: METB N: 2-hydroxypropanedioic acid
Synon: METB N: 2-Tartronic acid
Synon: METB N: hydroxymalonic acid
Synon: METB N: hydroxypropanedioic acid
Synon: METB N: Tartronic acid
Synon: METB KEGG: C02287
Synon: METB InChI: InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)
Synon: METB InChIKey: ROBFUDYVXSDBQM-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/93e2bbaa-d02f-4427-8dad-1efa56793f56.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H36O5Si4
MW: 408,786
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 568
Num Peaks: 298
 70 61; 71 63; 72 305; 76 32; 77 20; 
 80 1; 81 7; 82 4; 83 94; 84 17; 
 85 45; 86 14; 87 71; 88 14; 89 24; 
 90 3; 91 5; 92 1; 95 3; 96 15; 
 97 9; 98 4; 99 47; 100 9; 101 234; 
 102 95; 103 120; 104 20; 105 52; 106 7; 
 107 5; 108 2; 109 1; 110 0; 111 4; 
 112 1; 113 37; 114 6; 115 103; 116 33; 
 117 149; 118 25; 119 78; 120 10; 121 6; 
 122 1; 123 1; 125 1; 126 1; 127 13; 
 128 6; 129 45; 130 20; 131 485; 132 92; 
 133 582; 134 83; 135 52; 136 6; 137 3; 
 138 2; 139 2; 140 1; 141 4; 142 2; 
 143 27; 144 5; 145 27; 146 19; 150 51; 
 151 20; 152 2; 153 2; 154 1; 155 9; 
 157 237; 158 41; 159 31; 160 6; 161 12; 
 162 4; 163 12; 164 3; 165 6; 166 2; 
 169 2; 170 1; 171 7; 172 2; 173 24; 
 174 6; 175 213; 176 42; 177 37; 178 8; 
 179 6; 180 2; 181 1; 182 1; 183 1; 
 184 1; 185 5; 186 2; 187 8; 188 5; 
 189 47; 190 675; 191 205; 192 80; 193 39; 
 194 8; 195 4; 196 1; 198 1; 199 2; 
 200 1; 201 13; 202 4; 203 17; 204 10; 
 205 74; 206 22; 207 629; 208 141; 209 84; 
 210 13; 211 4; 212 1; 213 1; 215 4; 
 216 1; 217 11; 218 3; 219 8; 220 3; 
 221 1000; 222 245; 223 142; 224 23; 225 7; 
 226 1; 227 1; 228 1; 229 6; 230 7; 
 231 989; 232 207; 233 97; 234 15; 235 5; 
 236 1; 237 0; 238 0; 239 1; 240 1; 
 241 0; 245 7; 246 1; 247 9; 248 2; 
 249 31; 250 9; 251 5; 252 2; 254 0; 
 255 0; 256 0; 260 0; 261 1; 262 1; 
 263 9; 264 9; 265 6; 266 3; 267 1; 
 268 0; 270 0; 271 0; 275 4; 276 2; 
 277 2; 278 1; 279 2; 280 1; 281 2; 
 282 1; 283 1; 284 0; 285 0; 286 1; 
 287 1; 288 1; 289 1; 290 2; 291 2; 
 292 6; 293 7; 294 4; 295 2; 296 1; 
 297 1; 298 1; 299 1; 300 1; 301 1; 
 302 2; 303 17; 304 8; 305 127; 306 37; 
 307 21; 308 5; 309 2; 310 1; 311 2; 
 312 1; 313 1; 314 1; 315 1; 316 2; 
 317 1; 318 1; 319 9; 320 12; 321 7; 
 322 3; 323 1; 324 1; 325 1; 326 1; 
 327 1; 328 1; 329 1; 330 1; 331 1; 
 332 1; 333 1; 334 1; 335 5; 336 2; 
 337 8; 338 5; 339 4; 340 2; 341 1; 
 342 1; 343 1; 344 1; 345 1; 346 1; 
 347 0; 348 0; 349 0; 351 0; 353 0; 
 357 0; 358 0; 363 0; 365 2; 366 1; 
 367 1; 369 0; 376 0; 377 1; 378 1; 
 380 0; 386 0; 388 0; 389 0; 391 3; 
 392 47; 393 868; 394 385; 395 221; 396 63; 
 397 19; 398 6; 399 2; 400 2; 401 2; 
 402 2; 403 2; 404 2; 405 1; 407 10; 
 408 97; 409 40; 410 22; 411 6; 412 2; 
 413 0; 414 0; 417 0; 418 0; 419 0; 
 420 0; 436 0; 455 0; 

Name: M000000_A149010-101-xxx_NA_458415,44_PRED_MDN35_FAME_NA_204_189_133_105_91
Synon: MST N: NA_204_189_133_105_91
Synon: RI: 458415,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A149010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A149010-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/722ed7d6-c04e-4930-abd5-4fab553a6eef.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 569
Num Peaks: 167
 70 22; 71 35; 72 24; 76 14; 77 532; 
 78 116; 79 717; 80 100; 81 830; 82 79; 
 83 49; 84 6; 85 3; 86 3; 87 20; 
 88 6; 89 21; 90 7; 91 1000; 92 153; 
 93 741; 94 149; 95 463; 96 57; 97 71; 
 98 7; 99 1; 100 1; 101 3; 102 13; 
 103 66; 104 29; 105 933; 106 152; 107 547; 
 108 228; 109 402; 110 38; 111 5; 112 1; 
 113 1; 114 2; 115 95; 116 34; 117 109; 
 118 32; 119 488; 120 110; 121 246; 122 115; 
 123 166; 124 18; 125 2; 126 3; 127 16; 
 128 44; 129 40; 130 19; 131 85; 132 21; 
 133 906; 134 147; 135 98; 136 22; 137 4; 
 138 1; 139 3; 140 1; 141 11; 142 7; 
 143 12; 144 7; 145 74; 146 22; 150 5; 
 151 2; 152 3; 153 3; 154 2; 155 2; 
 156 2; 157 3; 158 2; 159 11; 160 12; 
 161 238; 162 70; 163 12; 164 2; 165 3; 
 166 1; 167 1; 168 1; 169 1; 170 1; 
 171 1; 172 1; 173 5; 174 4; 175 39; 
 176 21; 177 2; 178 1; 179 1; 180 0; 
 181 1; 182 0; 184 0; 185 0; 186 0; 
 187 3; 188 2; 189 519; 190 91; 191 9; 
 192 1; 193 0; 194 0; 195 1; 196 1; 
 197 0; 198 1; 199 0; 200 1; 201 0; 
 202 2; 203 2; 204 219; 205 37; 206 4; 
 207 0; 208 0; 209 0; 216 0; 218 0; 
 219 0; 220 0; 222 0; 230 0; 231 0; 
 234 0; 256 0; 258 0; 264 0; 269 0; 
 285 0; 302 0; 317 0; 348 0; 375 0; 
 413 0; 438 0; 445 0; 448 0; 450 0; 
 479 0; 486 0; 501 0; 526 0; 527 0; 
 532 0; 550 0; 558 0; 579 0; 580 0; 
 592 0; 595 0; 

Name: M000000_A149011-101-xxx_NA_457703,44_PRED_MDN35_FAME_NA_204_189_119_93
Synon: MST N: NA_204_189_119_93
Synon: RI: 457703,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A149011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A149011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b44c2cab-9880-4cc3-9ef9-44c5b945109f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 570
Num Peaks: 52
 77 457; 78 88; 79 659; 80 29; 81 518; 
 91 715; 92 170; 93 806; 94 174; 95 92; 
 103 11; 104 12; 105 638; 106 123; 107 234; 
 108 42; 109 34; 115 41; 117 33; 119 1000; 
 120 92; 121 640; 122 54; 124 14; 129 9; 
 131 116; 132 12; 133 229; 134 36; 144 8; 
 145 12; 150 7; 151 18; 160 15; 161 105; 
 162 154; 173 5; 175 30; 176 7; 183 5; 
 189 304; 204 122; 208 12; 217 5; 271 4; 
 311 7; 413 11; 423 8; 450 13; 466 5; 
 519 3; 549 4; 

Name: M000000_A149012-101-xxx_NA_458447,34_PRED_MDN35_FAME_NA149012
Synon: MST N: NA149012
Synon: RI: 458447,34
Synon: RI MDN35 FAME: PRED
Synon: MST: A149012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A149012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7c517dd6-892e-433b-b9a5-acbef60c5723.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 571
Num Peaks: 279
 70 45; 71 1; 72 96; 76 68; 77 89; 
 78 102; 79 246; 80 209; 81 120; 82 23; 
 83 55; 84 82; 85 47; 86 29; 87 25; 
 88 25; 89 1000; 90 96; 91 79; 92 54; 
 93 44; 94 131; 95 51; 96 42; 97 67; 
 98 74; 99 49; 100 28; 101 30; 102 12; 
 103 675; 104 80; 105 68; 106 71; 107 113; 
 108 620; 109 209; 110 46; 111 182; 112 36; 
 113 58; 114 10; 115 26; 116 7; 118 2; 
 119 56; 120 14; 121 13; 122 118; 123 25; 
 124 66; 125 44; 126 25; 127 23; 128 11; 
 129 11; 130 7; 131 71; 132 20; 133 129; 
 134 24; 135 25; 136 108; 137 30; 138 46; 
 139 73; 140 19; 141 14; 142 72; 144 7; 
 146 6; 150 57; 151 66; 152 497; 153 84; 
 154 51; 155 27; 156 10; 158 7; 159 20; 
 160 1; 162 1; 163 15; 164 48; 165 60; 
 166 94; 167 78; 168 48; 169 32; 170 18; 
 171 7; 172 12; 173 17; 174 2; 175 0; 
 176 1; 177 5; 178 64; 179 39; 180 182; 
 181 38; 182 23; 183 8; 184 7; 185 2; 
 186 0; 187 1; 189 4; 190 3; 191 21; 
 192 8; 193 4; 194 0; 195 1; 196 94; 
 197 19; 198 657; 199 112; 200 34; 201 8; 
 202 1; 203 2; 204 3; 205 3; 206 0; 
 207 1; 209 0; 210 2; 211 30; 212 27; 
 213 8; 214 2; 218 0; 221 0; 222 1; 
 223 1; 224 8; 225 3; 226 3; 227 5; 
 228 2; 229 1; 235 1; 236 0; 237 0; 
 238 4; 239 2; 240 78; 241 80; 242 30; 
 243 21; 244 6; 245 3; 247 5; 248 1; 
 252 0; 253 1; 254 15; 255 7; 256 23; 
 257 9; 258 3; 260 2; 261 1; 268 2; 
 269 6; 270 104; 271 30; 272 12; 273 1; 
 275 0; 276 0; 278 0; 285 0; 286 54; 
 287 15; 288 7; 290 0; 293 0; 295 0; 
 296 0; 299 0; 300 1; 301 51; 302 18; 
 303 8; 304 1; 306 1; 309 0; 311 0; 
 312 0; 319 0; 329 1; 335 2; 336 0; 
 337 0; 342 0; 345 0; 346 1; 356 0; 
 359 1; 361 0; 363 1; 365 0; 366 0; 
 368 0; 370 0; 371 0; 372 0; 376 1; 
 378 0; 383 0; 384 1; 393 0; 394 0; 
 409 0; 412 0; 413 0; 417 0; 425 0; 
 426 0; 428 0; 431 0; 434 0; 439 0; 
 442 0; 450 0; 451 0; 453 0; 461 0; 
 464 0; 467 0; 468 0; 469 0; 471 1; 
 473 0; 481 0; 486 0; 487 0; 488 1; 
 489 0; 490 1; 493 0; 495 0; 497 0; 
 498 0; 499 0; 500 0; 502 1; 503 1; 
 504 1; 505 0; 508 0; 513 1; 520 0; 
 527 1; 531 0; 533 0; 534 0; 537 1; 
 542 0; 549 0; 550 1; 557 0; 560 0; 
 565 0; 566 1; 568 0; 569 0; 570 0; 
 573 0; 575 0; 580 0; 585 0; 586 0; 
 591 0; 593 0; 599 0; 600 0; 

Name: M000000_A149013-101-xxx_NA_453750,69_PRED_MDN35_FAME_4-Hydroxybenzaldehyde_2_1MeOX_1TMS
Synon: MST N: 4-Hydroxybenzaldehyde_2_1MeOX_1TMS
Synon: RI: 453750,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A149013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A149013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/90799bc5-35cc-4505-ac87-ff3c5932c5a4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 572
Num Peaks: 110
 70 12; 71 7; 76 57; 77 55; 78 15; 
 79 27; 80 9; 81 21; 82 15; 83 23; 
 84 7; 85 22; 86 4; 87 4; 89 154; 
 90 47; 91 161; 92 29; 93 24; 94 7; 
 95 27; 96 11; 97 7; 98 3; 99 8; 
 100 2; 101 2; 102 32; 103 19; 104 49; 
 105 30; 106 9; 107 20; 108 6; 109 14; 
 110 3; 111 3; 112 1; 114 2; 115 2; 
 116 22; 117 10; 118 7; 119 17; 120 43; 
 121 49; 122 11; 123 16; 124 2; 125 2; 
 128 1; 130 3; 131 5; 132 5; 133 12; 
 134 7; 135 200; 136 32; 137 17; 138 3; 
 139 1; 145 3; 146 17; 150 193; 151 61; 
 152 13; 153 3; 154 1; 156 1; 157 1; 
 158 2; 159 1; 160 23; 161 10; 162 18; 
 163 16; 164 8; 165 35; 166 20; 167 4; 
 168 1; 172 1; 174 5; 176 477; 177 446; 
 178 101; 179 26; 180 4; 181 18; 182 3; 
 183 1; 190 13; 191 32; 192 121; 193 39; 
 194 9; 195 2; 196 1; 206 1; 208 593; 
 209 110; 210 38; 211 4; 223 1000; 224 201; 
 225 65; 226 8; 227 1; 228 1; 253 1; 

Name: M000535_A150001-101-xxx_NA_462471,41_PRED_MDN35_FAME_Pentadecane, n-
Synon: MST N: Pentadecane, n-
Synon: RI: 462471,41
Synon: RI MDN35 FAME: PRED
Synon: MST: A150001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A150001-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|212
Synon: METB: M000535_n-_preferred
Synon: METB N: (TS2) n-pentadecane (C15)
Synon: METB N: CH3-[CH2]13-CH3
Synon: METB N: n-Pentadecane
Synon: METB N: Pentadecan
Synon: METB N: pentadecane
Synon: METB N: Pentadecane
Synon: METB N: Pentadecane, n-
Synon: METB N: Pentadekan
Synon: METB CAS: 629-62-9
Synon: METB KEGG: C08388
Synon: METB InChI: InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
Synon: METB InChIKey: YCOZIPAWZNQLMR-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/896d4b7e-bf33-4d54-82ce-7360d88e8dc8.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H32
MW: 212,415
CAS#: 629-62-9
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 574
Num Peaks: 52
 70 188; 71 1000; 72 54; 77 6; 78 1; 
 79 7; 80 2; 81 8; 82 32; 83 85; 
 84 98; 85 602; 86 39; 87 1; 91 1; 
 93 1; 94 1; 95 2; 96 13; 97 53; 
 98 67; 99 154; 100 12; 101 1; 103 1; 
 105 0; 109 0; 110 4; 111 20; 112 46; 
 113 71; 114 6; 124 1; 125 6; 126 33; 
 127 42; 128 4; 139 1; 140 22; 141 29; 
 142 3; 154 14; 155 20; 156 2; 168 6; 
 169 11; 170 1; 182 2; 183 5; 184 1; 
 212 25; 213 4; 

Name: M000054_A150002-101-xxx_NA_410125,56_TRUE_MDN35_FAME_Erythritol (4TMS)
Synon: MST N: Erythritol (4TMS)
Synon: RI: 410125,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A150002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A150002-101-xxx_
Synon: MST SEL MASS: 217|293|307|205|320
Synon: METB: M000054_meso-_preferred
Synon: METB N: (2R,3S)-butane-1,2,3,4-tetrol
Synon: METB N: Butane, 1,2,3,4-tetrakis[(trimethylsilyl)oxy]-
Synon: METB N: Erythrirol
Synon: METB N: Erythrit
Synon: METB N: Erythrite
Synon: METB N: erythritol
Synon: METB N: Erythritol
Synon: METB N: Erythrol
Synon: METB N: erythro-tetritol
Synon: METB N: mesoerythritol
Synon: METB N: meso-erythritol
Synon: METB N: meso-Erythritol
Synon: METB N: Phycite
Synon: METB N: Phycitol
Synon: METB CAS: 149-32-6
Synon: METB KEGG: C00503
Synon: METB MAPMAN: erythritol
Synon: METB InChI: InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+
Synon: METB InChIKey: UNXHWFMMPAWVPI-ZXZARUISSA-N
Synon: METB CLASS: Polyol (Tetraol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7665f44d-3ff4-4f17-96b8-46a29b908e05.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H42O4Si4
MW: 410,845
CAS#: 25258-02-0
Comment: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 575
Num Peaks: 84
 70 87; 76 25; 77 42; 87 29; 88 25; 
 89 119; 90 11; 91 7; 99 76; 101 186; 
 102 26; 103 895; 104 85; 105 47; 111 21; 
 113 50; 114 7; 115 79; 116 275; 117 683; 
 118 72; 119 55; 120 6; 127 23; 129 245; 
 130 36; 131 138; 132 22; 133 324; 134 44; 
 135 30; 141 27; 143 67; 144 8; 145 18; 
 150 18; 151 8; 157 11; 159 7; 161 10; 
 163 22; 175 30; 176 8; 177 16; 189 312; 
 190 61; 191 246; 192 42; 193 19; 203 25; 
 204 316; 205 538; 206 119; 207 59; 208 11; 
 215 24; 216 8; 217 1000; 218 206; 219 91; 
 220 14; 221 46; 222 12; 223 6; 230 7; 
 231 38; 232 9; 233 7; 248 8; 277 39; 
 278 13; 279 8; 291 10; 293 79; 294 24; 
 295 13; 305 22; 306 11; 307 127; 308 47; 
 309 23; 320 53; 321 18; 322 8; 

Name: M000000_A150003-101-xxx_NA_455209,78_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 455209,78
Synon: RI MDN35 FAME: PRED
Synon: MST: A150003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A150003-101-xxx_
Synon: MST SEL MASS: 128|188|230|202|158
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/24bcb1bf-e60d-462d-bb89-8abc741e7126.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 576
Num Peaks: 17
 72 16; 87 9; 100 58; 114 15; 115 17; 
 117 38; 128 1000; 129 130; 130 80; 131 18; 
 133 19; 158 12; 188 101; 189 14; 202 58; 
 203 13; 218 11; 

Name: M000271_A150004-101-xxx_NA_515482,47_TRUE_MDN35_FAME_Nicotinamide (1TMS)
Synon: MST N: Nicotinamide (1TMS)
Synon: RI: 515482,47
Synon: RI MDN35 FAME: TRUE
Synon: MST: A150004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A150004-101-xxx_
Synon: MST SEL MASS: 179|193|136|105|163
Synon: METB: M000271_no_correct
Synon: METB N: 3-pyridinecarboxamide
Synon: METB N: beta-pyridinecarboxamide
Synon: METB N: Niacinamide
Synon: METB N: Niacotinamide
Synon: METB N: Nicotinamid
Synon: METB N: nicotinamide
Synon: METB N: Nicotinamide
Synon: METB N: Nicotinic acid amide
Synon: METB N: Nicotinsaeureamid
Synon: METB N: Nikotinamid
Synon: METB N: Nikotinsaeureamid
Synon: METB N: pyridine-3-carboxamide
Synon: METB N: Pyridine-3-carboxylic acid amide
Synon: METB N: Vitamin- B3
Synon: METB N: Vitamin PP
Synon: METB CAS: 98-92-0
Synon: METB KEGG: C00153
Synon: METB MAPMAN: Nicotinamide
Synon: METB InChI: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
Synon: METB InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c34fedf3-e96c-4d20-8212-273f541e4662.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H14N2OSi
MW: 194,306
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 577
Num Peaks: 70
 70 65; 71 9; 72 73; 76 209; 77 211; 
 78 352; 79 64; 80 14; 81 6; 82 27; 
 83 13; 84 7; 85 6; 86 13; 87 2; 
 88 2; 89 7; 90 15; 91 3; 92 7; 
 93 14; 94 12; 95 4; 96 2; 100 41; 
 101 4; 102 4; 103 9; 104 122; 105 176; 
 106 41; 107 7; 108 6; 109 5; 110 4; 
 116 1; 118 2; 119 15; 120 12; 121 4; 
 122 9; 123 2; 131 2; 132 2; 134 5; 
 135 6; 136 395; 137 50; 138 15; 139 1; 
 150 8; 151 7; 152 2; 161 5; 163 14; 
 164 3; 165 7; 166 2; 175 9; 176 2; 
 177 2; 178 4; 179 1000; 180 142; 181 41; 
 182 4; 193 76; 194 40; 195 8; 196 2; 

Name: M000666_A150005-101-xxx_NA_500761,19_PRED_MDN35_FAME_Butyric acid, 2,4-diamino-, DL- (5TMS)
Synon: MST N: Butyric acid, 2,4-diamino-, DL- (5TMS)
Synon: RI: 500761,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A150005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A150005-101-xxx_
Synon: MST SEL MASS: 174|188|200|160|259
Synon: METB: M000666_L-_preferred
Synon: METB N: (2S)-2,4-diaminobutanoic acid
Synon: METB N: (S)-2,4-diaminobutanoic acid
Synon: METB N: 2,4-Diamino-butyric acid(GABA)
Synon: METB N: alpha,gamma-Diaminobutyrate
Synon: METB N: Butyric acid, 2,4-diamino-
Synon: METB N: L-2,4-Diaminobutanoate
Synon: METB N: L-2,4-diaminobutanoic acid
Synon: METB N: L-2,4-Diaminobutyrate
Synon: METB N: L-2,4-diaminobutyric acid
Synon: METB N: L-diaminobutyric acid
Synon: METB CAS: 1758-80-1
Synon: METB KEGG: C03283
Synon: METB InChI: InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
Synon: METB InChIKey: OGNSCSPNOLGXSM-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000666_DL-_rare
Synon: METB N: (2S)-2,4-diaminobutanoic acid
Synon: METB N: (S)-2,4-diaminobutanoic acid
Synon: METB N: 2,4-Diamino-butyric acid(GABA)
Synon: METB N: alpha,gamma-Diaminobutyrate
Synon: METB N: Butyric acid, 2,4-diamino-
Synon: METB N: L-2,4-Diaminobutanoate
Synon: METB N: L-2,4-diaminobutanoic acid
Synon: METB N: L-2,4-Diaminobutyrate
Synon: METB N: L-2,4-diaminobutyric acid
Synon: METB N: L-diaminobutyric acid
Synon: METB CAS: 305-62-4
Synon: METB KEGG: C03283
Synon: METB InChI: InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)
Synon: METB InChIKey: OGNSCSPNOLGXSM-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/eadcfacf-b4f9-4820-ae59-9bb352342d4e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H50N2O2Si5
MW: 479,040
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 578
Num Peaks: 100
 85 19; 86 635; 87 55; 88 31; 89 466; 
 90 31; 91 22; 98 17; 99 5; 100 794; 
 101 95; 102 170; 103 15; 104 5; 105 11; 
 106 4; 111 1; 112 41; 113 13; 114 65; 
 115 59; 116 112; 117 54; 118 23; 125 6; 
 126 5; 127 4; 128 199; 129 47; 130 235; 
 131 38; 132 43; 133 94; 134 10; 137 2; 
 139 4; 140 31; 144 38; 145 8; 146 231; 
 154 4; 155 28; 158 29; 159 5; 160 250; 
 161 184; 162 29; 163 22; 169 5; 170 10; 
 172 364; 173 58; 174 1000; 175 181; 176 82; 
 177 14; 185 6; 186 18; 187 15; 188 375; 
 189 66; 190 47; 191 11; 192 10; 199 3; 
 200 290; 201 68; 202 26; 203 3; 211 3; 
 215 4; 216 6; 218 6; 228 1; 229 49; 
 230 11; 232 45; 233 44; 234 7; 238 3; 
 244 50; 245 11; 246 7; 247 8; 249 2; 
 250 3; 252 1; 259 38; 260 7; 318 3; 
 333 1; 348 23; 349 5; 350 2; 370 1; 
 372 3; 394 3; 463 2; 478 3; 488 1; 

Name: M000940_A150006-101-xxx_NA_477652,44_TRUE_MDN35_FAME_Sorbitol, 1,4:3,6-dianhydro- (2TMS)
Synon: MST N: Sorbitol, 1,4:3,6-dianhydro- (2TMS)
Synon: RI: 477652,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A150006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A150006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000940_NA_correct
Synon: METB N: Sorbitol, 1,4:3,6-dianhydro-
Synon: METB InChI: InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1
Synon: METB InChIKey: KLDXJTOLSGUMSJ-JGWLITMVSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fbfc60d9-d74a-4004-979b-0960da17aa16.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H26O4Si2
MW: 290,504
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 579
Num Peaks: 208
 70 53; 71 39; 72 49; 76 81; 77 71; 
 78 3; 79 2; 80 1; 81 43; 82 12; 
 83 19; 84 11; 85 54; 86 13; 87 43; 
 88 12; 89 139; 90 13; 91 35; 92 3; 
 93 3; 94 8; 95 4; 96 1; 97 9; 
 98 8; 99 50; 100 10; 101 850; 102 86; 
 103 134; 104 12; 105 36; 106 3; 107 3; 
 108 3; 109 4; 110 4; 111 37; 112 6; 
 113 22; 114 6; 115 102; 116 590; 117 1000; 
 118 118; 119 58; 120 4; 121 2; 122 1; 
 123 1; 124 1; 125 6; 126 1; 127 22; 
 128 5; 129 290; 130 129; 131 85; 132 53; 
 133 121; 134 17; 135 14; 136 2; 137 1; 
 138 0; 139 4; 140 1; 141 11; 142 17; 
 143 305; 144 39; 145 21; 146 39; 150 4; 
 151 5; 152 1; 153 1; 154 1; 155 34; 
 156 11; 157 259; 158 58; 159 180; 160 23; 
 161 8; 162 1; 163 2; 164 0; 165 0; 
 166 0; 167 30; 168 4; 169 9; 170 9; 
 171 5; 172 2; 173 3; 174 4; 175 5; 
 176 1; 177 4; 178 1; 179 0; 180 0; 
 181 0; 182 0; 183 10; 184 2; 185 41; 
 186 6; 187 3; 188 0; 189 52; 190 10; 
 191 13; 192 2; 193 1; 194 0; 195 0; 
 196 0; 197 0; 198 0; 199 1; 200 11; 
 201 3; 202 1; 203 5; 204 157; 205 33; 
 206 15; 207 3; 208 1; 209 0; 210 0; 
 211 0; 212 0; 213 0; 214 0; 215 4; 
 216 1; 217 19; 218 10; 219 4; 220 1; 
 221 0; 222 0; 223 0; 224 0; 225 0; 
 226 0; 227 1; 228 0; 229 1; 230 2; 
 231 14; 232 3; 233 1; 234 0; 235 0; 
 236 0; 237 0; 238 0; 239 1; 240 0; 
 241 0; 242 0; 243 1; 244 1; 245 7; 
 246 22; 247 19; 248 5; 249 2; 250 0; 
 251 0; 253 0; 254 0; 255 0; 256 0; 
 257 7; 258 2; 259 1; 260 0; 261 0; 
 262 5; 263 2; 264 1; 265 0; 268 0; 
 269 0; 271 0; 272 0; 273 0; 274 0; 
 275 75; 276 17; 277 8; 278 1; 279 0; 
 280 0; 288 0; 289 0; 290 34; 291 8; 
 292 3; 293 1; 294 0; 

Name: M000938_A150007-101-xxx_NA_530259,5_TRUE_MDN35_FAME_Butanoic acid, 4-acetamido- (1TMS)
Synon: MST N: Butanoic acid, 4-acetamido- (1TMS)
Synon: RI: 530259,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A150007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A150007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000938_NA_correct
Synon: METB N: 4-(acetylamino)butyrate
Synon: METB N: 4-Acetamidobutanoate
Synon: METB N: 4-acetamidobutanoic acid
Synon: METB N: 4-acetamidobutyrate
Synon: METB N: Butanoic acid, 4-acetamido-
Synon: METB N: N4-Acetylaminobutanoate
Synon: METB KEGG: C02946
Synon: METB InChI: InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
Synon: METB InChIKey: UZTFMUBKZQVKLK-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ce58d9ab-0839-4001-8bad-8f96be2595ac.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H19NO3Si
MW: 217,338
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 580
Num Peaks: 126
 70 29; 71 11; 72 198; 76 145; 77 132; 
 78 9; 79 17; 80 4; 81 2; 82 22; 
 83 9; 84 433; 85 164; 86 1000; 87 92; 
 88 23; 89 18; 90 10; 91 13; 92 4; 
 93 3; 94 1; 95 1; 96 2; 97 5; 
 98 45; 99 163; 100 69; 101 34; 102 28; 
 103 10; 104 5; 105 1; 106 0; 107 0; 
 108 0; 109 0; 110 3; 111 3; 112 34; 
 113 4; 114 5; 115 18; 116 54; 117 326; 
 118 36; 119 14; 120 1; 121 0; 122 0; 
 123 0; 124 1; 125 1; 126 3; 127 108; 
 128 13; 129 76; 130 78; 131 93; 132 28; 
 133 6; 134 2; 135 0; 136 0; 137 0; 
 139 0; 140 11; 141 3; 142 503; 143 83; 
 144 90; 145 36; 146 9; 150 1; 151 1; 
 152 1; 153 1; 154 2; 155 1; 156 8; 
 157 6; 158 75; 159 17; 160 580; 161 81; 
 162 26; 163 2; 164 0; 166 0; 167 0; 
 168 0; 170 0; 172 2; 173 1; 174 176; 
 175 23; 176 8; 177 1; 178 0; 179 0; 
 180 0; 181 0; 182 0; 184 11; 185 2; 
 186 1; 187 0; 188 0; 189 0; 190 0; 
 191 0; 192 0; 199 1; 200 0; 201 0; 
 202 86; 203 12; 204 4; 205 0; 216 0; 
 217 15; 218 2; 219 1; 232 0; 246 0; 
 274 0; 

Name: M000941_A150008-101-xxx_NA_466618,97_PRED_MDN35_FAME_Hexenedioic acid, 3-trans- (2TMS)
Synon: MST N: Hexenedioic acid, 3-trans- (2TMS)
Synon: RI: 466618,97
Synon: RI MDN35 FAME: PRED
Synon: MST: A150008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A150008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000941_NA_correct
Synon: METB N: Hexenedioic acid, 3-trans-
Synon: METB KEGG: C03586
Synon: METB InChI: InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
Synon: METB InChIKey: YHGNXQAFNHCBTK-OWOJBTEDSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c7c49142-6d0b-4375-ab06-ddf2868685b4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H24O4Si2
MW: 288,488
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 581
Num Peaks: 212
 70 21; 71 24; 72 110; 76 99; 77 79; 
 78 8; 79 13; 80 15; 81 271; 82 1000; 
 83 79; 84 13; 85 27; 86 5; 87 20; 
 88 9; 89 19; 90 2; 91 2; 92 2; 
 93 9; 94 1; 95 26; 96 8; 97 165; 
 98 27; 99 26; 100 5; 101 24; 102 7; 
 103 19; 104 3; 105 9; 106 1; 107 2; 
 108 6; 109 27; 110 9; 111 148; 112 164; 
 113 46; 114 9; 115 18; 116 19; 117 103; 
 118 11; 119 15; 120 2; 121 2; 122 0; 
 123 1; 124 0; 125 2; 126 2; 127 5; 
 128 2; 129 31; 130 4; 131 34; 132 6; 
 133 113; 134 15; 135 10; 136 1; 137 1; 
 138 3; 139 26; 140 4; 141 5; 142 2; 
 143 4; 144 1; 145 3; 146 3; 150 20; 
 151 6; 152 1; 153 2; 154 9; 155 29; 
 156 43; 157 13; 158 3; 159 4; 160 1; 
 161 3; 162 1; 163 7; 164 1; 165 1; 
 166 0; 167 0; 168 0; 169 5; 170 12; 
 171 5; 172 1; 173 6; 174 2; 175 25; 
 176 5; 177 2; 178 1; 179 0; 180 0; 
 181 1; 182 1; 183 9; 184 2; 185 2; 
 186 1; 187 4; 188 1; 189 3; 190 28; 
 191 6; 192 3; 193 1; 194 0; 195 0; 
 196 0; 197 1; 198 16; 199 3; 200 1; 
 201 14; 202 5; 203 5; 204 3; 205 1; 
 206 0; 207 0; 208 0; 209 0; 210 0; 
 211 0; 212 0; 213 2; 214 1; 215 34; 
 216 18; 217 9; 218 2; 219 1; 220 0; 
 221 0; 222 0; 223 0; 224 0; 225 0; 
 226 0; 227 1; 228 1; 229 63; 230 16; 
 231 7; 232 2; 233 1; 234 0; 235 0; 
 236 0; 237 0; 238 0; 239 0; 240 0; 
 241 0; 242 0; 243 3; 244 102; 245 24; 
 246 10; 247 2; 248 1; 249 0; 250 0; 
 251 0; 252 0; 253 0; 254 0; 255 1; 
 256 0; 257 0; 258 0; 259 0; 260 0; 
 261 0; 262 0; 263 0; 264 0; 265 0; 
 271 0; 272 1; 273 197; 274 45; 275 19; 
 276 3; 277 1; 278 0; 279 0; 287 1; 
 288 10; 289 2; 290 1; 291 0; 292 0; 
 293 0; 308 0; 321 0; 406 0; 509 0; 
 532 0; 572 0; 

Name: M000000_A150012-101-xxx_NA_463709,09_PRED_MDN35_FAME_NA_204_161_105
Synon: MST N: NA_204_161_105
Synon: RI: 463709,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A150012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A150012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4b4ad0be-315f-4903-9e3a-08b8a913c00a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 582
Num Peaks: 282
 70 17; 72 2; 76 9; 77 456; 78 137; 
 79 579; 80 136; 81 714; 82 56; 83 21; 
 84 3; 85 0; 86 1; 87 2; 88 1; 
 89 16; 90 6; 91 993; 92 162; 93 391; 
 94 49; 95 93; 96 9; 97 7; 98 1; 
 100 2; 101 3; 102 10; 103 56; 104 32; 
 105 1000; 106 132; 107 129; 108 21; 110 6; 
 111 3; 115 65; 116 23; 117 112; 118 24; 
 119 545; 120 260; 121 50; 122 10; 123 26; 
 124 6; 125 1; 126 2; 127 9; 128 30; 
 129 30; 130 9; 131 48; 132 20; 133 265; 
 134 42; 135 8; 136 2; 137 2; 138 1; 
 139 2; 140 2; 141 5; 142 4; 143 7; 
 144 5; 145 25; 146 12; 150 2; 151 1; 
 152 2; 153 2; 154 1; 155 1; 156 1; 
 157 3; 158 2; 159 14; 160 32; 161 690; 
 162 126; 163 12; 164 2; 165 1; 166 3; 
 167 1; 168 1; 169 0; 172 1; 173 2; 
 174 1; 175 3; 176 2; 177 2; 178 1; 
 179 1; 182 1; 183 1; 184 1; 185 2; 
 186 1; 187 1; 188 1; 189 8; 191 0; 
 192 0; 198 1; 202 1; 204 67; 205 9; 
 206 2; 207 0; 209 0; 210 0; 211 1; 
 214 0; 215 0; 221 0; 222 1; 223 0; 
 224 0; 225 0; 228 0; 232 0; 234 0; 
 235 0; 236 0; 238 0; 245 0; 247 0; 
 249 1; 250 0; 251 0; 252 0; 257 0; 
 258 0; 260 1; 262 1; 263 0; 264 0; 
 270 0; 273 0; 277 0; 279 0; 284 0; 
 292 0; 295 1; 300 0; 306 1; 312 1; 
 315 0; 317 0; 324 0; 325 0; 327 0; 
 330 0; 333 0; 334 0; 335 0; 336 0; 
 338 0; 339 0; 341 0; 342 0; 345 0; 
 347 0; 348 0; 349 0; 354 0; 355 0; 
 359 0; 365 0; 367 0; 370 0; 371 0; 
 374 0; 377 0; 383 0; 389 0; 393 0; 
 395 0; 396 0; 399 0; 400 0; 402 0; 
 406 0; 407 0; 408 0; 409 0; 410 0; 
 414 0; 415 0; 416 0; 417 0; 420 0; 
 423 0; 424 0; 425 0; 426 0; 427 0; 
 429 1; 432 0; 433 0; 438 0; 440 0; 
 443 0; 444 1; 446 0; 449 1; 452 0; 
 454 0; 458 0; 459 1; 461 1; 462 0; 
 463 0; 465 0; 466 1; 468 0; 472 0; 
 476 0; 478 0; 479 0; 484 0; 488 0; 
 493 0; 494 0; 495 1; 496 0; 497 0; 
 498 0; 502 0; 503 0; 505 0; 508 0; 
 511 0; 512 0; 513 0; 514 0; 515 0; 
 516 1; 517 1; 522 1; 523 0; 524 0; 
 527 0; 529 0; 531 1; 533 0; 535 0; 
 536 0; 537 0; 538 0; 539 0; 545 0; 
 546 1; 547 1; 549 0; 551 0; 553 0; 
 554 0; 557 0; 562 0; 565 0; 568 0; 
 571 1; 572 0; 573 0; 576 0; 577 0; 
 579 0; 583 0; 585 0; 586 0; 587 0; 
 588 0; 592 0; 593 0; 594 0; 595 0; 
 597 1; 599 0; 

Name: M001216_A150013-101-xxx_NA_464855,31_PRED_MDN35_FAME_3-Hydroxyundecan-4-one (1MEOX) (1TMS)
Synon: MST N: 3-Hydroxyundecan-4-one (1MEOX) (1TMS)
Synon: RI: 464855,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A150013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A150013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001216_3S_preferred
Synon: METB N: 3-Hydroxyundecan-4-one
Synon: METB InChI: InChI=1S/C11H22O2/c1-3-5-6-7-8-9-11(13)10(12)4-2/h10,12H,3-9H2,1-2H3/t10-/m0/s1
Synon: METB InChIKey: QCXZLPPMMJTYLV-JTQLQIEISA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d3073d9e-501f-436d-882b-726ee0f5f8b7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H33NO2Si
MW: 287,514
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 583
Num Peaks: 425
 70 100; 71 59; 72 97; 76 52; 77 45; 
 78 8; 79 54; 80 62; 81 90; 82 263; 
 83 270; 84 46; 85 106; 87 69; 88 19; 
 89 674; 90 66; 91 59; 92 11; 93 23; 
 94 55; 95 32; 96 94; 97 58; 98 60; 
 99 89; 100 67; 101 198; 102 43; 103 53; 
 104 14; 105 339; 106 38; 107 30; 108 27; 
 109 64; 110 30; 111 14; 112 47; 113 219; 
 114 50; 115 196; 116 48; 117 51; 118 29; 
 119 11; 120 7; 121 4; 122 11; 123 2; 
 124 21; 125 5; 126 123; 127 13; 128 59; 
 129 84; 130 48; 131 1000; 132 126; 133 88; 
 134 10; 135 2; 136 11; 137 2; 138 9; 
 139 3; 140 14; 141 14; 142 43; 143 18; 
 144 26; 145 12; 146 16; 150 6; 151 4; 
 152 3; 153 1; 154 20; 155 15; 156 285; 
 157 37; 158 19; 159 14; 160 3; 161 5; 
 162 1; 164 0; 165 2; 166 29; 167 4; 
 168 20; 169 10; 170 19; 171 17; 172 28; 
 173 8; 174 5; 175 69; 176 13; 177 4; 
 178 2; 179 0; 181 1; 182 17; 183 3; 
 184 20; 185 4; 186 4; 187 3; 188 46; 
 189 9; 190 3; 191 1; 192 1; 193 0; 
 194 3; 196 3; 197 5; 198 86; 199 24; 
 200 74; 201 16; 202 7; 203 17; 204 4; 
 205 0; 206 1; 207 0; 209 1; 210 1; 
 212 7; 213 2; 214 5; 215 2; 216 3; 
 217 1; 218 1; 219 0; 220 0; 221 0; 
 224 0; 226 9; 227 7; 228 61; 229 18; 
 230 36; 231 8; 232 2; 233 0; 236 1; 
 240 11; 241 2; 242 2; 243 0; 245 0; 
 246 2; 247 1; 248 1; 250 1; 252 1; 
 254 1; 256 173; 257 39; 258 391; 259 111; 
 260 31; 261 6; 262 1; 263 1; 264 1; 
 265 1; 266 1; 268 0; 271 0; 272 126; 
 273 27; 274 8; 275 2; 276 1; 277 1; 
 278 1; 279 1; 280 0; 287 0; 288 1; 
 289 1; 290 1; 291 1; 292 0; 293 1; 
 294 1; 296 0; 302 1; 305 1; 306 1; 
 307 3; 308 1; 309 0; 310 0; 311 1; 
 315 0; 316 0; 318 1; 319 1; 320 0; 
 321 0; 322 0; 324 0; 327 0; 329 0; 
 331 1; 332 0; 334 0; 335 0; 336 1; 
 337 1; 338 1; 339 1; 340 1; 341 0; 
 342 0; 343 0; 346 0; 347 1; 348 0; 
 349 0; 351 1; 352 0; 355 0; 356 0; 
 359 0; 361 1; 362 0; 363 0; 364 1; 
 365 1; 366 0; 367 0; 368 1; 369 1; 
 371 2; 373 0; 375 1; 376 1; 377 0; 
 378 0; 380 1; 381 1; 382 2; 383 0; 
 384 1; 385 0; 386 1; 387 1; 388 1; 
 390 0; 391 1; 392 0; 394 1; 395 0; 
 397 0; 400 0; 401 0; 403 1; 404 0; 
 405 0; 406 1; 410 1; 411 0; 412 0; 
 413 1; 414 1; 415 1; 416 0; 417 1; 
 418 1; 419 0; 420 0; 421 1; 422 0; 
 423 1; 424 1; 425 0; 427 1; 428 1; 
 429 0; 430 1; 431 0; 432 0; 433 0; 
 434 0; 437 0; 438 0; 439 0; 440 1; 
 442 0; 443 1; 444 0; 445 1; 446 1; 
 447 1; 449 1; 450 0; 451 1; 453 1; 
 454 0; 455 1; 456 2; 457 0; 458 1; 
 459 0; 460 0; 461 1; 462 0; 463 0; 
 464 0; 465 1; 466 0; 468 1; 469 1; 
 470 2; 471 1; 472 0; 473 0; 474 0; 
 476 1; 479 1; 480 1; 482 0; 484 0; 
 485 1; 486 0; 487 0; 489 2; 490 1; 
 491 0; 492 1; 495 0; 496 1; 497 1; 
 499 1; 500 1; 501 1; 502 1; 503 1; 
 504 0; 505 1; 506 1; 507 1; 508 0; 
 510 1; 511 1; 512 1; 513 0; 514 0; 
 515 0; 516 1; 517 1; 519 2; 520 2; 
 521 0; 522 0; 523 1; 524 1; 525 1; 
 526 1; 527 1; 529 1; 531 1; 532 0; 
 533 1; 535 2; 537 0; 538 1; 539 1; 
 540 1; 541 0; 542 0; 543 1; 544 0; 
 546 0; 547 0; 549 0; 550 0; 552 0; 
 553 0; 554 1; 555 1; 557 1; 558 0; 
 559 0; 561 0; 562 2; 563 1; 564 1; 
 565 1; 567 1; 568 1; 569 1; 570 0; 
 571 0; 573 1; 574 0; 575 0; 576 1; 
 577 0; 580 1; 581 0; 582 2; 583 0; 
 586 1; 587 1; 588 1; 589 0; 590 0; 
 591 1; 592 1; 593 1; 594 0; 595 1; 
 596 1; 597 1; 598 1; 599 0; 600 1; 

Name: M000000_A150014-101-xxx_NA_459044,12_PRED_MDN35_FAME_4-Hydroxybenzaldehyde_1_1MeOX_1TMS
Synon: MST N: 4-Hydroxybenzaldehyde_1_1MeOX_1TMS
Synon: RI: 459044,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A150014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A150014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/95b303a1-5273-4fdd-89ca-50631e3ad5ad.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 584
Num Peaks: 108
 70 13; 71 7; 76 60; 77 48; 78 13; 
 79 22; 80 8; 81 23; 82 14; 83 21; 
 84 7; 85 20; 86 4; 87 4; 89 162; 
 90 43; 91 155; 92 28; 93 22; 94 7; 
 95 25; 96 11; 97 5; 98 3; 99 8; 
 100 2; 101 1; 102 39; 103 18; 104 50; 
 105 28; 106 8; 107 23; 108 6; 109 15; 
 110 3; 111 3; 112 1; 114 2; 115 2; 
 116 27; 117 10; 118 7; 119 18; 120 46; 
 121 46; 122 10; 123 13; 124 2; 125 1; 
 128 1; 130 3; 131 4; 132 4; 133 13; 
 134 8; 135 198; 136 30; 137 17; 138 2; 
 139 1; 145 3; 146 20; 150 185; 151 55; 
 152 12; 153 3; 156 1; 158 2; 159 1; 
 160 27; 161 11; 162 19; 163 16; 164 7; 
 165 36; 166 18; 167 5; 168 1; 172 1; 
 174 7; 175 1; 176 607; 177 445; 178 99; 
 179 22; 180 3; 181 20; 182 3; 183 1; 
 190 10; 191 33; 192 128; 193 34; 194 9; 
 195 2; 196 1; 206 1; 208 553; 209 93; 
 210 29; 211 3; 221 1; 223 1000; 224 179; 
 225 53; 226 6; 227 1; 

Name: M000023_A151001-101-xxx_NA_491357,06_PRED_MDN35_FAME_Serine, N-acetyl- (2TMS)
Synon: MST N: Serine, N-acetyl- (2TMS)
Synon: RI: 491357,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A151001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151001-101-xxx_
Synon: MST SEL MASS: 132|186|261|116|174
Synon: METB: M000023_DL-_correct
Synon: METB N: N-Acetyl-DL-Serine
Synon: METB N: N-acetyl-serine
Synon: METB N: Serine, N-acetyl-
Synon: METB CAS: 97-14-3
Synon: METB MAPMAN: N-Acetyl-serine
Synon: METB InChI: InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)
Synon: METB InChIKey: JJIHLJJYMXLCOY-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino, N-acyl-)
Synon: METB: M000023_L-_preferred
Synon: METB N: N-Acetyl-DL-Serine
Synon: METB N: N-acetyl-serine
Synon: METB N: Serine, N-acetyl-
Synon: METB MAPMAN: N-Acetyl-serine
Synon: METB InChI: InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1
Synon: METB InChIKey: JJIHLJJYMXLCOY-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino, N-acyl-)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/af37fa48-7650-4b9b-ae50-82c057c14d56.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H25NO4Si2
MW: 291,492
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 589
Num Peaks: 103
 72 83; 76 88; 77 114; 78 10; 80 3; 
 82 10; 84 234; 85 60; 86 48; 87 53; 
 88 103; 89 56; 90 9; 91 12; 94 3; 
 95 3; 98 20; 99 105; 100 325; 101 213; 
 102 82; 103 687; 104 67; 105 35; 106 3; 
 111 14; 112 64; 113 12; 114 39; 115 54; 
 116 1000; 117 178; 118 67; 119 27; 120 4; 
 128 25; 129 45; 130 80; 131 84; 132 407; 
 133 186; 134 40; 135 19; 136 3; 140 7; 
 142 67; 143 106; 144 376; 145 73; 146 62; 
 150 8; 151 4; 156 91; 157 39; 158 277; 
 159 57; 160 20; 161 4; 162 3; 163 6; 
 171 254; 172 40; 173 27; 174 363; 175 49; 
 176 15; 177 7; 184 54; 185 10; 186 583; 
 187 78; 188 29; 189 9; 190 6; 191 3; 
 200 4; 201 99; 202 16; 203 9; 204 14; 
 205 3; 206 5; 207 4; 216 3; 217 101; 
 218 42; 219 14; 220 4; 230 4; 231 4; 
 232 6; 234 3; 248 17; 249 5; 258 13; 
 259 4; 261 360; 262 85; 263 37; 264 5; 
 276 85; 277 17; 278 7; 

Name: M000013_A151002-101-xxx_NA_494442,75_TRUE_MDN35_FAME_Asparagine [-H2O] (2TMS)
Synon: MST N: Asparagine [-H2O] (2TMS)
Synon: RI: 494442,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A151002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151002-101-xxx_
Synon: MST SEL MASS: 243|128|115|100|201
Synon: METB: M000013_L-_preferred
Synon: METB N: (2S)-2,4-diamino-4-oxobutanoic acid
Synon: METB N: (2S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-Aminosuccinic acid 4-amide
Synon: METB N: 2-Aminosuccinamic acid
Synon: METB N: alpha-aminosuccinamic acid
Synon: METB N: Asn
Synon: METB N: Asparagine
Synon: METB N: ASPARAGINE
Synon: METB N: Butanoic acid, 2,4-diamino-4-oxo-
Synon: METB N: L-2-aminosuccinamic acid
Synon: METB N: L-Asparagin
Synon: METB N: L-asparagine
Synon: METB N: L-Asparagine
Synon: METB N: L-Asparagine anhydrous
Synon: METB N: L-Aspartic acid 4-amide|(S)-2-Aminosuccinic acid 4-amide
Synon: METB N: L-aspartic acid beta-amide
Synon: METB N: N
Synon: METB N: Succinamic acid, 2-amino-
Synon: METB CAS: 70-47-3
Synon: METB KEGG: C00152
Synon: METB MAPMAN: asparagine
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
Synon: METB InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d32d29bf-7b89-4c5a-bd24-beca81df81ce.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H22N2O2Si2
MW: 258,465
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 590
Num Peaks: 20
 72 143; 86 49; 100 1000; 101 101; 102 52; 
 115 833; 116 221; 117 46; 128 506; 129 63; 
 131 71; 142 42; 144 12; 158 64; 171 21; 
 201 49; 202 9; 243 339; 244 70; 245 29; 

Name: M000000_A151003-101-xxx_NA_465285,47_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 465285,47
Synon: RI MDN35 FAME: PRED
Synon: MST: A151003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151003-101-xxx_
Synon: MST SEL MASS: 188|156|230|274|84
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5770266c-0b5f-4eed-b00f-a5deb173a920.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 591
Num Peaks: 55
 72 39; 76 29; 82 13; 84 670; 86 17; 
 87 8; 89 145; 91 20; 98 90; 99 23; 
 100 78; 102 19; 105 25; 114 27; 116 14; 
 119 13; 128 75; 129 36; 130 22; 131 23; 
 133 52; 134 27; 140 39; 141 13; 142 12; 
 150 8; 156 96; 157 19; 158 33; 159 13; 
 163 10; 172 25; 184 7; 188 1000; 189 141; 
 190 47; 200 16; 201 8; 205 8; 216 14; 
 217 38; 218 27; 220 9; 230 32; 232 28; 
 244 6; 246 17; 258 25; 259 9; 262 14; 
 263 11; 274 38; 275 10; 291 11; 305 19; 

Name: M000000_A151004-101-xxx_NA_459318,03_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 459318,03
Synon: RI MDN35 FAME: PRED
Synon: MST: A151004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151004-101-xxx_
Synon: MST SEL MASS: 217|232|85|101|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/26e01a62-7ce8-4f66-8562-7e2ce19a8d4c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 592
Num Peaks: 254
 70 114; 71 849; 72 59; 76 42; 77 28; 
 78 34; 79 190; 80 18; 82 37; 83 34; 
 85 449; 86 172; 87 36; 89 13; 90 10; 
 95 18; 96 26; 97 59; 98 33; 100 68; 
 101 163; 102 26; 103 23; 105 11; 110 24; 
 112 11; 113 37; 115 18; 116 16; 117 70; 
 118 24; 119 21; 121 13; 123 15; 124 13; 
 126 31; 127 57; 128 8; 129 99; 131 36; 
 132 8; 133 159; 134 28; 137 13; 138 10; 
 141 21; 143 31; 144 31; 145 13; 151 7; 
 160 8; 163 15; 164 8; 165 7; 166 8; 
 168 8; 169 28; 171 11; 173 8; 177 24; 
 178 11; 182 11; 183 16; 184 39; 185 8; 
 188 50; 189 11; 190 11; 191 13; 196 13; 
 197 10; 198 18; 200 8; 202 20; 205 37; 
 206 10; 207 16; 212 20; 213 29; 214 20; 
 215 36; 216 20; 217 1000; 218 233; 219 96; 
 220 16; 221 24; 226 7; 227 11; 229 13; 
 230 13; 232 176; 233 68; 234 20; 235 10; 
 238 10; 243 18; 244 11; 248 15; 251 7; 
 253 8; 254 10; 256 13; 260 11; 261 13; 
 262 7; 263 10; 264 7; 265 8; 266 11; 
 268 8; 271 13; 272 8; 273 18; 274 13; 
 276 7; 279 10; 287 8; 290 10; 291 11; 
 292 16; 294 8; 295 7; 298 15; 301 11; 
 303 11; 304 11; 305 15; 306 10; 307 8; 
 310 8; 318 15; 323 13; 325 7; 326 8; 
 330 10; 331 10; 333 8; 337 7; 341 13; 
 342 10; 343 7; 344 10; 347 8; 348 54; 
 349 15; 350 11; 351 7; 352 11; 353 10; 
 355 7; 364 7; 366 15; 371 7; 372 7; 
 373 8; 376 13; 377 11; 379 8; 382 11; 
 388 7; 391 7; 392 11; 393 8; 394 8; 
 395 7; 396 11; 397 10; 398 13; 405 7; 
 406 10; 410 10; 411 11; 412 10; 413 7; 
 414 13; 415 11; 416 11; 417 15; 418 15; 
 419 13; 420 11; 422 11; 424 21; 425 15; 
 426 13; 427 10; 428 8; 429 11; 430 13; 
 431 10; 432 15; 435 13; 436 11; 437 11; 
 438 13; 439 7; 440 8; 442 15; 443 13; 
 444 13; 445 8; 446 7; 447 15; 448 8; 
 456 7; 457 8; 459 7; 460 8; 462 8; 
 463 7; 467 15; 470 7; 471 8; 474 11; 
 476 13; 478 8; 479 7; 484 11; 485 7; 
 489 8; 496 10; 497 8; 498 7; 499 8; 
 503 7; 504 11; 510 8; 511 8; 512 10; 
 514 7; 516 7; 518 8; 519 8; 520 10; 
 522 7; 523 10; 526 7; 527 10; 529 13; 
 531 7; 532 8; 533 7; 534 8; 535 11; 
 536 10; 537 10; 540 7; 550 10; 551 10; 
 558 10; 559 7; 562 7; 564 7; 

Name: M000186_A151005-101-xxx_NA_469088,72_PRED_MDN35_FAME_Putrescine (3TMS)
Synon: MST N: Putrescine (3TMS)
Synon: RI: 469088,72
Synon: RI MDN35 FAME: PRED
Synon: MST: A151005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151005-101-xxx_
Synon: MST SEL MASS: 174|142|289|304|115
Synon: METB: M000186_no_preferred
Synon: METB N: 1,4-Butanediamine
Synon: METB N: 1,4-butylenediamine
Synon: METB N: 1,4-DIAMINOBUTANE
Synon: METB N: 1,4-tetramethylenediamine
Synon: METB N: Butane, 1,4-diamino-
Synon: METB N: butane-1,4-diamine
Synon: METB N: butylenediamine
Synon: METB N: H2N(CH2)4NH2
Synon: METB N: Putrescin
Synon: METB N: putrescina
Synon: METB N: putrescine
Synon: METB N: Putrescine
Synon: METB N: Putreszin
Synon: METB N: Tetramethylendiamin
Synon: METB N: Tetramethylenediamine
Synon: METB CAS: 110-60-1
Synon: METB KEGG: C00134
Synon: METB MAPMAN: putrescine
Synon: METB InChI: InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
Synon: METB InChIKey: KIDHWZJUCRJVML-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Poly)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e1cef1f9-bfe0-49a0-88b2-13584f9ebf00.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H36N2Si3
MW: 304,695
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 593
Num Peaks: 51
 70 202; 71 240; 84 16; 85 132; 86 325; 
 87 67; 88 24; 89 31; 98 30; 99 79; 
 101 115; 102 210; 103 34; 104 11; 112 34; 
 113 27; 114 36; 115 207; 116 109; 117 136; 
 118 26; 126 26; 127 19; 128 67; 129 65; 
 130 101; 131 59; 132 67; 133 29; 137 12; 
 141 21; 142 409; 143 88; 144 25; 146 135; 
 158 9; 161 14; 162 27; 172 50; 174 1000; 
 175 197; 176 89; 177 12; 189 13; 200 16; 
 201 10; 231 8; 289 36; 290 13; 291 8; 
 304 20; 

Name: M000471_A151006-101-xxx_NA_471703,12_TRUE_MDN35_FAME_Adipic acid (2TMS)
Synon: MST N: Adipic acid (2TMS)
Synon: RI: 471703,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A151006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151006-101-xxx_
Synon: MST SEL MASS: 275|111|141|172|159
Synon: METB: M000471_n-_preferred
Synon: METB N: 1,4-butanedicarboxylic acid
Synon: METB N: 1,6-hexanedioic acid
Synon: METB N: Adipate
Synon: METB N: adipic acid
Synon: METB N: Adipic acid
Synon: METB N: adipinic acid
Synon: METB N: Adipinsaeure
Synon: METB N: ADI-PURE high purity adipic acid
Synon: METB N: hexanedioic acid
Synon: METB N: Hexanedioic acid
Synon: METB CAS: 124-04-9
Synon: METB KEGG: C06104
Synon: METB InChI: InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
Synon: METB InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Dicarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/51faf0b4-e944-4c53-8811-03994db6257e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H26O4Si2
MW: 290,504
CAS#: 18105-31-2
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 594
Num Peaks: 90
 71 26; 76 97; 77 85; 78 18; 81 20; 
 83 319; 85 22; 86 43; 87 13; 88 8; 
 89 19; 90 2; 91 10; 93 11; 97 10; 
 99 66; 100 7; 101 26; 102 10; 103 93; 
 105 7; 109 3; 111 1000; 112 63; 113 18; 
 115 25; 116 55; 117 206; 118 18; 119 14; 
 123 5; 125 3; 127 7; 129 202; 130 49; 
 131 50; 133 103; 134 14; 135 6; 139 9; 
 141 383; 142 51; 143 60; 145 12; 150 15; 
 151 8; 155 10; 156 10; 157 51; 158 20; 
 159 156; 160 16; 161 6; 162 1; 163 2; 
 172 239; 173 38; 174 17; 175 7; 183 8; 
 185 178; 186 23; 187 9; 189 39; 190 2; 
 191 29; 200 22; 201 15; 202 5; 203 8; 
 204 94; 205 93; 206 17; 215 16; 217 184; 
 218 43; 219 17; 220 2; 229 6; 231 22; 
 232 3; 233 5; 245 6; 247 14; 248 3; 
 275 144; 276 31; 277 18; 278 5; 293 22; 

Name: M000000_A151008-101-xxx_NA_461254,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 461254,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A151008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151008-101-xxx_
Synon: MST SEL MASS: 306|102|128|216|144
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/63582f1d-85df-45db-b348-7bf55ea24c3e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 595
Num Peaks: 21
 102 813; 103 242; 104 54; 129 60; 132 57; 
 134 29; 144 120; 158 32; 172 24; 176 44; 
 177 21; 184 44; 203 38; 216 109; 234 20; 
 245 47; 304 13; 306 1000; 307 263; 308 133; 
 309 31; 

Name: M000037_A151009-101-xxx_NA_467075,47_PRED_MDN35_FAME_Pyroglutamic acid (1TMS)
Synon: MST N: Pyroglutamic acid (1TMS)
Synon: RI: 467075,47
Synon: RI MDN35 FAME: PRED
Synon: MST: A151009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151009-101-xxx_
Synon: MST SEL MASS: 186|158|140|84|130
Synon: METB: M000037_DL-_correct
Synon: METB N: (S)-(&#8722;)-2-Pyrrolidone-5-carboxylic acid
Synon: METB N: 2-pyrrolidone-5-carboxylic acid
Synon: METB N: 5-oxoproline
Synon: METB N: 5-oxopyrrolidine-2-carboxylic acid
Synon: METB N: 5-Pyrrolidone-2-carboxylic acid
Synon: METB N: DL-Pyroglutamic acid
Synon: METB N: Glp
Synon: METB N: L-Pyroglutamic acid
Synon: METB N: Pyroglutamate
Synon: METB N: Pyroglutamic acid
Synon: METB N: Pyroglutamic acid| Glutamine| Glutamic acid
Synon: METB CAS: 149-87-1
Synon: METB KEGG: C01879
Synon: METB MAPMAN: pyroglutamate
Synon: METB InChI: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
Synon: METB InChIKey: ODHCTXKNWHHXJC-UHFFFAOYSA-N
Synon: METB CLASS: Lactam
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b5d15b10-4799-4d9e-9d97-dc7664b1a084.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H15NO3Si
MW: 201,295
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 596
Num Peaks: 56
 70 4; 71 7; 72 9; 76 20; 77 13; 
 78 1; 79 3; 81 1; 83 32; 84 1000; 
 85 55; 86 10; 88 1; 89 2; 90 1; 
 93 2; 94 1; 96 1; 98 4; 100 12; 
 101 3; 102 2; 103 27; 104 3; 105 1; 
 112 4; 114 7; 115 4; 116 29; 117 8; 
 118 2; 124 2; 125 1; 128 3; 129 8; 
 130 19; 131 5; 132 2; 139 1; 140 32; 
 141 6; 142 10; 143 1; 146 1; 156 25; 
 157 87; 158 97; 159 14; 160 4; 169 1; 
 186 54; 187 8; 188 2; 197 1; 201 2; 
 308 1; 

Name: M000000_A151011-101-xxx_NA_474472,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 474472,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A151011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151011-101-xxx_
Synon: MST SEL MASS: 237|283|222|146|130
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a9370119-24fc-431a-b8a3-288b864aa4a6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 597
Num Peaks: 41
 71 372; 85 201; 89 151; 99 126; 100 251; 
 102 251; 103 271; 111 126; 112 151; 115 176; 
 116 422; 117 151; 130 548; 132 176; 136 101; 
 142 126; 144 101; 146 347; 150 101; 153 126; 
 164 101; 171 126; 174 271; 186 176; 200 226; 
 201 101; 217 347; 222 397; 223 101; 236 151; 
 237 1000; 238 271; 239 75; 243 101; 252 126; 
 261 126; 268 126; 283 497; 284 126; 306 251; 
 307 75; 

Name: M000602_A151013-101-xxx_NA_492238,44_PRED_MDN35_FAME_Adipo-2,6-lactam (2TMS)
Synon: MST N: Adipo-2,6-lactam (2TMS)
Synon: RI: 492238,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A151013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151013-101-xxx_
Synon: MST SEL MASS: 170|287|244|272|197
Synon: METB: M000602_NA_preferred
Synon: METB N: Adipo-2,6-lactam
Synon: METB N: Piperidin-2-one-6-carboxylic acid
Synon: METB InChI: InChI=1S/C6H9NO3/c8-5-3-1-2-4(7-5)6(9)10/h4H,1-3H2,(H,7,8)(H,9,10)
Synon: METB InChIKey: FZXCPFJMYOQZCA-UHFFFAOYSA-N
Synon: METB CLASS: Lactam
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7f83dac1-d786-4c38-9fae-58940bde0423.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H25NO3Si2
MW: 287,503
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 598
Num Peaks: 79
 85 19; 86 17; 87 43; 88 5; 89 4; 
 91 2; 92 1; 94 4; 95 2; 96 8; 
 97 11; 98 38; 99 15; 100 58; 101 15; 
 102 12; 103 11; 107 3; 110 1; 111 4; 
 112 22; 113 25; 114 6; 115 21; 116 14; 
 117 24; 118 3; 119 6; 126 5; 127 7; 
 128 8; 129 21; 130 9; 131 30; 132 18; 
 133 62; 134 9; 139 1; 140 6; 141 11; 
 142 13; 143 7; 144 3; 146 2; 152 18; 
 153 2; 154 109; 155 20; 156 16; 157 3; 
 158 3; 168 23; 169 19; 170 1000; 171 153; 
 172 52; 174 17; 175 3; 182 4; 187 1; 
 197 26; 198 6; 214 2; 215 1; 228 9; 
 242 11; 243 2; 244 92; 245 22; 246 8; 
 270 2; 271 1; 272 77; 273 19; 274 6; 
 286 5; 287 83; 288 20; 289 7; 

Name: M000942_A151014-101-xxx_NA_531250,75_TRUE_MDN35_FAME_Purine (1TMS)
Synon: MST N: Purine (1TMS)
Synon: RI: 531250,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A151014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000942_NA_correct
Synon: METB N: 7H-purine
Synon: METB N: B001252
Synon: METB N: Purine
Synon: METB KEGG: C15587
Synon: METB InChI: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
Synon: METB InChIKey: KDCGOANMDULRCW-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b5ec9c47-13ba-4069-a9e6-8fd00d48965c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H12N4Si
MW: 192,294
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 599
Num Peaks: 120
 70 111; 71 49; 72 95; 76 4; 77 17; 
 78 9; 79 16; 80 20; 81 19; 82 18; 
 83 14; 84 174; 85 46; 86 11; 87 2; 
 88 2; 89 4; 90 0; 91 5; 92 51; 
 93 113; 94 27; 95 106; 96 45; 97 16; 
 98 34; 99 146; 100 16; 101 5; 102 0; 
 103 0; 104 1; 105 1; 106 4; 107 26; 
 108 13; 109 35; 110 11; 111 78; 112 10; 
 113 4; 114 0; 117 0; 118 1; 119 12; 
 120 52; 121 18; 122 35; 123 706; 124 88; 
 125 32; 126 3; 127 0; 128 0; 129 0; 
 130 0; 131 0; 132 1; 133 2; 134 11; 
 135 8; 136 14; 137 10; 138 9; 139 2; 
 140 1; 141 0; 142 0; 143 0; 144 0; 
 145 0; 146 1; 150 178; 151 52; 152 12; 
 153 2; 154 0; 155 0; 156 0; 157 0; 
 158 0; 159 0; 160 1; 161 24; 162 5; 
 163 8; 164 4; 165 29; 166 5; 167 2; 
 168 1; 169 1; 170 1; 171 0; 173 0; 
 174 0; 175 2; 176 2; 177 1000; 178 150; 
 179 45; 180 4; 181 1; 182 0; 183 1; 
 184 1; 185 1; 186 1; 187 1; 188 0; 
 189 0; 190 1; 191 64; 192 596; 193 96; 
 194 27; 195 3; 196 0; 206 0; 220 0; 

Name: M000943_A151015-101-xxx_NA_469311,94_PRED_MDN35_FAME_Anabasine
Synon: MST N: Anabasine
Synon: RI: 469311,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A151015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000943_NA_correct
Synon: METB N: ()-Anabasine
Synon: METB N: (+-)-anabasine
Synon: METB N: (+-)-Anabasine
Synon: METB N: 3-(piperidin-2-yl)pyridine
Synon: METB N: anabasine
Synon: METB N: Anabasine
Synon: METB N: B000094
Synon: METB CAS: 13078-04-1
Synon: METB KEGG: C06180
Synon: METB InChI: InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2
Synon: METB InChIKey: MTXSIJUGVMTTMU-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e48d8a38-d352-4aa3-bccf-b14e46a0556c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H14N2
MW: 162,232
CAS#: 13078-04-1
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 600
Num Peaks: 107
 76 44; 77 122; 78 268; 79 243; 80 349; 
 81 22; 82 20; 83 39; 84 1000; 85 56; 
 86 0; 87 1; 88 1; 89 20; 90 21; 
 91 62; 92 262; 93 60; 94 5; 96 0; 
 102 6; 103 11; 104 172; 105 655; 106 534; 
 107 95; 108 5; 115 4; 116 13; 117 69; 
 118 77; 119 395; 120 126; 121 33; 122 1; 
 127 1; 128 0; 129 0; 130 29; 131 47; 
 132 40; 133 370; 134 56; 135 3; 137 0; 
 144 4; 145 5; 146 1; 156 0; 157 0; 
 159 7; 160 3; 161 132; 162 146; 163 14; 
 166 0; 167 0; 168 0; 175 0; 200 0; 
 206 0; 213 0; 223 0; 226 0; 232 1; 
 233 0; 234 0; 240 0; 242 0; 243 0; 
 246 0; 268 0; 270 0; 276 0; 279 0; 
 284 0; 286 0; 303 0; 321 0; 326 0; 
 329 0; 338 0; 349 0; 354 0; 364 1; 
 388 0; 408 0; 440 0; 453 0; 456 0; 
 468 0; 475 0; 487 0; 489 0; 505 0; 
 509 0; 511 0; 525 0; 528 0; 529 0; 
 541 0; 563 0; 565 1; 566 0; 583 0; 
 585 0; 599 0; 

Name: M000944_A151016-101-xxx_NA_536830,06_TRUE_MDN35_FAME_Naphthalene, 1,8-ethylene-
Synon: MST N: Naphthalene, 1,8-ethylene-
Synon: RI: 536830,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A151016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000944_NA_correct
Synon: METB N: 1,2-dihydroacenaphthylene
Synon: METB N: acenaphthene
Synon: METB N: B000739
Synon: METB N: Naphthalene, 1,8-ethylene-
Synon: METB N: peri-ethylenenaphthalene
Synon: METB KEGG: C19312
Synon: METB InChI: InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2
Synon: METB InChIKey: CWRYPZZKDGJXCA-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/73bcd470-1e93-4e76-bf03-e06fb8fe00ea.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H10
MW: 154,208
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 601
Num Peaks: 68
 76 404; 77 132; 78 10; 79 1; 81 0; 
 84 2; 85 20; 86 47; 87 57; 88 12; 
 89 19; 95 0; 96 0; 97 4; 98 46; 
 99 28; 100 13; 101 20; 102 29; 103 2; 
 109 3; 110 9; 111 9; 112 1; 113 11; 
 114 2; 115 12; 116 0; 120 1; 121 2; 
 122 8; 123 3; 124 2; 125 13; 126 61; 
 127 32; 128 15; 129 1; 138 1; 139 6; 
 150 115; 151 223; 152 549; 153 1000; 154 811; 
 155 99; 156 6; 178 0; 179 1; 203 0; 
 205 0; 250 0; 292 0; 314 0; 333 0; 
 360 0; 379 0; 396 0; 410 0; 412 0; 
 419 0; 449 0; 478 0; 492 0; 501 0; 
 505 0; 537 0; 545 0; 

Name: M000926_A151017-101-xxx_NA_479112,75_TRUE_MDN35_FAME_Glycine, 2-phenyl- (2TMS)
Synon: MST N: Glycine, 2-phenyl- (2TMS)
Synon: RI: 479112,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A151017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000926_NA_correct
Synon: METB N: 2-Amino-2-phenylacetic acid
Synon: METB N: 2-Phenylglycine
Synon: METB N: alpha-amino-alpha-Toluic acid
Synon: METB N: alpha-Aminobenzeneacetic acid
Synon: METB N: alpha-Aminophenylacetic acid
Synon: METB N: alpha-phenylglycine
Synon: METB N: amino(phenyl)acetic acid
Synon: METB N: Amino-phenyl-acetic acid
Synon: METB N: DL-2-phenylglycine
Synon: METB N: DL-alpha-phenylglycine
Synon: METB N: DL-phenylglycine
Synon: METB N: Glycine, 2-phenyl-
Synon: METB KEGG: C18623
Synon: METB InChI: InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)
Synon: METB InChIKey: ZGUNAGUHMKGQNY-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d2010bd8-c14b-4d46-b59c-eebb6f8062fc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H25NO2Si2
MW: 295,525
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 602
Num Peaks: 117
 70 7; 71 9; 72 17; 76 17; 77 63; 
 78 16; 79 19; 80 1; 81 1; 82 1; 
 83 3; 84 6; 85 3; 86 6; 87 4; 
 88 1; 89 16; 90 16; 91 15; 92 2; 
 93 6; 94 1; 95 1; 97 0; 98 0; 
 99 2; 100 5; 101 2; 102 4; 103 34; 
 104 49; 105 37; 106 28; 107 10; 108 1; 
 109 1; 110 0; 113 0; 115 4; 116 3; 
 117 14; 118 10; 119 17; 120 4; 121 9; 
 122 1; 123 1; 124 0; 125 1; 126 0; 
 127 0; 128 0; 130 30; 131 19; 132 33; 
 133 27; 134 7; 135 41; 136 6; 137 4; 
 138 0; 142 0; 143 1; 144 1; 145 4; 
 146 16; 150 2; 151 0; 158 0; 159 0; 
 160 4; 161 2; 162 72; 163 16; 164 5; 
 165 1; 174 1; 175 1; 176 18; 177 9; 
 178 1000; 179 169; 180 48; 181 6; 182 0; 
 183 0; 185 0; 190 14; 191 2; 192 1; 
 193 1; 194 0; 195 0; 203 0; 204 0; 
 205 1; 206 1; 207 1; 208 0; 209 0; 
 218 1; 219 0; 220 0; 234 0; 236 0; 
 252 24; 253 10; 254 4; 255 1; 264 1; 
 270 0; 272 0; 280 5; 281 1; 282 0; 
 406 0; 436 0; 

Name: M000931_A151020-101-xxx_NA_462530,81_TRUE_MDN35_FAME_Iminodiacetic acid (3TMS)
Synon: MST N: Iminodiacetic acid (3TMS)
Synon: RI: 462530,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A151020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151020-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000931_NA_correct
Synon: METB N: 2,2'-azanediyldiacetic acid
Synon: METB N: 2,2'-iminodiacetic acid
Synon: METB N: aminodiacetic acid
Synon: METB N: bis(carboxymethyl)amine
Synon: METB N: diglycine
Synon: METB N: diglycocoll
Synon: METB N: IDA
Synon: METB N: iminobis(acetic acid)
Synon: METB N: iminodiacetic acid
Synon: METB N: Iminodiacetic acid
Synon: METB N: iminodiethanoic acid
Synon: METB N: N-(carboxymethyl)glycine
Synon: METB InChI: InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)
Synon: METB InChIKey: NBZBKCUXIYYUSX-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/11aea542-ba84-4094-9bec-86bdfc80b833.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H31NO4Si3
MW: 349,646
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 603
Num Peaks: 128
 70 289; 71 35; 72 176; 76 42; 77 43; 
 79 3; 82 1; 84 17; 85 13; 86 140; 
 87 20; 88 42; 89 30; 90 3; 93 3; 
 98 4; 99 9; 100 100; 101 55; 102 21; 
 103 55; 104 5; 105 9; 112 2; 113 4; 
 114 34; 115 41; 116 102; 117 126; 118 15; 
 119 22; 120 2; 121 2; 122 1; 126 1; 
 127 1; 128 8; 129 4; 130 41; 131 94; 
 132 36; 133 166; 134 22; 135 13; 136 1; 
 137 1; 139 1; 140 1; 141 1; 142 10; 
 143 6; 144 243; 145 30; 146 16; 150 8; 
 151 3; 153 1; 155 1; 156 71; 157 9; 
 158 7; 159 17; 160 35; 161 7; 162 4; 
 163 20; 164 3; 165 1; 172 3; 173 1; 
 174 19; 175 4; 177 17; 178 3; 187 2; 
 188 11; 189 10; 190 5; 191 6; 192 1; 
 194 0; 202 5; 203 2; 204 73; 205 13; 
 206 5; 207 1; 216 7; 217 2; 218 49; 
 219 8; 220 2; 221 11; 222 3; 230 6; 
 231 6; 232 1000; 233 212; 234 90; 235 11; 
 236 2; 237 0; 244 1; 246 1; 247 1; 
 249 1; 250 1; 258 1; 259 4; 260 3; 
 261 22; 262 2; 265 1; 277 0; 278 0; 
 290 1; 305 3; 306 65; 307 23; 308 10; 
 309 2; 325 0; 334 12; 335 4; 349 21; 
 350 6; 351 3; 353 0; 

Name: M001194_A151022-101-xxx_NA_470165,12_PRED_MDN35_FAME_N-methyl cis-4-hydroxymethyl-L-proline (2TMS)
Synon: MST N: N-methyl cis-4-hydroxymethyl-L-proline (2TMS)
Synon: RI: 470165,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A151022-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151022-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001194_NA_correct
Synon: METB N: N-methyl cis-4-hydroxymethyl-L-proline
Synon: METB InChI: InChI=1S/C7H13NO3/c1-8-3-5(4-9)2-6(8)7(10)11/h5-6,9H,2-4H2,1H3,(H,10,11)/t5-,6-/m0/s1
Synon: METB InChIKey: XBTVQEDXNQTVKN-WDSKDSINSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4f5e703f-0075-4e1a-88e4-ad317d9265ee.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H29NO3Si2
MW: 303,546
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 604
Num Peaks: 271
 70 16; 71 8; 72 14; 76 12; 77 21; 
 78 6; 79 59; 80 67; 81 124; 82 350; 
 83 31; 84 10; 85 13; 86 7; 87 5; 
 88 5; 89 17; 90 3; 91 28; 92 4; 
 93 5; 94 191; 95 21; 96 1000; 97 76; 
 98 5; 99 12; 100 5; 101 7; 102 2; 
 103 31; 104 3; 105 3; 106 1; 107 1; 
 108 4; 109 2; 110 7; 111 6; 112 31; 
 113 7; 114 5; 115 9; 116 5; 117 7; 
 118 1; 119 5; 120 1; 121 1; 122 2; 
 123 1; 124 5; 125 1; 126 2; 127 2; 
 128 4; 129 19; 130 5; 131 7; 132 2; 
 133 29; 134 5; 135 3; 136 1; 137 1; 
 138 3; 139 1; 140 5; 141 2; 142 9; 
 143 14; 144 7; 145 2; 146 1; 150 1; 
 151 1; 152 2; 153 1; 154 5; 155 2; 
 156 5; 157 1; 158 8; 159 5; 160 1; 
 161 1; 162 0; 163 0; 164 0; 165 0; 
 166 0; 167 0; 168 1; 169 0; 170 28; 
 171 4; 172 5; 173 1; 174 0; 175 0; 
 176 0; 177 1; 178 0; 179 0; 180 0; 
 181 0; 182 2; 183 1; 184 3; 185 2; 
 186 745; 187 117; 188 35; 189 4; 190 0; 
 191 0; 192 0; 193 0; 194 0; 196 1; 
 197 0; 198 2; 199 0; 200 1; 201 0; 
 202 0; 203 0; 204 0; 205 1; 206 0; 
 210 1; 211 0; 212 5; 213 1; 214 2; 
 215 1; 216 0; 217 0; 218 0; 220 0; 
 222 0; 223 0; 224 0; 225 0; 226 0; 
 227 0; 228 0; 230 0; 231 0; 232 0; 
 233 0; 234 0; 235 0; 236 0; 237 0; 
 238 0; 239 0; 242 0; 243 0; 244 0; 
 245 0; 246 0; 247 0; 248 0; 249 0; 
 250 0; 251 0; 257 0; 258 0; 259 0; 
 260 20; 261 5; 262 2; 263 0; 264 0; 
 271 0; 272 0; 273 0; 274 0; 275 0; 
 276 0; 277 0; 278 0; 279 0; 284 0; 
 285 0; 286 0; 287 0; 288 13; 289 3; 
 290 1; 291 0; 292 0; 299 0; 300 0; 
 301 0; 302 0; 303 0; 304 0; 305 0; 
 306 0; 318 0; 332 0; 333 0; 334 0; 
 335 0; 340 0; 348 0; 381 0; 389 0; 
 390 0; 392 0; 393 0; 394 0; 395 0; 
 396 0; 402 0; 408 0; 410 0; 415 0; 
 421 0; 423 0; 425 0; 427 0; 429 0; 
 436 0; 442 0; 445 0; 453 0; 460 0; 
 465 0; 472 0; 473 0; 481 0; 487 0; 
 490 0; 492 0; 494 0; 499 0; 504 0; 
 506 0; 508 0; 510 0; 511 0; 515 0; 
 516 0; 518 0; 521 0; 522 0; 524 0; 
 525 0; 529 0; 531 0; 533 0; 534 0; 
 535 0; 542 0; 543 0; 544 0; 548 0; 
 552 0; 553 0; 560 0; 563 0; 566 0; 
 572 0; 575 0; 577 0; 578 0; 582 0; 
 586 0; 

Name: M001209_A151023-101-xxx_NA_469482,09_PRED_MDN35_FAME_Trigonelline (1TMS)
Synon: MST N: Trigonelline (1TMS)
Synon: RI: 469482,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A151023-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151023-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001209_no_correct
Synon: METB N: Trigonelline
Synon: METB KEGG: C01004
Synon: METB InChI: InChI=1S/C7H8NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3,(H,9,10)
Synon: METB InChIKey: LGYASGAEVNLZSO-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c7121fb9-c2f8-43a6-a9ef-dc9fc0be0c76.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H16NO2Si
MW: 210,325
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 605
Num Peaks: 294
 70 3; 71 7; 72 3; 76 3; 77 4; 
 78 105; 79 48; 80 7; 81 6; 82 1; 
 83 3; 87 1; 90 1; 91 10; 92 178; 
 93 622; 94 401; 95 37; 96 3; 97 24; 
 98 74; 99 2; 100 5; 106 61; 107 54; 
 108 13; 109 2; 111 2; 112 4; 114 1; 
 117 1; 118 3; 120 13; 121 27; 122 457; 
 123 76; 124 6; 128 4; 130 6; 131 307; 
 132 42; 133 14; 134 2; 135 2; 136 27; 
 137 5; 138 466; 139 64; 140 3; 146 1; 
 150 2; 151 27; 152 100; 153 16; 154 8; 
 156 1; 158 1; 160 1; 164 2; 165 1; 
 166 7; 167 6; 170 30; 173 2; 175 1; 
 176 7; 177 8; 178 1; 180 25; 181 2; 
 182 3; 184 1; 185 2; 186 1; 188 2; 
 189 2; 190 1; 191 1; 192 3; 195 18; 
 196 174; 197 34; 198 3; 199 1; 200 5; 
 202 1; 203 2; 205 13; 206 1; 208 2; 
 209 1; 210 1000; 211 441; 212 109; 213 23; 
 214 2; 218 3; 219 3; 221 1; 223 3; 
 226 2; 228 3; 230 16; 231 2; 235 1; 
 237 2; 238 3; 240 2; 241 1; 246 1; 
 247 1; 255 1; 258 1; 259 2; 260 1; 
 261 2; 262 1; 263 1; 265 3; 269 1; 
 271 1; 276 1; 277 1; 282 3; 284 1; 
 285 1; 287 1; 288 1; 290 1; 294 2; 
 303 1; 308 1; 309 1; 311 2; 317 1; 
 318 1; 320 1; 325 1; 327 1; 332 1; 
 333 1; 334 3; 338 3; 339 2; 340 1; 
 341 1; 342 1; 344 2; 345 1; 347 2; 
 348 3; 349 2; 350 1; 352 3; 354 1; 
 357 1; 360 2; 361 1; 363 2; 364 2; 
 365 1; 367 2; 368 1; 370 1; 371 4; 
 372 3; 373 2; 382 2; 384 3; 385 1; 
 386 1; 387 3; 389 4; 390 2; 391 2; 
 395 3; 396 1; 397 1; 399 1; 405 1; 
 406 2; 409 4; 410 3; 412 1; 414 2; 
 417 2; 418 1; 419 1; 423 6; 425 2; 
 427 1; 430 1; 431 1; 432 1; 433 1; 
 434 1; 435 1; 437 3; 439 2; 440 1; 
 441 6; 445 2; 447 2; 449 1; 451 2; 
 452 4; 453 1; 455 2; 458 1; 460 2; 
 461 1; 462 1; 463 2; 465 2; 466 3; 
 467 1; 468 2; 469 2; 471 2; 472 1; 
 478 3; 479 1; 480 1; 483 2; 484 3; 
 485 4; 486 1; 488 1; 489 1; 490 1; 
 491 2; 494 1; 495 2; 497 2; 499 4; 
 501 1; 504 1; 506 7; 507 3; 508 1; 
 509 1; 511 1; 514 4; 515 4; 517 2; 
 518 2; 521 3; 522 2; 524 1; 525 1; 
 527 1; 528 3; 529 1; 530 2; 531 1; 
 532 2; 535 2; 536 1; 537 1; 538 2; 
 539 1; 540 1; 541 4; 547 1; 549 1; 
 550 1; 551 2; 552 3; 554 4; 559 1; 
 560 2; 561 1; 563 2; 564 2; 567 3; 
 568 3; 570 1; 571 2; 574 1; 575 1; 
 576 3; 578 1; 579 1; 580 2; 582 2; 
 583 1; 587 3; 588 3; 590 1; 595 2; 
 596 1; 597 3; 598 2; 599 1; 

Name: M000000_A151024-101-xxx_NA_472674,19_PRED_MDN35_FAME_NA151024
Synon: MST N: NA151024
Synon: RI: 472674,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A151024-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151024-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/290ef8cf-fc68-403b-bece-c35a2871ca56.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 606
Num Peaks: 200
 70 70; 71 75; 72 85; 76 63; 77 46; 
 78 13; 79 46; 80 44; 81 53; 82 58; 
 83 72; 84 72; 85 73; 86 37; 87 44; 
 88 24; 89 522; 90 49; 91 85; 92 8; 
 93 24; 94 30; 95 45; 96 32; 97 33; 
 98 24; 99 72; 101 250; 102 36; 103 298; 
 104 31; 105 218; 106 23; 107 21; 108 39; 
 109 24; 110 28; 111 41; 112 38; 113 50; 
 114 82; 115 99; 116 42; 117 27; 118 21; 
 119 5; 120 3; 121 10; 122 12; 124 13; 
 125 7; 126 32; 127 33; 128 99; 129 203; 
 130 149; 131 42; 132 8; 133 25; 135 1; 
 136 7; 137 4; 138 6; 139 1; 140 33; 
 141 13; 142 105; 143 57; 144 21; 145 6; 
 146 8; 152 2; 153 2; 154 21; 155 8; 
 157 18; 158 781; 159 118; 160 77; 161 8; 
 162 0; 163 3; 164 2; 166 54; 167 7; 
 168 15; 169 5; 170 13; 171 49; 172 10; 
 173 5; 174 4; 175 4; 176 2; 182 6; 
 183 2; 184 14; 185 14; 186 8; 187 9; 
 188 1000; 189 638; 190 133; 191 31; 192 2; 
 196 2; 198 10; 199 2; 200 10; 201 85; 
 202 22; 203 7; 209 1; 211 1; 212 8; 
 214 2; 216 3; 217 1; 218 2; 225 1; 
 226 1; 228 2; 231 1; 232 2; 233 2; 
 240 4; 241 3; 244 2; 246 1; 247 1; 
 250 3; 254 2; 255 3; 256 92; 257 21; 
 258 7; 259 7; 266 2; 269 1; 270 1; 
 272 109; 273 20; 274 7; 275 2; 276 2; 
 287 2; 288 1; 290 1; 295 3; 302 2; 
 310 1; 311 1; 313 1; 316 1; 320 1; 
 328 1; 329 1; 338 2; 339 1; 353 2; 
 361 0; 363 2; 372 4; 377 1; 379 1; 
 385 1; 387 2; 396 1; 427 1; 432 1; 
 442 1; 448 3; 452 3; 470 0; 473 1; 
 475 3; 478 2; 479 1; 481 0; 490 2; 
 496 2; 502 1; 506 1; 507 1; 509 2; 
 512 0; 513 1; 520 1; 524 1; 531 1; 
 537 1; 552 1; 555 0; 571 1; 572 0; 
 577 1; 578 1; 579 1; 583 1; 584 3; 

Name: M000000_A151025-101-xxx_NA_463067,91_PRED_MDN35_FAME_1-Pyrroline-3-hydroxy-5-carboxylic-acid_2TMS
Synon: MST N: 1-Pyrroline-3-hydroxy-5-carboxylic-acid_2TMS
Synon: RI: 463067,91
Synon: RI MDN35 FAME: PRED
Synon: MST: A151025-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151025-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ccb834c0-d77d-4814-83c3-d737b370cccd.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 607
Num Peaks: 88
 70 7; 71 5; 72 21; 76 6; 77 3; 
 78 1; 79 2; 80 3; 81 1; 82 2; 
 83 2; 84 11; 85 8; 86 11; 87 3; 
 88 1; 89 1; 91 1; 94 7; 96 1; 
 97 1; 98 3; 99 5; 100 8; 101 2; 
 102 2; 103 3; 105 1; 108 3; 109 1; 
 110 2; 111 1; 112 11; 113 4; 114 5; 
 115 4; 116 1; 117 5; 118 1; 119 2; 
 122 14; 124 1; 126 2; 127 2; 128 2; 
 129 3; 130 1; 131 11; 132 3; 133 21; 
 134 4; 135 2; 139 1; 140 14; 141 5; 
 142 4; 143 1; 144 1; 150 2; 154 7; 
 156 1000; 157 150; 158 54; 159 5; 160 1; 
 161 1; 168 2; 170 1; 172 1; 174 2; 
 183 1; 186 1; 190 2; 207 1; 213 1; 
 214 7; 215 1; 228 4; 229 1; 230 73; 
 231 17; 232 8; 233 1; 258 85; 259 20; 
 260 10; 261 1; 273 3; 

Name: M000000_A151026-101-xxx_NA_463990,56_PRED_MDN35_FAME_2-Decenoic-acid_1TMS
Synon: MST N: 2-Decenoic-acid_1TMS
Synon: RI: 463990,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A151026-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A151026-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/942de18d-f4b2-4d89-aa1e-2e909076d346.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 608
Num Peaks: 121
 70 19; 71 13; 76 64; 77 50; 78 6; 
 79 38; 81 186; 82 44; 83 51; 84 46; 
 85 34; 86 6; 87 13; 88 3; 89 14; 
 90 2; 91 10; 92 3; 93 22; 94 8; 
 95 42; 96 39; 97 30; 98 50; 99 105; 
 100 13; 101 11; 102 2; 103 5; 104 1; 
 105 9; 106 2; 107 9; 108 15; 109 24; 
 110 41; 111 51; 112 14; 113 22; 114 4; 
 115 11; 116 20; 117 135; 118 13; 119 8; 
 120 1; 121 3; 123 36; 124 18; 125 9; 
 126 2; 127 17; 129 622; 130 65; 131 33; 
 132 20; 133 6; 134 6; 135 3; 136 1; 
 137 5; 138 1; 139 6; 140 1; 141 7; 
 142 52; 143 569; 144 73; 145 70; 146 14; 
 150 1; 151 4; 152 42; 153 19; 155 117; 
 156 18; 157 40; 158 9; 159 28; 160 7; 
 161 2; 162 1; 165 1; 167 2; 169 15; 
 170 3; 171 19; 172 4; 173 3; 174 4; 
 175 1; 179 1; 181 2; 183 62; 184 12; 
 185 12; 186 4; 187 3; 188 1; 197 3; 
 198 2; 199 16; 200 3; 201 2; 209 1; 
 211 1; 213 6; 214 1; 215 1; 225 2; 
 227 1000; 228 268; 229 77; 230 9; 231 1; 
 232 1; 233 1; 241 2; 242 4; 243 1; 
 244 1; 

Name: M000018_A152001-101-xxx_NA_474948,12_TRUE_MDN35_FAME_Methionine (2TMS)
Synon: MST N: Methionine (2TMS)
Synon: RI: 474948,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A152001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A152001-101-xxx_
Synon: MST SEL MASS: 176|128|250|293|202
Synon: METB: M000018_L-_preferred
Synon: METB N: (2S)-2-amino-4-(methylsulfanyl)butanoic acid
Synon: METB N: (S)-2-Amino-4-(methylmercapto)butyric acid
Synon: METB N: (S)-2-Amino-4-(methylmercapto)butyric acid|L-2-Amino-4-(methylthio)butanoic acid
Synon: METB N: (S)-2-amino-4-(methylthio)butanoic acid
Synon: METB N: (S)-2-amino-4-(methylthio)butyric acid
Synon: METB N: (S)-methionine
Synon: METB N: 2-amino-4-(methylsulfanyl)butanoic acid
Synon: METB N: 2-amino-4-(methylthio)butanoic acid
Synon: METB N: 2-Amino-4-(methylthio)butyric acid
Synon: METB N: alpha-amino-gamma-methylmercaptobutyric acid
Synon: METB N: Hmet
Synon: METB N: L-(-)-methionine
Synon: METB N: L-alpha-amino-gamma-methylmercaptobutyric acid
Synon: METB N: L-Methionin
Synon: METB N: L-methionine
Synon: METB N: L-Methionine
Synon: METB N: M
Synon: METB N: Met
Synon: METB N: Methionin
Synon: METB N: methionine
Synon: METB N: Methionine
Synon: METB N: METHIONINE
Synon: METB N: metionina
Synon: METB CAS: 63-68-3
Synon: METB KEGG: C00073
Synon: METB MAPMAN: Methionine
Synon: METB InChI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
Synon: METB InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000018_DL-_correct
Synon: METB N: (2S)-2-amino-4-(methylsulfanyl)butanoic acid
Synon: METB N: (S)-2-Amino-4-(methylmercapto)butyric acid
Synon: METB N: (S)-2-Amino-4-(methylmercapto)butyric acid|L-2-Amino-4-(methylthio)butanoic acid
Synon: METB N: (S)-2-amino-4-(methylthio)butanoic acid
Synon: METB N: (S)-2-amino-4-(methylthio)butyric acid
Synon: METB N: (S)-methionine
Synon: METB N: 2-amino-4-(methylsulfanyl)butanoic acid
Synon: METB N: 2-amino-4-(methylthio)butanoic acid
Synon: METB N: 2-Amino-4-(methylthio)butyric acid
Synon: METB N: alpha-amino-gamma-methylmercaptobutyric acid
Synon: METB N: Hmet
Synon: METB N: L-(-)-methionine
Synon: METB N: L-alpha-amino-gamma-methylmercaptobutyric acid
Synon: METB N: L-Methionin
Synon: METB N: L-methionine
Synon: METB N: L-Methionine
Synon: METB N: M
Synon: METB N: Met
Synon: METB N: Methionin
Synon: METB N: methionine
Synon: METB N: Methionine
Synon: METB N: METHIONINE
Synon: METB N: metionina
Synon: METB CAS: 59-51-8
Synon: METB KEGG: C00073
Synon: METB MAPMAN: Methionine
Synon: METB InChI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
Synon: METB InChIKey: FFEARJCKVFRZRR-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/93afcbd4-d0fd-4e33-978c-553702f9e107.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H27NO2SSi2
MW: 293,575
CAS#: 27844-10-6
Comment: consensus spectrum of 17 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 615
Num Peaks: 101
 70 18; 71 10; 72 32; 76 18; 77 24; 
 82 7; 83 12; 84 13; 85 14; 86 26; 
 87 15; 88 11; 89 6; 90 4; 91 11; 
 96 5; 97 5; 98 21; 99 7; 100 122; 
 101 26; 102 25; 103 36; 104 16; 105 44; 
 106 6; 107 6; 110 3; 112 13; 113 6; 
 114 56; 115 20; 116 13; 117 18; 118 6; 
 119 9; 120 2; 121 2; 126 5; 128 875; 
 129 117; 130 65; 131 38; 132 31; 133 43; 
 134 9; 135 4; 140 3; 141 2; 142 5; 
 143 2; 144 16; 145 4; 146 8; 150 4; 
 151 4; 152 2; 154 2; 156 4; 157 7; 
 158 7; 159 5; 160 38; 161 7; 162 4; 
 163 4; 172 5; 173 5; 174 13; 176 1000; 
 177 146; 178 90; 179 10; 180 3; 188 42; 
 189 7; 190 5; 202 66; 203 28; 204 10; 
 205 4; 216 2; 218 47; 219 97; 220 22; 
 221 12; 222 2; 230 8; 231 2; 232 24; 
 233 5; 234 3; 250 62; 251 14; 252 9; 
 263 8; 278 5; 293 72; 294 23; 295 12; 
 296 4; 

Name: M000033_A152002-101-xxx_NA_459444,72_PRED_MDN35_FAME_Aspartic acid (3TMS)
Synon: MST N: Aspartic acid (3TMS)
Synon: RI: 459444,72
Synon: RI MDN35 FAME: PRED
Synon: MST: A152002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A152002-101-xxx_
Synon: MST SEL MASS: 232|218|306|202|334
Synon: METB: M000033_DL-_correct
Synon: METB N: (2S)-2-aminobutanedioic acid
Synon: METB N: (S)-()-Aminosuccinic acid
Synon: METB N: (S)-2-aminobutanedioic acid
Synon: METB N: (S)-2-aminosuccinic acid
Synon: METB N: (S)-Aminobutanedioic acid|(S)-2-Aminosuccinic acid
Synon: METB N: 2-aminobutanedioic acid
Synon: METB N: 2-Aminosuccinic acid
Synon: METB N: Asp
Synon: METB N: aspartic acid
Synon: METB N: Aspartic acid
Synon: METB N: ASPARTIC ACID
Synon: METB N: D
Synon: METB N: L-Asparaginsaeure
Synon: METB N: L-aspartic acid
Synon: METB N: L-Aspartic acid
Synon: METB CAS: 617-45-8
Synon: METB KEGG: C00049
Synon: METB MAPMAN: aspartate
Synon: METB InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
Synon: METB InChIKey: CKLJMWTZIZZHCS-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000033_L-_preferred
Synon: METB N: (2S)-2-aminobutanedioic acid
Synon: METB N: (S)-()-Aminosuccinic acid
Synon: METB N: (S)-2-aminobutanedioic acid
Synon: METB N: (S)-2-aminosuccinic acid
Synon: METB N: (S)-Aminobutanedioic acid|(S)-2-Aminosuccinic acid
Synon: METB N: 2-aminobutanedioic acid
Synon: METB N: 2-Aminosuccinic acid
Synon: METB N: Asp
Synon: METB N: aspartic acid
Synon: METB N: Aspartic acid
Synon: METB N: ASPARTIC ACID
Synon: METB N: D
Synon: METB N: L-Asparaginsaeure
Synon: METB N: L-aspartic acid
Synon: METB N: L-Aspartic acid
Synon: METB CAS: 56-84-8
Synon: METB KEGG: C00049
Synon: METB MAPMAN: aspartate
Synon: METB InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
Synon: METB InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/04c8aa50-98ba-4f4d-910e-5ce8cce70527.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H31NO4Si3
MW: 349,646
CAS#: 55268-53-6
Comment: consensus spectrum of 25 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 616
Num Peaks: 98
 70 82; 71 16; 72 66; 76 25; 77 29; 
 83 7; 84 37; 85 12; 86 23; 87 12; 
 88 8; 89 8; 91 3; 98 21; 99 45; 
 100 617; 101 72; 102 33; 103 34; 104 5; 
 105 7; 113 5; 114 11; 115 34; 116 20; 
 117 142; 118 17; 119 26; 126 3; 128 16; 
 129 11; 130 58; 131 52; 132 39; 133 115; 
 134 21; 135 12; 142 37; 143 16; 144 16; 
 145 6; 146 12; 150 8; 151 4; 157 3; 
 158 9; 159 6; 160 16; 161 9; 163 39; 
 164 7; 165 4; 171 5; 172 22; 173 8; 
 174 35; 175 8; 176 8; 177 9; 184 4; 
 188 112; 189 27; 190 16; 191 8; 200 4; 
 202 118; 203 22; 204 31; 205 10; 206 4; 
 207 3; 215 3; 216 47; 217 11; 218 194; 
 219 37; 220 15; 221 9; 230 6; 231 7; 
 232 1000; 233 208; 234 92; 235 15; 236 3; 
 244 11; 245 11; 246 6; 262 4; 292 17; 
 293 5; 294 3; 306 30; 307 9; 308 4; 
 334 13; 335 4; 349 8; 

Name: M000220_A152003-101-xxx_NA_485058,22_PRED_MDN35_FAME_Salicylic acid (2TMS)
Synon: MST N: Salicylic acid (2TMS)
Synon: RI: 485058,22
Synon: RI MDN35 FAME: PRED
Synon: MST: A152003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A152003-101-xxx_
Synon: MST SEL MASS: 267|209|91|249|135
Synon: METB: M000220_no_preferred
Synon: METB N: 2-carboxyphenol
Synon: METB N: 2-hydroxybenzoic acid
Synon: METB N: 2-Hydroxybenzoic acid
Synon: METB N: Benzoic acid, 2-hydroxy-
Synon: METB N: Benzoic acid, o-hydroxy-
Synon: METB N: o-carboxyphenol
Synon: METB N: o-Hydroxybenzoic acid
Synon: METB N: Salicylate
Synon: METB N: salicylic acid
Synon: METB N: Salicylic acid
Synon: METB CAS: 69-72-7
Synon: METB KEGG: C00805
Synon: METB MAPMAN: Salicylate
Synon: METB InChI: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
Synon: METB InChIKey: YGSDEFSMJLZEOE-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9fe00778-022e-4946-8b62-1ba1f4fde736.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H22O3Si2
MW: 282,483
CAS#: 3789-85-3
Comment: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 617
Num Peaks: 82
 76 37; 77 65; 78 13; 79 60; 85 51; 
 87 15; 89 53; 90 30; 91 273; 92 62; 
 93 18; 95 17; 97 12; 101 11; 103 43; 
 104 11; 105 53; 106 9; 107 12; 109 16; 
 111 32; 115 52; 116 8; 117 21; 118 10; 
 119 26; 120 30; 121 23; 123 12; 126 33; 
 129 36; 131 36; 133 129; 134 20; 135 355; 
 136 48; 137 32; 145 9; 150 39; 151 68; 
 152 11; 159 23; 160 4; 161 18; 163 17; 
 164 18; 165 10; 166 8; 175 49; 176 18; 
 177 32; 179 72; 180 22; 181 34; 182 7; 
 183 3; 191 9; 193 132; 194 44; 195 21; 
 196 5; 205 13; 207 10; 209 206; 210 41; 
 211 25; 212 5; 221 9; 223 3; 225 9; 
 233 42; 234 12; 235 6; 249 54; 250 15; 
 251 13; 252 99; 265 19; 267 1000; 268 249; 
 269 101; 270 14; 

Name: M000000_A152004-101-xxx_NA_465219,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 465219,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A152004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A152004-101-xxx_
Synon: MST SEL MASS: 213|171|129|142|188
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b3b7ce24-51eb-448b-9384-70736a790365.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 618
Num Peaks: 133
 70 188; 71 363; 72 76; 79 45; 81 13; 
 82 56; 83 211; 84 414; 85 193; 86 310; 
 87 18; 88 32; 89 31; 95 40; 96 9; 
 97 111; 98 54; 99 32; 100 376; 101 599; 
 102 223; 103 50; 104 17; 107 10; 109 18; 
 110 51; 111 204; 112 93; 113 56; 114 508; 
 116 108; 118 10; 124 6; 125 83; 126 53; 
 127 53; 128 63; 129 850; 130 141; 131 38; 
 132 68; 136 21; 138 12; 140 18; 141 49; 
 142 426; 143 109; 144 58; 145 20; 152 10; 
 153 75; 154 8; 155 20; 156 162; 157 69; 
 158 100; 159 29; 166 7; 168 11; 169 37; 
 171 1000; 172 131; 173 115; 174 28; 181 10; 
 182 6; 183 27; 184 30; 185 184; 186 124; 
 187 21; 188 243; 189 35; 190 19; 199 20; 
 200 64; 213 840; 214 87; 215 25; 217 48; 
 222 14; 226 7; 228 110; 232 8; 237 59; 
 238 17; 241 8; 252 9; 255 5; 256 4; 
 261 36; 262 14; 274 15; 275 4; 276 4; 
 277 3; 280 5; 283 22; 299 21; 303 3; 
 310 23; 315 5; 317 17; 318 9; 319 33; 
 320 9; 321 4; 330 3; 331 3; 351 3; 
 359 6; 360 4; 369 3; 372 3; 379 3; 
 385 3; 387 3; 398 3; 408 3; 411 3; 
 422 3; 427 4; 431 3; 436 4; 452 3; 
 461 4; 471 4; 509 3; 539 3; 545 4; 
 553 3; 560 3; 595 3; 

Name: M000945_A152005-101-xxx_NA_485903,25_TRUE_MDN35_FAME_Glutamic acid, N-methyl- (2TMS)
Synon: MST N: Glutamic acid, N-methyl- (2TMS)
Synon: RI: 485903,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A152005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A152005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000945_NA_correct
Synon: METB N: (2S)-2-(methylamino)pentanedioic acid
Synon: METB N: Glutamic acid, N-methyl-
Synon: METB N: N-methyl-L-glutamic acid
Synon: METB KEGG: C01046
Synon: METB InChI: InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
Synon: METB InChIKey: XLBVNMSMFQMKEY-BYPYZUCNSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f9c9765a-f214-41d5-9b6c-33f424914e6e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H27NO4Si2
MW: 305,518
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 619
Num Peaks: 138
 70 388; 71 101; 72 32; 76 39; 77 41; 
 78 8; 79 21; 80 9; 81 3; 82 9; 
 83 5; 84 7; 85 42; 86 9; 88 8; 
 89 4; 90 3; 91 1; 92 1; 93 2; 
 95 3; 96 6; 97 14; 98 1000; 99 70; 
 100 24; 101 12; 102 4; 103 21; 104 2; 
 109 0; 110 1; 111 3; 112 4; 113 5; 
 114 3; 116 7; 117 10; 126 6; 127 4; 
 128 3; 129 10; 130 7; 131 7; 132 1; 
 133 8; 134 1; 140 1; 141 4; 142 4; 
 144 8; 145 4; 154 2; 155 1; 156 4; 
 158 5; 159 1; 160 11; 161 2; 162 1; 
 163 0; 165 0; 169 1; 170 6; 172 37; 
 173 6; 174 4; 180 0; 187 5; 188 220; 
 189 30; 190 10; 200 18; 201 3; 202 1; 
 213 0; 215 3; 216 3; 217 1; 226 0; 
 232 0; 233 0; 236 0; 243 1; 244 2; 
 248 0; 256 0; 258 1; 260 1; 262 2; 
 263 1; 276 0; 282 1; 287 0; 290 26; 
 291 6; 292 3; 300 0; 307 0; 339 0; 
 348 0; 351 1; 352 0; 356 0; 378 1; 
 401 0; 404 1; 412 0; 415 0; 423 0; 
 427 0; 434 0; 442 0; 448 1; 450 0; 
 469 1; 476 0; 485 1; 489 1; 492 0; 
 504 0; 505 0; 507 0; 511 0; 515 1; 
 522 0; 532 0; 534 1; 535 0; 542 1; 
 545 0; 546 0; 559 0; 560 0; 565 0; 
 579 1; 597 0; 600 0; 

Name: M000925_A152006-101-xxx_NA_474782,16_TRUE_MDN35_FAME_Maleamic acid (3TMS)
Synon: MST N: Maleamic acid (3TMS)
Synon: RI: 474782,16
Synon: RI MDN35 FAME: TRUE
Synon: MST: A152006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A152006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000925_NA_correct
Synon: METB N: (2Z)-4-amino-4-oxobut-2-enoic acid
Synon: METB N: (Z)-4-amino-4-oxo-2-butenoic acid
Synon: METB N: maleamic acid
Synon: METB N: Maleamic acid
Synon: METB CAS: 557-24-4
Synon: METB KEGG: C01596
Synon: METB InChI: InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-
Synon: METB InChIKey: FSQQTNAZHBEJLS-UPHRSURJSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9936f2ca-a9dd-4e17-a134-931c3c788319.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H29NO3Si3
MW: 331,631
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 620
Num Peaks: 186
 70 231; 71 145; 72 580; 76 133; 77 99; 
 78 20; 79 39; 80 1000; 81 64; 82 22; 
 83 156; 84 182; 85 106; 86 79; 89 72; 
 90 7; 92 6; 93 16; 94 16; 95 12; 
 96 96; 97 49; 98 153; 99 111; 100 261; 
 101 72; 102 92; 103 175; 104 32; 105 95; 
 106 12; 107 8; 108 7; 109 6; 110 74; 
 111 52; 112 27; 113 60; 114 23; 115 154; 
 116 39; 117 172; 118 28; 119 83; 120 11; 
 121 8; 122 4; 123 3; 124 30; 125 34; 
 126 75; 127 91; 128 27; 129 27; 130 25; 
 131 711; 132 149; 133 781; 134 109; 135 82; 
 136 8; 137 7; 138 4; 139 7; 140 159; 
 141 84; 142 60; 143 44; 144 22; 145 20; 
 146 56; 150 108; 151 40; 152 27; 153 8; 
 154 594; 155 72; 156 53; 157 45; 158 105; 
 159 47; 160 22; 161 10; 162 3; 163 20; 
 165 1; 166 5; 167 2; 168 53; 169 54; 
 170 23; 171 28; 172 23; 173 240; 174 137; 
 175 47; 176 15; 177 4; 178 2; 179 1; 
 182 10; 183 6; 184 22; 185 30; 186 9; 
 187 7; 188 14; 189 23; 190 14; 191 12; 
 192 4; 193 2; 196 2; 197 7; 198 104; 
 199 37; 200 23; 201 111; 202 29; 203 14; 
 204 14; 205 14; 206 4; 210 1; 212 47; 
 213 68; 214 441; 215 187; 216 85; 217 53; 
 218 11; 219 6; 220 3; 225 0; 226 20; 
 227 8; 228 216; 229 48; 230 26; 231 6; 
 232 8; 233 2; 236 0; 240 25; 241 41; 
 242 706; 243 158; 244 68; 245 12; 246 11; 
 247 3; 248 3; 249 1; 256 1; 258 6; 
 259 3; 261 2; 272 3; 273 2; 275 3; 
 277 1; 286 2; 287 1; 288 42; 289 11; 
 290 4; 291 1; 301 16; 302 616; 303 326; 
 304 137; 305 40; 306 9; 307 1; 310 0; 
 314 1; 315 2; 316 160; 317 45; 318 22; 
 319 2; 322 1; 330 1; 331 20; 332 3; 
 333 3; 

Name: M000946_A152007-101-xxx_NA_532549_TRUE_MDN35_FAME_Acetonitrile, 4-hydroxyphenyl- (1TMS)
Synon: MST N: Acetonitrile, 4-hydroxyphenyl- (1TMS)
Synon: RI: 532549
Synon: RI MDN35 FAME: TRUE
Synon: MST: A152007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A152007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000946_NA_correct
Synon: METB N: (4-hydroxyphenyl)acetonitrile
Synon: METB N: 4-Hydroxybenzeneacetonitrile
Synon: METB N: 4-Hydroxybenzyl cyanide
Synon: METB N: 4-Hydroxybenzylcyanide
Synon: METB N: 4-hydroxyphenylacetic acid nitrile
Synon: METB N: 4-Hydroxyphenylacetonitrile
Synon: METB N: Acetonitrile, 4-hydroxyphenyl-
Synon: METB KEGG: C03766
Synon: METB InChI: InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
Synon: METB InChIKey: AYKYOOPFBCOXSL-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c7607759-3832-44f3-aca9-c2489dc795b9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H15NOSi
MW: 205,329
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 621
Num Peaks: 141
 70 15; 71 6; 72 10; 76 51; 77 168; 
 78 55; 79 18; 80 10; 81 22; 82 10; 
 83 9; 84 154; 85 24; 86 15; 88 21; 
 89 167; 90 42; 91 91; 92 12; 93 9; 
 94 5; 95 46; 96 5; 97 1; 98 2; 
 99 3; 100 2; 101 5; 102 22; 103 50; 
 104 51; 105 32; 106 12; 107 31; 108 5; 
 109 5; 110 1; 111 1; 112 0; 113 0; 
 114 16; 115 27; 116 431; 117 46; 118 4; 
 119 9; 120 5; 121 33; 122 5; 123 3; 
 124 1; 125 0; 126 0; 127 1; 128 5; 
 129 4; 130 22; 131 7; 132 47; 133 17; 
 134 7; 135 126; 136 18; 137 7; 138 1; 
 139 0; 140 0; 141 0; 142 1; 144 2; 
 145 4; 146 5; 150 44; 151 8; 152 2; 
 153 0; 154 0; 155 0; 156 1; 158 2; 
 159 5; 160 243; 161 56; 162 17; 163 16; 
 164 12; 165 7; 166 2; 167 0; 168 0; 
 169 0; 170 2; 172 4; 173 2; 174 19; 
 175 5; 176 5; 177 2; 178 1; 179 3; 
 180 2; 181 1; 182 1; 184 0; 186 1; 
 187 1; 188 6; 189 7; 190 1000; 191 188; 
 192 55; 193 6; 194 1; 195 0; 196 1; 
 197 1; 198 1; 199 1; 200 1; 201 1; 
 202 0; 203 0; 204 1; 205 316; 206 57; 
 207 17; 208 2; 209 0; 210 0; 211 0; 
 220 0; 221 2; 222 0; 223 0; 224 0; 
 235 0; 295 0; 341 0; 355 0; 399 0; 
 415 0; 

Name: M000034_A152008-101-xxx_NA_456221,91_TRUE_MDN35_FAME_Proline, 4-hydroxy-, cis- (3TMS)
Synon: MST N: Proline, 4-hydroxy-, cis- (3TMS)
Synon: RI: 456221,91
Synon: RI MDN35 FAME: TRUE
Synon: MST: A152008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A152008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000034_DL-_correct
Synon: METB N: Proline, 4-hydroxy-
Synon: METB KEGG: C01015
Synon: METB MAPMAN: Hydroxyproline
Synon: METB InChI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)
Synon: METB InChIKey: PMMYEEVYMWASQN-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fae7b2e0-5a38-4207-966d-d26312b273ec.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H33NO3Si3
MW: 347,674
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 622
Num Peaks: 187
 70 17; 71 20; 72 57; 76 21; 77 24; 
 78 1; 79 1; 80 4; 81 3; 82 5; 
 83 23; 84 18; 85 19; 86 24; 88 3; 
 89 10; 90 1; 91 1; 92 1; 93 2; 
 94 4; 95 4; 96 7; 97 8; 98 13; 
 99 18; 100 43; 101 48; 102 11; 103 21; 
 104 3; 105 8; 106 2; 107 1; 108 3; 
 109 1; 110 4; 111 8; 112 11; 113 15; 
 114 10; 115 19; 116 14; 117 21; 118 4; 
 119 15; 120 2; 121 1; 122 1; 123 0; 
 124 26; 125 4; 126 8; 127 2; 128 7; 
 129 13; 130 5; 131 37; 132 10; 133 98; 
 134 14; 135 9; 136 1; 137 1; 138 5; 
 139 12; 140 1000; 141 121; 142 92; 143 14; 
 144 4; 145 3; 146 2; 150 6; 151 3; 
 152 4; 153 1; 154 2; 155 2; 156 7; 
 157 3; 158 18; 159 4; 160 2; 161 1; 
 162 0; 163 0; 164 0; 165 0; 167 1; 
 168 1; 169 1; 170 2; 172 7; 173 2; 
 174 2; 175 6; 176 1; 177 6; 178 1; 
 179 1; 180 1; 181 1; 182 3; 183 1; 
 184 1; 185 1; 186 1; 187 5; 188 8; 
 189 4; 190 2; 191 2; 192 1; 193 2; 
 194 1; 195 1; 196 2; 197 1; 198 3; 
 199 1; 200 2; 201 1; 202 1; 203 1; 
 204 1; 205 1; 206 1; 207 1; 212 1; 
 213 0; 214 17; 215 3; 216 7; 217 2; 
 218 1; 219 0; 220 0; 221 1; 222 0; 
 223 0; 226 0; 227 0; 228 10; 229 3; 
 230 852; 231 191; 232 81; 233 12; 234 2; 
 235 0; 236 0; 238 0; 240 7; 241 1; 
 242 1; 243 1; 244 1; 245 0; 246 0; 
 247 0; 248 0; 249 0; 250 0; 251 0; 
 257 0; 258 1; 259 1; 260 1; 261 0; 
 262 0; 263 0; 264 0; 265 0; 274 0; 
 277 0; 278 0; 280 0; 292 0; 302 0; 
 303 0; 304 28; 305 7; 306 3; 329 0; 
 331 0; 347 0; 

Name: M000947_A152009-101-xxx_NA_487983,59_TRUE_MDN35_FAME_Phosphonoacetic acid (3TMS)
Synon: MST N: Phosphonoacetic acid (3TMS)
Synon: RI: 487983,59
Synon: RI MDN35 FAME: TRUE
Synon: MST: A152009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A152009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000947_NA_correct
Synon: METB N: Phosphonoacetate
Synon: METB N: phosphonoacetic acid
Synon: METB N: Phosphonoacetic acid
Synon: METB CAS: 4408-78-0
Synon: METB KEGG: C05682
Synon: METB InChI: InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
Synon: METB InChIKey: XUYJLQHKOGNDPB-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3062a25d-641b-4edc-9b54-dfe65c4d89ee.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H29O5PSi3
MW: 356,575
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 623
Num Peaks: 305
 70 40; 71 60; 72 193; 76 63; 77 226; 
 78 16; 79 29; 80 2; 81 2; 82 2; 
 83 12; 84 10; 85 29; 86 5; 88 23; 
 89 50; 90 15; 91 53; 92 9; 93 24; 
 94 3; 95 7; 96 6; 97 9; 98 9; 
 99 66; 100 10; 101 62; 102 20; 103 133; 
 104 25; 105 93; 106 19; 107 60; 108 7; 
 109 19; 110 6; 111 3; 112 1; 113 12; 
 114 2; 115 140; 116 41; 117 83; 118 25; 
 119 130; 120 23; 121 142; 122 15; 123 29; 
 124 3; 125 2; 126 1; 127 2; 128 6; 
 129 5; 130 9; 131 156; 132 30; 133 783; 
 134 109; 135 550; 136 69; 137 125; 138 12; 
 139 10; 140 1; 141 1; 142 0; 145 19; 
 146 4; 150 15; 151 80; 152 10; 153 18; 
 154 2; 155 1; 157 4; 158 1; 159 17; 
 160 3; 161 9; 162 3; 163 20; 164 5; 
 165 58; 166 11; 167 43; 168 6; 169 5; 
 170 1; 173 9; 174 3; 175 5; 176 4; 
 177 36; 178 10; 179 63; 180 14; 181 175; 
 182 31; 183 51; 184 10; 185 3; 186 1; 
 187 2; 188 1; 189 26; 190 11; 191 94; 
 192 23; 193 136; 194 29; 195 133; 196 25; 
 197 35; 198 6; 199 4; 200 2; 201 2; 
 202 4; 203 5; 204 3; 205 19; 206 5; 
 207 139; 208 31; 209 159; 210 54; 211 547; 
 212 88; 213 49; 214 5; 215 3; 216 1; 
 217 3; 218 1; 219 2; 220 2; 221 38; 
 222 12; 223 42; 224 95; 225 227; 226 47; 
 227 32; 228 5; 229 2; 230 1; 231 4; 
 232 1; 233 1; 234 1; 235 24; 236 6; 
 237 87; 238 42; 239 18; 240 6; 241 5; 
 242 2; 243 1; 244 1; 245 1; 246 1; 
 247 1; 248 1; 249 4; 250 8; 251 1000; 
 252 190; 253 154; 254 24; 255 15; 256 3; 
 257 2; 258 1; 259 0; 260 0; 261 0; 
 262 0; 263 0; 265 8; 266 3; 267 32; 
 268 8; 269 11; 270 4; 271 3; 272 1; 
 273 1; 274 0; 275 0; 276 0; 277 0; 
 278 0; 279 1; 280 0; 281 2; 282 1; 
 283 25; 284 10; 285 11; 286 4; 287 2; 
 288 1; 289 1; 290 1; 291 1; 292 1; 
 293 1; 294 1; 295 9; 296 5; 297 41; 
 298 25; 299 208; 300 66; 301 34; 302 8; 
 303 3; 304 1; 305 1; 306 1; 307 1; 
 308 1; 309 15; 310 10; 311 14; 312 51; 
 313 21; 314 11; 315 5; 316 3; 317 2; 
 318 2; 319 1; 320 1; 321 1; 322 1; 
 323 2; 324 8; 325 427; 326 148; 327 73; 
 328 19; 329 6; 330 2; 331 3; 332 4; 
 333 4; 334 4; 335 4; 336 4; 337 4; 
 338 2; 339 5; 340 17; 341 718; 342 211; 
 343 113; 344 23; 345 7; 346 1; 347 1; 
 348 1; 349 1; 350 1; 351 1; 352 1; 
 353 0; 354 0; 356 172; 357 49; 358 26; 
 359 5; 360 1; 361 0; 363 0; 365 0; 
 366 0; 367 0; 381 0; 382 0; 395 0; 
 412 0; 413 1; 414 0; 415 0; 416 0; 
 446 0; 448 0; 450 0; 466 0; 470 0; 
 483 0; 485 0; 487 0; 502 0; 504 0; 
 511 0; 523 0; 550 0; 581 0; 598 0; 

Name: M000034_A153001-101-xxx_NA_450628,06_PRED_MDN35_FAME_Proline, 4-hydroxy-, trans- (3TMS)
Synon: MST N: Proline, 4-hydroxy-, trans- (3TMS)
Synon: RI: 450628,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A153001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A153001-101-xxx_
Synon: MST SEL MASS: 230|140|304|158|332
Synon: METB: M000034_L-_preferred
Synon: METB N: (2S,4R)-4-hydroxy-2-pyrrolidinecarboxylic acid
Synon: METB N: (2S,4R)-4-Hydroxypyrrolidine-2-carboxylic acid
Synon: METB N: (2S,4R)-trans-4-hydroxyproline
Synon: METB N: (4R)-4-hydroxy-L-proline
Synon: METB N: delta-hydroxyproline
Synon: METB N: Hydroxy-L-proline
Synon: METB N: Hydroxyproline
Synon: METB N: Hyp
Synon: METB N: Hypro
Synon: METB N: L-4-Hydroxyproline
Synon: METB N: L-threo-4-hydroxyproline
Synon: METB N: Oxaceprol
Synon: METB N: Proline, 4-hydroxy-
Synon: METB N: trans-4-hydroxy-L-proline
Synon: METB N: trans-4-Hydroxy-L-proline
Synon: METB N: trans-4-Hydroxy-L-Proline
Synon: METB N: trans-4-Hydroxy-L-proline, L-, E-)
Synon: METB N: trans-Hydroxyproline
Synon: METB N: trans-L-Hydroxyproline
Synon: METB CAS: 51-35-4
Synon: METB KEGG: C01015
Synon: METB MAPMAN: Hydroxyproline
Synon: METB InChI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
Synon: METB InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000034_DL-_correct
Synon: METB N: (2S,4R)-4-hydroxy-2-pyrrolidinecarboxylic acid
Synon: METB N: (2S,4R)-4-Hydroxypyrrolidine-2-carboxylic acid
Synon: METB N: (2S,4R)-trans-4-hydroxyproline
Synon: METB N: (4R)-4-hydroxy-L-proline
Synon: METB N: delta-hydroxyproline
Synon: METB N: Hydroxy-L-proline
Synon: METB N: Hydroxyproline
Synon: METB N: Hyp
Synon: METB N: Hypro
Synon: METB N: L-4-Hydroxyproline
Synon: METB N: L-threo-4-hydroxyproline
Synon: METB N: Oxaceprol
Synon: METB N: Proline, 4-hydroxy-
Synon: METB N: trans-4-hydroxy-L-proline
Synon: METB N: trans-4-Hydroxy-L-proline
Synon: METB N: trans-4-Hydroxy-L-Proline
Synon: METB N: trans-4-Hydroxy-L-proline, L-, E-)
Synon: METB N: trans-Hydroxyproline
Synon: METB N: trans-L-Hydroxyproline
Synon: METB KEGG: C01015
Synon: METB MAPMAN: Hydroxyproline
Synon: METB InChI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)
Synon: METB InChIKey: PMMYEEVYMWASQN-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/94dc438f-2c3d-4b14-a5ab-58f48174bfd0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H33NO3Si3
MW: 347,674
CAS#: 7364-49-0
Comment: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 630
Num Peaks: 114
 70 28; 71 21; 72 66; 76 28; 77 42; 
 81 8; 82 6; 83 23; 84 30; 85 31; 
 86 32; 87 20; 88 7; 89 13; 93 8; 
 94 7; 95 5; 96 10; 97 15; 98 18; 
 99 23; 100 61; 101 66; 102 17; 103 25; 
 104 4; 105 10; 108 3; 110 8; 111 11; 
 112 16; 113 21; 114 15; 115 21; 116 23; 
 117 26; 118 5; 119 16; 121 4; 124 41; 
 125 8; 126 11; 127 10; 128 13; 129 42; 
 130 11; 131 53; 132 15; 133 106; 134 17; 
 135 10; 138 6; 139 16; 140 938; 141 149; 
 142 116; 143 21; 144 6; 145 5; 150 6; 
 152 5; 154 4; 156 13; 157 8; 158 24; 
 159 6; 160 3; 166 5; 168 4; 170 15; 
 171 4; 172 16; 173 5; 174 4; 175 11; 
 176 3; 177 5; 182 7; 183 5; 184 4; 
 186 4; 187 10; 188 33; 189 11; 190 4; 
 191 6; 192 4; 196 3; 198 4; 200 3; 
 202 5; 203 5; 214 35; 215 8; 216 13; 
 217 6; 218 6; 228 15; 229 6; 230 1000; 
 231 273; 232 136; 233 22; 234 6; 240 6; 
 244 5; 258 5; 259 3; 304 51; 305 22; 
 306 10; 332 37; 333 13; 334 7; 

Name: M000037_A153002-101-xxx_NA_507313,84_TRUE_MDN35_FAME_Pyroglutamic acid (2TMS)
Synon: MST N: Pyroglutamic acid (2TMS)
Synon: RI: 507313,84
Synon: RI MDN35 FAME: TRUE
Synon: MST: A153002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A153002-101-xxx_
Synon: MST SEL MASS: 156|258|230|140|273
Synon: METB: M000037_DL-_correct
Synon: METB N: (S)-(&#8722;)-2-Pyrrolidone-5-carboxylic acid
Synon: METB N: 2-pyrrolidone-5-carboxylic acid
Synon: METB N: 5-oxoproline
Synon: METB N: 5-oxopyrrolidine-2-carboxylic acid
Synon: METB N: 5-Pyrrolidone-2-carboxylic acid
Synon: METB N: DL-Pyroglutamic acid
Synon: METB N: Glp
Synon: METB N: L-Pyroglutamic acid
Synon: METB N: Pyroglutamate
Synon: METB N: Pyroglutamic acid
Synon: METB N: Pyroglutamic acid| Glutamine| Glutamic acid
Synon: METB CAS: 149-87-1
Synon: METB KEGG: C01879
Synon: METB MAPMAN: pyroglutamate
Synon: METB InChI: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
Synon: METB InChIKey: ODHCTXKNWHHXJC-UHFFFAOYSA-N
Synon: METB CLASS: Lactam
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4f0fa9b6-514f-4ff4-98cc-0009bc08eb80.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H23NO3Si2
MW: 273,477
CAS#: 213608-51-6
Comment: consensus spectrum of 21 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 631
Num Peaks: 59
 70 16; 71 10; 72 38; 76 9; 77 14; 
 80 4; 82 6; 83 7; 84 22; 85 16; 
 86 21; 87 8; 94 4; 98 6; 99 9; 
 100 17; 101 5; 102 5; 103 7; 105 3; 
 108 2; 110 5; 112 19; 113 7; 114 12; 
 115 8; 117 9; 119 3; 122 6; 126 3; 
 127 2; 128 2; 129 4; 131 17; 132 5; 
 133 31; 134 5; 135 3; 139 2; 140 23; 
 141 7; 142 7; 150 2; 154 8; 156 1000; 
 157 137; 158 47; 159 4; 174 3; 214 9; 
 215 2; 228 4; 230 72; 231 15; 232 13; 
 258 71; 259 15; 260 7; 273 3; 

Name: M000114_A153003-101-xxx_NA_452983,28_TRUE_MDN35_FAME_Butanoic acid, 4-amino- (3TMS)
Synon: MST N: Butanoic acid, 4-amino- (3TMS)
Synon: RI: 452983,28
Synon: RI MDN35 FAME: TRUE
Synon: MST: A153003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A153003-101-xxx_
Synon: MST SEL MASS: 174|304|216|246|100
Synon: METB: M000114_no_preferred
Synon: METB N: 4-aminobutanoic acid
Synon: METB N: 4-Aminobutanoic acid
Synon: METB N: 4-Aminobutyric acid
Synon: METB N: Aminobutyric acid
Synon: METB N: Butyric acid, 4-amino-
Synon: METB N: GABA
Synon: METB N: GABA|4-Aminobutanoic acid
Synon: METB N: GABA|4-Aminobutanoic acid|Piperidic acid
Synon: METB N: gamma-aminobutanoic acid
Synon: METB N: GAMMA-AMINO-BUTANOIC ACID
Synon: METB N: gamma-Aminobuttersaeure
Synon: METB N: gamma-aminobutyric acid
Synon: METB N: gamma-amino-n-butyric acid
Synon: METB N: gamma-Amino-n-butyric acid
Synon: METB N: gamma-Amino-n-Butyric Acid
Synon: METB N: omega-aminobutyric acid
Synon: METB N: piperidic acid
Synon: METB N: piperidinic acid
Synon: METB N: Piperidinic acid
Synon: METB CAS: 56-12-2
Synon: METB KEGG: C00334
Synon: METB MAPMAN: GABA
Synon: METB InChI: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
Synon: METB InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6777816a-975b-4b53-b039-3cb26d469c47.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H33NO2Si3
MW: 319,663
CAS#: 39508-23-1
Comment: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 632
Num Peaks: 85
 70 13; 71 10; 72 32; 76 15; 77 12; 
 83 16; 84 15; 85 18; 86 283; 87 33; 
 88 13; 89 8; 98 13; 99 20; 100 168; 
 101 30; 102 23; 103 12; 104 3; 105 5; 
 110 2; 112 14; 113 13; 114 28; 115 21; 
 116 25; 117 37; 118 8; 119 10; 127 3; 
 128 14; 129 15; 130 68; 131 57; 132 18; 
 133 83; 134 12; 135 8; 140 20; 142 74; 
 143 84; 144 27; 145 13; 146 24; 150 6; 
 151 2; 154 2; 156 40; 157 11; 158 16; 
 159 4; 160 4; 161 2; 170 4; 172 44; 
 173 10; 174 1000; 175 222; 176 100; 177 13; 
 186 4; 187 4; 188 3; 189 2; 198 2; 
 200 5; 204 4; 205 3; 214 21; 215 6; 
 216 93; 217 19; 218 9; 219 7; 220 3; 
 230 11; 231 3; 232 4; 246 53; 247 12; 
 248 5; 304 270; 305 80; 306 40; 307 8; 

Name: M000000_A153004-101-xxx_NA_472235,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 472235,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A153004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A153004-101-xxx_
Synon: MST SEL MASS: 244|259|103|201|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6e7e067d-7d6c-4ece-8961-d297f3858e42.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 633
Num Peaks: 61
 70 18; 71 47; 72 127; 76 22; 77 22; 
 78 18; 79 36; 81 15; 83 91; 84 25; 
 85 116; 89 95; 94 69; 95 33; 97 29; 
 99 91; 101 33; 103 1000; 104 91; 105 44; 
 111 84; 113 142; 115 36; 117 113; 119 22; 
 122 29; 125 36; 127 51; 129 29; 131 40; 
 133 295; 134 36; 135 25; 141 15; 142 33; 
 143 65; 146 15; 150 33; 151 15; 156 149; 
 157 109; 158 22; 159 15; 169 87; 171 15; 
 173 51; 177 69; 201 196; 202 36; 203 18; 
 215 138; 216 69; 217 33; 231 73; 232 18; 
 237 22; 244 865; 245 189; 246 80; 259 76; 
 260 15; 

Name: M000677_A153005-101-xxx_NA_515287,31_TRUE_MDN35_FAME_Cytosine (2TMS)
Synon: MST N: Cytosine (2TMS)
Synon: RI: 515287,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A153005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A153005-101-xxx_
Synon: MST SEL MASS: 240|254|170|98|125
Synon: METB: M000677_NA_preferred
Synon: METB N: 4-amino-2-hydroxypyrimidine
Synon: METB N: 4-Amino-2-hydroxypyrimidine
Synon: METB N: Cytosine
Synon: METB CAS: 71-30-7
Synon: METB KEGG: C00380
Synon: METB InChI: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
Synon: METB InChIKey: OPTASPLRGRRNAP-UHFFFAOYSA-N
Synon: METB CLASS: Pyrimidine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/66efa8ab-99cb-4ed0-a96a-567e3f8207c2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H21N3OSi2
MW: 255,465
CAS#: 18037-10-0
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 634
Num Peaks: 117
 70 164; 71 53; 72 187; 76 9; 78 20; 
 79 8; 81 11; 82 35; 83 18; 84 79; 
 85 40; 86 74; 87 11; 88 11; 89 7; 
 91 12; 92 3; 93 7; 94 13; 95 55; 
 96 21; 98 644; 99 100; 100 353; 101 69; 
 102 22; 103 14; 105 38; 109 16; 110 13; 
 111 14; 112 82; 113 150; 114 58; 115 21; 
 116 26; 117 28; 118 5; 119 3; 120 8; 
 123 22; 124 18; 125 167; 126 24; 127 20; 
 128 7; 130 107; 131 50; 132 26; 133 14; 
 134 4; 135 2; 136 6; 137 3; 138 10; 
 139 14; 140 16; 141 13; 142 7; 143 6; 
 144 3; 146 96; 150 37; 151 6; 152 21; 
 153 7; 154 7; 155 19; 157 18; 158 7; 
 159 2; 164 3; 166 11; 167 10; 168 68; 
 170 459; 171 89; 172 42; 173 8; 174 1; 
 180 4; 181 8; 182 58; 183 18; 184 16; 
 185 5; 186 2; 189 3; 194 3; 195 2; 
 197 36; 198 13; 199 6; 200 2; 208 3; 
 210 11; 211 6; 212 4; 213 12; 214 3; 
 215 3; 222 3; 224 32; 225 8; 226 4; 
 238 180; 240 916; 241 173; 242 68; 243 12; 
 244 3; 252 2; 254 1000; 255 407; 256 137; 
 257 32; 258 4; 

Name: M000572_A153006-101-xxx_NA_524320_TRUE_MDN35_FAME_Phenylpyruvic acid (1MEOX) (1TMS) BP
Synon: MST N: Phenylpyruvic acid (1MEOX) (1TMS) BP
Synon: RI: 524320
Synon: RI MDN35 FAME: TRUE
Synon: MST: A153006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A153006-101-xxx_
Synon: MST SEL MASS: 265|189|91|250|116
Synon: METB: M000572_no_preferred
Synon: METB N: 2-oxo-3-phenylpropanoic acid
Synon: METB N: 3-Phenyl-2-oxopropanoate
Synon: METB N: 3-phenyl-2-oxopropanoic acid
Synon: METB N: 3-PHENYLPYRUVIC ACID
Synon: METB N: alpha-Ketohydrocinnamic acid
Synon: METB N: alpha-oxo-benzenepropanoic acid
Synon: METB N: beta-phenylpyruvic acid
Synon: METB N: keto-Phenylpyruvate
Synon: METB N: keto-phenylpyruvic acid
Synon: METB N: Phenylbrenztraubensaeure
Synon: METB N: Phenylpyruvate
Synon: METB N: Phenylpyruvic acid
Synon: METB N: Pyruvic acid, 3-phenyl-
Synon: METB CAS: 156-06-9
Synon: METB KEGG: C00166
Synon: METB InChI: InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
Synon: METB InChIKey: BTNMPGBKDVTSJY-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9a849b4e-2201-4bdf-a571-203febc6403c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H19NO3Si
MW: 265,381
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 635
Num Peaks: 50
 70 28; 71 14; 72 38; 76 21; 77 56; 
 78 9; 79 4; 83 5; 84 68; 85 9; 
 86 4; 89 465; 90 183; 91 1000; 92 75; 
 93 4; 100 5; 102 5; 103 11; 104 3; 
 105 26; 106 1; 114 2; 116 361; 117 144; 
 118 16; 121 11; 122 5; 130 6; 131 3; 
 132 3; 133 8; 135 2; 142 2; 143 4; 
 144 4; 151 3; 174 10; 175 8; 176 3; 
 179 3; 189 147; 190 26; 191 8; 250 12; 
 251 2; 265 32; 266 7; 267 2; 429 0; 

Name: M000000_A153007-101-xxx_NA_474009,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 474009,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A153007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A153007-101-xxx_
Synon: MST SEL MASS: 232|144|306|349|204
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9694556c-4d67-4c78-89e1-c2615b4e37d6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 636
Num Peaks: 45
 71 226; 83 397; 85 201; 108 126; 111 126; 
 117 176; 144 226; 185 101; 192 101; 212 101; 
 230 101; 232 1000; 233 251; 234 126; 253 75; 
 285 101; 290 75; 317 75; 319 101; 332 101; 
 341 75; 347 101; 357 101; 363 75; 364 75; 
 367 75; 375 75; 387 75; 394 75; 396 75; 
 405 101; 431 75; 436 50; 448 75; 460 75; 
 465 75; 467 75; 473 75; 478 75; 495 75; 
 515 75; 523 50; 536 75; 561 50; 579 75; 

Name: M000737_A153009-101-xxx_NA_476505,97_PRED_MDN35_FAME_Dodecanoic acid methyl ester (FAME MIX)
Synon: MST N: Dodecanoic acid methyl ester (FAME MIX)
Synon: RI: 476505,97
Synon: RI MDN35 FAME: PRED
Synon: MST: A153009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A153009-101-xxx_
Synon: MST SEL MASS: 74|87|143|183|214
Synon: METB: M000737_n-_preferred
Synon: METB N: C12acidMeO
Synon: METB N: Dodecanoic acid methyl ester
Synon: METB N: Dodecanoic acid methyl ester (FAME MIX)
Synon: METB N: Dodecanoic acid methyl ester, n-
Synon: METB N: Dodecanoic acid, methyl ester
Synon: METB CAS: 111-82-0
Synon: METB InChI: InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3
Synon: METB InChIKey: UQDUPQYQJKYHQI-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/77730007-072e-4c8a-8b4b-886e9c44946c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H26O2
MW: 214,345
CAS#: 111-82-0
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 637
Num Peaks: 57
 70 33; 71 48; 72 5; 76 14; 77 8; 
 79 16; 80 4; 81 29; 82 12; 83 98; 
 84 52; 85 30; 87 1000; 88 87; 89 6; 
 93 9; 94 2; 95 24; 96 9; 97 64; 
 98 38; 99 7; 100 4; 101 90; 102 11; 
 107 4; 109 13; 110 4; 111 18; 112 7; 
 113 3; 115 61; 116 12; 121 2; 123 3; 
 125 6; 129 100; 130 12; 135 2; 138 4; 
 139 2; 140 6; 143 180; 144 17; 153 1; 
 157 40; 158 5; 163 1; 171 119; 172 13; 
 183 74; 184 9; 185 43; 186 6; 199 1; 
 214 29; 215 2; 

Name: M000013_A153010-101-xxx_NA_476136,78_PRED_MDN35_FAME_Asparagine (3TMS)
Synon: MST N: Asparagine (3TMS)
Synon: RI: 476136,78
Synon: RI MDN35 FAME: PRED
Synon: MST: A153010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A153010-101-xxx_
Synon: MST SEL MASS: 188|232|259|348|305
Synon: METB: M000013_DL-_correct
Synon: METB N: 2,4-diamino-4-oxobutanoic acid
Synon: METB N: 2-amino-3-carbamoylpropanoic acid
Synon: METB N: Asparagin
Synon: METB N: asparagina
Synon: METB N: asparagine
Synon: METB N: Asparagine
Synon: METB N: Butanoic acid, 2,4-diamino-4-oxo-
Synon: METB N: Hasp
Synon: METB N: Succinamic acid, 2-amino-
Synon: METB CAS: 2058-58-4
Synon: METB KEGG: C00152
Synon: METB MAPMAN: asparagine
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
Synon: METB InChIKey: DCXYFEDJOCDNAF-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dda2062e-3b23-4951-a50c-e60c17f66d71.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H32N2O3Si3
MW: 348,662
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 638
Num Peaks: 197
 70 196; 71 30; 72 221; 76 119; 77 68; 
 82 4; 83 9; 84 21; 85 4; 86 34; 
 87 17; 90 13; 95 9; 96 17; 98 21; 
 99 21; 100 221; 101 38; 102 38; 103 26; 
 105 4; 110 4; 111 4; 113 13; 114 43; 
 115 106; 116 230; 117 55; 118 43; 119 21; 
 122 4; 123 9; 125 17; 126 72; 127 34; 
 128 145; 129 43; 130 43; 131 183; 132 123; 
 133 149; 134 34; 135 9; 138 4; 140 4; 
 141 243; 142 162; 143 81; 144 281; 145 34; 
 150 30; 151 4; 153 13; 154 55; 155 4; 
 156 4; 157 9; 158 30; 159 51; 160 9; 
 163 26; 164 4; 167 4; 169 374; 170 60; 
 171 21; 172 17; 173 4; 174 85; 175 94; 
 176 26; 177 4; 185 34; 186 30; 187 9; 
 188 1000; 189 238; 190 600; 191 94; 192 47; 
 193 4; 198 4; 199 9; 200 4; 201 9; 
 202 77; 203 21; 204 17; 205 4; 206 149; 
 207 26; 208 13; 209 4; 211 4; 213 9; 
 214 21; 215 60; 216 51; 217 13; 218 187; 
 219 30; 220 17; 221 34; 222 9; 227 4; 
 228 4; 229 13; 230 13; 231 170; 232 574; 
 233 145; 234 60; 235 17; 237 9; 241 26; 
 242 166; 243 196; 244 47; 245 17; 246 9; 
 256 13; 257 17; 258 115; 259 179; 260 51; 
 261 9; 262 9; 265 4; 275 9; 277 47; 
 278 30; 280 9; 283 4; 287 4; 290 21; 
 291 13; 292 4; 296 4; 304 13; 305 217; 
 306 51; 307 30; 308 4; 313 4; 314 4; 
 316 17; 317 9; 318 4; 332 43; 333 106; 
 334 30; 335 13; 336 4; 345 4; 347 43; 
 348 145; 349 34; 350 13; 356 4; 358 4; 
 362 4; 369 4; 380 4; 384 4; 385 4; 
 387 4; 388 4; 389 4; 391 4; 393 4; 
 402 9; 406 4; 417 4; 420 4; 425 4; 
 430 4; 447 9; 452 4; 459 4; 461 4; 
 464 4; 467 4; 478 4; 482 4; 490 4; 
 491 4; 496 4; 503 4; 509 4; 518 9; 
 525 4; 531 4; 532 4; 535 4; 539 4; 
 544 4; 566 4; 

Name: M000264_A153011-101-xxx_NA_589399,94_TRUE_MDN35_FAME_Homoserine lactone, N-butanoyl-
Synon: MST N: Homoserine lactone, N-butanoyl-
Synon: RI: 589399,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A153011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A153011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000264_NA_correct
Synon: METB N: B000542
Synon: METB N: Homoserine lactone, N-butanoyl-
Synon: METB N: N-Butyryl-DL-homoserine lactone
Synon: METB CAS: 98426-48-3
Synon: METB KEGG: C11837
Synon: METB MAPMAN: N-Butyryl-homoserine lactone
Synon: METB InChI: InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)
Synon: METB InChIKey: VFFNZZXXTGXBOG-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e048768e-5ba0-47f4-984f-2decf94bc9b5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H13NO3
MW: 171,194
CAS#: 98426-48-3
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 639
Num Peaks: 65
 70 84; 71 1000; 72 154; 77 1; 78 4; 
 79 13; 80 6; 81 5; 82 13; 83 268; 
 84 137; 85 161; 86 31; 87 25; 88 8; 
 89 2; 94 2; 95 2; 96 14; 97 15; 
 98 50; 99 18; 100 119; 101 126; 102 72; 
 103 3; 104 0; 105 0; 106 0; 110 4; 
 112 13; 113 66; 114 12; 115 16; 122 0; 
 123 0; 124 1; 125 77; 126 41; 127 13; 
 128 31; 129 1; 138 7; 139 0; 140 1; 
 141 5; 142 6; 143 559; 144 38; 145 4; 
 153 31; 154 2; 156 4; 171 20; 193 0; 
 206 0; 209 0; 287 0; 296 0; 379 0; 
 418 0; 465 0; 500 0; 528 0; 598 0; 

Name: M000264_A153012-101-xxx_NA_531239_TRUE_MDN35_FAME_Homoserine lactone, N-butanoyl- (1TMS)
Synon: MST N: Homoserine lactone, N-butanoyl- (1TMS)
Synon: RI: 531239
Synon: RI MDN35 FAME: TRUE
Synon: MST: A153012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A153012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000264_NA_correct
Synon: METB N: B000542
Synon: METB N: Homoserine lactone, N-butanoyl-
Synon: METB N: N-Butyryl-DL-homoserine lactone
Synon: METB CAS: 98426-48-3
Synon: METB KEGG: C11837
Synon: METB MAPMAN: N-Butyryl-homoserine lactone
Synon: METB InChI: InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)
Synon: METB InChIKey: VFFNZZXXTGXBOG-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aceac76c-90ad-4f81-b943-384132a5d20d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H21NO3Si
MW: 243,375
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 640
Num Peaks: 157
 70 367; 71 827; 72 294; 76 107; 77 115; 
 78 17; 79 20; 80 148; 81 196; 82 77; 
 83 343; 84 140; 85 440; 86 253; 87 59; 
 88 23; 89 21; 90 7; 91 11; 92 7; 
 93 8; 94 140; 95 46; 96 201; 97 139; 
 98 109; 99 74; 100 356; 101 329; 102 159; 
 103 234; 104 27; 105 21; 106 5; 107 9; 
 108 34; 109 24; 110 241; 111 55; 112 139; 
 113 82; 114 129; 115 142; 116 567; 117 81; 
 118 29; 119 4; 120 1; 121 1; 122 2; 
 123 3; 124 14; 125 761; 126 110; 127 31; 
 128 237; 129 216; 130 1000; 131 163; 132 50; 
 133 6; 134 2; 135 1; 136 3; 137 1; 
 138 342; 139 32; 140 153; 141 112; 142 146; 
 143 122; 144 520; 145 79; 146 34; 150 1; 
 151 2; 152 29; 153 693; 154 189; 155 48; 
 156 657; 157 388; 158 189; 159 43; 160 16; 
 161 3; 163 1; 164 1; 165 1; 166 7; 
 167 4; 168 61; 169 16; 170 540; 171 167; 
 172 493; 173 356; 174 63; 175 16; 176 2; 
 177 1; 179 1; 180 1; 181 1; 182 13; 
 183 3; 184 461; 185 90; 186 52; 187 12; 
 188 5; 189 1; 191 0; 196 1; 197 2; 
 198 34; 199 11; 200 216; 201 50; 202 15; 
 203 2; 204 1; 209 0; 210 0; 211 1; 
 212 2; 213 2; 214 5; 215 378; 216 61; 
 217 20; 218 2; 219 1; 220 1; 225 1; 
 226 1; 227 1; 228 192; 229 34; 230 10; 
 238 0; 239 0; 242 1; 243 145; 244 26; 
 245 7; 261 0; 270 0; 321 0; 342 0; 
 387 0; 403 0; 416 0; 427 0; 494 0; 
 510 0; 554 0; 

Name: M000523_A153013-101-xxx_NA_480053,78_PRED_MDN35_FAME_Creatinine (2TMS)
Synon: MST N: Creatinine (2TMS)
Synon: RI: 480053,78
Synon: RI MDN35 FAME: PRED
Synon: MST: A153013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A153013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000523_NA_correct
Synon: METB N: 2-Amino-1-methyl-2-imidazolin-4-one
Synon: METB N: 2-Imino-1-methyl-imidazolidin-4-one
Synon: METB N: 2-Imino-N-methylhydantoin
Synon: METB N: Creatinine
Synon: METB N: Creatinine enol
Synon: METB N: Creatinine free base anhydrous
Synon: METB N: Imidazol-4-one, 2-amino-1,5-dihydro-1-methyl-, 4H-
Synon: METB CAS: 60-27-5
Synon: METB KEGG: C00791
Synon: METB InChI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
Synon: METB InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
Synon: METB CLASS: Amine (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/43fac4cf-d222-4401-81d9-502cedfaea3e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H23N3OSi2
MW: 257,480
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 641
Num Peaks: 152
 70 244; 71 503; 72 265; 76 61; 77 47; 
 78 24; 79 29; 80 2; 81 2; 82 9; 
 83 38; 84 170; 85 69; 86 125; 87 111; 
 88 56; 89 19; 90 6; 92 3; 95 3; 
 96 8; 97 3; 98 80; 99 1000; 100 771; 
 101 148; 102 78; 103 17; 105 3; 110 7; 
 111 49; 112 35; 113 103; 114 183; 115 611; 
 116 151; 117 56; 118 2; 119 0; 120 3; 
 124 0; 125 78; 126 56; 127 31; 128 293; 
 129 329; 130 167; 131 97; 132 41; 133 24; 
 135 2; 138 3; 139 167; 140 42; 141 59; 
 142 310; 143 371; 144 86; 145 9; 146 45; 
 151 0; 152 8; 153 13; 154 73; 155 14; 
 157 71; 158 48; 159 8; 160 1; 167 9; 
 168 191; 169 171; 170 67; 171 438; 172 135; 
 173 80; 174 14; 176 1; 181 0; 182 5; 
 183 41; 184 57; 185 48; 186 67; 187 373; 
 188 83; 189 18; 197 3; 198 2; 199 17; 
 200 24; 201 20; 202 0; 205 0; 212 2; 
 214 107; 215 50; 216 16; 217 1; 219 1; 
 220 1; 221 0; 225 1; 227 1; 240 26; 
 241 26; 242 573; 243 135; 244 45; 245 1; 
 247 0; 256 42; 257 942; 258 224; 259 92; 
 260 2; 283 3; 286 2; 309 1; 317 2; 
 324 1; 344 1; 347 2; 348 1; 372 3; 
 373 2; 375 1; 384 2; 391 0; 401 0; 
 409 0; 419 1; 430 2; 439 2; 449 1; 
 461 2; 467 1; 469 0; 474 0; 479 0; 
 515 1; 517 1; 520 1; 532 2; 535 1; 
 537 2; 544 1; 558 2; 571 0; 575 1; 
 589 0; 593 1; 

Name: M000948_A153014-101-xxx_NA_500324,12_TRUE_MDN35_FAME_Perillic acid (1TMS)
Synon: MST N: Perillic acid (1TMS)
Synon: RI: 500324,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A153014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A153014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000948_NA_correct
Synon: METB N: 4-(1-methylethenyl)-1-cyclohexene-1-carboxylic acid
Synon: METB N: 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid
Synon: METB N: 4-isopropenylcyclohex-1-enecarboxylic acid
Synon: METB N: perillic acid
Synon: METB N: Perillic acid
Synon: METB KEGG: C11924
Synon: METB InChI: InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)
Synon: METB InChIKey: CDSMSBUVCWHORP-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e97591e0-d18b-47db-8db3-645f825cbf79.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H22O2Si
MW: 238,398
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 642
Num Peaks: 163
 70 22; 71 27; 72 64; 76 107; 77 715; 
 78 204; 79 574; 80 126; 81 531; 82 45; 
 83 112; 84 21; 85 167; 86 24; 87 66; 
 88 8; 89 35; 90 52; 91 494; 92 330; 
 93 355; 94 106; 95 49; 96 57; 97 53; 
 98 29; 99 36; 100 5; 101 14; 102 14; 
 103 142; 104 51; 105 1000; 106 255; 107 153; 
 108 22; 109 35; 110 8; 111 237; 112 34; 
 113 19; 114 3; 115 45; 116 16; 117 173; 
 118 29; 119 193; 120 835; 121 230; 122 29; 
 123 50; 124 12; 125 14; 126 19; 127 13; 
 128 5; 129 121; 130 42; 131 87; 132 13; 
 133 291; 134 31; 135 93; 136 21; 137 68; 
 138 14; 139 9; 140 3; 141 6; 142 37; 
 143 53; 144 9; 145 42; 146 19; 150 32; 
 151 54; 152 11; 153 7; 154 4; 155 520; 
 156 85; 157 31; 158 24; 159 8; 160 2; 
 161 10; 162 2; 163 23; 164 5; 165 16; 
 166 12; 167 67; 168 15; 169 51; 170 17; 
 171 7; 172 2; 173 1; 174 0; 175 2; 
 176 1; 177 23; 178 10; 179 443; 180 87; 
 181 85; 182 25; 183 18; 184 4; 185 1; 
 186 1; 187 1; 188 0; 189 3; 190 1; 
 191 1; 192 1; 193 80; 194 108; 195 113; 
 196 36; 197 13; 198 3; 199 1; 200 0; 
 201 0; 202 0; 203 1; 204 0; 205 6; 
 206 2; 207 23; 208 6; 209 22; 210 52; 
 211 10; 212 3; 213 0; 214 0; 219 1; 
 220 1; 221 8; 222 24; 223 424; 224 79; 
 225 22; 226 3; 227 0; 228 0; 229 0; 
 237 3; 238 100; 239 20; 240 5; 241 1; 
 242 0; 243 0; 244 0; 255 0; 256 0; 
 257 0; 269 0; 271 0; 

Name: M000949_A153015-101-xxx_NA_560772,31_TRUE_MDN35_FAME_Imidazole-4-acetic acid, 1-methyl- (1TMS)
Synon: MST N: Imidazole-4-acetic acid, 1-methyl- (1TMS)
Synon: RI: 560772,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A153015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A153015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000949_NA_correct
Synon: METB N: Imidazole-4-acetic acid, 1-methyl-
Synon: METB KEGG: C05828
Synon: METB InChI: InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)
Synon: METB InChIKey: ZHCKPJGJQOPTLB-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d4ffae31-909c-4033-9648-907d723bef57.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H16N2O2Si
MW: 212,321
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 643
Num Peaks: 94
 70 41; 71 21; 72 102; 76 37; 77 45; 
 78 10; 79 13; 80 12; 81 50; 82 20; 
 83 24; 84 59; 85 40; 86 33; 87 5; 
 88 7; 89 4; 90 8; 91 1; 92 2; 
 93 48; 94 149; 95 1000; 96 191; 97 46; 
 98 68; 99 22; 100 31; 101 8; 103 2; 
 105 1; 107 6; 108 3; 109 47; 110 19; 
 111 14; 112 112; 113 18; 114 9; 115 3; 
 117 5; 121 4; 122 122; 123 559; 124 58; 
 125 27; 126 592; 127 81; 128 45; 130 3; 
 133 2; 134 1; 135 10; 136 2; 137 9; 
 138 5; 139 9; 140 37; 141 137; 142 274; 
 143 35; 151 5; 152 7; 153 512; 154 69; 
 155 16; 156 3; 157 1; 158 1; 160 2; 
 162 2; 163 1; 164 1; 165 4; 167 214; 
 168 824; 169 211; 170 42; 177 0; 181 3; 
 186 1; 190 1; 196 3; 197 606; 198 80; 
 199 24; 211 32; 212 394; 213 56; 214 15; 
 219 0; 227 0; 232 0; 346 0; 

Name: M000942_A153016-101-xxx_NA_481811,91_PRED_MDN35_FAME_Purine
Synon: MST N: Purine
Synon: RI: 481811,91
Synon: RI MDN35 FAME: PRED
Synon: MST: A153016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A153016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000942_NA_correct
Synon: METB N: 7H-purine
Synon: METB N: B001252
Synon: METB N: Purine
Synon: METB KEGG: C15587
Synon: METB InChI: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
Synon: METB InChIKey: KDCGOANMDULRCW-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1a6db7c2-2ea6-42e1-b6ec-c3cc62c53d21.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C5H4N4
MW: 120,112
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 644
Num Peaks: 325
 70 0; 71 6; 76 6; 77 11; 78 5; 
 79 1; 80 0; 83 1; 84 1; 87 1; 
 90 0; 91 4; 92 73; 93 281; 94 18; 
 98 0; 99 0; 103 0; 105 1; 106 0; 
 107 0; 113 0; 115 0; 116 0; 117 0; 
 118 0; 119 26; 120 1000; 121 73; 122 1; 
 123 1; 126 1; 127 1; 130 0; 132 0; 
 133 1; 134 1; 135 0; 136 0; 137 0; 
 138 0; 141 0; 142 0; 143 0; 144 0; 
 145 0; 146 0; 150 0; 151 0; 153 0; 
 154 1; 159 0; 162 0; 163 0; 164 0; 
 165 0; 166 0; 168 0; 173 0; 174 0; 
 175 0; 177 3; 178 0; 180 0; 181 0; 
 183 0; 184 0; 185 0; 186 0; 189 0; 
 190 0; 192 0; 193 0; 194 0; 195 0; 
 196 0; 197 0; 198 0; 199 0; 200 0; 
 202 0; 203 0; 205 0; 207 1; 208 0; 
 210 0; 212 0; 213 0; 215 0; 216 0; 
 217 0; 219 0; 224 0; 228 0; 229 0; 
 230 0; 231 0; 233 0; 234 0; 235 0; 
 236 0; 237 0; 238 0; 239 2; 241 0; 
 242 0; 243 0; 244 0; 245 0; 246 0; 
 249 0; 250 0; 253 0; 254 0; 255 0; 
 256 0; 258 0; 259 0; 261 0; 262 0; 
 263 0; 265 0; 267 0; 268 0; 269 0; 
 271 0; 272 0; 275 0; 279 0; 280 0; 
 281 0; 282 0; 283 0; 285 0; 286 0; 
 287 0; 291 0; 293 0; 294 0; 295 0; 
 296 0; 297 0; 298 0; 299 0; 300 0; 
 302 0; 303 0; 306 0; 307 0; 309 0; 
 312 0; 313 0; 315 0; 316 0; 317 0; 
 318 0; 319 0; 320 0; 322 0; 323 0; 
 325 0; 327 0; 328 0; 329 0; 331 0; 
 332 0; 333 0; 334 0; 335 0; 337 0; 
 338 0; 339 0; 340 0; 342 0; 343 0; 
 344 0; 345 0; 347 0; 348 0; 349 0; 
 350 0; 355 0; 358 0; 360 0; 362 0; 
 363 0; 364 0; 366 0; 367 0; 370 0; 
 374 0; 375 0; 376 0; 378 0; 379 0; 
 380 0; 381 0; 386 0; 387 0; 389 0; 
 391 0; 392 0; 393 0; 394 0; 397 0; 
 400 0; 402 0; 407 0; 408 0; 409 0; 
 411 0; 413 0; 414 0; 415 0; 416 0; 
 420 0; 422 0; 423 0; 424 0; 425 0; 
 427 0; 428 0; 429 0; 430 0; 432 0; 
 433 0; 436 0; 437 0; 438 0; 441 0; 
 442 0; 443 0; 444 0; 445 0; 446 0; 
 447 0; 448 0; 450 0; 451 0; 452 0; 
 453 0; 456 0; 457 0; 458 0; 459 0; 
 460 0; 462 0; 463 0; 464 0; 465 0; 
 467 0; 470 0; 473 0; 474 0; 475 0; 
 476 0; 478 0; 481 0; 482 0; 483 0; 
 486 0; 487 0; 489 0; 490 0; 491 0; 
 492 0; 493 0; 496 0; 498 0; 501 0; 
 507 0; 508 0; 513 0; 515 0; 516 0; 
 518 0; 520 0; 522 0; 524 0; 526 0; 
 527 0; 529 0; 531 0; 532 0; 533 0; 
 535 0; 536 0; 538 0; 541 0; 542 0; 
 544 0; 546 0; 547 0; 548 0; 549 0; 
 550 0; 551 0; 552 0; 553 0; 554 0; 
 556 0; 558 0; 559 0; 560 0; 561 0; 
 563 0; 567 0; 568 0; 571 0; 574 0; 
 577 0; 578 0; 579 0; 580 0; 581 0; 
 582 0; 585 0; 588 0; 589 0; 590 0; 
 591 0; 592 0; 594 0; 595 0; 600 0; 

Name: M000950_A153017-101-xxx_NA_516746,16_TRUE_MDN35_FAME_Quinazoline, 4-hydroxy- (1TMS)
Synon: MST N: Quinazoline, 4-hydroxy- (1TMS)
Synon: RI: 516746,16
Synon: RI MDN35 FAME: TRUE
Synon: MST: A153017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A153017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000950_NA_correct
Synon: METB N: 3H-Quinazolin-4-one
Synon: METB N: B000944
Synon: METB N: Quinazolin-4-ol
Synon: METB N: Quinazoline, 4-hydroxy-
Synon: METB InChI: InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
Synon: METB InChIKey: QMNUDYFKZYBWQX-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1a0a99d6-6c50-4acf-b136-c75c5568e7ac.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H14N2OSi
MW: 218,328
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 645
Num Peaks: 140
 70 99; 71 20; 72 93; 76 305; 77 134; 
 78 15; 79 18; 80 8; 81 8; 82 3; 
 83 6; 84 52; 85 11; 86 27; 87 31; 
 88 234; 89 59; 90 162; 91 46; 92 34; 
 93 16; 94 23; 95 15; 96 5; 97 1; 
 98 2; 99 13; 100 27; 101 55; 102 424; 
 103 52; 104 15; 105 20; 106 9; 107 6; 
 108 6; 109 2; 110 2; 111 0; 112 0; 
 113 0; 114 6; 115 10; 116 38; 117 32; 
 118 51; 119 23; 120 17; 121 32; 122 6; 
 123 2; 124 1; 125 0; 126 0; 127 1; 
 128 6; 129 202; 130 36; 131 10; 132 17; 
 133 12; 134 10; 135 10; 136 2; 137 1; 
 138 0; 139 0; 140 0; 141 1; 142 5; 
 143 19; 144 13; 145 18; 146 23; 150 1; 
 151 0; 152 0; 153 0; 154 0; 155 2; 
 156 2; 157 2; 158 4; 159 6; 160 29; 
 161 6; 162 5; 163 1; 164 0; 169 0; 
 170 2; 171 2; 172 3; 173 33; 174 8; 
 175 3; 176 30; 177 6; 178 1; 182 0; 
 183 0; 184 1; 185 3; 186 2; 187 27; 
 188 5; 189 3; 190 1; 191 0; 198 1; 
 199 22; 200 6; 201 5; 202 7; 203 643; 
 204 110; 205 31; 206 4; 207 1; 208 1; 
 209 1; 210 1; 211 1; 214 0; 215 2; 
 216 16; 217 1000; 218 393; 219 92; 220 18; 
 221 2; 222 0; 223 0; 233 0; 234 0; 
 235 0; 247 0; 248 0; 263 0; 264 0; 

Name: M000912_A153018-101-xxx_NA_469225,97_TRUE_MDN35_FAME_Norbornane-2-carboxylic acid, 2-amino- (2TMS) BP
Synon: MST N: Norbornane-2-carboxylic acid, 2-amino- (2TMS) BP
Synon: RI: 469225,97
Synon: RI MDN35 FAME: TRUE
Synon: MST: A153018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A153018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000912_NA_correct
Synon: METB N: 2-Amino-2-norbornane carboxylic acid
Synon: METB N: 2-Amino-2-norbornanecarboxylic acid
Synon: METB N: Norbornane-2-carboxylic acid, 2-amino-
Synon: METB CAS: 20448-79-7
Synon: METB InChI: InChI=1S/C8H13NO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4,9H2,(H,10,11)
Synon: METB InChIKey: MPUVBVXDFRDIPT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0359a3f1-f9ed-43bf-8c83-d8b84299f839.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H29NO2Si2
MW: 299,557
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 646
Num Peaks: 198
 70 15; 71 10; 72 25; 76 10; 77 22; 
 78 4; 79 16; 80 23; 81 19; 82 8; 
 83 8; 84 16; 85 12; 86 10; 87 7; 
 88 3; 89 4; 90 2; 91 20; 92 7; 
 93 27; 94 12; 95 9; 96 6; 97 6; 
 98 15; 99 9; 100 28; 101 5; 102 60; 
 103 14; 104 4; 105 6; 106 6; 107 4; 
 108 16; 109 15; 110 43; 111 9; 112 7; 
 113 9; 114 24; 115 17; 116 26; 117 15; 
 118 4; 119 6; 120 4; 121 4; 122 3; 
 123 5; 124 13; 125 6; 126 15; 127 5; 
 128 38; 129 9; 130 7; 131 25; 132 13; 
 133 38; 134 8; 135 5; 136 5; 137 4; 
 138 18; 139 19; 140 14; 141 5; 142 4; 
 143 6; 144 7; 145 2; 146 13; 150 8; 
 151 4; 152 13; 153 17; 154 9; 155 3; 
 156 4; 157 2; 158 3; 159 1; 160 1; 
 161 1; 162 1; 163 1; 164 2; 165 1; 
 166 18; 167 8; 168 4; 169 1; 170 1; 
 171 0; 172 6; 173 1; 174 2; 175 1; 
 176 1; 177 0; 178 0; 179 0; 180 6; 
 181 6; 182 1000; 183 172; 184 49; 185 7; 
 186 1; 187 1; 188 4; 189 1; 190 1; 
 191 0; 192 0; 193 0; 194 54; 195 12; 
 196 4; 197 1; 198 1; 199 0; 200 2; 
 201 1; 202 1; 203 0; 206 0; 208 1; 
 209 1; 210 2; 211 3; 212 2; 213 1; 
 214 2; 215 0; 216 4; 217 1; 218 1; 
 219 0; 220 0; 221 0; 224 1; 225 0; 
 226 2; 227 1; 228 2; 229 0; 230 1; 
 231 0; 232 2; 233 0; 234 0; 235 0; 
 238 0; 239 0; 240 5; 241 2; 242 1; 
 243 0; 244 1; 245 0; 246 0; 248 0; 
 249 0; 250 0; 253 0; 254 1; 255 0; 
 256 52; 257 15; 258 7; 259 1; 260 0; 
 264 0; 268 0; 269 0; 270 0; 272 0; 
 274 0; 275 0; 276 0; 283 0; 284 5; 
 285 1; 286 0; 291 0; 298 0; 299 1; 
 300 0; 322 0; 350 0; 362 0; 433 0; 
 512 0; 518 0; 561 0; 

Name: M000000_A153019-101-xxx_NA_473964,78_PRED_MDN35_FAME_Unknown#bth-pae-035
Synon: MST N: Unknown#bth-pae-035
Synon: RI: 473964,78
Synon: RI MDN35 FAME: PRED
Synon: MST: A153019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A153019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d9d10dbe-c3d6-4758-9611-3130f14769cf.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 647
Num Peaks: 70
 82 247; 126 41; 153 12; 163 92; 164 17; 
 165 8; 166 8; 190 33; 192 7; 199 18; 
 210 3; 212 8; 216 19; 217 11; 218 41; 
 221 34; 222 6; 223 4; 228 102; 242 6; 
 244 1000; 245 205; 246 231; 256 18; 262 3; 
 266 3; 271 4; 272 32; 273 7; 287 3; 
 290 26; 296 3; 302 23; 303 7; 304 4; 
 305 17; 306 6; 307 4; 318 67; 319 21; 
 320 12; 321 3; 324 1; 336 3; 346 101; 
 347 30; 348 15; 349 6; 352 1; 361 12; 
 362 6; 363 3; 364 1; 366 1; 380 1; 
 388 1; 393 1; 420 1; 422 1; 429 1; 
 444 1; 460 1; 464 1; 466 1; 484 1; 
 498 1; 506 1; 520 1; 555 1; 559 1; 

Name: M000454_A154001-101-xxx_NA_443188,31_TRUE_MDN35_FAME_Erythronic acid (4TMS)
Synon: MST N: Erythronic acid (4TMS)
Synon: RI: 443188,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A154001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A154001-101-xxx_
Synon: MST SEL MASS: 292|220|117|319|205
Synon: METB: M000454_NA_correct
Synon: METB N: (2R,3R)-2,3,4-trihydroxybutanoic acid
Synon: METB N: Butanoic acid, 2,3,4-trihydroxy-, (2R,3R)-rel-
Synon: METB N: D-erythronic acid
Synon: METB N: Erythronic acid
Synon: METB KEGG: C01620
Synon: METB InChI: InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1
Synon: METB InChIKey: JPIJQSOTBSSVTP-PWNYCUMCSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d38a9ed2-81ad-43c6-aeb2-9abc15999412.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H40O5Si4
MW: 424,828
CAS#: NA
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 650
Num Peaks: 61
 70 208; 71 103; 72 165; 76 52; 83 105; 
 85 87; 88 29; 89 125; 99 39; 101 92; 
 102 456; 103 614; 104 75; 105 45; 113 34; 
 115 69; 117 864; 118 84; 119 81; 129 187; 
 130 398; 131 236; 132 55; 133 442; 134 55; 
 135 39; 143 154; 144 29; 145 28; 150 29; 
 163 32; 177 99; 178 18; 189 113; 190 26; 
 191 37; 203 39; 204 81; 205 594; 206 113; 
 207 99; 217 483; 218 97; 219 58; 220 672; 
 221 262; 222 86; 223 21; 245 72; 246 20; 
 277 29; 291 93; 292 1000; 293 284; 294 136; 
 295 33; 319 67; 320 21; 321 15; 379 24; 
 409 28; 

Name: M000036_A154002-101-xxx_NA_477506,88_PRED_MDN35_FAME_Glutamic acid (2TMS)
Synon: MST N: Glutamic acid (2TMS)
Synon: RI: 477506,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A154002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A154002-101-xxx_
Synon: MST SEL MASS: 174|276|158|230|84
Synon: METB: M000036_DL-_correct
Synon: METB N: (2S)-2-aminopentanedioic acid
Synon: METB N: (S)-2-Aminoglutaric acid|(S)-2-Aminopentanedioic acid
Synon: METB N: (S)-2-aminopentanedioic acid
Synon: METB N: (S)-2-Aminopentanedioic acid
Synon: METB N: (S)-glutamic acid
Synon: METB N: 2-Aminoglutaric acid
Synon: METB N: 2-aminopentanedioic acid
Synon: METB N: acide glutamique
Synon: METB N: acido glutamico
Synon: METB N: acidum glutamicum
Synon: METB N: E
Synon: METB N: Glu
Synon: METB N: glutamic acid
Synon: METB N: Glutamic acid
Synon: METB N: GLUTAMIC ACID
Synon: METB N: Glutaminic acid
Synon: METB N: Glutaminsaeure
Synon: METB N: Glutaric acid, 2-amino-
Synon: METB N: L-glutamic acid
Synon: METB N: L-Glutamic acid
Synon: METB N: L-Glutaminic acid
Synon: METB N: L-Glutaminsaeure
Synon: METB N: Pentanedioic acid, 2-amino-
Synon: METB CAS: 138-16-9
Synon: METB KEGG: C00025
Synon: METB MAPMAN: glutamate
Synon: METB InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
Synon: METB InChIKey: WHUUTDBJXJRKMK-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000036_L-_preferred
Synon: METB N: (2S)-2-aminopentanedioic acid
Synon: METB N: (S)-2-Aminoglutaric acid|(S)-2-Aminopentanedioic acid
Synon: METB N: (S)-2-aminopentanedioic acid
Synon: METB N: (S)-2-Aminopentanedioic acid
Synon: METB N: (S)-glutamic acid
Synon: METB N: 2-Aminoglutaric acid
Synon: METB N: 2-aminopentanedioic acid
Synon: METB N: acide glutamique
Synon: METB N: acido glutamico
Synon: METB N: acidum glutamicum
Synon: METB N: E
Synon: METB N: Glu
Synon: METB N: glutamic acid
Synon: METB N: Glutamic acid
Synon: METB N: GLUTAMIC ACID
Synon: METB N: Glutaminic acid
Synon: METB N: Glutaminsaeure
Synon: METB N: Glutaric acid, 2-amino-
Synon: METB N: L-glutamic acid
Synon: METB N: L-Glutamic acid
Synon: METB N: L-Glutaminic acid
Synon: METB N: L-Glutaminsaeure
Synon: METB N: Pentanedioic acid, 2-amino-
Synon: METB CAS: 56-86-0
Synon: METB KEGG: C00025
Synon: METB MAPMAN: glutamate
Synon: METB InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
Synon: METB InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0929c255-892a-4196-b906-54a5d809fa72.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H25NO4Si2
MW: 291,492
CAS#: NA
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 651
Num Peaks: 84
 70 8; 71 4; 72 42; 76 46; 77 31; 
 82 3; 83 17; 84 1000; 85 54; 86 11; 
 87 13; 88 10; 89 8; 90 2; 91 7; 
 93 4; 95 2; 98 4; 99 4; 100 7; 
 101 14; 102 9; 103 18; 104 2; 105 2; 
 112 8; 113 3; 114 6; 115 6; 116 26; 
 117 22; 118 4; 119 2; 124 1; 126 1; 
 128 6; 129 25; 130 33; 131 23; 132 5; 
 133 19; 134 4; 135 2; 140 35; 141 6; 
 142 9; 143 3; 144 11; 145 13; 146 20; 
 150 2; 154 1; 156 95; 157 19; 158 183; 
 159 27; 160 12; 161 1; 168 1; 172 3; 
 173 20; 174 435; 175 56; 176 18; 177 1; 
 185 2; 186 72; 187 9; 188 3; 201 16; 
 202 3; 214 2; 230 39; 231 8; 232 3; 
 246 2; 248 16; 249 3; 250 1; 258 7; 
 259 2; 276 40; 277 8; 278 3; 

Name: M000468_A154005-101-xxx_NA_483240,06_PRED_MDN35_FAME_Glutaric acid, 3-oxo- (1MEOX) (2TMS)
Synon: MST N: Glutaric acid, 3-oxo- (1MEOX) (2TMS)
Synon: RI: 483240,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A154005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A154005-101-xxx_
Synon: MST SEL MASS: 229|304|139|319|214
Synon: METB: M000468_no_preferred
Synon: METB N: 1,3-Dicarboxyacetone
Synon: METB N: 3-Oxopentanedioicacid
Synon: METB N: beta-Ketoglutaric acid
Synon: METB N: Glutaric acid, 3-oxo-
Synon: METB CAS: 542-05-2
Synon: METB MAPMAN: 3-Oxoglutarate
Synon: METB InChI: InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)
Synon: METB InChIKey: OXTNCQMOKLOUAM-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d03c71a8-e292-4cb3-8ffb-bac4543b3e36.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H25NO5Si2
MW: 319,502
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 652
Num Peaks: 137
 70 131; 71 32; 72 354; 76 109; 77 74; 
 78 8; 79 9; 80 40; 81 76; 82 147; 
 83 41; 84 124; 85 71; 86 254; 87 51; 
 88 99; 89 1000; 90 84; 91 59; 92 5; 
 93 14; 94 4; 95 5; 96 15; 97 24; 
 98 274; 99 94; 100 72; 101 160; 102 58; 
 103 78; 104 20; 105 16; 107 3; 108 8; 
 110 12; 111 19; 112 192; 113 236; 114 135; 
 115 49; 116 316; 117 159; 118 30; 119 22; 
 120 4; 124 8; 125 4; 126 37; 127 15; 
 128 95; 129 46; 130 20; 131 66; 132 16; 
 133 126; 134 14; 135 11; 139 513; 140 122; 
 141 14; 142 40; 143 35; 144 262; 145 32; 
 146 20; 150 14; 151 4; 154 14; 155 7; 
 156 26; 157 17; 158 10; 159 14; 160 4; 
 161 4; 162 10; 163 77; 164 13; 165 7; 
 170 27; 171 15; 172 58; 173 22; 174 11; 
 175 4; 176 13; 177 7; 182 7; 183 13; 
 184 4; 186 14; 187 9; 188 13; 189 23; 
 190 7; 191 3; 197 69; 198 17; 199 5; 
 200 10; 201 16; 202 17; 203 4; 204 17; 
 205 10; 206 3; 214 186; 215 24; 216 14; 
 217 4; 220 4; 221 14; 228 7; 229 646; 
 230 118; 231 33; 232 9; 244 58; 245 15; 
 246 7; 258 4; 260 10; 261 3; 272 16; 
 273 21; 274 9; 275 26; 276 9; 277 3; 
 304 151; 305 30; 306 12; 307 3; 319 21; 
 320 5; 321 2; 

Name: M000912_A154006-101-xxx_NA_477139,31_TRUE_MDN35_FAME_Norbornane-2-carboxylic acid, 2-amino- (2TMS) MP
Synon: MST N: Norbornane-2-carboxylic acid, 2-amino- (2TMS) MP
Synon: RI: 477139,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A154006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A154006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000912_NA_correct
Synon: METB N: 2-Amino-2-norbornane carboxylic acid
Synon: METB N: 2-Amino-2-norbornanecarboxylic acid
Synon: METB N: Norbornane-2-carboxylic acid, 2-amino-
Synon: METB CAS: 20448-79-7
Synon: METB InChI: InChI=1S/C8H13NO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4,9H2,(H,10,11)
Synon: METB InChIKey: MPUVBVXDFRDIPT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3d2d1a02-053e-4c22-aa4c-0104c98a3727.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H29NO2Si2
MW: 299,557
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 653
Num Peaks: 228
 70 18; 71 13; 72 42; 76 12; 77 22; 
 78 4; 79 16; 80 35; 81 32; 82 14; 
 83 13; 84 24; 85 18; 86 18; 87 9; 
 88 5; 89 5; 90 5; 91 27; 92 9; 
 93 44; 94 18; 95 17; 96 12; 97 10; 
 98 25; 99 13; 100 45; 101 10; 102 97; 
 103 21; 104 5; 105 10; 106 13; 107 6; 
 108 30; 109 26; 110 64; 111 15; 112 13; 
 113 16; 114 44; 115 31; 116 40; 117 29; 
 118 7; 119 11; 120 7; 121 9; 122 6; 
 123 8; 124 23; 125 9; 126 27; 127 8; 
 128 79; 129 17; 130 12; 131 41; 132 24; 
 133 73; 134 13; 135 8; 136 12; 137 8; 
 138 41; 139 44; 140 33; 141 12; 142 10; 
 143 11; 144 13; 145 4; 146 28; 150 17; 
 151 8; 152 33; 153 50; 154 24; 155 8; 
 156 7; 157 4; 158 6; 159 3; 160 3; 
 161 2; 162 1; 163 2; 164 4; 165 3; 
 166 45; 167 22; 168 9; 169 2; 170 2; 
 171 1; 172 10; 173 2; 174 4; 175 1; 
 176 1; 177 0; 178 1; 179 1; 180 4; 
 181 6; 182 1000; 183 152; 184 34; 186 2; 
 187 2; 188 3; 189 2; 190 2; 191 2; 
 192 2; 193 2; 194 94; 195 21; 196 8; 
 197 2; 198 3; 199 2; 200 5; 201 3; 
 202 3; 203 2; 204 2; 205 2; 206 1; 
 207 1; 208 7; 209 3; 210 8; 211 8; 
 212 6; 213 2; 214 6; 215 2; 216 14; 
 217 4; 218 4; 219 4; 220 1; 221 1; 
 222 1; 223 1; 224 5; 225 2; 226 9; 
 227 3; 228 5; 229 2; 230 2; 231 1; 
 232 9; 233 2; 234 1; 235 0; 236 0; 
 237 0; 238 0; 239 1; 240 16; 241 7; 
 242 4; 243 1; 244 8; 245 2; 246 1; 
 247 0; 248 0; 249 0; 250 0; 251 0; 
 252 0; 253 1; 254 3; 255 2; 256 210; 
 257 61; 258 36; 259 8; 260 2; 261 0; 
 262 0; 263 0; 264 0; 265 0; 266 0; 
 267 0; 268 1; 269 1; 270 4; 271 2; 
 272 1; 273 0; 274 0; 275 0; 276 0; 
 277 0; 278 0; 279 0; 280 0; 281 0; 
 282 1; 283 1; 284 41; 285 11; 286 4; 
 287 1; 288 0; 289 0; 290 0; 291 0; 
 292 0; 293 0; 298 1; 299 5; 300 1; 
 301 0; 304 0; 305 0; 306 0; 307 0; 
 309 0; 321 0; 322 0; 

Name: M000571_A154007-101-xxx_NA_486148,94_PRED_MDN35_FAME_Glutaric acid, 2-oxo- (1MEOX) (2TMS) BP
Synon: MST N: Glutaric acid, 2-oxo- (1MEOX) (2TMS) BP
Synon: RI: 486148,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A154007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A154007-101-xxx_
Synon: MST SEL MASS: 198|288|304|186|229
Synon: METB: M000571_no_preferred
Synon: METB N: 2- Oxopentanedioic acid
Synon: METB N: 2-Ketoglutaric acid
Synon: METB N: 2-Oxoglutarate
Synon: METB N: 2-oxoglutaric acid
Synon: METB N: 2-Oxoglutaric acid
Synon: METB N: 2-oxopentanedioic acid
Synon: METB N: alpha- Ketoglutaric acid
Synon: METB N: alpha-Ketoglutaric acid
Synon: METB N: Glutaric acid, 2-oxo-
Synon: METB N: Oxoglutaric acid
Synon: METB CAS: 328-50-7
Synon: METB KEGG: C00026
Synon: METB MAPMAN: 2-Oxoglutarate
Synon: METB InChI: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
Synon: METB InChIKey: KPGXRSRHYNQIFN-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ae6f9b5c-6ab2-4e4b-96b6-3be76b40fb84.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H25NO5Si2
MW: 319,502
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 654
Num Peaks: 305
 70 66; 71 34; 72 147; 76 153; 77 105; 
 78 6; 79 5; 80 22; 81 15; 82 123; 
 83 13; 84 166; 85 33; 86 31; 87 13; 
 88 13; 89 1000; 90 83; 91 54; 92 5; 
 93 10; 94 1; 95 2; 96 2; 97 3; 
 98 15; 99 14; 100 29; 101 21; 102 18; 
 103 42; 104 4; 105 11; 106 0; 107 1; 
 108 1; 109 6; 110 6; 111 7; 112 175; 
 113 16; 114 4; 115 32; 116 8; 117 25; 
 118 4; 119 28; 120 2; 121 1; 124 0; 
 125 9; 126 100; 127 20; 128 22; 129 43; 
 130 9; 131 23; 132 5; 133 67; 134 10; 
 135 7; 136 1; 137 0; 138 2; 139 1; 
 140 2; 141 0; 142 5; 143 8; 144 3; 
 145 5; 146 1; 150 6; 151 1; 152 1; 
 153 2; 154 59; 155 12; 156 269; 157 36; 
 158 16; 159 3; 160 1; 161 6; 162 1; 
 163 17; 164 2; 165 1; 168 0; 169 0; 
 170 126; 171 22; 172 23; 173 8; 174 3; 
 175 0; 176 0; 177 0; 181 0; 182 12; 
 183 6; 184 9; 185 1; 186 22; 187 3; 
 188 3; 189 0; 190 1; 191 0; 192 0; 
 193 0; 194 0; 195 0; 196 0; 197 1; 
 198 339; 199 53; 200 20; 201 23; 202 77; 
 203 12; 204 4; 205 1; 206 0; 208 0; 
 209 0; 210 0; 211 0; 212 0; 213 0; 
 214 1; 215 0; 216 2; 217 1; 218 1; 
 219 1; 220 0; 227 0; 228 1; 229 55; 
 230 10; 231 3; 232 0; 236 0; 237 0; 
 238 0; 240 0; 242 0; 243 1; 244 29; 
 245 7; 246 3; 247 0; 248 0; 249 0; 
 254 0; 257 0; 258 0; 259 0; 260 1; 
 261 0; 262 0; 264 0; 266 0; 269 0; 
 271 0; 272 4; 273 1; 274 1; 275 0; 
 276 25; 277 9; 278 3; 279 0; 280 0; 
 282 0; 283 0; 287 0; 288 60; 289 17; 
 290 6; 291 0; 292 0; 293 1; 297 0; 
 299 0; 304 40; 305 9; 306 4; 307 0; 
 309 0; 310 0; 311 0; 312 0; 315 0; 
 316 0; 319 3; 320 0; 321 1; 322 0; 
 323 0; 324 0; 325 0; 326 0; 329 0; 
 333 0; 335 0; 336 0; 340 0; 341 0; 
 342 0; 345 0; 348 0; 352 0; 355 0; 
 358 0; 360 0; 362 0; 367 0; 368 0; 
 370 0; 373 0; 374 0; 377 0; 384 0; 
 386 0; 387 0; 394 0; 395 0; 396 0; 
 398 0; 401 0; 403 0; 405 0; 406 0; 
 408 0; 409 0; 411 0; 418 0; 420 0; 
 422 0; 427 0; 431 0; 447 0; 450 0; 
 454 0; 456 0; 457 0; 458 0; 464 1; 
 467 0; 468 0; 470 0; 473 0; 475 0; 
 480 0; 481 0; 482 0; 484 0; 491 0; 
 492 0; 498 0; 499 0; 500 0; 503 0; 
 506 0; 508 0; 512 0; 515 0; 516 0; 
 517 0; 518 0; 521 0; 531 0; 532 0; 
 537 0; 539 0; 541 0; 544 0; 545 0; 
 553 0; 555 0; 556 0; 557 0; 558 0; 
 559 0; 561 0; 563 0; 564 0; 567 0; 
 569 0; 571 0; 572 0; 573 0; 578 0; 
 582 0; 583 0; 584 0; 585 0; 590 0; 
 591 0; 594 0; 596 0; 597 0; 600 0; 

Name: M000849_A154008-101-xxx_NA_460909,88_TRUE_MDN35_FAME_Phenol, 2-amino- (3TMS)
Synon: MST N: Phenol, 2-amino- (3TMS)
Synon: RI: 460909,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A154008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A154008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000849_no_correct
Synon: METB N: 2-Aminobenzenol
Synon: METB N: 2-aminophenol
Synon: METB N: 2-Aminophenol
Synon: METB N: 2-Hydroxyaniline
Synon: METB N: o-Aminophenol
Synon: METB N: o-hydroxyaniline
Synon: METB N: Pestanal
Synon: METB N: Phenol, 2-amino-
Synon: METB CAS: 95-55-6
Synon: METB KEGG: C01987
Synon: METB InChI: InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
Synon: METB InChIKey: CDAWCLOXVUBKRW-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d9a751be-5611-4384-857a-6c0bb1f78593.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H31NOSi3
MW: 325,670
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 655
Num Peaks: 131
 70 27; 71 10; 72 21; 76 4; 77 15; 
 79 6; 83 9; 84 19; 85 8; 86 7; 
 87 6; 90 2; 91 17; 92 5; 93 8; 
 94 2; 95 6; 100 26; 101 7; 102 7; 
 103 12; 104 4; 105 17; 106 10; 107 7; 
 109 4; 110 1; 111 3; 113 3; 114 1; 
 115 5; 116 3; 117 16; 118 13; 119 15; 
 120 10; 121 14; 122 1; 123 1; 127 0; 
 129 1; 130 11; 131 34; 132 16; 133 15; 
 134 19; 135 35; 136 11; 137 4; 138 0; 
 143 1; 145 4; 146 18; 150 33; 151 5; 
 152 1; 156 0; 158 1; 160 6; 161 2; 
 162 18; 163 4; 164 13; 165 8; 166 2; 
 167 1; 174 2; 176 5; 177 2; 178 18; 
 179 14; 180 5; 181 2; 188 4; 189 0; 
 190 8; 191 3; 192 18; 193 12; 194 12; 
 195 4; 196 1; 198 0; 202 2; 203 1; 
 204 9; 205 5; 206 17; 207 7; 208 8; 
 209 2; 210 0; 212 0; 218 16; 219 6; 
 220 42; 221 19; 222 1000; 223 218; 224 88; 
 225 12; 226 1; 227 1; 235 1; 236 5; 
 237 24; 238 7; 239 2; 240 1; 242 0; 
 250 1; 252 1; 253 6; 254 1; 255 1; 
 257 0; 264 2; 268 1; 271 0; 278 0; 
 280 1; 295 0; 308 1; 310 81; 311 29; 
 312 13; 313 2; 325 44; 326 14; 327 6; 
 328 0; 

Name: M000951_A154009-101-xxx_NA_574082,06_TRUE_MDN35_FAME_1,4-Naphthoquinone, 2-methyl-
Synon: MST N: 1,4-Naphthoquinone, 2-methyl-
Synon: RI: 574082,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A154009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A154009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000951_NA_correct
Synon: METB N: 1,4-Naphthoquinone, 2-methyl-
Synon: METB N: 2-methyl-1,4-naphthalenedione
Synon: METB N: 2-Methyl-1,4-naphthochinon
Synon: METB N: 2-Methyl-1,4-naphthoquinone
Synon: METB N: 2-methylnaphthalene-1,4-dione
Synon: METB N: B000004
Synon: METB N: menadione
Synon: METB N: Vitamin K3
Synon: METB KEGG: C05377
Synon: METB InChI: InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
Synon: METB InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/03aae1e9-b215-45af-976c-91e61894a467.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H8O2
MW: 172,180
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 656
Num Peaks: 108
 71 22; 72 19; 76 1000; 77 212; 78 19; 
 79 11; 80 1; 84 7; 85 23; 86 46; 
 87 53; 88 32; 89 142; 90 17; 91 5; 
 92 1; 93 1; 94 1; 95 1; 97 3; 
 98 21; 99 5; 100 3; 101 48; 102 13; 
 103 7; 104 805; 105 236; 106 16; 108 1; 
 109 4; 110 3; 111 2; 113 22; 114 25; 
 115 798; 116 711; 117 70; 118 6; 119 2; 
 120 1; 122 0; 125 1; 126 6; 127 9; 
 128 7; 129 44; 130 7; 131 9; 132 12; 
 133 6; 137 1; 138 1; 139 1; 141 1; 
 142 0; 143 26; 144 258; 145 34; 146 3; 
 150 0; 155 1; 157 9; 158 2; 159 1; 
 160 1; 170 1; 171 20; 172 778; 173 97; 
 174 19; 175 2; 179 1; 186 0; 187 0; 
 188 0; 190 0; 199 0; 200 0; 201 1; 
 202 0; 213 0; 214 1; 271 1; 272 0; 
 345 0; 351 0; 357 0; 360 0; 362 0; 
 380 0; 381 1; 384 0; 391 0; 402 0; 
 417 0; 418 0; 447 0; 451 0; 452 0; 
 467 0; 492 0; 528 1; 537 0; 539 0; 
 568 0; 580 1; 591 0; 

Name: M001202_A154014-101-xxx_NA_486175,06_PRED_MDN35_FAME_Methyl 3,6-anhydro-alpha-D-galactopyranoside (2TMS)
Synon: MST N: Methyl 3,6-anhydro-alpha-D-galactopyranoside (2TMS)
Synon: RI: 486175,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A154014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A154014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001202_NA_correct
Synon: METB N: Methyl 3,6-anhydro-α-D-galactopyranoside
Synon: METB InChI: InChI=1S/C7H12O5/c1-10-7-5(9)6-4(8)3(12-7)2-11-6/h3-9H,2H2,1H3/t3-,4-,5-,6?,7+/m1/s1
Synon: METB InChIKey: LYLSUYCOHWVOFS-AQWYAALZSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2312c03f-0cf4-4992-89d3-809dd60c3bed.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H28O5Si2
MW: 320,530
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 657
Num Peaks: 255
 70 14; 71 41; 72 38; 76 29; 77 30; 
 78 2; 79 2; 80 1; 81 48; 82 4; 
 83 9; 84 4; 85 36; 86 11; 87 20; 
 88 8; 89 295; 90 25; 91 20; 92 2; 
 93 3; 94 2; 95 4; 96 2; 97 13; 
 98 7; 99 53; 100 9; 101 244; 102 27; 
 103 72; 104 7; 105 14; 106 2; 107 3; 
 108 1; 109 16; 110 2; 111 33; 112 6; 
 113 29; 114 12; 115 24; 116 130; 117 102; 
 118 15; 119 14; 120 1; 121 1; 122 0; 
 123 1; 124 1; 125 8; 126 2; 127 27; 
 128 5; 129 1000; 130 120; 131 95; 132 11; 
 133 73; 134 9; 135 6; 136 1; 137 1; 
 138 0; 139 4; 140 3; 141 9; 142 15; 
 143 69; 144 12; 145 15; 146 29; 150 2; 
 151 1; 152 0; 153 3; 154 1; 155 54; 
 156 12; 157 51; 158 8; 159 17; 160 2; 
 161 4; 162 1; 163 7; 164 1; 165 1; 
 166 0; 167 1; 168 0; 169 10; 170 5; 
 171 12; 172 4; 173 9; 174 3; 175 2; 
 176 0; 177 3; 178 1; 179 0; 180 0; 
 181 0; 182 0; 183 17; 184 3; 185 17; 
 186 3; 187 6; 188 1; 189 32; 190 7; 
 191 5; 192 1; 193 0; 194 0; 195 0; 
 196 0; 197 1; 198 0; 199 3; 200 1; 
 201 3; 202 1; 203 1; 204 135; 205 26; 
 206 11; 207 2; 208 0; 209 0; 210 0; 
 211 0; 212 0; 213 1; 214 0; 215 21; 
 216 5; 217 538; 218 115; 219 50; 220 7; 
 221 1; 222 0; 223 0; 224 0; 227 0; 
 228 0; 229 2; 230 10; 231 4; 232 2; 
 233 2; 234 0; 235 0; 236 0; 239 0; 
 240 0; 241 0; 243 5; 244 1; 245 8; 
 246 4; 247 2; 248 0; 249 0; 255 0; 
 256 0; 257 1; 258 0; 259 3; 260 1; 
 261 1; 262 0; 263 0; 269 0; 270 0; 
 271 0; 272 0; 273 6; 274 2; 275 1; 
 276 0; 277 0; 283 0; 284 0; 285 0; 
 286 0; 287 0; 288 0; 289 1; 290 0; 
 291 0; 296 0; 297 0; 298 0; 299 0; 
 300 0; 304 0; 305 1; 306 0; 307 0; 
 308 0; 315 0; 319 0; 338 0; 342 0; 
 355 0; 400 0; 404 0; 419 0; 420 0; 
 425 0; 429 0; 433 0; 450 0; 451 0; 
 461 0; 466 0; 467 0; 468 0; 469 0; 
 474 0; 478 0; 483 0; 489 0; 490 0; 
 497 0; 506 0; 517 0; 525 0; 527 0; 
 530 0; 534 0; 536 0; 542 0; 551 0; 
 552 0; 554 0; 565 0; 567 0; 571 0; 
 573 0; 580 0; 584 0; 585 0; 588 0; 
 589 0; 592 0; 593 0; 599 0; 600 0; 

Name: M000000_A154015-101-xxx_NA_483870,69_PRED_MDN35_FAME_Unknown#bth-pae-036
Synon: MST N: Unknown#bth-pae-036
Synon: RI: 483870,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A154015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A154015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f848604e-97f9-4561-a469-cb0ca7c562de.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 658
Num Peaks: 71
 71 8; 76 9; 78 5; 81 1000; 82 53; 
 84 102; 86 8; 87 4; 90 4; 95 5; 
 96 5; 99 24; 104 6; 107 6; 108 4; 
 109 3; 115 21; 121 3; 124 1; 126 3; 
 128 3; 133 42; 135 27; 136 15; 137 7; 
 142 4; 144 2; 145 3; 152 4; 153 3; 
 154 2; 155 9; 156 15; 158 10; 159 2; 
 164 1; 165 2; 166 3; 169 3; 172 2; 
 173 2; 176 1; 177 3; 178 1; 181 12; 
 182 4; 187 1; 192 5; 195 36; 201 1; 
 206 9; 211 269; 212 35; 213 16; 218 16; 
 220 6; 223 1; 224 1; 226 19; 227 63; 
 239 1; 243 6; 254 3; 283 2; 299 35; 
 300 3; 301 3; 314 4; 322 30; 341 1; 
 355 1; 

Name: M000032_A155001-101-xxx_NA_482638,34_PRED_MDN35_FAME_Glutamine [-H2O] (2TMS) MP
Synon: MST N: Glutamine [-H2O] (2TMS) MP
Synon: RI: 482638,34
Synon: RI MDN35 FAME: PRED
Synon: MST: A155001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A155001-101-xxx_
Synon: MST SEL MASS: 155|229|257|272|139
Synon: METB: M000032_DL-_correct
Synon: METB N: 2,5-diamino-5-oxopentanoic acid
Synon: METB N: 2-amino-4-carbamoylbutanoic acid
Synon: METB N: 2-Aminoglutaramic acid
Synon: METB N: glutamic acid gamma-amide
Synon: METB N: Glutamin
Synon: METB N: glutamine
Synon: METB N: Glutamine
Synon: METB N: Glutaminsaeure-5-amid
Synon: METB N: Glutaramic acid, 2-amino-
Synon: METB N: Hgln
Synon: METB N: Pentanoic acid, 2,5-diamino-5-oxo-
Synon: METB CAS: 6899-04-3
Synon: METB KEGG: C00064
Synon: METB MAPMAN: glutamine
Synon: METB InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)
Synon: METB InChIKey: ZDXPYRJPNDTMRX-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/72635435-71ef-464c-9d8a-e8116563c6de.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H24N2O2Si2
MW: 272,492
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 661
Num Peaks: 31
 81 16; 82 19; 83 50; 98 13; 99 24; 
 110 12; 112 40; 113 17; 115 6; 117 22; 
 121 11; 126 12; 127 13; 131 11; 138 7; 
 139 93; 142 10; 152 3; 153 15; 154 20; 
 155 1000; 167 3; 182 4; 227 9; 229 35; 
 255 2; 256 3; 257 42; 272 15; 273 5; 
 301 3; 

Name: M001236_A155002-101-xxx_NA_481852,34_PRED_MDN35_FAME_Benzene-1,2,3-triol (3TMS)
Synon: MST N: Benzene-1,2,3-triol (3TMS)
Synon: RI: 481852,34
Synon: RI MDN35 FAME: PRED
Synon: MST: A155002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A155002-101-xxx_
Synon: MST SEL MASS: 239|342|254|211|327
Synon: METB: M001236__correct
Synon: METB N: 1,2,3-benzenetriol
Synon: METB N: 1,2,3-Benzenetriol
Synon: METB N: 1,2,3-Trihydroxybenzene
Synon: METB N: benzene-1,2,3-triol
Synon: METB N: Benzene-1,2,3-triol
Synon: METB N: Pyrogallic acid
Synon: METB N: pyrogallol
Synon: METB N: Pyrogallol
Synon: METB KEGG: C01108
Synon: METB InChI: InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
Synon: METB InChIKey: WQGWDDDVZFFDIG-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6892c0fd-4150-4b8e-b21c-e62f610b6694.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: 17864-23-2
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 662
Num Peaks: 155
 70 11; 71 32; 72 24; 76 20; 77 79; 
 78 26; 79 49; 81 9; 83 36; 84 70; 
 86 11; 87 22; 89 82; 90 9; 91 73; 
 92 12; 93 122; 94 9; 95 14; 97 15; 
 98 50; 99 11; 100 9; 101 11; 102 12; 
 103 93; 104 11; 105 51; 107 17; 109 17; 
 112 15; 113 10; 114 64; 115 37; 116 9; 
 117 17; 118 5; 119 97; 120 14; 121 19; 
 122 4; 123 9; 128 27; 129 13; 130 12; 
 131 44; 133 357; 134 47; 135 48; 136 6; 
 137 39; 142 11; 143 17; 144 10; 145 10; 
 146 11; 150 5; 151 17; 153 16; 156 43; 
 157 9; 158 13; 159 10; 161 15; 163 11; 
 165 9; 167 10; 172 2; 173 7; 174 39; 
 175 8; 177 11; 179 51; 180 9; 181 17; 
 182 6; 185 2; 186 8; 188 5; 191 12; 
 192 4; 193 27; 194 7; 195 15; 196 16; 
 197 9; 201 2; 202 2; 206 1; 207 15; 
 209 16; 211 165; 212 42; 213 18; 214 9; 
 215 1; 216 7; 220 1; 221 13; 222 3; 
 225 4; 226 3; 230 9; 231 2; 232 1; 
 237 10; 239 1000; 240 216; 241 92; 242 13; 
 243 8; 245 11; 247 1; 249 3; 251 4; 
 252 3; 253 6; 254 40; 255 11; 256 5; 
 267 6; 269 6; 270 7; 275 2; 276 16; 
 277 6; 278 2; 282 2; 284 1; 285 2; 
 293 1; 294 2; 296 2; 303 3; 304 7; 
 305 5; 311 3; 312 1; 324 2; 327 43; 
 328 18; 329 9; 330 3; 332 2; 335 1; 
 336 2; 337 2; 341 7; 342 203; 343 68; 
 344 32; 345 8; 350 2; 359 1; 364 1; 

Name: M001212_A155003-101-xxx_NA_484515,47_PRED_MDN35_FAME_similar to Ditertbutylphenol (1TMS)
Synon: MST N: similar to Ditertbutylphenol (1TMS)
Synon: RI: 484515,47
Synon: RI MDN35 FAME: PRED
Synon: MST: A155003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A155003-101-xxx_
Synon: MST SEL MASS: 263|278|91|175|115
Synon: METB: M001212_NA_correct
Synon: METB N: Ditertbutylphenol
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/38f0d3c8-7618-4d37-b34a-0ba2485fe284.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 663
Num Peaks: 40
 77 60; 79 32; 81 21; 89 40; 91 113; 
 93 44; 95 17; 105 41; 107 45; 115 77; 
 117 36; 121 19; 124 10; 128 46; 129 59; 
 135 33; 145 18; 151 25; 161 22; 163 30; 
 165 16; 175 108; 179 20; 189 14; 191 48; 
 193 10; 205 17; 207 50; 221 101; 233 6; 
 235 11; 247 19; 263 1000; 264 240; 265 58; 
 266 10; 268 10; 269 16; 278 135; 279 35; 

Name: M000000_A155004-101-xxx_NA_485512,78_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 485512,78
Synon: RI MDN35 FAME: PRED
Synon: MST: A155004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A155004-101-xxx_
Synon: MST SEL MASS: 219|117|129|277|321
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/37850da8-3982-4b0d-b2e1-a7a5e3ecb7b0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 664
Num Peaks: 125
 70 437; 71 863; 72 148; 76 65; 77 57; 
 78 99; 79 259; 80 27; 81 23; 82 95; 
 83 163; 84 202; 85 471; 86 57; 87 72; 
 88 27; 89 65; 97 30; 98 15; 99 122; 
 100 87; 101 106; 103 312; 104 19; 111 61; 
 112 122; 113 61; 115 141; 116 72; 117 1000; 
 118 87; 119 30; 125 27; 126 27; 127 53; 
 129 635; 130 72; 131 373; 132 57; 133 281; 
 134 38; 135 19; 140 27; 141 23; 142 76; 
 143 125; 144 34; 145 19; 146 27; 154 19; 
 155 72; 156 125; 157 34; 158 30; 159 19; 
 163 38; 169 19; 170 27; 174 76; 175 19; 
 185 15; 186 30; 189 110; 190 30; 191 46; 
 200 76; 201 15; 203 42; 204 15; 205 34; 
 207 19; 214 23; 215 19; 216 15; 217 133; 
 218 160; 219 970; 220 194; 221 110; 230 19; 
 231 57; 232 30; 258 34; 259 19; 277 42; 
 278 15; 291 15; 311 15; 312 15; 314 23; 
 315 15; 316 23; 317 23; 318 23; 320 19; 
 321 61; 322 42; 323 30; 324 30; 325 23; 
 326 19; 327 27; 328 19; 329 19; 330 23; 
 331 19; 333 19; 334 19; 335 15; 342 15; 
 348 23; 405 15; 406 15; 407 15; 409 15; 
 410 15; 412 15; 413 15; 416 19; 417 15; 
 421 15; 422 15; 424 15; 425 15; 430 15; 

Name: M000402_A155006-101-xxx_NA_0_FALSE_MDN35_FAME_Putrescine, N-methyl- (3TMS)
Synon: MST N: Putrescine, N-methyl- (3TMS)
Synon: RI: 0
Synon: RI MDN35 FAME: FALSE
Synon: MST: A155006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A155006-101-xxx_
Synon: MST SEL MASS: 174|156|303|318|200
Synon: METB: M000402_NA_preferred
Synon: METB N: N-methylbutane-1,4-diamine
Synon: METB N: N-methylputrescine
Synon: METB N: N-Methylputrescine
Synon: METB N: Putrescine, N-methyl-
Synon: METB KEGG: C02723
Synon: METB InChI: InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3
Synon: METB InChIKey: RMIVMBYMDISYFZ-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Poly)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d3db0db0-30ea-4b87-bdc2-68f14125914d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H38N2Si3
MW: 318,722
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 665
Num Peaks: 91
 70 25; 71 13; 76 2; 82 22; 84 176; 
 86 229; 88 132; 89 9; 90 3; 91 1; 
 95 1; 96 2; 97 3; 99 172; 101 28; 
 103 157; 104 12; 105 4; 106 1; 107 1; 
 110 7; 112 21; 114 145; 117 303; 118 111; 
 119 6; 120 1; 124 4; 126 33; 129 355; 
 130 87; 131 42; 132 14; 133 3; 134 1; 
 136 1; 137 1; 138 1; 140 17; 142 137; 
 143 20; 144 27; 146 178; 151 1; 156 585; 
 157 77; 158 33; 159 6; 161 32; 162 4; 
 163 2; 170 12; 172 100; 174 1000; 175 161; 
 176 69; 177 8; 178 2; 184 2; 186 12; 
 187 10; 188 3; 189 4; 190 1; 198 2; 
 200 49; 201 10; 202 7; 203 1; 214 29; 
 215 9; 216 4; 217 1; 218 1; 229 9; 
 230 2; 231 2; 243 1; 245 3; 246 1; 
 301 1; 303 118; 304 32; 305 16; 306 3; 
 307 1; 318 96; 319 27; 320 11; 321 2; 
 322 1; 

Name: M000523_A155007-101-xxx_NA_489565_TRUE_MDN35_FAME_Creatinine (3TMS)
Synon: MST N: Creatinine (3TMS)
Synon: RI: 489565
Synon: RI MDN35 FAME: TRUE
Synon: MST: A155007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A155007-101-xxx_
Synon: MST SEL MASS: 329|314|115|143|171
Synon: METB: M000523_NA_preferred
Synon: METB N: 2-Amino-1-methyl-2-imidazolin-4-one
Synon: METB N: 2-Imino-1-methyl-imidazolidin-4-one
Synon: METB N: 2-Imino-N-methylhydantoin
Synon: METB N: Creatinine
Synon: METB N: Creatinine enol
Synon: METB N: Creatinine free base anhydrous
Synon: METB N: Imidazol-4-one, 2-amino-1,5-dihydro-1-methyl-, 4H-
Synon: METB CAS: 60-27-5
Synon: METB KEGG: C00791
Synon: METB InChI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
Synon: METB InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
Synon: METB CLASS: Amine (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cd163a4d-91f3-4444-bb71-df318e92f470.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H31N3OSi3
MW: 329,662
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 666
Num Peaks: 261
 70 8; 71 8; 72 24; 76 2; 81 0; 
 82 1; 83 3; 84 8; 85 9; 86 12; 
 87 8; 88 3; 89 1; 90 0; 92 0; 
 95 0; 96 0; 97 1; 98 6; 99 36; 
 100 306; 101 38; 102 16; 103 4; 104 1; 
 105 2; 106 1; 107 1; 108 1; 109 1; 
 110 1; 111 5; 112 6; 113 14; 114 71; 
 115 1000; 116 132; 117 57; 118 6; 119 3; 
 120 1; 121 1; 122 1; 123 1; 124 1; 
 125 3; 126 9; 127 5; 128 25; 129 9; 
 130 35; 131 35; 132 11; 133 10; 134 2; 
 135 1; 136 1; 137 0; 138 1; 139 3; 
 140 3; 141 12; 142 22; 143 535; 144 76; 
 145 27; 146 7; 150 1; 151 1; 152 2; 
 153 1; 154 1; 155 12; 156 6; 157 21; 
 158 22; 159 6; 160 3; 161 1; 162 1; 
 163 0; 164 0; 165 0; 166 1; 167 1; 
 168 2; 169 2; 170 5; 171 208; 172 48; 
 173 22; 174 5; 175 1; 176 1; 177 0; 
 178 0; 179 0; 180 0; 181 1; 182 2; 
 183 3; 184 3; 185 5; 186 5; 187 46; 
 188 20; 189 6; 190 3; 191 1; 192 0; 
 193 0; 194 0; 195 1; 196 1; 197 1; 
 198 2; 199 10; 200 6; 201 13; 202 4; 
 203 2; 204 6; 205 2; 206 1; 207 0; 
 208 0; 209 0; 210 1; 211 1; 212 1; 
 213 5; 214 4; 215 23; 216 10; 217 3; 
 218 1; 219 1; 220 1; 221 0; 222 0; 
 223 0; 224 2; 225 1; 226 12; 227 4; 
 228 3; 229 3; 230 1; 231 1; 232 1; 
 233 1; 234 0; 235 1; 236 0; 237 0; 
 238 1; 239 1; 240 6; 241 27; 242 7; 
 243 4; 244 1; 245 8; 246 2; 247 1; 
 248 1; 249 0; 250 1; 251 0; 252 0; 
 253 0; 254 2; 255 2; 256 10; 257 4; 
 258 2; 259 2; 260 1; 261 1; 262 0; 
 263 0; 264 0; 265 0; 266 0; 267 0; 
 268 1; 269 0; 270 1; 271 1; 272 1; 
 273 0; 274 0; 275 0; 276 0; 277 0; 
 278 0; 279 0; 280 0; 281 0; 282 0; 
 283 0; 284 1; 285 1; 286 1; 287 1; 
 288 1; 289 0; 290 0; 291 0; 292 0; 
 294 0; 295 0; 296 0; 297 0; 298 1; 
 299 1; 300 1; 301 1; 302 1; 303 0; 
 304 0; 305 0; 306 0; 307 0; 309 0; 
 310 0; 312 1; 313 2; 314 92; 315 29; 
 316 14; 317 3; 318 1; 319 0; 320 0; 
 321 0; 322 0; 323 0; 324 0; 326 0; 
 327 0; 328 5; 329 183; 330 59; 331 29; 
 332 6; 333 1; 334 0; 335 0; 336 0; 
 337 0; 338 0; 339 0; 340 0; 350 0; 
 351 0; 352 0; 353 0; 354 0; 402 0; 
 579 0; 

Name: M000119_A155008-101-xxx_NA_441396,09_PRED_MDN35_FAME_Norleucine (3TMS)
Synon: MST N: Norleucine (3TMS)
Synon: RI: 441396,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A155008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A155008-101-xxx_
Synon: MST SEL MASS: 230|304|332|142|156
Synon: METB: M000119_L-_preferred
Synon: METB N: ()-2-Aminocaproic acid
Synon: METB N: (2S)-2-aminohexanoic acid
Synon: METB N: (S)-()-2-Aminohexanoic acid
Synon: METB N: (S)-2-Aminohexanoic acid
Synon: METB N: 2-aminohexanoic acid
Synon: METB N: DL-2-Aminohexanoic acid
Synon: METB N: DL-Norleucine
Synon: METB N: L(+)-norleucine
Synon: METB N: L-(+)-norleucine
Synon: METB N: L-2-Aminohexanoate
Synon: METB N: L-2-aminohexanoic acid
Synon: METB N: L-2-Aminohexanoic acid
Synon: METB N: L-Aminohexanoate
Synon: METB N: L-Aminohexanoic acid
Synon: METB N: L-Norleucine
Synon: METB N: norleucine
Synon: METB N: Norleucine
Synon: METB N: NORLEUCINE
Synon: METB N: norleucine,N,O-TBS
Synon: METB CAS: 327-57-1
Synon: METB KEGG: C00408
Synon: METB MAPMAN: Norleucine
Synon: METB InChI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
Synon: METB InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000119_DL-_correct
Synon: METB N: ()-2-Aminocaproic acid
Synon: METB N: (2S)-2-aminohexanoic acid
Synon: METB N: (S)-()-2-Aminohexanoic acid
Synon: METB N: (S)-2-Aminohexanoic acid
Synon: METB N: 2-aminohexanoic acid
Synon: METB N: DL-2-Aminohexanoic acid
Synon: METB N: DL-Norleucine
Synon: METB N: L(+)-norleucine
Synon: METB N: L-(+)-norleucine
Synon: METB N: L-2-Aminohexanoate
Synon: METB N: L-2-aminohexanoic acid
Synon: METB N: L-2-Aminohexanoic acid
Synon: METB N: L-Aminohexanoate
Synon: METB N: L-Aminohexanoic acid
Synon: METB N: L-Norleucine
Synon: METB N: norleucine
Synon: METB N: Norleucine
Synon: METB N: NORLEUCINE
Synon: METB N: norleucine,N,O-TBS
Synon: METB CAS: 616-06-8
Synon: METB KEGG: C00408
Synon: METB MAPMAN: Norleucine
Synon: METB InChI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
Synon: METB InChIKey: LRQKBLKVPFOOQJ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/59e2a22e-7c7f-48ce-9561-9158af6d0b4d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H37NO2Si3
MW: 347,717
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 667
Num Peaks: 93
 70 6; 71 6; 76 8; 84 6; 85 9; 
 86 9; 87 5; 98 4; 99 6; 100 25; 
 101 10; 102 4; 103 8; 105 3; 112 12; 
 113 8; 114 7; 115 12; 116 4; 117 11; 
 118 2; 119 6; 126 6; 128 3; 129 7; 
 130 16; 131 22; 132 6; 133 58; 134 8; 
 135 5; 140 17; 142 171; 143 25; 144 9; 
 145 2; 146 3; 150 2; 156 44; 157 7; 
 158 19; 159 4; 160 2; 161 1; 170 3; 
 172 13; 173 3; 174 4; 175 5; 184 1; 
 186 8; 187 2; 188 6; 189 2; 191 6; 
 192 1; 200 10; 201 2; 202 5; 203 1; 
 204 2; 214 5; 216 7; 217 2; 228 6; 
 230 1000; 231 238; 232 98; 233 22; 234 4; 
 235 1; 242 1; 244 4; 246 8; 247 2; 
 248 1; 260 1; 274 1; 275 1; 288 2; 
 290 5; 291 2; 292 1; 304 125; 305 36; 
 306 17; 307 3; 308 1; 318 1; 332 28; 
 333 8; 334 4; 335 1; 

Name: M000952_A155009-101-xxx_NA_492681,09_PRED_MDN35_FAME_Cytosine, 5-methyl- (1TMS)
Synon: MST N: Cytosine, 5-methyl- (1TMS)
Synon: RI: 492681,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A155009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A155009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000952_NA_correct
Synon: METB N: Cytosine, 5-methyl-
Synon: METB KEGG: C02376
Synon: METB InChI: InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
Synon: METB InChIKey: LRSASMSXMSNRBT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e8d19c9b-f1a8-4a95-9689-54899f90445f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H15N3OSi
MW: 197,310
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 668
Num Peaks: 497
 70 234; 71 59; 72 183; 76 107; 77 30; 
 78 10; 79 50; 80 25; 81 123; 82 41; 
 83 24; 84 85; 85 64; 86 75; 87 11; 
 88 12; 89 1; 90 1; 91 64; 92 5; 
 93 7; 94 4; 95 19; 96 37; 97 67; 
 98 24; 99 35; 100 380; 101 47; 102 17; 
 103 2; 104 0; 105 0; 106 2; 107 14; 
 108 46; 109 19; 110 16; 111 22; 112 85; 
 113 13; 114 11; 115 3; 116 2; 117 2; 
 118 1; 119 1; 120 2; 121 2; 122 11; 
 123 10; 124 38; 125 10; 126 15; 127 69; 
 128 9; 129 4; 130 2; 131 1; 132 1; 
 133 1; 134 3; 135 1; 136 2; 137 6; 
 138 24; 139 34; 140 7; 141 4; 142 2; 
 143 1; 144 0; 145 0; 146 0; 150 1; 
 151 1; 152 18; 153 18; 154 5; 155 6; 
 156 1; 160 0; 161 0; 162 0; 163 0; 
 164 4; 165 1; 166 10; 167 2; 168 2; 
 169 2; 170 1; 171 1; 172 0; 173 0; 
 174 0; 175 0; 176 0; 177 0; 178 0; 
 179 0; 180 2; 181 6; 182 1000; 183 144; 
 184 40; 185 4; 186 0; 187 1; 188 1; 
 189 1; 190 1; 191 0; 192 0; 193 1; 
 194 0; 195 0; 196 15; 197 288; 198 44; 
 199 15; 200 1; 201 0; 202 0; 203 0; 
 204 0; 207 0; 209 0; 210 1; 211 0; 
 212 0; 213 0; 214 0; 215 0; 216 0; 
 217 0; 218 0; 219 0; 220 0; 221 0; 
 222 0; 223 0; 224 0; 225 0; 226 0; 
 227 0; 229 0; 230 0; 233 0; 234 0; 
 235 0; 236 0; 237 0; 238 2; 239 1; 
 240 0; 241 0; 242 0; 243 0; 247 0; 
 248 0; 249 0; 250 0; 252 0; 253 0; 
 259 0; 260 0; 261 0; 262 0; 263 0; 
 264 0; 265 0; 266 0; 267 0; 272 0; 
 273 0; 274 0; 275 0; 276 0; 277 0; 
 278 1; 279 2; 280 2; 281 2; 282 1; 
 283 1; 284 0; 286 0; 287 0; 288 0; 
 289 0; 290 0; 291 0; 292 1; 293 1; 
 294 1; 295 1; 296 1; 297 1; 298 0; 
 299 0; 300 0; 301 0; 302 0; 303 0; 
 304 0; 305 0; 306 0; 307 1; 308 1; 
 309 1; 310 1; 311 1; 312 1; 313 0; 
 314 0; 315 0; 316 0; 317 0; 318 0; 
 319 0; 320 0; 321 0; 322 1; 323 1; 
 324 1; 325 1; 327 0; 328 0; 329 0; 
 330 0; 331 0; 332 0; 333 0; 334 0; 
 335 0; 336 0; 337 0; 338 1; 339 1; 
 340 1; 341 1; 342 0; 343 0; 344 0; 
 346 0; 347 0; 348 0; 350 0; 351 0; 
 352 0; 353 0; 354 1; 355 1; 356 0; 
 357 1; 358 1; 359 0; 360 0; 361 0; 
 362 0; 363 0; 364 0; 365 0; 366 0; 
 368 0; 369 1; 370 1; 371 1; 372 0; 
 373 1; 374 1; 375 1; 376 0; 377 0; 
 378 0; 379 0; 380 0; 381 0; 382 0; 
 383 0; 384 0; 385 0; 386 1; 387 1; 
 388 0; 389 0; 390 0; 391 0; 392 0; 
 393 1; 394 0; 395 0; 396 0; 397 0; 
 398 0; 399 0; 400 0; 401 0; 402 0; 
 403 1; 404 0; 405 1; 406 0; 407 0; 
 408 0; 409 0; 410 0; 411 0; 412 0; 
 413 0; 414 0; 415 0; 416 0; 417 0; 
 418 0; 419 0; 420 0; 421 0; 422 0; 
 423 0; 424 1; 425 0; 426 1; 427 1; 
 428 0; 429 0; 430 0; 431 0; 432 0; 
 433 0; 434 0; 435 0; 436 0; 437 0; 
 438 0; 439 0; 440 1; 441 1; 442 0; 
 443 1; 444 0; 445 0; 446 0; 447 0; 
 448 0; 449 0; 450 0; 451 0; 452 0; 
 453 0; 454 0; 455 0; 456 0; 457 0; 
 458 0; 459 0; 460 0; 461 0; 462 0; 
 463 0; 464 0; 465 0; 466 0; 467 0; 
 468 0; 469 0; 470 0; 471 0; 472 0; 
 473 0; 474 0; 475 0; 476 0; 477 0; 
 478 0; 479 0; 480 0; 481 0; 482 0; 
 483 0; 484 0; 485 0; 486 0; 487 0; 
 488 0; 489 0; 490 0; 491 0; 492 0; 
 493 0; 494 0; 495 1; 496 0; 497 0; 
 498 0; 499 0; 500 0; 501 0; 502 0; 
 503 0; 504 0; 505 1; 506 0; 507 0; 
 508 0; 509 0; 510 0; 511 0; 512 0; 
 513 0; 514 0; 515 0; 516 0; 517 0; 
 518 0; 519 0; 520 0; 521 0; 522 0; 
 523 0; 524 0; 525 0; 526 1; 527 0; 
 528 0; 529 0; 530 0; 531 0; 532 0; 
 533 0; 534 0; 535 0; 536 0; 537 0; 
 538 0; 539 0; 540 0; 541 0; 542 0; 
 543 0; 544 0; 545 0; 546 0; 547 0; 
 548 0; 549 1; 550 0; 551 0; 552 0; 
 553 0; 554 0; 555 0; 556 0; 557 0; 
 558 0; 559 0; 560 0; 561 0; 562 0; 
 563 0; 564 0; 565 1; 566 0; 567 0; 
 568 0; 569 0; 570 0; 571 0; 572 0; 
 573 0; 574 0; 575 0; 576 0; 577 0; 
 578 0; 579 0; 580 0; 581 0; 582 0; 
 583 0; 584 0; 585 0; 586 0; 587 0; 
 589 0; 590 0; 591 0; 592 0; 593 0; 
 594 0; 595 0; 596 0; 597 0; 598 0; 
 599 0; 600 0; 

Name: M000953_A155010-101-xxx_NA_491665,09_PRED_MDN35_FAME_Imidazole-4-acetic acid (1TMS)
Synon: MST N: Imidazole-4-acetic acid (1TMS)
Synon: RI: 491665,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A155010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A155010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000953_NA_correct
Synon: METB N: 1H-imidazol-4-ylacetic acid
Synon: METB N: 1H-Imidazole-4-acetic acid
Synon: METB N: 4(5)-Imidazoleacetate
Synon: METB N: 4-Imidazoleacetate
Synon: METB N: imidazol-4-ylacetic acid
Synon: METB N: Imidazole-4-acetate
Synon: METB N: Imidazole-4-acetic acid
Synon: METB N: Imidazoleacetic acid
Synon: METB KEGG: C02835
Synon: METB InChI: InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)
Synon: METB InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3164ad89-92cd-4713-801f-79f82bf02495.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H14N2O2Si
MW: 198,295
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 669
Num Peaks: 355
 70 86; 71 48; 72 172; 76 139; 77 121; 
 78 16; 79 60; 80 211; 81 1000; 82 126; 
 83 44; 84 102; 85 69; 86 42; 87 15; 
 88 5; 89 7; 90 2; 91 3; 92 11; 
 93 10; 94 6; 95 38; 96 20; 97 15; 
 98 149; 99 33; 100 28; 101 20; 102 5; 
 103 1; 106 0; 107 15; 108 100; 109 308; 
 110 56; 111 43; 112 415; 113 83; 114 28; 
 115 3; 116 4; 117 26; 118 3; 119 1; 
 121 5; 122 1; 123 9; 124 5; 125 8; 
 126 26; 127 113; 128 299; 129 39; 130 11; 
 131 0; 132 0; 133 1; 134 1; 135 2; 
 136 1; 137 9; 138 17; 139 296; 140 40; 
 141 14; 142 2; 143 1; 144 1; 145 0; 
 146 1; 150 0; 151 3; 152 1; 153 100; 
 154 977; 155 200; 156 51; 157 6; 158 1; 
 159 0; 160 0; 163 0; 165 0; 166 0; 
 167 3; 168 1; 169 2; 170 1; 171 0; 
 172 0; 173 0; 174 0; 175 0; 178 0; 
 179 1; 180 0; 181 1; 182 4; 183 481; 
 184 66; 185 21; 186 2; 188 1; 189 0; 
 190 1; 192 1; 197 1; 198 262; 199 41; 
 200 13; 201 1; 202 0; 204 1; 208 0; 
 210 0; 211 1; 212 1; 213 0; 214 1; 
 216 0; 219 0; 223 0; 224 0; 226 2; 
 227 1; 228 1; 230 0; 233 0; 234 0; 
 236 1; 237 1; 239 0; 240 0; 241 0; 
 242 0; 243 0; 246 0; 251 0; 252 0; 
 253 1; 254 0; 255 1; 257 1; 259 0; 
 260 0; 261 0; 262 0; 267 0; 268 0; 
 269 0; 273 0; 274 0; 275 0; 278 0; 
 279 0; 281 0; 282 0; 284 0; 285 0; 
 286 0; 290 0; 291 0; 292 0; 293 0; 
 296 1; 297 1; 298 1; 299 1; 300 0; 
 301 0; 304 1; 305 0; 308 0; 309 0; 
 310 0; 311 0; 312 0; 315 0; 316 1; 
 318 0; 319 0; 321 1; 322 0; 326 1; 
 327 0; 328 0; 329 1; 330 0; 331 1; 
 332 0; 336 0; 339 1; 340 1; 341 0; 
 342 0; 343 0; 345 0; 346 0; 348 1; 
 349 0; 350 0; 352 0; 355 0; 356 0; 
 357 0; 358 0; 359 0; 361 1; 362 0; 
 366 0; 367 0; 368 0; 369 0; 370 1; 
 371 0; 372 0; 373 0; 375 0; 376 0; 
 377 1; 378 1; 380 1; 381 0; 383 0; 
 384 0; 385 0; 386 0; 387 1; 388 0; 
 391 0; 392 0; 393 0; 394 0; 395 0; 
 399 0; 400 1; 401 0; 402 0; 403 0; 
 405 0; 407 0; 410 1; 416 0; 418 1; 
 420 0; 422 1; 423 0; 424 0; 425 0; 
 428 0; 429 1; 431 0; 437 0; 438 0; 
 440 0; 441 0; 442 1; 443 0; 444 0; 
 446 0; 449 1; 450 1; 451 0; 452 0; 
 453 0; 454 1; 455 0; 456 0; 458 0; 
 459 0; 461 0; 462 0; 463 0; 465 0; 
 471 0; 474 0; 475 0; 476 0; 482 1; 
 483 0; 484 1; 486 0; 487 0; 489 0; 
 491 0; 492 0; 493 1; 494 0; 497 0; 
 498 0; 499 0; 500 0; 502 0; 504 0; 
 506 0; 508 0; 514 1; 515 0; 517 0; 
 519 0; 521 0; 522 0; 523 1; 524 0; 
 525 0; 526 0; 528 1; 529 1; 530 0; 
 531 0; 532 0; 533 0; 535 0; 536 0; 
 537 1; 538 0; 539 0; 540 0; 541 0; 
 542 0; 548 1; 549 1; 550 0; 551 0; 
 552 0; 553 0; 560 1; 561 0; 563 0; 
 564 0; 566 0; 567 0; 568 1; 570 0; 
 572 0; 573 1; 575 1; 576 1; 577 0; 
 579 0; 580 1; 581 0; 582 0; 583 0; 
 584 1; 585 0; 586 0; 587 0; 589 1; 
 592 0; 593 1; 594 0; 595 0; 597 1; 

Name: M000952_A155011-101-xxx_NA_521327,78_TRUE_MDN35_FAME_Cytosine, 5-methyl- (2TMS)
Synon: MST N: Cytosine, 5-methyl- (2TMS)
Synon: RI: 521327,78
Synon: RI MDN35 FAME: TRUE
Synon: MST: A155011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A155011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000952_NA_correct
Synon: METB N: Cytosine, 5-methyl-
Synon: METB KEGG: C02376
Synon: METB InChI: InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
Synon: METB InChIKey: LRSASMSXMSNRBT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/87c35d98-84ac-431c-bfec-f8f791040bdf.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H23N3OSi2
MW: 269,491
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 670
Num Peaks: 213
 70 135; 71 53; 72 184; 76 14; 77 8; 
 78 2; 79 8; 80 15; 81 23; 82 42; 
 83 37; 84 179; 85 88; 86 150; 87 26; 
 88 16; 89 4; 90 2; 91 2; 92 1; 
 93 4; 94 4; 95 15; 96 43; 97 31; 
 98 65; 99 53; 100 371; 101 44; 102 26; 
 103 11; 104 4; 105 10; 106 7; 107 6; 
 108 10; 109 26; 110 44; 111 49; 112 501; 
 113 79; 114 39; 115 22; 116 32; 117 22; 
 118 7; 119 12; 120 68; 121 7; 122 3; 
 123 17; 124 12; 125 13; 126 40; 127 24; 
 128 24; 129 7; 130 105; 131 71; 132 39; 
 133 58; 134 14; 135 6; 136 3; 137 30; 
 138 39; 139 228; 140 34; 141 26; 142 12; 
 143 10; 144 8; 145 2; 146 148; 150 10; 
 151 6; 152 10; 153 34; 154 17; 155 9; 
 156 6; 157 36; 158 24; 159 7; 160 2; 
 161 1; 162 1; 163 1; 164 70; 165 11; 
 166 19; 167 7; 168 8; 169 10; 170 11; 
 171 9; 172 13; 173 5; 174 2; 175 0; 
 176 0; 177 0; 178 3; 179 2; 180 12; 
 181 21; 182 70; 183 14; 184 334; 185 70; 
 186 29; 187 5; 188 1; 189 1; 190 0; 
 191 0; 192 1; 193 1; 194 4; 195 5; 
 196 67; 197 20; 198 13; 199 5; 200 2; 
 201 1; 202 1; 203 1; 204 1; 205 0; 
 206 0; 207 1; 208 3; 209 3; 210 3; 
 211 46; 212 12; 213 6; 214 2; 215 1; 
 216 1; 217 1; 218 1; 219 1; 220 1; 
 221 1; 222 2; 223 2; 224 13; 225 11; 
 226 5; 227 25; 228 6; 229 3; 230 1; 
 231 0; 232 0; 233 0; 234 0; 235 0; 
 236 1; 237 3; 238 146; 239 60; 240 19; 
 241 4; 242 1; 243 1; 244 1; 245 2; 
 246 2; 247 2; 248 2; 249 1; 250 1; 
 251 1; 252 5; 253 10; 254 1000; 255 258; 
 256 113; 257 19; 258 4; 259 1; 260 2; 
 261 2; 262 2; 263 2; 264 2; 265 2; 
 266 1; 267 1; 268 33; 269 275; 270 67; 
 271 26; 272 4; 273 1; 274 0; 275 0; 
 276 0; 285 0; 286 0; 287 0; 288 0; 
 289 0; 290 0; 303 0; 304 0; 325 0; 
 326 1; 327 0; 328 0; 

Name: M000000_A155014-101-xxx_NA_491085,72_PRED_MDN35_FAME_D155405
Synon: MST N: D155405
Synon: RI: 491085,72
Synon: RI MDN35 FAME: PRED
Synon: MST: A155014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A155014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/19b5ec6a-0881-47a0-8f72-d76dd8efd861.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 671
Num Peaks: 131
 70 8; 71 13; 72 28; 76 19; 77 20; 
 79 5; 80 2; 81 13; 82 7; 83 21; 
 84 10; 85 62; 86 9; 87 28; 88 4; 
 89 5; 91 2; 93 2; 94 2; 95 6; 
 97 5; 98 2; 99 33; 100 8; 101 50; 
 102 9; 103 28; 104 4; 105 6; 107 2; 
 109 4; 110 2; 111 15; 112 2; 113 13; 
 114 2; 115 245; 116 31; 117 78; 118 8; 
 119 14; 120 3; 121 2; 123 2; 125 5; 
 126 2; 127 11; 128 4; 129 29; 130 260; 
 131 68; 132 16; 133 120; 134 16; 135 15; 
 136 2; 137 2; 139 2; 141 7; 142 12; 
 143 49; 144 19; 145 8; 146 2; 150 5; 
 151 6; 152 2; 153 2; 154 2; 155 8; 
 156 5; 157 9; 158 2; 159 4; 162 3; 
 167 9; 168 2; 169 9; 170 2; 171 3; 
 172 2; 173 3; 181 2; 182 2; 183 17; 
 184 3; 185 5; 187 2; 189 3; 191 5; 
 199 2; 204 2; 215 8; 216 4; 217 1000; 
 218 197; 219 92; 220 13; 221 5; 222 2; 
 223 2; 226 2; 229 2; 230 3; 231 5; 
 232 57; 233 16; 234 6; 235 2; 243 2; 
 245 5; 246 2; 257 23; 258 5; 259 4; 
 261 2; 271 2; 273 2; 274 2; 275 2; 
 291 2; 292 2; 303 2; 305 19; 306 6; 
 307 3; 318 3; 319 2; 362 30; 363 10; 
 364 5; 

Name: M000000_A155015-101-xxx_NA_493267,59_PRED_MDN35_FAME_NA155015
Synon: MST N: NA155015
Synon: RI: 493267,59
Synon: RI MDN35 FAME: PRED
Synon: MST: A155015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A155015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/77376f7b-06bc-4f43-97b2-c5192331970b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 672
Num Peaks: 280
 70 101; 71 4; 72 112; 76 47; 77 73; 
 78 13; 79 10; 80 16; 81 23; 82 77; 
 83 115; 84 77; 85 40; 86 126; 87 21; 
 88 16; 89 21; 90 4; 91 76; 92 23; 
 93 12; 94 30; 95 22; 96 15; 97 35; 
 98 81; 99 36; 100 228; 101 47; 102 43; 
 103 96; 104 5; 106 11; 107 10; 108 30; 
 109 14; 110 27; 111 23; 112 31; 113 56; 
 114 55; 115 28; 116 80; 117 38; 118 15; 
 119 31; 121 53; 122 137; 123 14; 124 10; 
 125 9; 126 30; 127 16; 128 84; 129 101; 
 130 116; 131 91; 132 30; 133 83; 134 21; 
 135 23; 136 8; 137 7; 138 7; 139 12; 
 140 54; 141 37; 142 114; 143 53; 144 111; 
 145 58; 146 147; 150 7; 151 8; 152 20; 
 153 21; 154 24; 155 25; 156 135; 157 51; 
 158 86; 159 41; 160 15; 161 18; 162 1; 
 163 10; 165 9; 166 13; 167 82; 168 42; 
 169 104; 170 101; 171 36; 172 53; 173 13; 
 178 3; 179 9; 180 10; 181 27; 182 40; 
 183 53; 184 271; 185 143; 186 31; 187 7; 
 188 11; 189 3; 190 6; 192 3; 193 11; 
 194 9; 195 42; 196 47; 197 19; 198 12; 
 199 20; 200 10; 201 4; 202 3; 203 2; 
 204 21; 205 22; 206 3; 207 8; 209 17; 
 210 33; 211 47; 212 1000; 213 202; 214 61; 
 215 13; 216 4; 217 5; 218 8; 219 5; 
 220 9; 222 19; 223 12; 224 15; 225 21; 
 226 104; 227 107; 228 30; 229 27; 230 8; 
 231 8; 232 2; 233 0; 235 4; 237 22; 
 238 15; 239 35; 240 20; 241 892; 242 222; 
 243 81; 244 17; 245 8; 246 4; 247 4; 
 248 4; 249 5; 250 4; 251 13; 252 22; 
 253 33; 254 16; 255 160; 256 47; 257 609; 
 258 146; 259 63; 260 15; 261 7; 262 1; 
 263 3; 264 3; 265 10; 266 5; 267 21; 
 268 18; 269 53; 270 22; 271 30; 272 8; 
 273 5; 274 2; 275 2; 277 3; 278 4; 
 279 6; 280 3; 281 14; 282 10; 283 349; 
 284 129; 285 77; 286 22; 287 13; 288 5; 
 289 3; 290 7; 291 4; 292 4; 293 6; 
 294 5; 295 14; 296 6; 297 15; 298 21; 
 299 949; 300 320; 301 119; 302 26; 303 6; 
 304 2; 305 2; 306 3; 307 3; 308 1; 
 309 26; 310 12; 311 10; 312 4; 313 13; 
 314 2; 315 3; 318 2; 319 1; 320 2; 
 321 2; 323 3; 324 2; 325 69; 326 27; 
 327 288; 328 76; 329 30; 330 6; 331 2; 
 333 1; 335 1; 336 2; 339 5; 340 36; 
 341 15; 342 53; 343 23; 344 9; 345 2; 
 346 2; 349 1; 350 1; 358 8; 359 2; 
 361 1; 363 1; 364 1; 369 0; 398 0; 
 414 0; 426 0; 428 0; 444 1; 447 1; 
 470 0; 486 1; 487 0; 503 0; 507 1; 
 511 0; 516 1; 522 1; 532 0; 543 0; 
 549 1; 568 1; 577 0; 588 0; 589 0; 

Name: M000000_A155016-101-xxx_NA_486603,41_PRED_MDN35_FAME_Unknown#bth-pae-037
Synon: MST N: Unknown#bth-pae-037
Synon: RI: 486603,41
Synon: RI MDN35 FAME: PRED
Synon: MST: A155016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A155016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0fd3a1aa-f209-4993-b2a0-39dfcee0a9fe.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 673
Num Peaks: 54
 70 53; 80 22; 86 53; 89 819; 90 79; 
 91 26; 100 401; 101 35; 104 22; 115 66; 
 116 35; 130 93; 131 101; 132 137; 133 88; 
 141 18; 144 26; 156 66; 158 57; 160 22; 
 163 26; 172 123; 173 31; 188 643; 189 93; 
 190 40; 204 322; 205 53; 206 22; 215 22; 
 216 18; 219 123; 220 31; 232 1000; 233 194; 
 234 79; 243 123; 244 22; 246 40; 247 198; 
 248 31; 249 26; 257 13; 273 159; 274 26; 
 275 13; 288 18; 303 31; 331 300; 332 84; 
 333 40; 347 189; 348 53; 349 18; 

Name: M000078_A156001-101-xxx_NA_458765,47_TRUE_MDN35_FAME_Threonic acid (4TMS)
Synon: MST N: Threonic acid (4TMS)
Synon: RI: 458765,47
Synon: RI MDN35 FAME: TRUE
Synon: MST: A156001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A156001-101-xxx_
Synon: MST SEL MASS: 292|220|205|117|319
Synon: METB: M000078_L-_preferred
Synon: METB N: (2R,3S)-2,3,4-trihydroxybutanoic acid
Synon: METB N: 2,3,4-trihydroxybutanoic acid
Synon: METB N: L-threonate
Synon: METB N: L-threonic acid
Synon: METB N: L-Threonic acid
Synon: METB N: L-Threonic acid calcium salt
Synon: METB N: Threonate
Synon: METB N: Threonic acid
Synon: METB CAS: 7306-96-9
Synon: METB KEGG: C01620
Synon: METB MAPMAN: threonate
Synon: METB InChI: InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
Synon: METB InChIKey: JPIJQSOTBSSVTP-STHAYSLISA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: METB: M000078_DL-_correct
Synon: METB N: (2R,3S)-2,3,4-trihydroxybutanoic acid
Synon: METB N: 2,3,4-trihydroxybutanoic acid
Synon: METB N: L-threonate
Synon: METB N: L-threonic acid
Synon: METB N: L-Threonic acid
Synon: METB N: L-Threonic acid calcium salt
Synon: METB N: Threonate
Synon: METB N: Threonic acid
Synon: METB KEGG: C01620
Synon: METB MAPMAN: threonate
Synon: METB InChI: InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)
Synon: METB InChIKey: JPIJQSOTBSSVTP-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/37ec4174-f358-4860-9d99-98104be33a70.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H40O5Si4
MW: 424,828
CAS#: 38191-88-7
Comment: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 676
Num Peaks: 68
 72 163; 76 40; 83 140; 85 43; 87 48; 
 88 34; 89 132; 99 31; 101 107; 102 499; 
 103 745; 104 88; 105 55; 113 34; 115 70; 
 116 45; 117 934; 118 89; 119 85; 129 221; 
 130 408; 131 248; 132 60; 133 435; 134 61; 
 135 41; 143 124; 145 33; 150 31; 157 35; 
 159 26; 161 19; 163 35; 175 39; 177 97; 
 178 16; 189 143; 190 37; 191 56; 203 43; 
 204 81; 205 598; 206 119; 207 80; 217 540; 
 218 122; 219 71; 220 691; 221 252; 222 87; 
 223 24; 245 104; 246 24; 247 20; 277 37; 
 278 11; 291 91; 292 1000; 293 284; 294 141; 
 295 30; 305 19; 307 14; 319 100; 320 31; 
 321 25; 379 20; 409 32; 

Name: M000020_A156002-101-xxx_NA_468830,72_PRED_MDN35_FAME_Cysteine (3TMS)
Synon: MST N: Cysteine (3TMS)
Synon: RI: 468830,72
Synon: RI MDN35 FAME: PRED
Synon: MST: A156002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A156002-101-xxx_
Synon: MST SEL MASS: 294|220|218|100|116
Synon: METB: M000020_DL-_correct
Synon: METB N: 2-amino-3-mercaptopropanoic acid
Synon: METB N: 2-Amino-3-mercaptopropionic acid
Synon: METB N: 2-amino-3-sulfanylpropanoic acid
Synon: METB N: cisteina
Synon: METB N: Cystein
Synon: METB N: cysteine
Synon: METB N: Cysteine
Synon: METB N: Cysteine, DL-
Synon: METB N: DL-Cysteine
Synon: METB N: Hcys
Synon: METB N: Propanoic acid, 2-amino-3-mercapto-, DL-
Synon: METB N: Zystein
Synon: METB CAS: 3374-22-9
Synon: METB KEGG: C00097
Synon: METB MAPMAN: Cysteine
Synon: METB InChI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)
Synon: METB InChIKey: XUJNEKJLAYXESH-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a1e1c98d-3750-4185-a1e4-b35ed986f3a0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H31NO2SSi3
MW: 337,703
CAS#: NA
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 677
Num Peaks: 85
 72 92; 82 13; 83 9; 84 34; 85 26; 
 86 52; 89 18; 90 20; 91 63; 98 21; 
 99 14; 100 683; 101 95; 102 50; 103 56; 
 104 11; 105 31; 106 12; 107 3; 112 13; 
 113 8; 114 41; 115 105; 116 178; 117 69; 
 119 34; 120 61; 121 10; 126 2; 128 8; 
 129 22; 130 64; 131 81; 132 246; 133 117; 
 134 34; 135 13; 142 5; 144 14; 146 61; 
 150 10; 151 4; 155 103; 156 44; 157 16; 
 158 16; 159 12; 160 13; 161 8; 163 31; 
 164 6; 165 4; 172 20; 173 6; 174 58; 
 175 10; 177 2; 188 16; 190 11; 191 7; 
 202 5; 203 19; 204 51; 205 31; 206 13; 
 216 12; 218 860; 219 170; 220 1000; 221 222; 
 222 148; 223 25; 224 8; 227 4; 232 34; 
 233 8; 234 6; 246 15; 247 6; 294 47; 
 295 14; 296 10; 299 8; 322 13; 323 4; 

Name: M000206_A156003-101-xxx_NA_525950,75_TRUE_MDN35_FAME_Cinnamic acid, trans- (1TMS)
Synon: MST N: Cinnamic acid, trans- (1TMS)
Synon: RI: 525950,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A156003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A156003-101-xxx_
Synon: MST SEL MASS: 161|135|131|145|192
Synon: METB: M000206_E-_preferred
Synon: METB N: (2E)-3-phenyl-2-propenoic acid
Synon: METB N: (2E)-3-phenylacrylic acid
Synon: METB N: (2E)-3-phenylprop-2-enoic acid
Synon: METB N: (E)-3-phenyl-2-propenoic acid
Synon: METB N: (E)-cinnamic acid
Synon: METB N: 2-Propenoic acid, 3-phenyl-
Synon: METB N: 2-Propenoic acid, 3-phenyl-, E-
Synon: METB N: 3-phenyl-2-propenoic acid
Synon: METB N: Cinnamic acid
Synon: METB N: Cinnamic acid, E-
Synon: METB N: Cinnamic acid, EZ-
Synon: METB N: Cinnamic acid, trans-
Synon: METB N: PHENYLETHYLENECARBOXYLIC ACID
Synon: METB N: trans-3-phenylacrylic acid
Synon: METB N: trans-3-Phenylacrylic acid
Synon: METB N: trans-beta-carboxystyrene
Synon: METB N: trans-Cinnamate
Synon: METB N: trans-cinnamic acid
Synon: METB N: trans-Cinnamic acid
Synon: METB N: trans-Zimtsaeure
Synon: METB CAS: 140-10-3
Synon: METB KEGG: C00423
Synon: METB MAPMAN: trans-Cinnamate
Synon: METB InChI: InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
Synon: METB InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/01925046-c037-4199-b6f8-066ad1ea15c7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H16O2Si
MW: 220,340
CAS#: 2078-20-8
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 678
Num Peaks: 100
 70 9; 71 16; 72 30; 76 221; 77 869; 
 78 66; 81 7; 84 3; 85 42; 86 7; 
 87 13; 88 3; 89 19; 90 7; 91 27; 
 92 3; 93 5; 94 4; 95 2; 98 7; 
 99 42; 100 3; 101 34; 102 380; 103 977; 
 104 90; 105 15; 106 1; 107 5; 113 1; 
 114 2; 115 24; 116 9; 117 12; 118 7; 
 119 6; 120 3; 121 8; 122 1; 127 3; 
 128 7; 129 30; 130 21; 131 1000; 132 104; 
 133 51; 134 9; 135 261; 136 34; 137 11; 
 141 2; 142 11; 143 14; 144 4; 145 412; 
 146 62; 150 2; 151 2; 152 2; 153 1; 
 155 2; 156 2; 157 2; 158 1; 159 67; 
 160 14; 161 780; 162 133; 163 36; 164 4; 
 173 2; 175 3; 176 22; 177 5; 178 3; 
 179 2; 181 2; 185 2; 186 2; 187 1; 
 188 4; 192 20; 193 4; 194 1; 201 2; 
 203 3; 204 3; 205 842; 206 154; 207 41; 
 208 6; 209 3; 211 2; 219 30; 220 266; 
 221 49; 222 12; 223 2; 233 3; 292 2; 

Name: M000241_A156004-101-xxx_NA_480425,62_TRUE_MDN35_FAME_Undecanoic acid (1TMS)
Synon: MST N: Undecanoic acid (1TMS)
Synon: RI: 480425,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A156004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A156004-101-xxx_
Synon: MST SEL MASS: 243|117|129|132|145
Synon: METB: M000241_n-_preferred
Synon: METB N: 1-decanecarboxylic acid
Synon: METB N: CH3-[CH2]9-COOH
Synon: METB N: hendecanoic acid
Synon: METB N: Hendecanoic acid
Synon: METB N: n-undecanoic acid
Synon: METB N: n-undecoic acid
Synon: METB N: n-undecylic acid
Synon: METB N: UDA
Synon: METB N: undecanoic acid
Synon: METB N: Undecanoic acid
Synon: METB N: Undecanoic acid, n-
Synon: METB N: undecoic acid
Synon: METB N: undecylic acid
Synon: METB N: Undekansaeure
Synon: METB CAS: 112-37-8
Synon: METB KEGG: C08571
Synon: METB MAPMAN: Undecanoate
Synon: METB InChI: InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
Synon: METB InChIKey: ZDPHROOEEOARMN-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4e29ec40-1ebd-4b8f-a13b-c3605ec7af0f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H30O2Si
MW: 258,473
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 679
Num Peaks: 98
 70 19; 71 22; 72 64; 76 95; 77 70; 
 78 7; 79 24; 80 3; 81 67; 82 8; 
 83 47; 84 26; 85 30; 86 16; 87 12; 
 88 10; 89 22; 90 5; 91 7; 92 2; 
 93 13; 94 2; 95 75; 96 8; 97 26; 
 98 28; 99 24; 100 5; 101 20; 102 4; 
 103 5; 105 38; 106 3; 107 6; 109 15; 
 110 2; 111 11; 112 17; 113 4; 115 9; 
 116 63; 117 1000; 118 96; 119 41; 120 2; 
 121 2; 123 1; 124 2; 125 6; 126 5; 
 127 4; 128 3; 129 402; 130 51; 131 216; 
 132 313; 133 50; 134 14; 135 3; 139 3; 
 140 3; 141 2; 143 32; 144 4; 145 146; 
 146 20; 155 1; 157 12; 158 2; 159 24; 
 160 3; 161 1; 167 2; 169 2; 171 12; 
 172 2; 173 8; 174 2; 185 12; 186 2; 
 187 11; 188 2; 199 22; 200 4; 201 24; 
 202 4; 213 2; 215 17; 216 2; 229 3; 
 230 1; 243 402; 244 78; 245 22; 246 2; 
 257 2; 258 10; 259 3; 

Name: M000446_A156005-101-xxx_NA_459686,66_TRUE_MDN35_FAME_Maleamic acid, N-ethyl- (2TMS)
Synon: MST N: Maleamic acid, N-ethyl- (2TMS)
Synon: RI: 459686,66
Synon: RI MDN35 FAME: TRUE
Synon: MST: A156005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A156005-101-xxx_
Synon: MST SEL MASS: 198|244|259|171|287
Synon: METB: M000446_Z-_preferred
Synon: METB N: Maleamic acid, N-ethyl-
Synon: METB N: N-Ethylmaleamic acid
Synon: METB CAS: 4166-67-0
Synon: METB InChI: InChI=1S/C6H9NO3/c1-2-7-5(8)3-4-6(9)10/h3-4H,2H2,1H3,(H,7,8)(H,9,10)/b4-3-
Synon: METB InChIKey: HBQGCOWNLUOCBU-ARJAWSKDSA-N
Synon: METB CLASS: Amide (Carboxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/74059c16-95ec-4ccd-9d44-1eedc4b6db9b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H25NO3Si2
MW: 287,503
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 680
Num Peaks: 389
 70 245; 71 155; 72 394; 76 124; 77 129; 
 78 49; 79 68; 80 675; 81 270; 82 956; 
 83 162; 84 90; 85 98; 86 153; 87 180; 
 88 33; 89 55; 90 11; 91 11; 92 7; 
 93 10; 94 27; 95 38; 96 225; 97 397; 
 98 115; 99 74; 100 198; 101 83; 102 117; 
 103 153; 104 26; 105 83; 106 10; 107 11; 
 108 12; 109 11; 110 448; 111 53; 112 55; 
 113 59; 114 76; 115 124; 116 65; 117 142; 
 118 26; 119 61; 120 9; 121 7; 122 7; 
 123 6; 124 25; 125 150; 126 57; 127 57; 
 128 113; 129 37; 130 15; 131 513; 132 97; 
 133 459; 134 66; 135 45; 136 7; 137 5; 
 138 6; 139 7; 140 45; 141 22; 142 246; 
 143 59; 144 22; 145 11; 146 19; 150 78; 
 151 24; 152 26; 153 14; 154 148; 155 29; 
 156 38; 157 18; 158 14; 159 15; 160 7; 
 161 3; 162 6; 163 8; 164 3; 165 2; 
 166 4; 167 2; 168 69; 169 155; 170 435; 
 171 598; 172 93; 173 116; 174 46; 175 20; 
 176 6; 177 3; 178 1; 179 0; 180 2; 
 181 2; 182 13; 183 5; 184 18; 185 6; 
 186 8; 187 6; 188 6; 189 7; 190 8; 
 191 3; 192 1; 193 1; 195 2; 196 33; 
 197 31; 198 1000; 199 163; 200 54; 201 37; 
 202 15; 203 8; 204 26; 205 6; 206 3; 
 207 0; 210 1; 211 1; 212 3; 213 7; 
 214 17; 215 128; 216 42; 217 42; 218 10; 
 219 4; 220 1; 221 1; 225 1; 226 3; 
 227 2; 228 93; 229 20; 230 26; 231 9; 
 232 6; 233 3; 234 1; 236 1; 238 1; 
 240 1; 241 1; 242 13; 243 10; 244 781; 
 245 185; 246 76; 247 12; 248 4; 249 2; 
 250 2; 251 2; 252 1; 253 1; 254 2; 
 255 1; 256 1; 257 1; 258 71; 259 150; 
 260 40; 261 14; 262 4; 263 2; 264 1; 
 265 0; 266 1; 270 1; 272 68; 273 15; 
 274 6; 275 1; 276 1; 277 1; 278 1; 
 279 1; 280 1; 281 1; 282 0; 286 1; 
 287 49; 288 12; 289 5; 290 2; 291 2; 
 292 2; 293 1; 294 1; 295 1; 296 1; 
 297 0; 306 1; 307 1; 308 1; 309 1; 
 310 1; 311 0; 312 0; 313 1; 321 1; 
 322 1; 323 1; 324 1; 325 0; 326 0; 
 327 1; 328 0; 329 1; 338 1; 339 0; 
 340 1; 341 0; 342 1; 344 0; 345 0; 
 355 1; 357 1; 358 1; 359 0; 360 1; 
 361 1; 362 1; 364 1; 367 1; 370 1; 
 371 0; 373 0; 374 0; 375 1; 377 1; 
 378 1; 379 1; 380 0; 384 1; 391 1; 
 394 1; 395 1; 396 1; 398 1; 399 0; 
 400 1; 401 1; 404 1; 406 0; 412 1; 
 413 1; 414 1; 415 1; 416 1; 417 1; 
 418 1; 421 1; 425 1; 427 0; 429 1; 
 430 1; 432 0; 433 0; 434 1; 435 0; 
 436 0; 438 1; 442 1; 446 1; 447 1; 
 448 1; 449 1; 450 1; 451 0; 453 1; 
 454 1; 455 0; 457 1; 459 1; 463 1; 
 464 0; 465 1; 466 0; 467 1; 468 1; 
 471 1; 472 1; 473 1; 474 1; 476 1; 
 479 1; 480 1; 483 1; 484 0; 485 1; 
 487 1; 488 0; 490 1; 491 1; 492 1; 
 493 1; 494 1; 495 0; 496 1; 498 1; 
 499 0; 501 1; 503 1; 504 0; 505 1; 
 507 1; 508 1; 509 1; 510 1; 511 0; 
 513 1; 515 1; 516 1; 517 1; 518 1; 
 519 1; 521 1; 523 1; 525 1; 529 1; 
 531 1; 532 1; 534 0; 535 1; 536 0; 
 538 1; 539 0; 540 1; 541 1; 542 0; 
 545 1; 546 1; 547 1; 548 1; 549 1; 
 550 0; 551 1; 552 1; 553 0; 554 1; 
 555 1; 556 1; 557 0; 558 1; 561 1; 
 562 1; 563 0; 564 1; 566 1; 567 1; 
 568 1; 569 1; 571 1; 572 1; 573 0; 
 574 1; 576 2; 577 1; 578 1; 579 0; 
 581 1; 582 1; 583 1; 584 1; 588 1; 
 589 1; 590 1; 591 1; 592 1; 593 1; 
 594 1; 595 1; 596 0; 597 0; 

Name: M000536_A156006-101-xxx_NA_490740,62_TRUE_MDN35_FAME_Phenethylamine (2TMS)
Synon: MST N: Phenethylamine (2TMS)
Synon: RI: 490740,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A156006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A156006-101-xxx_
Synon: MST SEL MASS: 174|250|100|86|91
Synon: METB: M000536_no_preferred
Synon: METB N: 2-Phenethylamine
Synon: METB N: 2-phenylethanamine
Synon: METB N: 2-phenylethylamine
Synon: METB N: benzeneethanamine
Synon: METB N: beta-aminoethylbenzene
Synon: METB N: beta-phenethylamine
Synon: METB N: beta-Phenylethylamine
Synon: METB N: Ethanamine, 2-phenyl-
Synon: METB N: Ethane, 1-phenyl-2-amino-
Synon: METB N: Phenethylamine
Synon: METB N: Phenylethylamine
Synon: METB CAS: 64-04-0
Synon: METB KEGG: C05332
Synon: METB InChI: InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
Synon: METB InChIKey: BHHGXPLMPWCGHP-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c558ef80-2a76-4273-964b-bd30ecc3ce8f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H27NSi2
MW: 265,542
CAS#: 58367-45-6
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 681
Num Peaks: 114
 70 31; 71 21; 72 42; 76 5; 77 45; 
 78 15; 79 27; 80 2; 81 3; 82 1; 
 83 6; 84 10; 85 21; 86 725; 87 68; 
 88 28; 89 18; 90 8; 91 338; 92 26; 
 93 6; 94 1; 95 3; 97 1; 98 2; 
 99 13; 100 371; 101 55; 102 39; 103 26; 
 104 9; 105 36; 106 4; 107 10; 108 1; 
 109 1; 110 1; 111 1; 112 1; 113 13; 
 114 13; 115 14; 116 42; 117 73; 118 22; 
 119 14; 120 3; 121 45; 122 6; 123 2; 
 126 0; 127 0; 128 1; 129 10; 130 84; 
 131 48; 132 13; 133 15; 134 3; 135 14; 
 136 2; 137 1; 139 0; 141 1; 142 1; 
 143 4; 144 25; 145 14; 146 11; 150 3; 
 151 1; 156 1; 157 3; 158 18; 159 6; 
 160 24; 161 6; 162 40; 163 7; 164 2; 
 165 0; 172 10; 173 3; 174 1000; 175 194; 
 176 179; 177 27; 178 8; 179 1; 180 0; 
 188 0; 189 1; 190 4; 191 2; 192 2; 
 193 1; 202 0; 203 1; 204 0; 205 5; 
 206 2; 216 0; 218 1; 231 3; 232 1; 
 234 4; 235 1; 248 1; 250 75; 251 19; 
 252 7; 253 1; 263 0; 264 1; 

Name: M000000_A156007-101-xxx_NA_0_FALSE_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 0
Synon: RI MDN35 FAME: FALSE
Synon: MST: A156007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A156007-101-xxx_
Synon: MST SEL MASS: 269|254|82|180|198
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/85d55784-aaa5-47f1-84d9-1f421c201fdb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
MW: 269,000
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 682
Num Peaks: 137
 70 74; 71 20; 76 25; 77 46; 78 13; 
 79 65; 80 38; 81 247; 82 1000; 83 557; 
 84 616; 85 60; 86 7; 87 6; 88 7; 
 89 3; 91 34; 92 9; 93 30; 94 152; 
 96 830; 97 635; 98 67; 99 17; 100 5; 
 101 23; 102 4; 103 18; 104 3; 105 19; 
 106 25; 107 21; 108 71; 109 34; 110 145; 
 111 20; 112 11; 113 11; 114 9; 115 9; 
 116 6; 117 10; 118 4; 119 7; 120 9; 
 121 11; 122 29; 123 14; 124 51; 125 16; 
 126 21; 127 9; 129 51; 130 11; 131 9; 
 132 13; 133 4; 134 9; 136 52; 137 13; 
 138 20; 139 3; 140 8; 141 4; 142 14; 
 143 5; 144 7; 145 3; 150 14; 152 94; 
 153 14; 154 6; 155 16; 156 19; 157 7; 
 158 6; 159 2; 160 1; 161 1; 162 1; 
 164 12; 165 2; 166 3; 167 1; 168 3; 
 169 7; 170 8; 171 4; 172 4; 175 1; 
 176 1; 178 5; 180 293; 181 36; 182 13; 
 183 4; 184 18; 185 21; 186 5; 187 1; 
 188 1; 193 1; 194 1; 195 1; 196 6; 
 198 69; 199 10; 200 4; 208 1; 210 6; 
 211 1; 212 35; 213 12; 214 3; 215 1; 
 224 4; 226 101; 227 18; 228 6; 229 1; 
 238 4; 239 1; 240 22; 241 8; 254 150; 
 255 25; 256 8; 257 1; 263 3; 264 2; 
 265 1; 268 9; 269 139; 270 32; 271 7; 
 272 2; 278 1; 

Name: M000954_A156008-101-xxx_NA_514782,25_TRUE_MDN35_FAME_Acetic acid, 2-hydroxyphenyl- (2TMS)
Synon: MST N: Acetic acid, 2-hydroxyphenyl- (2TMS)
Synon: RI: 514782,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A156008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A156008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000954_NA_correct
Synon: METB N: (2-hydroxyphenyl)acetic acid
Synon: METB N: (o-hydroxyphenyl)acetic acid
Synon: METB N: 2-hydroxybenzeneacetic acid
Synon: METB N: 2-Hydroxyphenylacetate
Synon: METB N: 2'-hydroxyphenylacetic acid
Synon: METB N: 2-hydroxyphenylacetic acid
Synon: METB N: 2-Hydroxyphenylacetic acid
Synon: METB N: Acetic acid, 2-hydroxyphenyl-
Synon: METB N: o-hydroxyphenylacetic acid
Synon: METB CAS: 614-75-5
Synon: METB KEGG: C05852
Synon: METB InChI: InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
Synon: METB InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f4dc1751-5ba5-4760-bd8b-7340ab6dde10.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H24O3Si2
MW: 296,510
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 683
Num Peaks: 230
 70 11; 71 16; 72 75; 76 49; 77 150; 
 78 87; 79 41; 80 4; 81 11; 82 14; 
 83 15; 84 6; 85 18; 86 4; 87 15; 
 88 9; 89 143; 90 69; 91 167; 92 16; 
 93 18; 94 3; 95 18; 96 5; 97 7; 
 98 2; 99 4; 100 1; 101 13; 102 26; 
 103 127; 104 46; 105 244; 106 76; 107 21; 
 108 3; 109 15; 110 3; 111 14; 112 4; 
 113 4; 114 2; 115 44; 116 14; 117 74; 
 118 25; 119 137; 120 22; 121 86; 122 12; 
 123 20; 124 3; 125 2; 126 1; 127 1; 
 128 2; 129 5; 130 2; 131 79; 132 16; 
 133 283; 134 143; 135 246; 136 31; 137 49; 
 138 6; 139 3; 140 1; 141 1; 142 1; 
 143 6; 144 2; 145 19; 146 8; 150 166; 
 151 103; 152 13; 153 5; 154 2; 155 3; 
 156 3; 157 3; 158 3; 159 9; 160 5; 
 161 150; 162 29; 163 259; 164 1000; 165 192; 
 166 49; 167 9; 168 2; 169 1; 170 1; 
 171 1; 172 1; 173 2; 174 1; 175 12; 
 176 6; 177 159; 178 32; 179 205; 180 39; 
 181 35; 182 8; 183 3; 184 1; 185 1; 
 186 0; 187 0; 188 0; 189 2; 190 2; 
 191 4; 192 2; 193 17; 194 5; 195 44; 
 196 10; 197 4; 198 1; 199 1; 200 0; 
 201 1; 202 0; 203 1; 204 1; 205 4; 
 206 52; 207 25; 208 33; 209 239; 210 74; 
 211 28; 212 6; 213 2; 214 1; 215 1; 
 216 1; 217 2; 218 2; 219 6; 220 5; 
 221 12; 222 5; 223 18; 224 8; 225 82; 
 226 34; 227 12; 228 4; 229 2; 230 1; 
 231 1; 232 1; 233 4; 234 2; 235 46; 
 236 20; 237 209; 238 74; 239 28; 240 7; 
 241 2; 242 2; 243 2; 244 3; 245 3; 
 246 4; 247 4; 248 3; 249 4; 250 2; 
 251 6; 252 16; 253 956; 254 325; 255 120; 
 256 25; 257 5; 258 1; 259 0; 260 0; 
 261 0; 262 0; 263 1; 264 2; 265 3; 
 266 3; 267 6; 268 3; 269 3; 270 3; 
 271 3; 272 3; 273 3; 274 2; 275 1; 
 276 0; 279 1; 280 5; 281 342; 282 106; 
 283 40; 284 8; 285 2; 286 1; 287 2; 
 288 3; 289 3; 290 3; 291 3; 292 3; 
 293 1; 294 0; 295 5; 296 572; 297 148; 
 298 58; 299 10; 300 2; 301 0; 302 0; 
 303 0; 304 0; 316 0; 317 0; 318 0; 

Name: M000925_A156009-101-xxx_NA_514127,69_TRUE_MDN35_FAME_Maleamic acid (2TMS) BP
Synon: MST N: Maleamic acid (2TMS) BP
Synon: RI: 514127,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A156009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A156009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000925_NA_correct
Synon: METB N: (2Z)-4-amino-4-oxobut-2-enoic acid
Synon: METB N: (Z)-4-amino-4-oxo-2-butenoic acid
Synon: METB N: maleamic acid
Synon: METB N: Maleamic acid
Synon: METB CAS: 557-24-4
Synon: METB KEGG: C01596
Synon: METB InChI: InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-
Synon: METB InChIKey: FSQQTNAZHBEJLS-UPHRSURJSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b26f81ca-1a2c-4332-a7db-b435e8ba3ceb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H21NO3Si2
MW: 259,450
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 684
Num Peaks: 257
 70 76; 71 28; 72 121; 76 203; 77 125; 
 78 9; 79 8; 80 124; 81 14; 82 13; 
 83 179; 84 90; 85 50; 86 42; 87 19; 
 88 8; 89 18; 90 2; 91 5; 92 1; 
 93 4; 94 3; 95 3; 96 9; 97 10; 
 98 36; 99 38; 100 108; 101 31; 102 20; 
 103 18; 104 4; 105 7; 106 1; 107 2; 
 108 2; 109 2; 110 17; 111 10; 112 52; 
 113 28; 114 8; 115 51; 116 16; 117 32; 
 118 7; 119 14; 120 2; 121 1; 122 1; 
 123 1; 124 29; 125 8; 126 76; 127 53; 
 128 18; 129 26; 130 26; 131 33; 132 37; 
 133 175; 134 27; 135 15; 136 2; 137 1; 
 138 3; 139 2; 140 10; 141 33; 142 286; 
 143 63; 144 21; 145 15; 146 13; 150 12; 
 151 5; 152 1; 153 2; 154 186; 155 25; 
 156 14; 157 17; 158 10; 159 5; 160 5; 
 161 1; 162 1; 163 0; 164 0; 165 0; 
 166 0; 167 0; 168 3; 169 13; 170 15; 
 171 6; 172 11; 173 14; 174 9; 175 3; 
 176 1; 177 0; 178 0; 179 0; 180 0; 
 181 0; 182 2; 183 1; 184 6; 185 2; 
 186 3; 187 1; 188 1; 189 0; 190 0; 
 191 0; 192 0; 193 0; 194 0; 195 0; 
 196 0; 197 0; 198 2; 199 1; 200 16; 
 201 24; 202 6; 203 3; 204 1; 205 0; 
 206 0; 207 1; 208 0; 209 0; 210 0; 
 211 0; 212 0; 213 1; 214 6; 215 6; 
 216 41; 217 13; 218 5; 219 1; 220 1; 
 221 1; 222 0; 223 0; 224 0; 225 0; 
 226 1; 227 1; 228 19; 229 6; 230 3; 
 231 1; 232 0; 233 0; 234 0; 235 0; 
 236 0; 237 0; 238 0; 239 0; 240 0; 
 242 1; 243 4; 244 1000; 245 212; 246 94; 
 247 13; 248 3; 249 1; 250 0; 251 0; 
 252 0; 253 0; 254 0; 255 0; 258 0; 
 259 12; 260 3; 261 1; 262 0; 263 0; 
 264 0; 265 0; 266 0; 267 0; 276 0; 
 277 0; 278 0; 279 0; 280 0; 281 0; 
 282 0; 283 0; 293 0; 294 0; 295 0; 
 296 0; 297 0; 308 0; 309 0; 310 0; 
 311 0; 312 0; 313 0; 316 0; 325 0; 
 326 0; 327 0; 328 0; 329 0; 341 0; 
 342 0; 343 0; 344 0; 345 0; 355 0; 
 356 0; 357 0; 358 0; 362 0; 363 0; 
 379 0; 380 0; 385 0; 399 0; 400 0; 
 401 0; 402 0; 403 0; 413 0; 415 0; 
 418 0; 428 0; 429 0; 430 0; 431 0; 
 432 0; 433 0; 448 0; 459 0; 460 0; 
 465 0; 475 0; 476 0; 478 0; 512 0; 
 516 0; 537 0; 549 0; 566 0; 586 0; 
 588 0; 599 0; 

Name: M000932_A156011-101-xxx_NA_492439,34_TRUE_MDN35_FAME_Uracil, dihydro- (2TMS)
Synon: MST N: Uracil, dihydro- (2TMS)
Synon: RI: 492439,34
Synon: RI MDN35 FAME: TRUE
Synon: MST: A156011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A156011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000932_NA_correct
Synon: METB N: 2,4(1H,3H)-pyrimidinedione, dihydro-
Synon: METB N: 2,4-Dioxotetrahydropyrimidine
Synon: METB N: 5,6-dihydro-2,4-dihydroxypyrimidine
Synon: METB N: 5,6-Dihydro-2,4-dihydroxypyrimidine
Synon: METB N: 5,6-dihydrouracil
Synon: METB N: 5,6-Dihydrouracil
Synon: METB N: dihydropyrimidine-2,4(1H,3H)-dione
Synon: METB N: Dihydrouracil
Synon: METB N: Dihydrouracile
Synon: METB N: Hydrouracil
Synon: METB N: Uracil, dihydro-
Synon: METB CAS: 504-07-4
Synon: METB KEGG: C00429
Synon: METB InChI: InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)
Synon: METB InChIKey: OIVLITBTBDPEFK-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/00e99e3d-1bd6-4965-b31f-af3470731e66.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H22N2O2Si2
MW: 258,465
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 685
Num Peaks: 168
 70 477; 71 158; 72 826; 76 33; 77 65; 
 78 37; 79 38; 80 3; 81 3; 82 12; 
 83 19; 84 71; 85 138; 86 368; 87 84; 
 88 26; 89 33; 90 4; 91 4; 92 6; 
 93 705; 94 58; 95 10; 96 6; 97 10; 
 98 47; 99 255; 100 1000; 101 127; 102 67; 
 103 43; 104 9; 105 23; 106 4; 107 3; 
 108 0; 109 3; 110 2; 111 11; 112 12; 
 113 71; 114 128; 115 95; 116 50; 117 87; 
 118 17; 119 15; 120 2; 121 1; 122 1; 
 123 1; 124 1; 125 4; 126 52; 127 44; 
 128 60; 129 28; 130 22; 131 161; 132 62; 
 133 129; 134 22; 135 10; 136 1; 137 0; 
 138 0; 139 6; 140 3; 141 5; 142 23; 
 143 14; 144 6; 145 5; 146 5; 150 26; 
 151 6; 152 0; 153 7; 154 1; 155 3; 
 156 4; 157 64; 158 23; 159 10; 160 5; 
 161 4; 162 1; 163 0; 164 0; 167 1; 
 168 1; 169 28; 170 8; 171 53; 172 19; 
 173 20; 174 19; 175 5; 176 2; 177 0; 
 179 0; 181 0; 182 0; 183 2; 184 2; 
 185 6; 186 2; 187 2; 188 1; 189 2; 
 198 0; 199 1; 200 1; 201 482; 202 105; 
 203 49; 204 7; 205 1; 206 0; 207 0; 
 208 0; 213 4; 214 1; 215 1; 216 1; 
 217 1; 218 1; 219 1; 220 1; 221 0; 
 222 1; 223 0; 224 0; 225 1; 226 0; 
 227 2; 228 2; 229 2; 230 1; 231 1; 
 232 1; 233 0; 234 0; 239 0; 240 0; 
 241 59; 242 20; 243 741; 244 178; 245 84; 
 246 14; 247 3; 248 1; 249 0; 250 0; 
 251 0; 252 0; 253 0; 255 3; 257 214; 
 258 104; 259 37; 260 10; 261 2; 262 1; 
 263 0; 264 0; 276 0; 

Name: M000000_A156012-101-xxx_NA_495645,03_PRED_MDN35_FAME_D156267
Synon: MST N: D156267
Synon: RI: 495645,03
Synon: RI MDN35 FAME: PRED
Synon: MST: A156012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A156012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b17704d6-5040-4c06-b6a7-e59b738d5927.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 686
Num Peaks: 195
 70 33; 71 15; 72 57; 76 27; 77 65; 
 78 18; 79 7; 80 13; 82 19; 83 18; 
 84 35; 85 6; 86 5; 87 42; 88 6; 
 89 55; 90 15; 91 69; 92 9; 93 5; 
 97 16; 98 2; 99 7; 100 21; 101 124; 
 102 14; 103 1000; 104 86; 105 40; 106 5; 
 108 3; 110 17; 111 6; 112 40; 113 16; 
 114 9; 115 60; 116 18; 117 198; 118 24; 
 119 34; 120 267; 121 14; 127 9; 128 5; 
 129 70; 130 72; 131 51; 132 4; 133 336; 
 134 36; 135 31; 136 5; 137 4; 140 168; 
 141 19; 142 6; 143 194; 144 24; 145 34; 
 146 112; 156 8; 157 37; 158 2; 159 53; 
 162 4; 166 171; 167 16; 171 9; 172 10; 
 173 13; 174 29; 175 167; 176 24; 177 130; 
 178 16; 184 78; 185 217; 186 24; 187 8; 
 188 44; 189 223; 190 42; 191 27; 193 4; 
 199 8; 200 14; 201 4; 202 2; 207 6; 
 209 72; 212 2; 214 2; 215 7; 217 27; 
 218 9; 219 10; 221 45; 222 6; 226 3; 
 227 3; 230 11; 231 99; 232 14; 233 9; 
 235 2; 240 5; 241 2; 243 5; 244 23; 
 245 89; 246 15; 247 4; 255 2; 258 9; 
 259 76; 260 84; 261 21; 262 7; 263 6; 
 264 5; 272 2; 273 5; 274 22; 275 134; 
 276 18; 277 8; 284 3; 288 2; 289 5; 
 300 2; 301 2; 302 5; 304 10; 305 36; 
 306 4; 309 2; 319 7; 337 3; 340 3; 
 344 3; 349 4; 350 3; 353 4; 354 2; 
 361 5; 366 3; 369 2; 371 2; 372 3; 
 373 2; 376 5; 377 4; 379 3; 385 3; 
 399 4; 403 2; 404 2; 409 4; 413 3; 
 421 3; 438 3; 449 4; 450 4; 452 4; 
 453 2; 455 3; 457 3; 475 2; 481 3; 
 485 6; 496 4; 497 2; 498 3; 502 2; 
 504 2; 506 3; 513 2; 516 2; 520 5; 
 530 4; 535 4; 539 4; 548 3; 552 3; 
 555 4; 559 2; 562 2; 564 3; 568 4; 
 572 3; 575 4; 589 6; 597 2; 599 3; 

Name: M000000_A156013-101-xxx_NA_481956_TRUE_MDN35_FAME_NA156013 (classified unknown)
Synon: MST N: NA156013 (classified unknown)
Synon: RI: 481956
Synon: RI MDN35 FAME: TRUE
Synon: MST: A156013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A156013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ca89472e-4d12-4a88-ae52-d47fd6582798.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 687
Num Peaks: 272
 70 194; 71 77; 72 363; 76 32; 77 23; 
 78 4; 79 13; 80 14; 81 7; 82 32; 
 83 37; 84 214; 85 93; 86 114; 87 77; 
 88 15; 89 20; 90 3; 91 6; 92 2; 
 93 28; 94 3; 95 5; 96 8; 97 13; 
 98 57; 99 67; 100 600; 101 89; 102 52; 
 103 96; 104 14; 105 51; 106 6; 107 13; 
 108 3; 109 3; 110 7; 111 43; 112 30; 
 113 50; 114 38; 115 91; 116 44; 117 141; 
 118 25; 119 45; 120 7; 121 6; 122 2; 
 123 2; 124 3; 125 12; 126 58; 127 29; 
 128 75; 129 31; 130 53; 131 524; 132 111; 
 133 294; 134 43; 135 25; 136 3; 137 6; 
 138 4; 139 8; 140 16; 141 7; 142 28; 
 143 34; 144 47; 145 17; 146 14; 150 19; 
 151 8; 152 5; 153 102; 154 33; 155 66; 
 156 38; 157 130; 158 232; 159 54; 160 32; 
 161 7; 162 1; 163 4; 164 1; 165 4; 
 166 3; 167 16; 168 7; 169 8; 170 18; 
 171 28; 172 42; 173 24; 174 47; 175 12; 
 176 6; 177 4; 178 2; 179 9; 180 9; 
 181 143; 182 32; 183 19; 184 15; 185 306; 
 186 76; 187 34; 188 34; 189 19; 190 7; 
 191 10; 192 3; 193 4; 194 2; 195 4; 
 196 12; 197 8; 198 10; 199 14; 200 23; 
 201 25; 202 9; 203 5; 204 5; 205 14; 
 206 6; 207 26; 208 6; 209 4; 210 3; 
 211 27; 212 10; 213 11; 214 17; 215 7; 
 216 14; 217 5; 218 4; 219 2; 220 2; 
 221 53; 222 13; 223 11; 224 3; 225 15; 
 226 23; 227 45; 228 29; 229 17; 230 10; 
 231 6; 232 34; 233 9; 234 4; 235 1; 
 236 1; 237 1; 238 3; 239 107; 240 44; 
 241 1000; 242 210; 243 105; 244 19; 245 6; 
 246 47; 247 12; 248 7; 249 2; 250 1; 
 251 1; 253 8; 254 22; 255 205; 256 94; 
 257 61; 258 23; 259 7; 260 3; 261 3; 
 262 2; 263 1; 264 1; 267 1; 268 2; 
 269 20; 270 86; 271 37; 272 20; 273 7; 
 274 3; 275 5; 276 3; 277 1; 279 1; 
 282 1; 283 2; 284 2; 285 9; 286 5; 
 287 6; 288 4; 289 3; 290 2; 291 2; 
 293 1; 295 2; 296 3; 297 2; 298 2; 
 299 7; 300 5; 301 22; 302 11; 303 6; 
 304 1; 305 1; 307 1; 311 2; 312 6; 
 313 61; 314 30; 315 14; 316 8; 317 3; 
 318 1; 320 0; 322 1; 323 1; 325 1; 
 326 2; 327 6; 328 67; 329 937; 330 339; 
 331 151; 332 36; 333 8; 334 3; 335 5; 
 336 4; 337 4; 338 4; 339 4; 340 5; 
 341 2; 342 3; 343 82; 344 784; 345 264; 
 346 120; 347 26; 348 5; 349 2; 350 1; 
 351 1; 363 1; 364 1; 365 1; 366 0; 
 378 1; 380 1; 382 1; 393 0; 448 0; 
 460 1; 481 0; 

Name: M000000_A156014-101-xxx_NA_489750,97_PRED_MDN35_FAME_Cis,cis-Muconic-acid_2TMS
Synon: MST N: Cis,cis-Muconic-acid_2TMS
Synon: RI: 489750,97
Synon: RI MDN35 FAME: PRED
Synon: MST: A156014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A156014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aeb17e4a-f14b-4c74-9a83-22cea43c9400.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 688
Num Peaks: 306
 70 12; 71 15; 76 53; 77 49; 78 30; 
 79 220; 80 109; 81 20; 82 5; 83 49; 
 84 11; 85 38; 86 5; 87 9; 88 2; 
 89 10; 90 2; 91 16; 92 5; 93 12; 
 94 16; 95 65; 96 13; 97 20; 98 7; 
 99 29; 100 5; 101 5; 102 2; 103 10; 
 104 2; 105 9; 106 1; 107 109; 108 23; 
 109 80; 110 51; 111 90; 112 13; 113 11; 
 114 2; 115 16; 116 5; 117 24; 118 5; 
 119 16; 120 3; 121 6; 122 4; 123 17; 
 124 21; 125 28; 126 12; 128 142; 130 1; 
 131 32; 132 1; 133 159; 134 21; 135 19; 
 136 1; 137 69; 138 21; 139 14; 140 83; 
 141 12; 142 7; 143 14; 144 3; 145 3; 
 150 23; 151 14; 152 7; 153 278; 154 45; 
 155 21; 156 5; 157 10; 158 3; 159 6; 
 160 2; 161 3; 162 1; 163 2; 164 1; 
 165 2; 166 2; 167 24; 169 1000; 170 156; 
 171 275; 172 25; 173 10; 174 3; 175 4; 
 176 2; 177 3; 178 1; 179 4; 180 1; 
 181 42; 182 7; 183 15; 184 5; 185 5; 
 186 3; 187 2; 188 2; 189 2; 190 2; 
 191 3; 192 1; 193 3; 194 1; 195 1; 
 196 260; 197 64; 198 28; 199 6; 200 2; 
 201 3; 202 2; 203 2; 204 1; 205 1; 
 206 1; 207 2; 208 1; 209 6; 210 2; 
 211 4; 212 2; 213 3; 214 2; 215 33; 
 216 6; 217 5; 218 1; 219 1; 220 1; 
 221 1; 222 1; 223 1; 224 1; 225 3; 
 226 3; 227 43; 228 9; 229 5; 230 2; 
 231 1; 232 1; 233 1; 234 1; 235 1; 
 236 1; 237 1; 238 1; 239 1; 240 1; 
 241 10; 242 1; 243 126; 244 24; 245 11; 
 246 2; 247 1; 248 1; 249 1; 250 1; 
 251 1; 252 1; 253 1; 254 1; 255 2; 
 256 2; 257 3; 258 1; 259 1; 260 1; 
 261 1; 262 1; 263 1; 264 1; 265 1; 
 266 1; 267 1; 268 1; 269 1; 270 8; 
 271 341; 272 84; 273 36; 274 5; 275 2; 
 276 1; 277 1; 278 1; 279 1; 280 1; 
 281 1; 282 1; 283 1; 284 1; 285 1; 
 286 124; 287 18; 288 12; 289 2; 290 1; 
 291 1; 292 1; 293 1; 294 1; 295 1; 
 296 1; 297 1; 298 1; 299 1; 300 1; 
 301 1; 302 1; 303 1; 304 1; 305 1; 
 306 1; 307 1; 308 1; 309 1; 310 1; 
 311 1; 312 1; 313 1; 314 1; 315 1; 
 316 1; 317 1; 318 1; 319 1; 320 1; 
 321 1; 322 1; 323 1; 324 1; 325 1; 
 326 1; 327 1; 328 1; 330 1; 331 1; 
 332 1; 333 1; 335 1; 337 1; 338 1; 
 339 1; 340 1; 341 1; 343 1; 344 1; 
 345 1; 346 1; 347 1; 348 1; 349 1; 
 351 1; 352 1; 354 1; 355 1; 356 1; 
 357 1; 358 1; 359 1; 360 1; 361 1; 
 362 1; 363 1; 365 1; 367 1; 368 1; 
 369 1; 370 1; 372 1; 373 1; 374 1; 
 376 1; 379 1; 380 1; 381 1; 382 1; 
 383 1; 389 1; 392 1; 394 1; 398 1; 
 399 1; 410 1; 411 1; 412 1; 413 1; 
 424 1; 433 1; 434 1; 448 1; 455 1; 
 466 1; 

Name: M000000_A156015-101-xxx_NA_493396,56_PRED_MDN35_FAME_Unknown#bth-pae-038
Synon: MST N: Unknown#bth-pae-038
Synon: RI: 493396,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A156015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A156015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/27a90e03-3ea0-4085-b8ee-e29d10f96878.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 689
Num Peaks: 64
 70 13; 71 6; 79 8; 81 125; 83 17; 
 87 3; 88 4; 89 86; 90 4; 93 4; 
 97 7; 99 5; 111 6; 112 5; 114 12; 
 119 3; 122 2; 124 2; 127 64; 129 20; 
 135 2; 137 2; 139 14; 151 1; 155 20; 
 169 3; 172 4; 175 2; 176 1; 179 1; 
 183 4; 185 1000; 188 3; 191 5; 194 2; 
 195 1; 196 1; 197 1; 198 1; 199 2; 
 200 1; 220 1; 221 2; 229 1; 232 1; 
 233 1; 241 1; 244 2; 245 1; 248 1; 
 251 1; 252 1; 257 1; 259 24; 266 1; 
 273 1; 276 3; 277 1; 287 10; 290 3; 
 291 1; 306 1; 314 1; 355 1; 

Name: M000011_A157001-101-xxx_NA_492082,22_PRED_MDN35_FAME_Phenylalanine (1TMS)
Synon: MST N: Phenylalanine (1TMS)
Synon: RI: 492082,22
Synon: RI MDN35 FAME: PRED
Synon: MST: A157001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A157001-101-xxx_
Synon: MST SEL MASS: 120|146|91|204|130
Synon: METB: M000011_L-_preferred
Synon: METB N: (2S)-2-amino-3-phenylpropanoic acid
Synon: METB N: (S)-2-Amino-3-phenylpropionic acid
Synon: METB N: (S)-alpha-Amino-beta-phenylpropionic acid
Synon: METB N: 2-amino-3-phenylpropanoic acid
Synon: METB N: 3-phenyl-L-alanine
Synon: METB N: alpha-Amino-beta-phenylpropionic acid
Synon: METB N: beta-phenyl-L-alanine
Synon: METB N: F
Synon: METB N: fenilalanina
Synon: METB N: L-Phenyalanine
Synon: METB N: L-phenylalanine
Synon: METB N: L-Phenylalanine
Synon: METB N: Phe
Synon: METB N: Phenylalanin
Synon: METB N: phenylalanine
Synon: METB N: Phenylalanine
Synon: METB N: PHENYLALANINE
Synon: METB N: Phenylalanine, L-
Synon: METB CAS: 63-91-2
Synon: METB KEGG: C00079
Synon: METB MAPMAN: phenylalanine
Synon: METB InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
Synon: METB InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000011_DL-_correct
Synon: METB N: (2S)-2-amino-3-phenylpropanoic acid
Synon: METB N: (S)-2-Amino-3-phenylpropionic acid
Synon: METB N: (S)-alpha-Amino-beta-phenylpropionic acid
Synon: METB N: 2-amino-3-phenylpropanoic acid
Synon: METB N: 3-phenyl-L-alanine
Synon: METB N: alpha-Amino-beta-phenylpropionic acid
Synon: METB N: beta-phenyl-L-alanine
Synon: METB N: F
Synon: METB N: fenilalanina
Synon: METB N: L-Phenyalanine
Synon: METB N: L-phenylalanine
Synon: METB N: L-Phenylalanine
Synon: METB N: Phe
Synon: METB N: Phenylalanin
Synon: METB N: phenylalanine
Synon: METB N: Phenylalanine
Synon: METB N: PHENYLALANINE
Synon: METB N: Phenylalanine, L-
Synon: METB CAS: 150-30-1
Synon: METB KEGG: C00079
Synon: METB MAPMAN: phenylalanine
Synon: METB InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
Synon: METB InChIKey: COLNVLDHVKWLRT-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2efd042c-f627-49c8-8bbf-1a214fb9a784.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H19NO2Si
MW: 237,371
CAS#: 2899-42-5
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 693
Num Peaks: 55
 70 3; 71 3; 72 7; 76 31; 77 103; 
 78 18; 79 8; 80 4; 84 2; 85 3; 
 86 22; 87 23; 88 6; 89 22; 90 11; 
 91 252; 92 40; 93 35; 94 3; 100 6; 
 101 7; 102 20; 103 127; 104 20; 105 4; 
 116 9; 117 13; 118 47; 119 30; 120 1000; 
 121 92; 122 4; 128 14; 130 208; 131 38; 
 132 8; 133 11; 135 2; 146 458; 160 3; 
 161 3; 163 1; 176 12; 177 14; 178 2; 
 193 1; 194 11; 195 2; 204 40; 205 10; 
 206 3; 222 29; 223 5; 224 1; 237 2; 

Name: M001120_A157002-101-xxx_NA_475906,09_TRUE_MDN35_FAME_Malic acid, 3-isopropyl-, threo- (3TMS)
Synon: MST N: Malic acid, 3-isopropyl-, threo- (3TMS)
Synon: RI: 475906,09
Synon: RI MDN35 FAME: TRUE
Synon: MST: A157002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A157002-101-xxx_
Synon: MST SEL MASS: 275|191|265|377|117
Synon: METB: M001120_NA_correct
Synon: METB N: Malic acid, 3-isopropyl-, threo-
Synon: METB KEGG: C04411
Synon: METB InChI: InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5-/m0/s1
Synon: METB InChIKey: RNQHMTFBUSSBJQ-WHFBIAKZSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4e5b63d0-8099-4c86-a1b4-a55d96873b56.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H36O5Si3
MW: 392,711
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 694
Num Peaks: 370
 70 48; 71 90; 72 135; 76 92; 77 66; 
 78 5; 79 18; 80 2; 81 32; 82 18; 
 83 124; 84 23; 85 64; 86 8; 87 26; 
 88 6; 89 35; 90 2; 91 4; 92 2; 
 93 8; 94 3; 95 79; 96 19; 97 315; 
 98 34; 99 101; 100 12; 101 41; 102 28; 
 103 85; 104 12; 105 27; 106 3; 107 3; 
 108 2; 109 6; 110 8; 111 24; 112 5; 
 113 60; 114 7; 115 50; 116 14; 117 368; 
 118 43; 119 51; 120 8; 121 6; 122 2; 
 123 11; 124 2; 125 12; 126 4; 127 27; 
 128 6; 129 19; 130 29; 131 171; 132 28; 
 133 526; 134 75; 135 58; 136 6; 137 3; 
 138 1; 139 2; 140 2; 141 26; 142 9; 
 143 837; 144 106; 145 63; 146 10; 150 74; 
 151 33; 152 4; 153 4; 154 1; 155 8; 
 156 13; 157 519; 158 80; 159 37; 160 5; 
 161 54; 162 9; 163 22; 164 4; 165 2; 
 166 0; 167 1; 168 1; 169 34; 170 7; 
 171 64; 172 10; 173 12; 174 3; 175 21; 
 176 5; 177 78; 178 13; 179 7; 180 1; 
 181 1; 182 0; 183 5; 184 11; 185 37; 
 186 8; 187 7; 188 2; 189 21; 190 35; 
 191 1000; 192 181; 193 83; 194 11; 195 3; 
 196 2; 197 3; 198 1; 199 2; 200 1; 
 201 6; 202 2; 203 9; 204 16; 205 18; 
 206 5; 207 13; 208 3; 209 2; 210 1; 
 211 1; 212 2; 213 105; 214 17; 215 20; 
 216 4; 217 136; 218 24; 219 43; 220 35; 
 221 111; 222 26; 223 15; 224 3; 225 1; 
 226 1; 227 1; 228 1; 229 5; 230 3; 
 231 293; 232 68; 233 43; 234 8; 235 3; 
 236 1; 237 2; 238 1; 239 1; 240 1; 
 241 1; 242 1; 243 43; 244 8; 245 30; 
 246 9; 247 7; 248 2; 249 2; 250 2; 
 251 2; 252 1; 253 1; 254 1; 255 1; 
 256 1; 257 1; 258 1; 259 32; 260 8; 
 261 4; 262 1; 263 1; 264 1; 265 213; 
 266 56; 267 25; 268 5; 269 1; 270 0; 
 271 0; 273 3; 274 5; 275 699; 276 167; 
 277 66; 278 10; 279 3; 280 1; 281 0; 
 282 0; 283 0; 284 0; 285 0; 286 0; 
 287 97; 288 21; 289 18; 290 3; 291 2; 
 292 1; 293 2; 294 1; 295 1; 296 0; 
 297 0; 298 0; 299 7; 300 0; 301 1; 
 302 1; 303 1; 304 1; 305 106; 306 34; 
 307 17; 308 4; 309 1; 310 1; 311 0; 
 312 0; 313 1; 314 0; 315 0; 316 0; 
 319 9; 320 3; 321 1; 322 0; 323 0; 
 324 0; 325 1; 326 1; 327 1; 328 1; 
 329 1; 330 0; 331 0; 332 0; 333 3; 
 334 1; 335 1; 336 0; 337 0; 339 0; 
 340 0; 341 0; 342 0; 343 0; 344 0; 
 347 0; 348 1; 349 30; 350 16; 351 7; 
 352 2; 353 1; 357 0; 358 0; 359 0; 
 360 0; 361 1; 362 1; 363 1; 364 1; 
 365 1; 366 1; 367 0; 368 1; 369 1; 
 370 1; 371 0; 373 0; 374 0; 375 0; 
 376 2; 377 93; 378 34; 379 15; 380 3; 
 381 1; 382 0; 383 0; 384 0; 386 0; 
 387 0; 392 1; 393 0; 394 0; 399 0; 
 400 0; 401 0; 402 0; 403 0; 404 0; 
 418 0; 419 0; 420 0; 421 0; 423 0; 
 434 0; 435 0; 437 0; 441 0; 443 0; 
 453 0; 456 0; 457 0; 458 0; 459 0; 
 465 0; 466 0; 472 0; 476 0; 479 0; 
 481 0; 483 0; 487 0; 492 0; 493 0; 
 499 0; 504 0; 505 0; 506 0; 509 0; 
 513 0; 516 0; 525 0; 527 0; 528 0; 
 531 0; 534 0; 535 0; 538 0; 539 0; 
 544 0; 545 0; 546 0; 548 0; 549 0; 
 552 0; 553 0; 566 0; 567 0; 575 0; 
 576 0; 581 0; 586 0; 587 0; 588 0; 
 589 0; 592 0; 593 0; 594 0; 599 0; 

Name: M000000_A157003-101-xxx_NA_491402,97_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 491402,97
Synon: RI MDN35 FAME: PRED
Synon: MST: A157003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A157003-101-xxx_
Synon: MST SEL MASS: 243|258|103|115|171
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/64f5ea77-f690-4699-b2c5-d70ab8917110.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 695
Num Peaks: 283
 70 215; 71 1000; 72 54; 76 165; 77 104; 
 78 13; 79 8; 80 24; 81 42; 82 93; 
 83 407; 84 88; 85 613; 86 42; 87 72; 
 88 42; 89 303; 90 39; 91 113; 92 13; 
 93 20; 94 17; 95 45; 96 81; 97 386; 
 98 44; 99 195; 100 40; 101 224; 102 49; 
 103 412; 104 54; 105 29; 106 12; 107 15; 
 110 32; 111 177; 112 35; 113 143; 114 49; 
 115 88; 116 61; 121 8; 124 8; 125 66; 
 126 34; 127 71; 128 40; 130 30; 131 8; 
 132 7; 135 10; 137 7; 138 8; 139 20; 
 141 34; 142 19; 143 19; 146 103; 152 12; 
 155 29; 156 10; 158 13; 159 10; 160 12; 
 161 8; 162 22; 166 22; 167 12; 168 17; 
 169 15; 171 56; 172 17; 174 10; 178 12; 
 179 10; 181 10; 183 15; 185 24; 186 37; 
 188 13; 190 10; 191 7; 192 10; 193 17; 
 199 10; 200 8; 205 7; 207 12; 208 13; 
 209 19; 210 12; 211 15; 212 39; 213 12; 
 216 12; 217 57; 218 17; 219 15; 220 10; 
 224 15; 227 7; 228 8; 232 12; 233 7; 
 234 10; 235 13; 236 10; 238 12; 240 10; 
 241 20; 242 17; 243 648; 244 165; 245 34; 
 250 7; 253 8; 254 13; 255 10; 257 13; 
 258 19; 260 13; 262 7; 263 15; 267 8; 
 268 10; 269 8; 271 8; 272 10; 277 15; 
 281 7; 284 7; 285 12; 286 7; 287 15; 
 288 15; 290 7; 291 7; 298 8; 300 12; 
 301 8; 302 10; 303 7; 314 7; 315 12; 
 316 20; 317 13; 318 20; 321 10; 322 8; 
 323 12; 324 12; 325 10; 326 19; 327 19; 
 328 8; 329 17; 330 19; 331 17; 332 12; 
 333 19; 334 15; 335 10; 336 12; 337 12; 
 338 12; 339 17; 340 10; 341 10; 342 13; 
 343 10; 344 12; 345 7; 347 12; 348 20; 
 353 10; 355 20; 356 12; 357 17; 362 13; 
 363 24; 364 17; 365 15; 367 13; 368 13; 
 369 10; 370 10; 371 7; 380 7; 384 8; 
 385 8; 387 8; 388 7; 389 8; 390 8; 
 392 12; 395 10; 397 10; 398 15; 400 10; 
 401 10; 404 10; 406 8; 409 7; 411 10; 
 412 7; 416 19; 417 20; 418 10; 419 20; 
 421 8; 422 13; 423 15; 424 10; 425 7; 
 426 17; 427 19; 428 8; 429 8; 430 10; 
 433 8; 434 10; 435 17; 436 10; 439 7; 
 440 8; 441 12; 442 7; 443 8; 453 8; 
 454 10; 459 13; 460 7; 462 10; 468 13; 
 471 17; 472 20; 475 10; 476 15; 480 15; 
 481 10; 483 8; 484 12; 487 10; 490 13; 
 491 10; 492 8; 496 10; 497 12; 498 8; 
 499 10; 500 7; 501 7; 506 10; 508 10; 
 510 7; 512 15; 513 10; 514 15; 515 8; 
 518 7; 519 7; 522 8; 526 10; 527 13; 
 529 8; 530 10; 531 7; 532 10; 533 8; 
 534 13; 535 7; 537 10; 540 7; 543 7; 
 544 10; 547 8; 548 10; 552 10; 555 7; 
 558 8; 562 7; 565 7; 

Name: M000000_A157004-101-xxx_NA_493824,72_PRED_MDN35_FAME_NA157004
Synon: MST N: NA157004
Synon: RI: 493824,72
Synon: RI MDN35 FAME: PRED
Synon: MST: A157004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A157004-101-xxx_
Synon: MST SEL MASS: 249|247|175|173|109
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1bd58e58-4f8f-4271-9c7a-93c441b35df2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 696
Num Peaks: 119
 70 4; 71 7; 72 33; 76 30; 77 44; 
 78 17; 79 22; 80 4; 81 5; 82 8; 
 83 14; 84 69; 85 44; 86 25; 87 26; 
 88 4; 89 44; 90 21; 91 19; 92 8; 
 93 90; 94 9; 95 44; 96 7; 97 13; 
 98 6; 99 12; 100 4; 101 13; 102 4; 
 103 27; 104 7; 105 541; 106 47; 107 7; 
 108 20; 109 491; 110 169; 111 181; 112 51; 
 113 35; 114 4; 115 21; 117 19; 118 5; 
 119 16; 121 7; 123 6; 124 13; 125 59; 
 126 10; 127 19; 131 297; 132 41; 133 17; 
 137 18; 138 26; 139 21; 140 5; 141 12; 
 143 5; 144 17; 145 594; 146 50; 150 4; 
 152 10; 153 39; 154 10; 155 15; 165 34; 
 166 6; 167 239; 168 34; 169 97; 170 13; 
 171 9; 172 5; 173 1000; 174 79; 175 679; 
 176 51; 177 131; 178 9; 179 5; 183 4; 
 187 11; 189 11; 190 6; 191 5; 193 6; 
 197 33; 198 5; 199 13; 203 230; 204 31; 
 205 155; 206 20; 207 30; 208 4; 209 4; 
 211 5; 212 6; 213 4; 217 7; 227 46; 
 228 8; 229 17; 246 8; 247 767; 248 119; 
 249 522; 250 76; 251 99; 252 11; 262 54; 
 263 9; 264 37; 265 5; 266 6; 

Name: M000000_A157005-101-xxx_NA_488102,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 488102,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A157005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A157005-101-xxx_
Synon: MST SEL MASS: 292|219|173|117|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/94ea406d-d4b1-44db-957a-dedc6b2aa362.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 697
Num Peaks: 338
 70 109; 71 729; 72 50; 76 12; 79 137; 
 80 12; 82 162; 83 72; 85 358; 86 19; 
 87 81; 88 37; 90 34; 91 62; 93 19; 
 94 56; 97 93; 98 22; 99 100; 102 146; 
 103 90; 104 16; 106 84; 107 31; 109 37; 
 113 109; 114 28; 116 37; 117 1000; 118 153; 
 121 40; 124 40; 125 22; 126 16; 127 65; 
 129 386; 130 159; 131 146; 132 72; 133 243; 
 135 31; 137 34; 139 12; 141 146; 142 28; 
 143 128; 145 125; 146 87; 151 50; 157 25; 
 158 19; 160 31; 161 19; 162 44; 163 56; 
 164 25; 165 22; 168 16; 170 16; 173 231; 
 174 109; 176 121; 178 34; 180 19; 181 37; 
 182 16; 183 22; 185 19; 187 12; 189 69; 
 190 69; 191 56; 192 50; 193 37; 194 50; 
 195 47; 196 12; 198 25; 200 12; 204 75; 
 206 59; 207 22; 208 25; 209 12; 212 16; 
 213 22; 214 16; 215 53; 216 16; 218 28; 
 219 280; 220 178; 221 106; 223 100; 224 40; 
 226 12; 228 12; 231 25; 233 37; 234 37; 
 235 28; 236 53; 237 12; 239 16; 240 28; 
 241 22; 242 25; 244 19; 245 12; 246 22; 
 248 69; 250 100; 256 22; 257 34; 259 25; 
 260 34; 261 28; 263 28; 265 47; 268 19; 
 269 31; 270 19; 271 28; 273 28; 274 34; 
 275 37; 276 34; 278 12; 279 12; 281 34; 
 282 22; 283 31; 285 19; 286 25; 287 28; 
 288 25; 289 19; 291 44; 292 445; 293 137; 
 294 97; 295 22; 296 53; 297 12; 298 28; 
 301 16; 302 22; 303 40; 305 128; 306 78; 
 307 53; 308 22; 309 28; 311 25; 312 16; 
 313 100; 314 50; 315 47; 317 19; 319 59; 
 320 37; 322 16; 324 19; 325 28; 326 44; 
 327 37; 328 34; 329 37; 330 50; 331 62; 
 332 28; 333 44; 334 40; 335 12; 336 22; 
 337 28; 338 47; 339 69; 340 31; 341 47; 
 342 37; 346 28; 347 16; 348 22; 349 25; 
 352 28; 353 34; 354 34; 355 16; 356 25; 
 357 22; 358 22; 359 34; 361 28; 363 31; 
 364 40; 365 31; 366 31; 367 12; 368 22; 
 369 16; 370 12; 371 31; 372 40; 373 31; 
 374 25; 375 19; 376 31; 377 31; 378 31; 
 380 22; 383 16; 384 28; 388 25; 389 28; 
 391 31; 392 22; 393 22; 395 28; 398 28; 
 399 16; 400 22; 401 16; 405 16; 406 12; 
 407 19; 408 28; 410 22; 411 22; 412 19; 
 413 25; 414 37; 417 22; 419 16; 421 34; 
 422 56; 423 22; 424 22; 425 31; 426 34; 
 427 31; 428 19; 429 31; 431 19; 432 31; 
 433 31; 434 37; 435 12; 436 34; 437 25; 
 438 22; 440 34; 441 53; 442 31; 446 37; 
 447 19; 448 22; 450 28; 451 16; 452 22; 
 453 22; 457 22; 458 31; 459 25; 461 40; 
 463 16; 464 19; 466 12; 467 22; 468 40; 
 471 31; 472 37; 473 47; 474 16; 475 25; 
 477 22; 478 34; 479 44; 480 25; 481 22; 
 483 19; 484 28; 485 28; 486 22; 487 40; 
 488 12; 491 31; 492 44; 494 31; 495 16; 
 496 16; 497 19; 498 53; 499 28; 502 25; 
 503 28; 505 22; 506 16; 507 28; 508 16; 
 509 25; 510 40; 511 19; 512 12; 513 12; 
 514 19; 515 16; 516 19; 517 12; 518 19; 
 520 16; 522 37; 523 25; 525 25; 526 22; 
 527 22; 529 19; 530 50; 531 37; 534 34; 
 535 37; 536 31; 537 12; 540 34; 541 12; 
 542 28; 543 12; 545 31; 546 22; 548 31; 
 552 37; 558 16; 559 19; 561 12; 564 19; 
 572 12; 575 16; 582 16; 

Name: M000000_A157006-101-xxx_NA_495383,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 495383,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A157006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A157006-101-xxx_
Synon: MST SEL MASS: 292|220|205|217|245
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9a569408-9dc6-40be-83a9-867f060c292d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H40O5Si4
MW: 424,828
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 698
Num Peaks: 77
 72 49; 77 14; 79 37; 83 26; 86 9; 
 87 12; 88 17; 89 46; 93 14; 101 43; 
 102 173; 103 343; 104 32; 105 29; 109 9; 
 115 26; 116 12; 117 412; 118 43; 119 29; 
 129 92; 130 167; 131 104; 133 202; 134 26; 
 135 14; 143 55; 144 9; 150 14; 157 17; 
 159 14; 161 9; 163 20; 174 46; 175 26; 
 176 9; 177 61; 179 9; 189 98; 190 23; 
 191 32; 192 12; 193 9; 203 20; 204 43; 
 205 539; 206 101; 207 37; 208 9; 217 473; 
 218 92; 219 101; 220 620; 221 190; 222 63; 
 223 26; 228 12; 231 9; 232 9; 234 20; 
 245 84; 246 14; 277 40; 291 72; 292 1000; 
 293 254; 294 121; 295 32; 305 20; 307 9; 
 313 9; 319 95; 320 26; 321 20; 379 20; 
 409 29; 410 12; 

Name: M000000_A157007-101-xxx_NA_490499,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 490499,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A157007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A157007-101-xxx_
Synon: MST SEL MASS: 140|166|209|184|200
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6b320447-9ec0-4050-822b-12c01e28b22e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 699
Num Peaks: 168
 70 101; 72 28; 76 19; 77 45; 78 117; 
 80 20; 82 83; 83 35; 84 44; 86 16; 
 90 74; 92 14; 94 10; 96 26; 97 45; 
 98 22; 99 32; 102 8; 107 11; 110 84; 
 112 34; 113 23; 116 7; 122 10; 124 10; 
 126 8; 127 23; 128 15; 134 24; 136 10; 
 138 11; 139 15; 140 1000; 141 58; 142 27; 
 144 14; 150 5; 152 9; 153 13; 159 13; 
 162 12; 166 967; 167 66; 169 16; 170 11; 
 172 31; 179 7; 180 9; 182 12; 184 174; 
 185 46; 186 11; 187 7; 190 5; 199 15; 
 200 57; 201 11; 206 9; 208 13; 209 563; 
 210 55; 213 8; 214 14; 215 12; 218 7; 
 221 7; 222 7; 235 6; 239 12; 250 13; 
 257 9; 261 11; 262 7; 263 10; 264 5; 
 266 12; 268 6; 269 10; 271 9; 277 7; 
 282 11; 283 7; 287 11; 294 8; 295 7; 
 303 12; 304 7; 306 8; 307 9; 308 11; 
 309 6; 310 8; 311 7; 312 10; 314 8; 
 318 8; 321 7; 323 12; 327 8; 328 8; 
 329 7; 332 8; 338 9; 339 9; 351 9; 
 357 6; 363 8; 366 7; 367 12; 368 9; 
 371 7; 379 7; 387 8; 397 7; 398 10; 
 401 11; 402 9; 410 7; 411 14; 413 5; 
 422 8; 429 7; 431 9; 435 6; 439 10; 
 441 7; 442 6; 457 10; 458 6; 461 5; 
 462 6; 470 11; 471 4; 479 10; 480 10; 
 481 10; 484 7; 489 7; 490 7; 491 5; 
 496 10; 497 10; 498 9; 504 6; 509 8; 
 520 9; 522 7; 525 8; 526 9; 528 9; 
 529 8; 530 10; 531 8; 533 11; 535 6; 
 536 8; 543 8; 544 8; 551 6; 552 8; 
 553 7; 554 6; 558 7; 573 4; 574 8; 
 579 7; 581 4; 589 5; 

Name: M000013_A157008-101-xxx_NA_492853,69_PRED_MDN35_FAME_similar to Asparagine Derivate
Synon: MST N: similar to Asparagine Derivate
Synon: RI: 492853,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A157008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A157008-101-xxx_
Synon: MST SEL MASS: 218|162|261|347|363
Synon: METB: M000013_L-_preferred
Synon: METB N: (2S)-2,4-diamino-4-oxobutanoic acid
Synon: METB N: (2S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-Aminosuccinic acid 4-amide
Synon: METB N: 2-Aminosuccinamic acid
Synon: METB N: alpha-aminosuccinamic acid
Synon: METB N: Asn
Synon: METB N: Asparagine
Synon: METB N: ASPARAGINE
Synon: METB N: Butanoic acid, 2,4-diamino-4-oxo-
Synon: METB N: L-2-aminosuccinamic acid
Synon: METB N: L-Asparagin
Synon: METB N: L-asparagine
Synon: METB N: L-Asparagine
Synon: METB N: L-Asparagine anhydrous
Synon: METB N: L-Aspartic acid 4-amide|(S)-2-Aminosuccinic acid 4-amide
Synon: METB N: L-aspartic acid beta-amide
Synon: METB N: N
Synon: METB N: Succinamic acid, 2-amino-
Synon: METB CAS: 70-47-3
Synon: METB KEGG: C00152
Synon: METB MAPMAN: asparagine
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
Synon: METB InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cb440ce1-a4a1-498b-a855-1941c4c56743.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
MW: 378,000
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 700
Num Peaks: 36
 84 59; 89 128; 100 398; 101 60; 103 28; 
 105 25; 113 49; 114 42; 115 153; 116 112; 
 117 32; 128 51; 131 178; 132 49; 133 45; 
 135 23; 141 69; 142 52; 143 39; 162 403; 
 163 65; 171 25; 181 23; 201 23; 213 18; 
 216 20; 218 1000; 219 165; 220 107; 243 104; 
 244 45; 245 23; 261 608; 262 116; 263 46; 
 363 20; 

Name: M000474_A157009-101-xxx_NA_471518,25_TRUE_MDN35_FAME_Ribose, 2-deoxy- (1MEOX) (3TMS) MP
Synon: MST N: Ribose, 2-deoxy- (1MEOX) (3TMS) MP
Synon: RI: 471518,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A157009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A157009-101-xxx_
Synon: MST SEL MASS: 276|105|307|205|173
Synon: METB: M000474_DL-_correct
Synon: METB N: 2-Deoxy-D-arabinose
Synon: METB N: 2-deoxy-D-erythro-pentose
Synon: METB N: 2-deoxy-D-ribose
Synon: METB N: 2-Deoxy-D-ribose
Synon: METB N: 2-Deoxy-D-Ribose
Synon: METB N: D- Erythro- 2- deoxypentose
Synon: METB N: D-dRib
Synon: METB N: Deoxyribose
Synon: METB N: Ribose, 2-deoxy-
Synon: METB N: Ribose-5-phosphate, 2-deoxy-
Synon: METB N: Thyminose
Synon: METB KEGG: C02674
Synon: METB InChI: InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2
Synon: METB InChIKey: ASJSAQIRZKANQN-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Pentose, aldose, deoxy)
Synon: METB: M000474_NA_preferred
Synon: METB N: 2-Deoxy-D-arabinose
Synon: METB N: 2-deoxy-D-erythro-pentose
Synon: METB N: 2-deoxy-D-ribose
Synon: METB N: 2-Deoxy-D-ribose
Synon: METB N: 2-Deoxy-D-Ribose
Synon: METB N: D- Erythro- 2- deoxypentose
Synon: METB N: D-dRib
Synon: METB N: Deoxyribose
Synon: METB N: Ribose, 2-deoxy-
Synon: METB N: Ribose-5-phosphate, 2-deoxy-
Synon: METB N: Thyminose
Synon: METB CAS: 533-67-5
Synon: METB KEGG: C01801
Synon: METB InChI: InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1
Synon: METB InChIKey: ASJSAQIRZKANQN-CRCLSJGQSA-N
Synon: METB CLASS: Sugar (Pentose, aldose, deoxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8290c063-26d0-4971-90ba-bd3bb4ed3bc2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H37NO4Si3
MW: 379,715
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 701
Num Peaks: 174
 70 402; 71 43; 72 86; 76 30; 77 19; 
 78 10; 79 9; 80 23; 82 162; 83 15; 
 84 22; 85 30; 86 92; 87 37; 88 18; 
 89 365; 90 30; 91 20; 92 3; 93 3; 
 94 6; 95 7; 96 77; 97 11; 98 25; 
 99 36; 100 61; 101 292; 102 39; 103 1000; 
 104 137; 105 761; 106 92; 107 39; 108 3; 
 110 232; 111 27; 112 28; 113 36; 114 21; 
 115 60; 116 346; 117 571; 118 72; 119 80; 
 120 9; 121 6; 122 2; 124 4; 127 43; 
 128 59; 129 160; 130 37; 131 159; 132 21; 
 133 555; 134 77; 135 50; 136 5; 138 4; 
 140 35; 141 7; 142 208; 143 123; 144 99; 
 145 35; 146 7; 150 22; 151 11; 152 13; 
 153 4; 154 19; 155 33; 156 18; 157 12; 
 158 66; 159 18; 160 15; 161 11; 163 122; 
 164 18; 165 11; 166 3; 168 103; 169 27; 
 170 22; 171 4; 172 250; 173 411; 174 411; 
 175 108; 176 26; 177 46; 178 7; 179 5; 
 182 2; 184 6; 186 80; 187 22; 188 6; 
 189 128; 190 28; 191 140; 192 24; 193 11; 
 194 2; 198 8; 200 102; 201 16; 202 8; 
 203 15; 204 231; 205 497; 206 129; 207 58; 
 208 8; 209 3; 214 15; 215 48; 216 32; 
 217 644; 218 176; 219 78; 220 14; 221 16; 
 222 5; 223 3; 226 4; 227 4; 228 13; 
 229 5; 230 13; 231 9; 232 27; 233 6; 
 235 2; 237 2; 240 2; 242 36; 243 38; 
 244 28; 245 29; 246 13; 247 4; 256 3; 
 258 72; 259 17; 260 8; 262 32; 263 8; 
 266 2; 274 95; 275 21; 276 206; 277 110; 
 278 38; 279 12; 280 4; 281 3; 289 75; 
 290 17; 291 16; 292 6; 293 3; 302 3; 
 307 472; 308 197; 309 97; 310 18; 312 2; 
 332 8; 333 5; 348 12; 364 10; 

Name: M000666_A157010-101-xxx_NA_519172,62_TRUE_MDN35_FAME_Butanoic acid, 2,4-diamino- (4TMS)
Synon: MST N: Butanoic acid, 2,4-diamino- (4TMS)
Synon: RI: 519172,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A157010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A157010-101-xxx_
Synon: MST SEL MASS: 174|188|200|219|406
Synon: METB: M000666_L-_preferred
Synon: METB N: (2S)-2,4-diaminobutanoic acid
Synon: METB N: (S)-2,4-diaminobutanoic acid
Synon: METB N: 2,4-Diamino-butyric acid(GABA)
Synon: METB N: alpha,gamma-Diaminobutyrate
Synon: METB N: Butyric acid, 2,4-diamino-
Synon: METB N: L-2,4-Diaminobutanoate
Synon: METB N: L-2,4-diaminobutanoic acid
Synon: METB N: L-2,4-Diaminobutyrate
Synon: METB N: L-2,4-diaminobutyric acid
Synon: METB N: L-diaminobutyric acid
Synon: METB CAS: 1758-80-1
Synon: METB KEGG: C03283
Synon: METB InChI: InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
Synon: METB InChIKey: OGNSCSPNOLGXSM-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000666_DL-_rare
Synon: METB N: (2S)-2,4-diaminobutanoic acid
Synon: METB N: (S)-2,4-diaminobutanoic acid
Synon: METB N: 2,4-Diamino-butyric acid(GABA)
Synon: METB N: alpha,gamma-Diaminobutyrate
Synon: METB N: Butyric acid, 2,4-diamino-
Synon: METB N: L-2,4-Diaminobutanoate
Synon: METB N: L-2,4-diaminobutanoic acid
Synon: METB N: L-2,4-Diaminobutyrate
Synon: METB N: L-2,4-diaminobutyric acid
Synon: METB N: L-diaminobutyric acid
Synon: METB CAS: 305-62-4
Synon: METB KEGG: C03283
Synon: METB InChI: InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)
Synon: METB InChIKey: OGNSCSPNOLGXSM-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7d5627b5-a7f0-404e-acf8-e32d23f40431.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H42N2O2Si4
MW: 406,859
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 702
Num Peaks: 165
 70 10; 71 7; 76 6; 83 6; 85 11; 
 86 321; 87 37; 88 16; 89 4; 90 1; 
 96 1; 97 2; 98 13; 99 7; 100 354; 
 101 77; 102 58; 103 24; 104 4; 105 4; 
 110 3; 111 3; 112 24; 113 13; 114 34; 
 115 48; 116 42; 117 46; 118 12; 119 11; 
 120 2; 121 1; 122 1; 124 1; 125 2; 
 126 12; 127 8; 128 64; 129 45; 130 109; 
 131 62; 132 58; 133 84; 134 17; 135 8; 
 136 2; 137 7; 138 2; 139 6; 140 3; 
 141 2; 142 7; 143 5; 144 24; 145 7; 
 146 68; 150 4; 151 2; 154 2; 155 27; 
 156 7; 157 5; 158 26; 159 14; 160 24; 
 161 9; 162 3; 163 3; 169 1; 170 3; 
 171 2; 172 54; 173 11; 174 1000; 175 272; 
 176 142; 177 19; 178 6; 180 1; 182 3; 
 184 4; 185 7; 186 10; 187 4; 188 260; 
 189 53; 190 26; 191 14; 192 3; 194 1; 
 197 1; 198 1; 199 5; 200 269; 201 61; 
 202 76; 203 32; 204 23; 205 7; 206 3; 
 211 2; 212 1; 213 3; 214 3; 215 9; 
 216 11; 217 6; 218 94; 219 326; 220 70; 
 221 32; 222 5; 227 22; 228 6; 229 12; 
 230 23; 231 6; 232 12; 233 4; 234 2; 
 243 2; 244 5; 245 17; 246 7; 247 4; 
 248 21; 249 6; 250 3; 252 1; 262 6; 
 263 2; 264 1; 273 2; 274 2; 275 2; 
 276 2; 285 2; 287 3; 288 1; 289 3; 
 290 13; 291 50; 292 15; 293 8; 294 1; 
 301 26; 302 23; 303 11; 304 30; 305 21; 
 306 8; 307 3; 308 1; 316 1; 317 27; 
 318 9; 319 5; 347 1; 391 14; 392 6; 
 393 3; 406 28; 407 11; 408 6; 410 1; 

Name: M000668_A157011-101-xxx_NA_524707,69_TRUE_MDN35_FAME_Glycolic acid-2-phosphate (3TMS)
Synon: MST N: Glycolic acid-2-phosphate (3TMS)
Synon: RI: 524707,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A157011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A157011-101-xxx_
Synon: MST SEL MASS: 357|299|328|315|372
Synon: METB: M000668_no_preferred
Synon: METB N: (phosphonooxy)acetic acid
Synon: METB N: 2-Phosphoglycolate
Synon: METB N: 2-phosphoglycolic acid
Synon: METB N: 2-Phosphoglycolic acid
Synon: METB N: Glycolic acid-2-phosphate
Synon: METB N: Phosphoglycolic acid
Synon: METB CAS: 13147-57-4
Synon: METB KEGG: C00988
Synon: METB InChI: InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
Synon: METB InChIKey: ASCFNMCAHFUBCO-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/599323f2-c134-4c0d-8b35-a9a96d6fc64f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H29O6PSi3
MW: 372,575
CAS#: 56009-10-0
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 703
Num Peaks: 265
 70 50; 71 50; 72 234; 76 72; 77 267; 
 78 20; 79 62; 83 6; 84 12; 85 20; 
 86 6; 87 44; 88 43; 89 69; 90 18; 
 91 49; 92 12; 93 37; 94 6; 95 12; 
 96 13; 97 3; 98 15; 99 9; 100 4; 
 101 67; 102 125; 103 167; 104 36; 105 95; 
 106 22; 107 73; 108 8; 109 34; 110 3; 
 111 2; 113 6; 114 1; 115 201; 116 42; 
 117 126; 118 21; 119 141; 120 23; 121 120; 
 122 14; 123 45; 124 3; 125 3; 126 2; 
 127 3; 128 1; 129 7; 130 39; 131 143; 
 132 33; 133 1000; 134 139; 135 506; 136 62; 
 137 200; 138 19; 139 19; 140 2; 143 3; 
 145 13; 146 5; 150 21; 151 95; 152 12; 
 153 25; 154 3; 155 3; 157 1; 159 3; 
 160 1; 161 22; 162 4; 163 28; 164 5; 
 165 44; 166 10; 167 64; 168 9; 169 7; 
 170 2; 171 3; 172 1; 173 1; 174 1; 
 175 4; 176 4; 177 489; 178 89; 179 75; 
 180 14; 181 172; 182 25; 183 56; 184 10; 
 185 5; 186 1; 188 1; 189 21; 190 7; 
 191 124; 192 27; 193 116; 194 24; 195 258; 
 196 42; 197 49; 198 8; 199 4; 200 2; 
 201 1; 202 1; 203 2; 204 30; 205 166; 
 206 32; 207 411; 208 84; 209 71; 210 54; 
 211 718; 212 109; 213 64; 214 7; 215 2; 
 221 11; 222 3; 223 13; 224 4; 225 236; 
 226 66; 227 45; 228 13; 229 3; 230 1; 
 231 1; 233 1; 235 1; 236 1; 237 1; 
 238 1; 239 5; 240 38; 241 19; 242 7; 
 243 11; 244 2; 245 2; 246 1; 247 1; 
 248 1; 249 1; 251 1; 252 1; 253 4; 
 254 3; 255 14; 256 5; 257 3; 258 1; 
 264 1; 267 2; 268 2; 269 33; 270 7; 
 271 4; 272 2; 273 1; 275 0; 276 1; 
 277 1; 280 0; 282 6; 283 43; 284 16; 
 285 34; 286 8; 287 4; 288 2; 292 1; 
 293 1; 294 1; 296 0; 297 7; 298 277; 
 299 849; 300 239; 301 118; 302 23; 303 6; 
 305 1; 306 1; 307 2; 308 1; 309 1; 
 310 2; 311 2; 312 4; 313 77; 314 37; 
 315 225; 316 58; 317 30; 318 7; 319 3; 
 320 3; 321 2; 322 1; 323 1; 324 1; 
 325 1; 326 1; 327 8; 328 294; 329 83; 
 330 42; 331 9; 332 3; 333 2; 334 2; 
 335 1; 336 1; 337 1; 338 1; 339 2; 
 340 1; 341 1; 342 1; 343 1; 344 6; 
 345 3; 346 1; 351 1; 354 1; 355 1; 
 356 45; 357 968; 358 262; 359 135; 360 25; 
 361 5; 363 0; 367 0; 372 4; 373 1; 
 380 0; 381 1; 382 1; 384 0; 400 0; 
 401 0; 413 0; 431 0; 452 0; 464 0; 
 488 1; 508 1; 535 1; 547 1; 586 1; 

Name: M000013_A157012-101-xxx_NA_505075,09_PRED_MDN35_FAME_similar to Asparagine Derivate
Synon: MST N: similar to Asparagine Derivate
Synon: RI: 505075,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A157012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A157012-101-xxx_
Synon: MST SEL MASS: 218|162|261|347|363
Synon: METB: M000013_L-_preferred
Synon: METB N: (2S)-2,4-diamino-4-oxobutanoic acid
Synon: METB N: (2S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-Aminosuccinic acid 4-amide
Synon: METB N: 2-Aminosuccinamic acid
Synon: METB N: alpha-aminosuccinamic acid
Synon: METB N: Asn
Synon: METB N: Asparagine
Synon: METB N: ASPARAGINE
Synon: METB N: Butanoic acid, 2,4-diamino-4-oxo-
Synon: METB N: L-2-aminosuccinamic acid
Synon: METB N: L-Asparagin
Synon: METB N: L-asparagine
Synon: METB N: L-Asparagine
Synon: METB N: L-Asparagine anhydrous
Synon: METB N: L-Aspartic acid 4-amide|(S)-2-Aminosuccinic acid 4-amide
Synon: METB N: L-aspartic acid beta-amide
Synon: METB N: N
Synon: METB N: Succinamic acid, 2-amino-
Synon: METB CAS: 70-47-3
Synon: METB KEGG: C00152
Synon: METB MAPMAN: asparagine
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
Synon: METB InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ecca1997-041d-4602-8548-f75e88263779.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
MW: 378,000
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 704
Num Peaks: 73
 70 27; 72 61; 76 20; 77 12; 84 11; 
 86 18; 89 129; 90 17; 91 15; 97 10; 
 98 11; 100 320; 101 35; 102 23; 103 16; 
 113 39; 114 32; 115 66; 116 49; 117 22; 
 130 43; 131 95; 132 44; 133 55; 134 11; 
 141 121; 142 59; 143 28; 144 23; 145 5; 
 146 30; 150 7; 157 35; 159 52; 161 9; 
 162 298; 163 59; 164 16; 169 11; 171 46; 
 172 41; 173 11; 174 18; 186 38; 187 12; 
 188 40; 189 20; 190 13; 191 3; 199 4; 
 202 50; 203 14; 204 6; 205 26; 206 35; 
 213 33; 214 11; 215 37; 216 20; 218 1000; 
 219 187; 220 85; 221 11; 229 12; 232 33; 
 233 13; 257 28; 259 5; 261 551; 262 116; 
 263 52; 347 16; 363 40; 

Name: M000474_A157013-101-xxx_NA_469963,12_TRUE_MDN35_FAME_Ribose, 2-deoxy- (1MEOX) (3TMS) BP
Synon: MST N: Ribose, 2-deoxy- (1MEOX) (3TMS) BP
Synon: RI: 469963,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A157013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A157013-101-xxx_
Synon: MST SEL MASS: 174|142|205|307|217
Synon: METB: M000474_DL-_correct
Synon: METB N: 2-Deoxy-D-arabinose
Synon: METB N: 2-deoxy-D-erythro-pentose
Synon: METB N: 2-deoxy-D-ribose
Synon: METB N: 2-Deoxy-D-ribose
Synon: METB N: 2-Deoxy-D-Ribose
Synon: METB N: D- Erythro- 2- deoxypentose
Synon: METB N: D-dRib
Synon: METB N: Deoxyribose
Synon: METB N: Ribose, 2-deoxy-
Synon: METB N: Ribose-5-phosphate, 2-deoxy-
Synon: METB N: Thyminose
Synon: METB KEGG: C02674
Synon: METB InChI: InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2
Synon: METB InChIKey: ASJSAQIRZKANQN-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Pentose, aldose, deoxy)
Synon: METB: M000474_NA_preferred
Synon: METB N: 2-Deoxy-D-arabinose
Synon: METB N: 2-deoxy-D-erythro-pentose
Synon: METB N: 2-deoxy-D-ribose
Synon: METB N: 2-Deoxy-D-ribose
Synon: METB N: 2-Deoxy-D-Ribose
Synon: METB N: D- Erythro- 2- deoxypentose
Synon: METB N: D-dRib
Synon: METB N: Deoxyribose
Synon: METB N: Ribose, 2-deoxy-
Synon: METB N: Ribose-5-phosphate, 2-deoxy-
Synon: METB N: Thyminose
Synon: METB CAS: 533-67-5
Synon: METB KEGG: C01801
Synon: METB InChI: InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1
Synon: METB InChIKey: ASJSAQIRZKANQN-CRCLSJGQSA-N
Synon: METB CLASS: Sugar (Pentose, aldose, deoxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/539482b0-520e-438a-8bc9-3382246e9642.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H37NO4Si3
MW: 379,715
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 705
Num Peaks: 172
 70 38; 71 26; 72 87; 76 28; 77 16; 
 79 3; 82 24; 83 6; 84 17; 85 24; 
 86 8; 87 28; 88 18; 89 300; 90 26; 
 91 16; 92 2; 93 1; 96 20; 97 5; 
 98 32; 99 32; 100 57; 101 235; 102 33; 
 103 648; 104 67; 105 79; 106 6; 111 8; 
 112 11; 113 27; 114 7; 115 43; 116 241; 
 117 441; 118 52; 119 61; 120 6; 121 5; 
 122 1; 123 1; 124 2; 126 351; 127 62; 
 128 31; 129 133; 130 22; 131 138; 132 20; 
 133 523; 134 68; 135 42; 136 4; 137 2; 
 138 1; 140 37; 142 1000; 143 208; 144 126; 
 145 30; 150 14; 151 6; 152 16; 154 62; 
 155 20; 156 15; 157 7; 158 41; 159 17; 
 160 19; 161 8; 163 40; 164 5; 165 4; 
 166 2; 168 63; 169 9; 170 9; 171 5; 
 172 32; 173 413; 174 715; 175 161; 176 42; 
 177 14; 179 2; 180 1; 184 5; 185 3; 
 186 50; 187 19; 188 8; 189 57; 190 11; 
 191 100; 192 19; 193 8; 194 1; 198 5; 
 200 134; 201 23; 202 11; 203 25; 204 166; 
 205 451; 206 97; 207 41; 208 6; 209 1; 
 214 15; 215 34; 216 55; 217 436; 218 93; 
 219 44; 220 13; 221 12; 222 3; 223 1; 
 226 6; 227 2; 228 7; 229 3; 230 7; 
 232 28; 233 6; 234 3; 235 1; 242 16; 
 243 5; 244 76; 245 21; 246 14; 247 11; 
 248 21; 249 5; 250 2; 256 1; 258 27; 
 259 6; 260 3; 262 38; 263 8; 264 4; 
 265 1; 274 20; 275 4; 276 32; 277 29; 
 278 8; 279 3; 288 2; 289 48; 290 11; 
 291 12; 292 3; 293 2; 302 5; 303 2; 
 304 1; 305 2; 307 403; 308 116; 309 54; 
 310 11; 311 2; 317 2; 333 1; 348 10; 
 349 3; 350 2; 

Name: M000852_A157014-101-xxx_NA_501226,94_TRUE_MDN35_FAME_Ethanol, 2-(4-hydroxyphenyl)- (2TMS)
Synon: MST N: Ethanol, 2-(4-hydroxyphenyl)- (2TMS)
Synon: RI: 501226,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A157014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A157014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000852_no_correct
Synon: METB N: 2-(4-Hydroxyphenyl) ethanol
Synon: METB N: 2-(4-hydroxyphenyl)ethanol
Synon: METB N: 2-(4-Hydroxyphenyl)ethanol
Synon: METB N: 4-(2-hydroxyethyl)phenol
Synon: METB N: 4-Hydroxybenzeneethanol
Synon: METB N: 4-Hydroxyphenylethanol
Synon: METB N: Ethanol, 2-(4-hydroxyphenyl)-
Synon: METB N: p-Hydroxyphenethyl alcohol
Synon: METB CAS: 501-94-0
Synon: METB KEGG: C06044
Synon: METB InChI: InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2
Synon: METB InChIKey: YCCILVSKPBXVIP-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/af5f6632-a8a6-4086-9b72-461c341a6682.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H26O2Si2
MW: 282,526
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 706
Num Peaks: 196
 70 5; 71 10; 72 21; 77 56; 78 13; 
 81 3; 83 7; 84 2; 85 13; 86 2; 
 87 8; 88 12; 89 32; 90 20; 91 58; 
 93 3; 94 2; 95 6; 96 2; 97 3; 
 98 1; 99 2; 100 0; 101 4; 102 9; 
 103 362; 104 38; 105 31; 107 7; 109 10; 
 110 1; 111 5; 112 1; 114 1; 115 29; 
 116 8; 117 52; 118 8; 119 19; 120 4; 
 121 17; 122 2; 123 4; 125 2; 126 66; 
 127 4; 128 2; 129 2; 130 1; 131 9; 
 132 3; 133 18; 134 9; 135 30; 137 7; 
 138 3; 139 1; 140 1; 141 1; 142 1; 
 143 4; 144 1; 145 6; 146 3; 150 17; 
 151 29; 152 7; 153 2; 154 1; 155 1; 
 156 1; 157 1; 158 1; 159 3; 160 2; 
 161 23; 162 9; 163 47; 164 24; 165 6; 
 166 2; 168 2; 169 1; 170 1; 172 0; 
 173 1; 175 3; 177 26; 178 7; 179 1000; 
 180 149; 181 43; 184 2; 185 1; 186 2; 
 187 2; 188 1; 189 3; 190 2; 191 10; 
 192 23; 193 165; 194 23; 195 10; 196 3; 
 197 2; 198 1; 199 1; 200 1; 201 2; 
 203 1; 205 1; 206 2; 207 5; 208 2; 
 209 6; 211 1; 212 1; 213 0; 214 0; 
 216 0; 217 1; 218 1; 219 2; 220 1; 
 221 3; 222 2; 223 4; 224 2; 225 2; 
 226 1; 227 1; 228 1; 229 1; 230 1; 
 231 1; 232 1; 233 2; 234 3; 235 3; 
 236 2; 237 2; 238 2; 239 1; 240 1; 
 241 1; 242 1; 245 1; 246 1; 247 1; 
 248 1; 249 12; 250 12; 251 6; 252 4; 
 253 3; 254 1; 255 1; 256 0; 257 1; 
 258 1; 259 0; 260 0; 263 1; 264 1; 
 265 0; 266 1; 267 124; 268 31; 272 0; 
 273 1; 274 1; 275 2; 276 1; 277 1; 
 279 1; 280 4; 281 6; 282 315; 283 65; 
 284 28; 285 3; 286 1; 287 0; 288 1; 
 289 1; 290 0; 300 0; 301 0; 302 1; 
 303 0; 304 0; 317 0; 318 0; 345 0; 
 348 0; 

Name: M000955_A157015-101-xxx_NA_499516,66_TRUE_MDN35_FAME_Barbituric acid (3TMS)
Synon: MST N: Barbituric acid (3TMS)
Synon: RI: 499516,66
Synon: RI MDN35 FAME: TRUE
Synon: MST: A157015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A157015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000955_NA_correct
Synon: METB N: 2,4,6(1H,3H,5H)-pyrimidinetrione
Synon: METB N: barbituric acid
Synon: METB N: Barbituric acid
Synon: METB N: Barbitursaeure
Synon: METB N: Malonylharnstoff
Synon: METB N: Malonylurea
Synon: METB N: pyrimidine-2,4,6(1H,3H,5H)-trione
Synon: METB CAS: 67-52-7
Synon: METB KEGG: C00813
Synon: METB InChI: InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
Synon: METB InChIKey: HNYOPLTXPVRDBG-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6b5a0fe6-ab54-4a21-9ff4-bdd73e8952ca.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H28N2O3Si3
MW: 344,630
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 707
Num Peaks: 212
 70 291; 71 232; 72 815; 76 191; 79 20; 
 80 9; 82 25; 83 56; 85 134; 86 223; 
 87 186; 88 80; 89 53; 90 23; 94 5; 
 97 30; 98 48; 99 684; 101 441; 102 239; 
 103 106; 104 60; 105 79; 106 15; 107 15; 
 109 5; 110 22; 112 31; 114 60; 115 106; 
 116 123; 117 313; 118 139; 119 105; 120 29; 
 121 22; 122 6; 123 4; 125 5; 126 44; 
 128 37; 129 43; 130 132; 131 718; 132 471; 
 133 597; 134 239; 135 124; 136 14; 137 7; 
 138 3; 139 7; 141 29; 142 28; 143 41; 
 144 48; 145 51; 146 29; 150 170; 151 38; 
 152 5; 153 8; 154 29; 155 16; 156 71; 
 157 125; 158 137; 159 117; 160 63; 161 31; 
 162 26; 163 6; 164 1; 166 5; 167 45; 
 168 18; 169 14; 170 13; 172 41; 174 192; 
 175 169; 176 105; 177 11; 178 2; 181 12; 
 182 6; 183 14; 184 82; 185 50; 186 47; 
 187 27; 188 66; 189 47; 190 26; 191 8; 
 192 7; 195 2; 198 68; 199 75; 200 24; 
 201 19; 202 16; 203 7; 204 32; 205 20; 
 206 29; 207 17; 209 2; 212 113; 213 78; 
 214 91; 215 41; 216 25; 217 10; 218 7; 
 219 6; 221 4; 226 7; 229 10; 230 13; 
 231 14; 232 4; 233 7; 234 4; 240 17; 
 242 226; 243 164; 244 43; 246 116; 247 104; 
 248 29; 249 16; 251 4; 252 1; 255 43; 
 256 61; 257 50; 258 21; 259 9; 262 20; 
 263 20; 265 5; 266 4; 271 96; 272 73; 
 273 21; 274 5; 275 1; 279 6; 282 2; 
 286 1; 288 6; 289 3; 290 6; 291 3; 
 292 2; 294 1; 295 3; 303 7; 304 1; 
 305 3; 306 2; 308 3; 309 1; 310 4; 
 311 3; 320 4; 322 1; 323 0; 326 10; 
 327 54; 328 63; 329 547; 330 780; 331 600; 
 332 199; 333 63; 334 12; 335 3; 336 6; 
 337 3; 338 6; 340 3; 341 10; 344 1000; 
 345 927; 346 412; 347 135; 348 31; 349 6; 
 352 2; 354 2; 367 4; 370 1; 382 2; 
 386 2; 402 3; 403 2; 431 1; 451 0; 
 482 1; 506 1; 510 2; 522 1; 525 0; 
 527 1; 547 1; 565 0; 566 0; 585 1; 
 589 1; 595 1; 

Name: M000000_A157019-101-xxx_NA_496668,41_PRED_MDN35_FAME_Dodecanol_1TMS
Synon: MST N: Dodecanol_1TMS
Synon: RI: 496668,41
Synon: RI MDN35 FAME: PRED
Synon: MST: A157019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A157019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1686e018-98e1-4fc3-bfb7-78457114937c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 708
Num Peaks: 111
 70 19; 71 24; 72 9; 76 33; 77 26; 
 78 1; 79 4; 81 12; 82 8; 83 139; 
 84 19; 85 35; 86 5; 87 12; 88 5; 
 89 130; 90 11; 91 38; 92 2; 93 1; 
 95 8; 96 6; 97 146; 98 14; 99 23; 
 100 2; 101 53; 102 6; 103 220; 104 20; 
 105 7; 108 1; 109 4; 110 1; 111 75; 
 112 11; 113 9; 115 37; 116 4; 117 4; 
 121 1; 125 8; 126 1; 127 4; 129 18; 
 130 1; 131 6; 132 1; 135 1; 139 1; 
 140 4; 143 6; 145 2; 150 1; 157 8; 
 159 1; 168 6; 171 9; 174 1; 178 1; 
 185 7; 186 1; 187 1; 197 1; 202 1; 
 206 1; 209 1; 219 1; 221 1; 224 1; 
 226 2; 227 4; 237 1; 239 1; 240 1; 
 241 2; 243 1000; 244 202; 245 57; 246 5; 
 247 1; 258 1; 268 2; 281 1; 293 1; 
 303 1; 305 1; 310 1; 332 1; 333 1; 
 337 1; 360 1; 367 1; 368 1; 369 1; 
 373 2; 394 1; 396 2; 410 1; 448 1; 
 458 1; 460 2; 466 1; 473 1; 496 1; 
 514 1; 522 1; 532 1; 533 1; 542 1; 
 554 1; 

Name: M000806_A158003-101-xxx_NA_474480,03_TRUE_MDN35_FAME_Malic acid, 2-isopropyl- (3TMS)
Synon: MST N: Malic acid, 2-isopropyl- (3TMS)
Synon: RI: 474480,03
Synon: RI MDN35 FAME: TRUE
Synon: MST: A158003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A158003-101-xxx_
Synon: MST SEL MASS: 275|287|349|377|259
Synon: METB: M000806_L-_preferred
Synon: METB N: 2- Isopropylmalic acid
Synon: METB N: 2-hydroxy-2-(1-methylethyl)butanedioic acid
Synon: METB N: 2-hydroxy-2-(propan-2-yl)butanedioic acid
Synon: METB N: 2-hydroxy-2-isopropylsuccinic acid
Synon: METB N: 2-Hydroxy-2-isopropylsuccinic acid
Synon: METB N: 2-Isopropylmalate
Synon: METB N: 2-isopropylmalic acid
Synon: METB N: 2-Isopropylmalic acid
Synon: METB N: 3-carboxy-3-hydroxy-4-methylpentanoic acid
Synon: METB N: 3-Carboxy-3-hydroxy-4-methyl-pentanoic acid
Synon: METB N: 3-carboxy-3-hydroxyisocaproic acid
Synon: METB N: alpha-isopropylmalate
Synon: METB N: alpha-isopropylmalic acid
Synon: METB N: Butanedioic acid
Synon: METB N: Malic acid, 2-isopropyl-
Synon: METB CAS: 3237-44-3
Synon: METB KEGG: C02504
Synon: METB InChI: InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
Synon: METB InChIKey: BITYXLXUCSKTJS-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Dicarboxylic, Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6dbb41cd-91a7-4eae-963d-b176206e8e89.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H36O5Si3
MW: 392,711
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 710
Num Peaks: 174
 70 34; 71 362; 72 103; 76 60; 77 29; 
 81 15; 82 3; 83 13; 85 25; 86 5; 
 87 15; 89 13; 90 2; 91 145; 92 16; 
 93 10; 95 73; 96 10; 97 76; 99 33; 
 101 24; 102 10; 103 32; 105 13; 109 2; 
 111 8; 113 208; 114 21; 115 258; 116 42; 
 117 212; 118 27; 119 36; 120 4; 121 4; 
 122 3; 123 38; 125 5; 126 2; 127 15; 
 129 141; 130 19; 131 146; 132 27; 133 292; 
 134 45; 135 35; 136 6; 137 3; 139 1; 
 140 2; 141 53; 142 11; 143 161; 144 26; 
 145 22; 146 9; 150 61; 151 33; 152 4; 
 153 8; 154 2; 155 6; 156 5; 157 436; 
 158 75; 159 33; 161 14; 163 84; 164 17; 
 165 10; 167 1; 169 78; 170 15; 171 41; 
 172 6; 173 12; 175 17; 176 4; 177 14; 
 183 6; 184 4; 185 223; 186 39; 187 21; 
 188 5; 189 52; 190 25; 191 46; 192 10; 
 197 18; 198 5; 202 4; 203 20; 204 19; 
 205 16; 206 7; 207 17; 212 15; 213 182; 
 214 31; 215 22; 216 9; 217 176; 218 40; 
 219 28; 220 7; 221 85; 222 23; 223 14; 
 225 2; 227 4; 229 3; 230 4; 231 299; 
 232 91; 233 46; 234 10; 237 3; 239 1; 
 243 31; 244 9; 245 26; 246 9; 247 5; 
 257 2; 259 374; 260 95; 261 118; 262 27; 
 263 10; 264 3; 271 3; 273 3; 274 4; 
 275 1000; 276 268; 277 125; 278 24; 279 7; 
 285 3; 287 232; 288 62; 289 32; 290 8; 
 291 7; 292 2; 293 2; 299 2; 301 4; 
 303 2; 305 50; 306 18; 307 18; 308 5; 
 310 2; 311 1; 317 1; 333 12; 334 7; 
 335 4; 348 2; 349 199; 350 81; 351 40; 
 352 13; 353 4; 361 3; 364 1; 376 3; 
 377 150; 378 53; 379 27; 380 5; 

Name: M000571_A158004-101-xxx_NA_524574,81_TRUE_MDN35_FAME_Glutaric acid, 2-oxo- (1MEOX) (2TMS) MP
Synon: MST N: Glutaric acid, 2-oxo- (1MEOX) (2TMS) MP
Synon: RI: 524574,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A158004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A158004-101-xxx_
Synon: MST SEL MASS: 198|288|304|186|229
Synon: METB: M000571_no_preferred
Synon: METB N: 2- Oxopentanedioic acid
Synon: METB N: 2-Ketoglutaric acid
Synon: METB N: 2-Oxoglutarate
Synon: METB N: 2-oxoglutaric acid
Synon: METB N: 2-Oxoglutaric acid
Synon: METB N: 2-oxopentanedioic acid
Synon: METB N: alpha- Ketoglutaric acid
Synon: METB N: alpha-Ketoglutaric acid
Synon: METB N: Glutaric acid, 2-oxo-
Synon: METB N: Oxoglutaric acid
Synon: METB CAS: 328-50-7
Synon: METB KEGG: C00026
Synon: METB MAPMAN: 2-Oxoglutarate
Synon: METB InChI: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
Synon: METB InChIKey: KPGXRSRHYNQIFN-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1cfd4b4b-db79-44cc-a47e-7806308fdda9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H25NO5Si2
MW: 319,502
CAS#: 60022-87-9
Comment: consensus spectrum of 22 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 711
Num Peaks: 86
 70 101; 71 75; 72 222; 76 182; 77 140; 
 80 52; 81 40; 82 189; 83 36; 84 246; 
 85 81; 86 58; 87 29; 88 18; 89 759; 
 90 69; 91 74; 97 21; 98 39; 99 42; 
 100 70; 101 38; 102 37; 103 65; 104 15; 
 105 27; 110 29; 111 34; 112 342; 113 48; 
 115 70; 116 30; 117 145; 119 33; 125 29; 
 126 218; 127 65; 128 55; 129 79; 130 27; 
 131 82; 133 206; 134 33; 135 33; 138 12; 
 140 17; 142 26; 143 26; 144 45; 145 54; 
 150 19; 154 137; 155 50; 156 731; 157 95; 
 158 67; 159 26; 163 32; 170 294; 171 50; 
 172 94; 173 50; 182 37; 183 38; 184 29; 
 186 320; 187 47; 198 1000; 199 148; 200 70; 
 201 73; 202 239; 203 39; 229 214; 230 43; 
 231 29; 244 112; 245 32; 273 18; 288 287; 
 289 70; 290 30; 304 225; 305 55; 306 82; 
 319 23; 

Name: M000015_A158006-101-xxx_NA_459464,91_TRUE_MDN35_FAME_Serine (4TMS)
Synon: MST N: Serine (4TMS)
Synon: RI: 459464,91
Synon: RI MDN35 FAME: TRUE
Synon: MST: A158006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A158006-101-xxx_
Synon: MST SEL MASS: 114|290|378|276|223
Synon: METB: M000015_DL-_correct
Synon: METB N: 2-amino-3-hydroxypropanoic acid
Synon: METB N: 2-Amino-3-hydroxypropionic acid
Synon: METB N: 3-Hydroxyalanine
Synon: METB N: Serin
Synon: METB N: serine
Synon: METB N: Serine
Synon: METB CAS: 302-84-1
Synon: METB KEGG: C00065
Synon: METB MAPMAN: serine
Synon: METB InChI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
Synon: METB InChIKey: MTCFGRXMJLQNBG-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4934b55c-3fcf-4c47-81b4-814f76a38240.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H39NO3Si4
MW: 393,817
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 712
Num Peaks: 89
 70 14; 71 8; 72 28; 76 4; 84 22; 
 85 6; 86 19; 87 16; 88 7; 89 11; 
 99 5; 100 218; 101 25; 102 13; 103 47; 
 104 5; 105 12; 114 1000; 115 122; 116 46; 
 117 55; 118 10; 119 12; 128 1; 129 6; 
 130 47; 131 65; 132 19; 133 87; 134 13; 
 135 10; 142 9; 143 6; 144 4; 145 5; 
 146 17; 150 3; 156 2; 158 22; 159 4; 
 160 3; 161 3; 163 5; 172 117; 173 25; 
 174 17; 175 5; 176 1; 177 2; 186 3; 
 188 92; 189 46; 190 15; 191 164; 192 29; 
 193 21; 194 4; 200 3; 202 21; 203 3; 
 204 19; 205 5; 207 4; 216 9; 217 3; 
 221 11; 222 2; 230 1; 232 5; 246 20; 
 247 5; 248 3; 260 20; 261 5; 262 6; 
 275 8; 276 265; 277 69; 278 32; 279 6; 
 280 2; 288 5; 290 253; 291 73; 292 33; 
 350 44; 351 18; 378 41; 379 16; 

Name: M000574_A158007-101-xxx_NA_507250,44_TRUE_MDN35_FAME_Benzoic acid, 3-hydroxy- (2TMS)
Synon: MST N: Benzoic acid, 3-hydroxy- (2TMS)
Synon: RI: 507250,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A158007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A158007-101-xxx_
Synon: MST SEL MASS: 267|282|223|193|91
Synon: METB: M000574_no_preferred
Synon: METB N: 3-carboxyphenol
Synon: METB N: 3-hydroxybenzoic acid
Synon: METB N: Benzoic acid, 3-hydroxy-
Synon: METB N: m-Hydroxybenzoic acid
Synon: METB N: m-salicylic acid
Synon: METB CAS: 99-06-9
Synon: METB KEGG: C00587
Synon: METB InChI: InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
Synon: METB InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9926508b-c453-4081-b146-ccec942c106e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H22O3Si2
MW: 282,483
CAS#: 3782-84-1
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 713
Num Peaks: 194
 70 17; 71 31; 72 66; 76 176; 77 197; 
 78 62; 79 94; 80 12; 81 45; 82 19; 
 83 55; 84 23; 85 34; 86 5; 87 32; 
 88 15; 89 145; 90 63; 91 559; 92 199; 
 93 75; 94 10; 95 71; 96 31; 97 32; 
 98 25; 99 12; 100 9; 101 13; 102 16; 
 103 96; 104 77; 105 160; 106 34; 107 60; 
 108 10; 109 27; 110 20; 111 43; 112 27; 
 113 10; 114 10; 115 56; 116 10; 117 44; 
 118 31; 119 93; 120 45; 121 86; 122 80; 
 123 32; 124 6; 125 12; 126 261; 127 36; 
 128 7; 129 15; 130 2; 131 54; 132 12; 
 133 196; 134 43; 135 220; 136 38; 137 35; 
 138 4; 139 7; 141 3; 142 3; 143 8; 
 144 3; 145 16; 146 4; 150 54; 151 148; 
 152 21; 153 12; 154 3; 155 2; 157 8; 
 158 5; 159 7; 160 1; 161 9; 162 4; 
 163 40; 164 17; 165 146; 166 70; 167 18; 
 168 20; 169 5; 171 3; 173 2; 175 7; 
 176 3; 177 66; 178 13; 179 43; 180 12; 
 181 25; 182 9; 183 3; 184 7; 185 1; 
 186 1; 188 2; 189 2; 190 1; 191 27; 
 192 11; 193 785; 194 156; 195 70; 196 13; 
 197 4; 198 4; 199 1; 200 1; 203 2; 
 205 3; 206 3; 207 79; 208 23; 209 22; 
 210 6; 211 7; 213 5; 214 2; 215 2; 
 216 1; 217 5; 218 4; 219 30; 220 9; 
 221 8; 222 7; 223 876; 224 209; 225 109; 
 226 17; 227 4; 228 4; 229 1; 233 3; 
 234 9; 235 2; 236 1; 237 5; 238 4; 
 239 3; 240 3; 241 2; 242 2; 243 3; 
 244 2; 245 2; 246 2; 247 2; 248 2; 
 249 4; 250 3; 251 9; 252 5; 253 3; 
 254 2; 255 2; 256 8; 257 1; 258 3; 
 259 1; 261 3; 265 5; 266 10; 267 1000; 
 268 260; 269 106; 270 17; 271 3; 273 2; 
 274 2; 275 2; 276 2; 277 2; 278 2; 
 279 2; 281 16; 282 346; 283 89; 284 34; 
 285 14; 286 4; 300 1; 304 1; 

Name: M000472_A158008-101-xxx_NA_503069,03_TRUE_MDN35_FAME_Nicotinic acid, 6-hydroxy- (2TMS)
Synon: MST N: Nicotinic acid, 6-hydroxy- (2TMS)
Synon: RI: 503069,03
Synon: RI MDN35 FAME: TRUE
Synon: MST: A158008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A158008-101-xxx_
Synon: MST SEL MASS: 268|282|224|194|165
Synon: METB: M000472_NA_preferred
Synon: METB N: 6-Hydroxynicotinate
Synon: METB N: 6-hydroxynicotinic acid
Synon: METB N: 6-Hydroxynicotinic acid
Synon: METB N: 6-hydroxypyridine-3-carboxylic acid
Synon: METB N: Nicotinic acid, 6-hydroxy-
Synon: METB CAS: 5006-66-6
Synon: METB KEGG: C01020
Synon: METB InChI: InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
Synon: METB InChIKey: BLHCMGRVFXRYRN-UHFFFAOYSA-N
Synon: METB CLASS: Acid (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/341afdad-e564-4f47-9a38-93bead3ceb5d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H21NO3Si2
MW: 283,471
CAS#: 36972-82-4
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 714
Num Peaks: 183
 70 30; 71 50; 72 50; 76 50; 77 48; 
 78 21; 79 16; 80 9; 81 17; 82 9; 
 83 28; 84 32; 85 40; 86 27; 87 11; 
 88 4; 89 10; 90 13; 91 31; 92 15; 
 93 26; 94 32; 95 111; 96 38; 97 26; 
 98 13; 99 23; 100 49; 101 10; 102 17; 
 103 20; 104 9; 105 18; 106 15; 107 9; 
 108 30; 109 43; 110 28; 111 10; 112 13; 
 113 12; 114 3; 115 27; 116 7; 117 26; 
 118 6; 119 29; 120 24; 121 20; 122 66; 
 123 68; 124 26; 125 13; 126 38; 127 60; 
 128 27; 129 11; 130 6; 131 43; 132 11; 
 133 70; 134 23; 135 14; 136 79; 137 18; 
 138 10; 139 4; 140 5; 141 3; 142 5; 
 143 8; 144 6; 145 2; 146 2; 150 81; 
 151 66; 152 92; 153 19; 154 8; 155 3; 
 156 8; 157 9; 158 14; 159 6; 160 4; 
 161 1; 162 3; 163 2; 164 24; 165 50; 
 166 27; 167 10; 168 4; 169 5; 170 6; 
 171 2; 172 2; 173 3; 174 4; 175 2; 
 176 2; 177 1; 178 7; 179 6; 180 43; 
 181 10; 182 15; 183 4; 184 7; 185 2; 
 186 1; 188 1; 189 0; 190 2; 191 3; 
 192 8; 193 12; 194 264; 195 42; 196 155; 
 197 23; 198 13; 199 2; 202 8; 203 2; 
 204 1; 205 9; 206 3; 208 9; 209 16; 
 210 31; 211 8; 212 3; 221 3; 222 8; 
 223 6; 224 332; 225 75; 226 35; 227 7; 
 228 2; 230 1; 231 4; 233 2; 234 6; 
 236 1; 237 1; 238 14; 239 6; 240 3; 
 241 1; 243 7; 244 4; 246 3; 247 2; 
 250 1; 251 1; 252 10; 253 4; 254 6; 
 255 2; 258 2; 265 1; 266 6; 267 24; 
 268 1000; 269 244; 270 112; 271 18; 272 4; 
 273 1; 275 2; 280 4; 281 34; 282 229; 
 283 154; 284 45; 285 13; 286 2; 291 1; 
 301 1; 306 8; 308 2; 

Name: M000000_A158009-101-xxx_NA_498533,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 498533,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A158009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A158009-101-xxx_
Synon: MST SEL MASS: 160|204|130|102|76
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a43ac23f-dd10-4a7b-8524-af5b1815bf7e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 715
Num Peaks: 39
 70 40; 72 40; 76 70; 91 10; 97 10; 
 100 20; 102 328; 103 50; 104 20; 119 10; 
 126 10; 130 388; 131 20; 132 10; 135 10; 
 144 10; 146 10; 160 368; 161 40; 162 10; 
 185 10; 186 10; 194 10; 196 10; 204 1000; 
 205 138; 206 50; 224 10; 257 20; 268 20; 
 269 10; 270 10; 275 30; 281 10; 282 10; 
 283 10; 287 10; 330 30; 331 10; 

Name: M000809_A158010-101-xxx_NA_488906,25_TRUE_MDN35_FAME_Glutaric acid, 2-hydroxy- (3TMS)
Synon: MST N: Glutaric acid, 2-hydroxy- (3TMS)
Synon: RI: 488906,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A158010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A158010-101-xxx_
Synon: MST SEL MASS: 247|349|203|129|157
Synon: METB: M000809_D-_rare
Synon: METB N: (2R)-2-hydroxypentanedioic acid
Synon: METB N: (R)-2-Hydroxyglutarate
Synon: METB N: (R)-2-hydroxyglutaric acid
Synon: METB N: (R)-Hydroxyglutarate
Synon: METB N: D-alpha-Hydroxyglutaric acid disodium
Synon: METB N: Glutaric acid, 2-hydroxy-
Synon: METB N: Pentanedioic acid, 2-hydroxy-
Synon: METB KEGG: C01087
Synon: METB InChI: InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1
Synon: METB InChIKey: HWXBTNAVRSUOJR-GSVOUGTGSA-N
Synon: METB CLASS: Acid (Dicarboxylic)
Synon: METB: M000809_DL-_correct
Synon: METB N: (2R)-2-hydroxypentanedioic acid
Synon: METB N: (R)-2-Hydroxyglutarate
Synon: METB N: (R)-2-hydroxyglutaric acid
Synon: METB N: (R)-Hydroxyglutarate
Synon: METB N: D-alpha-Hydroxyglutaric acid disodium
Synon: METB N: Glutaric acid, 2-hydroxy-
Synon: METB N: Pentanedioic acid, 2-hydroxy-
Synon: METB CAS: 13095-48-2
Synon: METB KEGG: C02630
Synon: METB InChI: InChI=1S/C5H8O5.2Na/c6-3(5(9)10)1-2-4(7)8;;/h3,6H,1-2H2,(H,7,8)(H,9,10);;/q;2*+1/p-2
Synon: METB InChIKey: DZHFTEDSQFPDPP-UHFFFAOYSA-L
Synon: METB CLASS: Acid (Dicarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dab7bab1-bed0-4df2-81e6-52b444828689.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H32O5Si3
MW: 364,658
CAS#: 55530-62-6
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 716
Num Peaks: 53
 72 63; 76 26; 77 17; 85 181; 86 12; 
 88 11; 95 19; 99 15; 101 41; 102 11; 
 113 10; 115 42; 116 72; 117 39; 118 6; 
 119 15; 129 1000; 130 135; 131 109; 132 14; 
 133 137; 134 23; 135 18; 150 30; 151 18; 
 157 336; 158 48; 159 52; 161 8; 163 37; 
 164 7; 165 5; 169 13; 175 10; 189 13; 
 203 372; 204 114; 205 43; 218 24; 221 23; 
 231 169; 232 43; 233 20; 246 22; 247 568; 
 248 123; 249 52; 250 10; 321 48; 322 18; 
 349 107; 350 33; 351 17; 

Name: M000000_A158011-101-xxx_NA_0_FALSE_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 0
Synon: RI MDN35 FAME: FALSE
Synon: MST: A158011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A158011-101-xxx_
Synon: MST SEL MASS: 267|252|82|173|196
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cd3e811e-dd43-4b1c-9952-15f9f0950c9c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
MW: 267,000
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 717
Num Peaks: 136
 70 55; 71 7; 76 18; 77 63; 78 13; 
 79 62; 80 38; 82 1000; 83 711; 84 504; 
 85 48; 86 4; 87 3; 88 4; 89 2; 
 91 56; 92 9; 93 55; 94 97; 95 129; 
 96 668; 97 650; 98 63; 99 8; 100 1; 
 101 18; 102 2; 103 19; 104 4; 105 28; 
 106 11; 107 12; 108 43; 109 11; 110 8; 
 111 10; 112 2; 113 5; 114 4; 115 5; 
 116 6; 117 10; 118 5; 119 10; 120 22; 
 121 31; 122 15; 123 5; 124 5; 125 3; 
 126 3; 127 3; 128 2; 129 4; 130 4; 
 131 5; 132 19; 133 4; 134 16; 135 7; 
 136 33; 137 7; 138 3; 139 2; 140 2; 
 141 2; 142 5; 143 3; 144 4; 145 2; 
 146 3; 150 20; 151 37; 152 5; 153 1; 
 154 3; 155 16; 156 6; 157 2; 158 7; 
 159 1; 160 1; 161 1; 162 5; 163 2; 
 164 2; 165 1; 166 1; 167 6; 168 2; 
 169 5; 170 37; 171 8; 172 25; 173 291; 
 174 42; 175 13; 176 4; 177 29; 178 178; 
 179 24; 180 2; 181 2; 182 9; 183 5; 
 184 6; 185 2; 186 1; 193 1; 194 3; 
 196 75; 197 13; 198 12; 199 3; 200 1; 
 207 1; 208 13; 209 3; 210 2; 211 1; 
 212 1; 222 1; 224 5; 225 1; 236 1; 
 238 3; 239 5; 240 1; 252 61; 253 12; 
 254 3; 266 3; 267 113; 268 23; 269 7; 
 270 1; 

Name: M000927_A158012-101-xxx_NA_514244,06_TRUE_MDN35_FAME_Benzoic acid, 3-amino-2,3-dihydro- (2TMS)
Synon: MST N: Benzoic acid, 3-amino-2,3-dihydro- (2TMS)
Synon: RI: 514244,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A158012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A158012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000927_NA_correct
Synon: METB N: Benzoic acid, 3-amino-2,3-dihydro-
Synon: METB KEGG: C12110
Synon: METB InChI: InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)
Synon: METB InChIKey: KFNRJXCQEJIBER-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/818ccfe6-36c2-446f-b7aa-074811b0d218.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H25NO2Si2
MW: 283,514
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 718
Num Peaks: 260
 70 36; 71 26; 72 78; 76 72; 77 437; 
 78 107; 79 37; 80 15; 81 22; 82 23; 
 83 47; 84 78; 85 27; 86 80; 87 22; 
 88 18; 89 17; 90 13; 91 73; 92 130; 
 93 356; 94 573; 95 79; 96 27; 97 29; 
 98 24; 99 15; 100 503; 101 76; 102 302; 
 103 109; 104 36; 105 380; 106 57; 107 21; 
 108 16; 109 34; 110 47; 111 13; 112 22; 
 113 16; 114 6; 115 22; 116 11; 117 46; 
 118 22; 119 34; 120 126; 121 92; 122 24; 
 123 92; 124 150; 125 30; 126 62; 127 24; 
 128 15; 129 10; 130 18; 131 57; 132 52; 
 133 77; 134 91; 135 139; 136 65; 137 18; 
 138 9; 139 12; 140 23; 141 9; 142 5; 
 143 6; 144 3; 145 3; 146 27; 150 782; 
 151 141; 152 62; 153 10; 154 6; 155 3; 
 156 4; 157 6; 158 10; 159 4; 160 6; 
 161 4; 162 12; 163 5; 164 85; 165 375; 
 166 1000; 167 222; 168 186; 169 43; 170 10; 
 171 3; 172 21; 173 7; 174 13; 175 4; 
 176 15; 177 4; 178 60; 179 112; 180 28; 
 181 12; 182 9; 183 14; 184 62; 185 10; 
 186 4; 187 1; 188 1; 189 0; 190 4; 
 191 3; 192 132; 193 129; 194 107; 195 27; 
 196 10; 197 3; 198 2; 199 1; 200 0; 
 201 1; 202 0; 203 1; 204 1; 205 1; 
 206 3; 207 3; 208 25; 209 9; 210 7; 
 211 3; 212 1; 213 1; 214 2; 215 2; 
 216 1; 217 1; 218 1; 219 1; 220 1; 
 221 1; 222 40; 223 35; 224 18; 225 6; 
 226 2; 227 1; 228 2; 229 1; 230 1; 
 231 0; 232 1; 233 1; 234 1; 235 1; 
 236 2; 237 1; 238 8; 239 4; 240 6; 
 241 3; 242 2; 243 1; 244 0; 245 0; 
 246 0; 247 0; 248 1; 249 0; 250 2; 
 251 1; 252 7; 253 3; 254 4; 255 4; 
 256 13; 257 4; 258 2; 259 0; 260 0; 
 262 0; 264 0; 265 1; 266 59; 267 43; 
 268 198; 269 49; 270 19; 271 3; 272 1; 
 273 1; 274 1; 275 1; 276 1; 277 0; 
 278 0; 279 0; 280 0; 281 13; 282 15; 
 283 255; 284 66; 285 26; 286 5; 287 1; 
 288 0; 289 0; 290 0; 291 0; 301 0; 
 302 0; 303 0; 304 0; 305 0; 306 0; 
 317 0; 318 0; 319 0; 320 0; 321 0; 
 322 0; 333 0; 334 0; 335 0; 336 0; 
 338 0; 340 0; 341 0; 352 0; 353 0; 
 354 0; 355 0; 356 0; 357 0; 371 0; 
 374 0; 389 0; 390 0; 404 0; 410 0; 
 424 0; 428 0; 429 0; 430 0; 432 0; 
 459 0; 461 0; 484 0; 486 0; 530 0; 
 533 0; 561 0; 589 0; 590 0; 591 0; 

Name: M000956_A158013-101-xxx_NA_513539_TRUE_MDN35_FAME_Lactic acid, 3-phenyl- (2TMS)
Synon: MST N: Lactic acid, 3-phenyl- (2TMS)
Synon: RI: 513539
Synon: RI MDN35 FAME: TRUE
Synon: MST: A158013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A158013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000956_DL-_correct
Synon: METB N: ()-2-Hydroxy-3-phenylpropionic acid
Synon: METB N: 2-hydroxy-3-phenylpropanoic acid
Synon: METB N: 2-hydroxy-3-phenylpropionic acid
Synon: METB N: 3-Phenyllactate
Synon: METB N: 3-phenyllactic acid
Synon: METB N: beta-phenyllactic acid
Synon: METB N: DL-3-phenyllactic acid
Synon: METB N: DL-alpha-Hydroxyhydrocinnamic acid
Synon: METB N: DL-beta-phenyllactic acid
Synon: METB N: Lactic acid, 3-phenyl-
Synon: METB KEGG: C05607
Synon: METB InChI: InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
Synon: METB InChIKey: VOXXWSYKYCBWHO-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0d1af3cd-140d-4a8a-8f46-15ed4efa85f1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H26O3Si2
MW: 310,537
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 719
Num Peaks: 211
 70 13; 71 16; 72 55; 76 43; 77 120; 
 78 56; 79 8; 80 1; 81 3; 82 1; 
 83 4; 84 4; 85 11; 86 4; 87 18; 
 88 5; 89 40; 90 17; 91 434; 92 46; 
 93 7; 94 1; 95 3; 96 1; 97 4; 
 98 1; 99 6; 100 2; 101 31; 102 39; 
 103 165; 104 124; 105 49; 106 5; 107 8; 
 108 1; 109 2; 110 1; 111 2; 112 1; 
 113 5; 114 1; 115 42; 116 18; 117 52; 
 118 17; 119 42; 120 10; 121 40; 122 6; 
 123 3; 124 1; 125 1; 126 8; 127 2; 
 128 2; 129 8; 130 3; 131 177; 132 29; 
 133 194; 134 29; 135 47; 136 6; 137 6; 
 138 1; 139 1; 140 3; 141 1; 142 1; 
 143 3; 144 2; 145 15; 146 5; 150 19; 
 151 7; 152 1; 153 1; 154 1; 155 1; 
 156 0; 157 1; 158 1; 159 9; 160 3; 
 161 70; 162 14; 163 50; 164 10; 165 4; 
 166 1; 167 0; 168 0; 169 0; 170 0; 
 171 0; 172 0; 173 1; 174 0; 175 11; 
 176 7; 177 25; 178 12; 179 4; 180 1; 
 181 1; 182 0; 183 0; 184 0; 185 0; 
 186 0; 187 0; 188 0; 189 1; 190 17; 
 191 19; 192 26; 193 1000; 194 228; 195 74; 
 196 10; 197 1; 198 1; 199 1; 200 0; 
 201 1; 202 1; 203 2; 204 10; 205 110; 
 206 22; 207 10; 208 2; 209 2; 210 1; 
 211 1; 212 1; 213 0; 214 0; 216 0; 
 217 1; 218 1; 219 122; 220 320; 221 72; 
 222 22; 223 4; 224 1; 225 0; 226 0; 
 227 0; 233 0; 234 0; 235 10; 236 3; 
 237 2; 238 0; 239 0; 245 0; 246 0; 
 247 0; 249 0; 250 0; 251 6; 252 3; 
 253 2; 254 0; 259 0; 260 0; 261 0; 
 262 0; 263 0; 264 0; 265 0; 266 0; 
 267 113; 268 42; 269 17; 270 4; 271 1; 
 272 0; 273 0; 274 0; 277 0; 278 0; 
 279 2; 280 1; 281 0; 282 0; 283 0; 
 284 0; 285 0; 286 0; 287 0; 288 0; 
 289 0; 290 0; 293 1; 294 1; 295 77; 
 296 22; 297 9; 298 2; 299 0; 300 0; 
 302 0; 303 0; 304 0; 317 0; 318 0; 
 592 0; 

Name: M001164_A158014-101-xxx_NA_507772,41_TRUE_MDN35_FAME_Methionine, seleno- (2TMS)
Synon: MST N: Methionine, seleno- (2TMS)
Synon: RI: 507772,41
Synon: RI MDN35 FAME: TRUE
Synon: MST: A158014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A158014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001164_L-_correct
Synon: METB N: (2S)-2-amino-4-(methylseleno)butanoic acid
Synon: METB N: (S)-2-Amino-4-(methylseleno)butyric acid
Synon: METB N: L-selenomethionine
Synon: METB N: Methionine, seleno-
Synon: METB N: Seleno-L-methionine
Synon: METB N: Seleno-L-Methionine
Synon: METB N: SELENOMETHIONINE
Synon: METB CAS: 3211-76-5
Synon: METB KEGG: C05335
Synon: METB InChI: InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
Synon: METB InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5dc59914-0ab9-4747-b61a-6ccadfac12e0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H27NO2SeSi2
MW: 340,468
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 720
Num Peaks: 222
 81 3; 82 7; 83 13; 84 12; 85 16; 
 86 26; 87 12; 88 4; 89 4; 90 3; 
 91 10; 92 9; 93 21; 94 11; 95 28; 
 96 13; 97 10; 98 30; 99 7; 100 165; 
 101 28; 102 22; 103 36; 104 6; 105 23; 
 106 15; 107 46; 108 4; 109 81; 110 6; 
 111 16; 112 16; 113 6; 114 69; 115 19; 
 116 9; 117 19; 118 5; 119 13; 120 9; 
 121 18; 122 6; 123 37; 124 4; 125 9; 
 126 5; 127 3; 128 1000; 129 140; 130 104; 
 131 45; 132 35; 133 47; 134 13; 135 7; 
 136 10; 137 5; 138 5; 139 6; 140 8; 
 141 8; 142 6; 143 3; 144 14; 145 3; 
 146 8; 150 8; 151 10; 152 6; 153 17; 
 154 4; 155 7; 156 10; 157 16; 158 11; 
 159 8; 160 6; 161 2; 162 4; 163 8; 
 164 5; 165 3; 166 2; 167 4; 168 1; 
 169 2; 170 1; 171 1; 172 8; 173 6; 
 174 10; 175 3; 176 3; 177 2; 178 2; 
 179 2; 180 4; 181 2; 182 1; 183 1; 
 184 1; 185 1; 186 3; 187 1; 188 3; 
 189 1; 190 2; 191 2; 192 2; 193 2; 
 194 3; 195 4; 196 1; 197 3; 198 1; 
 199 2; 200 1; 201 1; 202 68; 203 21; 
 204 11; 205 5; 206 9; 207 2; 208 17; 
 209 4; 210 4; 211 2; 212 0; 213 0; 
 214 1; 215 1; 216 2; 217 1; 218 70; 
 219 45; 220 99; 221 88; 222 247; 223 37; 
 224 487; 225 66; 226 107; 227 13; 228 3; 
 229 0; 230 8; 231 5; 232 13; 233 4; 
 234 9; 235 1; 236 17; 237 2; 238 4; 
 239 0; 244 1; 245 3; 246 2; 247 1; 
 248 1; 249 3; 250 1; 251 6; 252 1; 
 253 2; 254 1; 255 0; 265 0; 266 0; 
 267 0; 268 0; 269 1; 270 0; 271 0; 
 272 0; 277 0; 279 0; 280 0; 281 0; 
 282 0; 283 0; 284 0; 292 0; 293 0; 
 294 4; 295 4; 296 12; 297 2; 298 26; 
 299 4; 300 5; 301 1; 302 0; 303 0; 
 306 0; 307 0; 308 0; 309 1; 311 1; 
 313 0; 320 0; 322 1; 323 0; 324 1; 
 325 0; 326 3; 327 1; 328 1; 335 0; 
 336 0; 337 4; 338 5; 339 12; 340 3; 
 341 23; 342 5; 343 5; 344 1; 347 0; 
 363 0; 381 0; 

Name: M000848_A158015-101-xxx_NA_506726,12_PRED_MDN35_FAME_Propionic acid, 3-ureido- (1TMS)
Synon: MST N: Propionic acid, 3-ureido- (1TMS)
Synon: RI: 506726,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A158015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A158015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000848_no_correct
Synon: METB N: 3-(carbamoylamino)propanoic acid
Synon: METB N: 3-[(aminocarbonyl)amino]propanoic acid
Synon: METB N: 3-Ureidopropanoate
Synon: METB N: 3-Ureidopropionate
Synon: METB N: 3-ureidopropionic acid
Synon: METB N: 3-Ureidopropionic acid
Synon: METB N: Alanine, beta-, N-carbamoyl-
Synon: METB N: beta-Ureidopropionic acid
Synon: METB N: N-(AMINOCARBONYL)-BETA-ALANINE
Synon: METB N: N-carbamoyl-beta-alanine
Synon: METB N: N-Carbamoyl-beta-alanine
Synon: METB N: N-Carbamyl-beta-alanine
Synon: METB N: Propanoic acid, 3-ureido-
Synon: METB CAS: 462-88-4
Synon: METB KEGG: C02642
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
Synon: METB InChIKey: JSJWCHRYRHKBBW-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Ureido)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5e991472-5bc0-470c-b1d5-93400af432dd.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C7H16N2O3Si
MW: 204,299
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 721
Num Peaks: 68
 70 137; 71 60; 72 291; 76 198; 77 128; 
 78 12; 79 32; 84 8; 85 132; 86 908; 
 87 239; 88 65; 89 32; 90 11; 91 6; 
 92 17; 93 2; 96 0; 98 43; 99 35; 
 100 226; 101 135; 102 50; 103 13; 104 56; 
 105 4; 113 2; 114 382; 115 58; 116 167; 
 117 796; 118 96; 119 32; 120 1; 128 33; 
 129 1000; 130 117; 131 45; 132 24; 133 2; 
 142 0; 143 4; 144 11; 145 31; 146 16; 
 152 0; 159 23; 160 172; 161 81; 162 13; 
 163 0; 171 7; 172 82; 173 8; 174 0; 
 187 37; 188 1; 189 220; 190 23; 191 6; 
 204 17; 280 0; 298 0; 308 0; 481 0; 
 483 0; 509 0; 522 0; 

Name: M000000_A158016-101-xxx_NA_507650,09_PRED_MDN35_FAME_NA158016
Synon: MST N: NA158016
Synon: RI: 507650,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A158016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A158016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/84954884-cd30-4397-aa44-d2e1669a1e1f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 722
Num Peaks: 314
 70 49; 71 22; 72 79; 76 23; 77 10; 
 80 18; 81 19; 82 35; 83 53; 84 48; 
 85 32; 86 77; 87 15; 88 6; 89 8; 
 90 3; 92 3; 93 7; 94 53; 95 21; 
 96 20; 97 24; 98 49; 99 36; 100 136; 
 101 27; 102 37; 103 22; 104 4; 105 7; 
 106 6; 107 4; 108 131; 109 22; 110 13; 
 111 13; 112 22; 113 51; 114 35; 115 40; 
 116 43; 117 23; 118 14; 119 12; 120 7; 
 123 2; 124 32; 125 9; 126 26; 127 16; 
 128 49; 129 31; 130 29; 131 62; 132 20; 
 133 58; 134 14; 135 9; 136 22; 137 6; 
 138 8; 139 8; 140 29; 141 32; 142 95; 
 143 40; 144 38; 145 56; 146 10; 150 6; 
 151 8; 152 18; 153 20; 154 39; 155 27; 
 156 89; 157 44; 158 124; 159 49; 160 14; 
 161 4; 162 5; 163 98; 164 13; 165 7; 
 166 24; 167 64; 168 63; 169 111; 170 110; 
 171 46; 172 63; 173 18; 174 19; 175 4; 
 176 1; 177 2; 178 2; 179 9; 180 13; 
 181 28; 182 72; 183 58; 184 152; 185 67; 
 186 29; 187 11; 188 13; 189 4; 190 13; 
 191 6; 192 3; 193 8; 194 5; 195 18; 
 196 21; 197 23; 198 929; 199 217; 200 66; 
 201 14; 202 9; 203 5; 204 2; 205 5; 
 207 8; 208 4; 209 41; 210 65; 211 35; 
 212 14; 213 19; 214 10; 215 6; 216 3; 
 217 3; 218 2; 219 2; 220 2; 221 3; 
 222 2; 223 34; 224 16; 225 79; 226 343; 
 227 93; 228 35; 229 68; 230 33; 231 17; 
 232 4; 233 2; 234 1; 235 2; 236 1; 
 237 3; 238 6; 239 63; 240 40; 241 608; 
 242 162; 243 66; 244 15; 245 5; 246 2; 
 247 3; 248 3; 249 5; 250 5; 251 15; 
 252 11; 253 22; 254 16; 255 132; 256 43; 
 257 1000; 258 260; 259 115; 260 26; 261 6; 
 262 2; 263 2; 264 2; 265 11; 266 10; 
 267 28; 268 16; 269 34; 270 24; 271 25; 
 272 17; 273 6; 274 4; 275 3; 276 2; 
 277 2; 278 2; 279 5; 280 4; 281 19; 
 282 14; 283 135; 284 76; 285 68; 286 27; 
 287 11; 288 4; 289 3; 290 3; 291 3; 
 292 3; 293 3; 294 3; 295 10; 296 12; 
 297 172; 298 107; 299 169; 300 87; 301 33; 
 302 10; 303 6; 304 5; 305 6; 306 5; 
 307 6; 308 5; 309 5; 310 3; 311 11; 
 312 23; 313 898; 314 316; 315 142; 316 32; 
 317 7; 318 2; 319 2; 320 1; 321 1; 
 322 1; 323 5; 324 3; 325 10; 326 7; 
 327 2; 328 1; 329 1; 330 1; 331 2; 
 332 2; 333 2; 334 2; 335 1; 336 2; 
 337 2; 338 2; 339 16; 340 11; 341 302; 
 342 94; 343 39; 344 9; 345 3; 346 1; 
 347 1; 348 1; 349 1; 350 1; 351 1; 
 352 0; 353 5; 354 12; 355 14; 356 83; 
 357 29; 358 10; 359 2; 360 0; 362 0; 
 363 0; 364 0; 365 0; 366 0; 367 0; 
 368 0; 373 0; 377 0; 378 0; 379 0; 
 380 0; 381 0; 382 0; 383 0; 395 0; 
 396 0; 397 0; 398 0; 399 0; 412 0; 
 413 0; 414 0; 415 0; 416 0; 429 0; 
 430 0; 431 0; 433 0; 447 0; 469 0; 
 484 0; 525 0; 531 0; 595 0; 

Name: M000000_A158017-101-xxx_NA_503532,19_PRED_MDN35_FAME_Unknown#bth-pae-039
Synon: MST N: Unknown#bth-pae-039
Synon: RI: 503532,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A158017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A158017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b56412cb-8311-4bd7-966f-a87dff2a2882.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 723
Num Peaks: 34
 81 64; 83 30; 85 154; 92 8; 99 14; 
 103 89; 111 14; 113 38; 127 116; 129 131; 
 130 21; 131 23; 133 54; 143 21; 145 33; 
 163 35; 164 5; 169 43; 183 8; 185 14; 
 189 7; 191 178; 192 31; 197 7; 210 8; 
 217 1000; 218 409; 219 133; 220 33; 255 7; 
 257 12; 261 6; 291 3; 373 12; 

Name: M000029_A159001-101-xxx_NA_534232,75_TRUE_MDN35_FAME_Proline [+CO2] (2TMS)
Synon: MST N: Proline [+CO2] (2TMS)
Synon: RI: 534232,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A159001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A159001-101-xxx_
Synon: MST SEL MASS: 142|186|288|216|303
Synon: METB: M000029_DL-_correct
Synon: METB N: Hpro
Synon: METB N: Prolin
Synon: METB N: prolina
Synon: METB N: proline
Synon: METB N: Proline
Synon: METB N: pyrrolidine-2-carboxylic acid
Synon: METB CAS: 609-36-9
Synon: METB KEGG: C00148
Synon: METB MAPMAN: proline
Synon: METB InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
Synon: METB InChIKey: ONIBWKKTOPOVIA-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d29c76ea-fe7c-45e9-aeab-0bfe5d81663e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H25NO6Si2
MW: 347,512
CAS#: NA
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 727
Num Peaks: 40
 70 32; 72 103; 76 15; 84 30; 86 16; 
 87 9; 89 19; 96 7; 98 12; 99 33; 
 100 27; 101 12; 102 9; 113 15; 115 15; 
 116 14; 117 44; 119 5; 126 12; 129 12; 
 131 24; 133 44; 134 5; 140 9; 142 1000; 
 143 133; 144 43; 170 20; 171 9; 186 784; 
 187 103; 188 31; 216 170; 217 55; 218 25; 
 244 12; 288 86; 289 18; 290 9; 303 8; 

Name: M000000_A159002-101-xxx_NA_501276,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 501276,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A159002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A159002-101-xxx_
Synon: MST SEL MASS: 217|129|249|173|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a197c76c-f829-4788-a992-60496f4b3831.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 728
Num Peaks: 285
 70 33; 71 180; 72 25; 76 6; 77 36; 
 78 25; 79 36; 81 15; 84 59; 85 86; 
 86 56; 87 25; 88 12; 89 196; 90 12; 
 92 39; 93 10; 97 7; 99 13; 100 28; 
 101 31; 102 68; 103 113; 104 22; 105 16; 
 109 19; 110 9; 111 12; 112 19; 113 21; 
 114 15; 115 27; 116 12; 117 82; 118 15; 
 119 16; 122 10; 123 18; 124 10; 125 6; 
 127 24; 128 21; 129 184; 130 6; 131 49; 
 132 27; 133 98; 134 15; 135 10; 142 6; 
 143 56; 145 43; 146 12; 156 28; 157 10; 
 159 15; 161 7; 162 6; 163 6; 166 7; 
 169 10; 172 30; 173 107; 174 24; 175 45; 
 176 6; 177 9; 178 9; 183 6; 184 9; 
 187 7; 188 39; 189 21; 190 10; 201 18; 
 202 18; 203 39; 204 18; 205 97; 206 19; 
 207 19; 209 6; 210 7; 211 6; 215 10; 
 216 12; 217 1000; 218 247; 219 103; 220 15; 
 221 10; 223 6; 230 16; 235 30; 236 10; 
 239 7; 240 6; 241 6; 244 6; 247 45; 
 248 19; 249 70; 250 13; 251 7; 252 6; 
 254 7; 255 18; 256 21; 257 10; 258 7; 
 259 7; 260 15; 262 6; 264 7; 265 6; 
 266 10; 267 6; 268 6; 269 6; 271 10; 
 272 7; 276 9; 277 9; 278 7; 279 6; 
 280 7; 281 7; 282 6; 283 7; 284 6; 
 287 9; 301 7; 305 7; 310 6; 314 12; 
 315 15; 316 16; 317 24; 318 19; 319 18; 
 320 16; 321 19; 322 24; 323 22; 324 22; 
 325 21; 326 19; 327 18; 328 25; 329 19; 
 330 19; 331 18; 332 21; 333 18; 334 21; 
 335 21; 336 18; 337 21; 338 19; 339 15; 
 340 16; 341 10; 342 6; 343 6; 344 7; 
 345 6; 346 7; 347 7; 349 9; 350 9; 
 351 7; 352 6; 354 6; 358 6; 360 7; 
 361 9; 362 6; 363 6; 364 6; 366 7; 
 369 6; 370 6; 376 9; 380 7; 381 7; 
 382 6; 388 7; 392 6; 396 6; 401 6; 
 403 7; 405 7; 406 9; 407 9; 408 9; 
 409 7; 410 7; 411 9; 412 15; 413 12; 
 414 10; 415 12; 416 13; 417 10; 418 10; 
 419 10; 420 7; 421 13; 422 15; 423 15; 
 424 16; 425 16; 426 12; 427 16; 428 15; 
 429 13; 430 12; 431 12; 432 15; 433 13; 
 434 13; 435 12; 436 10; 437 10; 438 12; 
 439 10; 440 12; 441 10; 442 9; 443 6; 
 445 6; 446 7; 447 7; 448 6; 449 6; 
 452 6; 453 9; 455 6; 456 7; 458 9; 
 467 6; 468 7; 469 6; 471 7; 477 9; 
 480 7; 482 6; 487 7; 496 7; 501 7; 
 505 7; 507 6; 508 6; 509 7; 510 6; 
 513 6; 514 6; 515 7; 516 9; 517 9; 
 518 9; 519 7; 520 7; 521 7; 522 10; 
 523 7; 524 6; 526 6; 527 7; 529 6; 
 530 9; 531 7; 534 7; 535 10; 536 9; 
 537 6; 539 7; 540 9; 541 9; 542 6; 
 544 12; 545 7; 546 9; 547 6; 588 6; 

Name: M000000_A159003-101-xxx_NA_502034,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 502034,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A159003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A159003-101-xxx_
Synon: MST SEL MASS: 306|234|205|117|157
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4361a302-5783-46b0-8921-2ec08f235acd.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 729
Num Peaks: 63
 70 36; 71 133; 72 82; 76 14; 77 36; 
 83 22; 84 32; 85 68; 86 50; 87 18; 
 88 14; 89 86; 97 18; 99 22; 101 82; 
 102 39; 103 251; 104 25; 105 18; 113 22; 
 115 72; 116 229; 117 1000; 118 104; 119 54; 
 127 22; 131 104; 132 22; 133 251; 134 32; 
 135 22; 141 18; 143 82; 144 39; 145 32; 
 150 18; 155 32; 157 61; 163 29; 175 36; 
 177 14; 189 32; 191 90; 192 14; 205 341; 
 206 79; 207 39; 217 25; 218 29; 221 47; 
 231 72; 233 25; 234 208; 235 43; 236 22; 
 259 14; 291 14; 305 22; 306 240; 307 82; 
 308 36; 321 14; 333 18; 

Name: M000021_A159004-101-xxx_NA_506276,72_PRED_MDN35_FAME_Homocysteine (2TMS)
Synon: MST N: Homocysteine (2TMS)
Synon: RI: 506276,72
Synon: RI MDN35 FAME: PRED
Synon: MST: A159004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A159004-101-xxx_
Synon: MST SEL MASS: 162|279|119|173|189
Synon: METB: M000021_DL-_correct
Synon: METB N: 2-Amino-4-mercaptobutyric acid
Synon: METB N: 2-amino-4-sulfanylbutanoic acid
Synon: METB N: DL-Homocysteine
Synon: METB N: Hcy
Synon: METB N: homocysteine
Synon: METB N: Homocysteine
Synon: METB N: homocysteine,N,O,S-TBS
Synon: METB CAS: 454-29-5
Synon: METB KEGG: C00155
Synon: METB MAPMAN: Homocysteine
Synon: METB InChI: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
Synon: METB InChIKey: FFFHZYDWPBMWHY-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0e8b0564-9805-4a79-926f-bea840e41672.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H25NO2SSi2
MW: 279,548
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 730
Num Peaks: 83
 70 52; 71 34; 72 104; 76 135; 77 129; 
 78 13; 79 22; 82 6; 83 762; 84 56; 
 85 20; 86 37; 87 132; 88 53; 89 49; 
 90 107; 91 167; 92 25; 93 21; 98 23; 
 99 26; 100 218; 101 33; 102 46; 103 56; 
 104 17; 105 27; 106 12; 108 2; 112 37; 
 113 25; 114 54; 115 25; 116 60; 117 47; 
 118 20; 119 975; 120 102; 121 81; 122 6; 
 126 63; 127 10; 128 69; 129 20; 130 116; 
 131 89; 132 32; 133 53; 134 12; 135 14; 
 140 7; 141 5; 144 46; 145 7; 146 107; 
 157 22; 158 20; 160 12; 161 7; 162 1000; 
 163 134; 164 86; 165 11; 172 81; 173 329; 
 174 92; 175 21; 176 5; 188 8; 189 150; 
 190 22; 191 13; 223 5; 232 23; 233 4; 
 234 2; 236 45; 237 8; 238 6; 264 4; 
 279 132; 280 29; 281 16; 

Name: M000745_A159005-101-xxx_NA_528164,19_TRUE_MDN35_FAME_Phosphoenolpyruvic acid (3TMS)
Synon: MST N: Phosphoenolpyruvic acid (3TMS)
Synon: RI: 528164,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A159005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A159005-101-xxx_
Synon: MST SEL MASS: 369|384|299|211|225
Synon: METB: M000745_no_preferred
Synon: METB N: 2-(phosphonooxy)-2-propenoate
Synon: METB N: 2-(phosphonooxy)acrylate
Synon: METB N: 2-(phosphonooxy)prop-2-enoate
Synon: METB N: 2-hydroxy-2-propenoate (dihydrogen phosphate) (ester)
Synon: METB N: 2-hydroxy-2-propenoate phosphate (ester)
Synon: METB N: O-phosphono-enol-pyruvate
Synon: METB N: PEP
Synon: METB N: phosphoenolpyruvate
Synon: METB N: Phosphoenolpyruvate
Synon: METB N: phosphoenolpyruvate(1-)
Synon: METB KEGG: C00074
Synon: METB InChI: InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-1
Synon: METB InChIKey: DTBNBXWJWCWCIK-UHFFFAOYSA-M
Synon: METB CLASS: Acid (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/90b2be75-6b79-4396-8600-2926e51ce132.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H29O6PSi3
MW: 384,586
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 731
Num Peaks: 241
 70 36; 71 47; 76 29; 77 140; 78 13; 
 79 27; 80 2; 81 6; 83 108; 84 47; 
 85 30; 86 9; 87 26; 88 8; 89 32; 
 91 32; 92 8; 93 17; 94 4; 95 10; 
 96 5; 97 9; 98 27; 99 24; 100 9; 
 101 22; 102 11; 103 91; 104 19; 105 58; 
 106 16; 107 42; 108 10; 109 25; 110 2; 
 111 5; 112 7; 113 14; 115 135; 116 21; 
 117 99; 118 52; 119 91; 120 14; 121 80; 
 122 10; 123 26; 124 4; 125 5; 126 5; 
 127 10; 128 3; 129 37; 130 14; 131 134; 
 132 33; 133 642; 134 104; 135 343; 136 42; 
 137 124; 138 12; 139 13; 141 18; 142 27; 
 143 28; 144 10; 145 16; 150 25; 151 70; 
 152 8; 153 19; 154 3; 155 7; 157 14; 
 158 4; 159 16; 160 5; 161 34; 162 6; 
 163 12; 165 34; 166 6; 167 43; 168 6; 
 169 8; 171 14; 172 4; 173 6; 174 2; 
 175 3; 177 25; 178 6; 179 33; 180 9; 
 181 146; 182 27; 183 52; 184 12; 185 6; 
 186 3; 187 6; 189 185; 190 42; 191 99; 
 192 19; 193 96; 194 15; 195 179; 196 30; 
 197 42; 198 8; 199 17; 200 4; 201 15; 
 202 4; 203 7; 204 4; 205 13; 207 166; 
 208 34; 209 61; 210 102; 211 1000; 212 195; 
 213 141; 214 79; 215 36; 217 749; 218 198; 
 219 92; 220 13; 221 21; 222 6; 223 40; 
 225 358; 226 75; 227 328; 228 57; 229 32; 
 230 5; 231 5; 232 4; 233 2; 235 3; 
 237 22; 238 84; 239 20; 240 9; 241 4; 
 242 6; 243 276; 244 47; 245 24; 246 5; 
 247 2; 249 1; 251 17; 252 3; 253 7; 
 254 4; 255 21; 256 6; 257 3; 258 1; 
 260 2; 263 1; 265 1; 266 59; 267 49; 
 268 13; 269 32; 270 9; 271 10; 272 4; 
 273 2; 276 2; 279 3; 281 25; 282 5; 
 283 35; 284 13; 285 71; 286 17; 287 9; 
 288 3; 289 8; 290 4; 294 20; 295 15; 
 296 5; 297 7; 299 589; 300 205; 301 112; 
 302 22; 303 7; 304 2; 305 2; 306 1; 
 307 1; 309 6; 310 2; 311 3; 313 12; 
 314 26; 315 65; 316 18; 317 13; 318 3; 
 319 2; 321 1; 323 2; 325 11; 326 4; 
 327 2; 328 35; 329 10; 330 6; 331 2; 
 332 1; 338 1; 339 2; 340 1; 341 2; 
 343 1; 349 1; 369 908; 370 324; 371 202; 
 372 41; 373 12; 374 2; 375 1; 377 1; 
 383 4; 384 139; 385 39; 386 20; 387 4; 
 443 1; 

Name: M000808_A159006-101-xxx_NA_520393,75_TRUE_MDN35_FAME_Tropic acid (2TMS)
Synon: MST N: Tropic acid (2TMS)
Synon: RI: 520393,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A159006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A159006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000808_DL-_correct
Synon: METB N: (+-)-tropic acid
Synon: METB N: 2-phenylhydracrylic acid
Synon: METB N: 2-Phenylhydracrylic acid
Synon: METB N: 3-hydroxy-2-phenylpropanoic acid
Synon: METB N: 3-hydroxy-2-phenylpropionic acid
Synon: METB N: alpha-(hydroxymethyl)benzeneacetic acid
Synon: METB N: alpha-(Hydroxymethyl)phenylacetic acid
Synon: METB N: alpha-phenyl-beta-hydroxypropionic acid
Synon: METB N: beta-hydroxyhydratropic acid
Synon: METB N: tropic acid
Synon: METB N: Tropic acid
Synon: METB CAS: 529-64-6
Synon: METB KEGG: C01456
Synon: METB InChI: InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
Synon: METB InChIKey: JACRWUWPXAESPB-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ff145c6d-bb4c-48ef-8a88-10201fdda0c3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H26O3Si2
MW: 310,537
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 732
Num Peaks: 277
 70 9; 71 11; 72 41; 76 32; 77 113; 
 78 117; 79 11; 80 1; 81 4; 82 6; 
 83 3; 84 3; 85 6; 86 2; 87 15; 
 88 8; 89 78; 90 112; 91 42; 92 5; 
 93 3; 94 1; 95 2; 96 3; 97 119; 
 98 12; 99 2; 100 1; 101 9; 102 32; 
 103 774; 104 581; 105 91; 106 6; 107 5; 
 108 1; 109 1; 110 1; 111 30; 112 3; 
 113 2; 114 1; 115 27; 116 7; 117 33; 
 118 1000; 119 107; 120 13; 121 12; 122 2; 
 123 2; 124 1; 125 1; 126 4; 127 1; 
 128 1; 129 4; 130 2; 131 79; 132 13; 
 133 92; 134 13; 135 21; 136 3; 137 5; 
 138 1; 139 0; 140 1; 141 0; 142 1; 
 143 4; 144 1; 145 16; 146 4; 150 13; 
 151 4; 152 1; 153 0; 154 0; 155 0; 
 156 0; 157 0; 158 0; 159 6; 160 2; 
 161 45; 162 8; 163 24; 164 4; 165 2; 
 166 0; 167 0; 168 0; 169 0; 170 0; 
 171 0; 172 0; 173 1; 174 0; 175 6; 
 176 3; 177 47; 178 23; 179 10; 180 2; 
 181 1; 182 0; 183 0; 184 0; 185 0; 
 186 0; 187 0; 188 0; 189 1; 190 1; 
 191 1; 192 34; 193 15; 194 4; 195 2; 
 196 1; 197 0; 198 0; 199 0; 200 0; 
 201 0; 202 0; 203 1; 204 1; 205 59; 
 206 11; 207 5; 208 2; 209 2; 210 1; 
 211 1; 212 0; 213 0; 214 0; 215 0; 
 216 0; 217 1; 218 1; 219 4; 220 46; 
 221 10; 222 3; 223 1; 224 1; 225 0; 
 226 0; 227 0; 228 0; 229 0; 230 0; 
 231 0; 232 0; 233 0; 234 0; 235 4; 
 236 2; 237 1; 238 0; 239 0; 240 0; 
 241 0; 242 0; 244 0; 245 0; 246 0; 
 247 0; 248 0; 249 0; 250 0; 251 3; 
 252 2; 253 1; 254 0; 255 0; 256 0; 
 257 0; 258 0; 259 0; 260 0; 261 0; 
 262 0; 263 0; 264 0; 265 1; 266 1; 
 267 32; 268 13; 269 5; 270 1; 271 0; 
 272 0; 273 0; 274 0; 275 0; 276 0; 
 277 0; 278 0; 279 4; 280 252; 281 71; 
 282 29; 283 6; 284 1; 285 0; 286 0; 
 287 0; 288 0; 289 0; 290 0; 293 1; 
 294 0; 295 41; 296 11; 297 4; 298 1; 
 299 0; 300 0; 301 0; 302 0; 303 0; 
 304 0; 309 0; 310 13; 311 3; 312 1; 
 313 0; 314 0; 315 0; 316 0; 317 0; 
 318 0; 319 0; 330 0; 331 0; 332 0; 
 333 0; 334 0; 335 0; 347 0; 348 0; 
 349 0; 364 0; 365 0; 366 0; 383 0; 
 390 0; 445 0; 448 0; 465 0; 475 0; 
 480 0; 482 0; 483 0; 498 0; 503 0; 
 504 0; 505 0; 518 0; 520 0; 522 0; 
 539 0; 544 0; 548 0; 562 0; 567 0; 
 575 0; 578 0; 583 0; 594 0; 596 0; 
 599 0; 600 0; 

Name: M000957_A159007-101-xxx_NA_487220_TRUE_MDN35_FAME_Alanine, beta-, N-(2-hydroxyethyl)- (3TMS)
Synon: MST N: Alanine, beta-, N-(2-hydroxyethyl)- (3TMS)
Synon: RI: 487220
Synon: RI MDN35 FAME: TRUE
Synon: MST: A159007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A159007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000957_NA_correct
Synon: METB N: Alanine, beta-, N-(2-hydroxyethyl)-
Synon: METB InChI: InChI=1S/C5H11NO3/c7-4-3-6-2-1-5(8)9/h6-7H,1-4H2,(H,8,9)
Synon: METB InChIKey: PPDDDJFBMYJHBK-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/56fc400b-eba9-4f30-ad16-65c6aeeacd92.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H35NO3Si3
MW: 349,689
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 733
Num Peaks: 252
 70 19; 71 14; 72 46; 76 16; 77 9; 
 80 1; 81 1; 82 6; 83 3; 84 1000; 
 85 68; 86 120; 87 36; 88 23; 89 23; 
 90 3; 91 2; 92 0; 93 0; 94 0; 
 95 1; 96 4; 97 2; 98 13; 99 10; 
 100 62; 101 56; 102 40; 103 40; 104 9; 
 105 6; 106 1; 107 0; 108 0; 109 0; 
 110 0; 111 1; 112 2; 113 2; 114 16; 
 115 33; 116 26; 117 30; 118 5; 119 12; 
 120 2; 121 1; 122 0; 123 0; 124 0; 
 125 0; 126 1; 127 0; 128 31; 129 56; 
 130 145; 131 45; 132 14; 133 60; 134 10; 
 135 6; 136 1; 137 1; 138 0; 139 0; 
 140 1; 141 1; 142 4; 143 3; 144 13; 
 145 5; 146 3; 150 3; 151 1; 152 1; 
 153 1; 154 1; 155 0; 156 2; 157 2; 
 158 29; 159 5; 160 3; 161 2; 162 1; 
 163 5; 164 1; 165 1; 166 0; 167 1; 
 168 1; 169 1; 170 2; 172 4; 173 2; 
 174 11; 175 3; 176 4; 177 1; 178 1; 
 179 0; 180 0; 181 0; 182 0; 183 0; 
 184 1; 185 1; 186 2; 187 1; 188 2; 
 189 3; 190 9; 191 4; 192 2; 193 1; 
 194 0; 195 0; 196 0; 197 0; 198 0; 
 199 0; 200 0; 201 0; 202 3; 203 2; 
 204 8; 205 6; 206 2; 207 1; 208 0; 
 209 0; 210 0; 211 0; 212 0; 213 0; 
 214 0; 215 0; 216 6; 217 32; 218 154; 
 219 37; 220 15; 221 4; 222 1; 223 0; 
 224 0; 225 0; 226 0; 227 0; 228 0; 
 229 0; 230 3; 231 1; 232 2; 233 1; 
 234 1; 235 0; 236 0; 237 0; 238 0; 
 239 0; 240 0; 241 0; 242 0; 243 0; 
 244 2; 245 3; 246 521; 247 122; 248 54; 
 249 8; 250 2; 251 1; 252 0; 253 0; 
 254 0; 258 0; 260 1; 261 1; 262 0; 
 263 0; 264 0; 265 0; 266 0; 267 0; 
 274 0; 275 0; 276 0; 277 0; 278 0; 
 279 0; 280 0; 281 0; 290 0; 291 1; 
 292 38; 293 13; 294 7; 295 2; 296 1; 
 297 0; 304 0; 305 0; 306 0; 307 0; 
 308 0; 309 0; 310 0; 311 0; 312 0; 
 315 0; 318 0; 319 0; 320 0; 324 0; 
 325 0; 332 0; 333 0; 334 6; 335 3; 
 336 1; 337 0; 338 0; 343 0; 347 0; 
 348 1; 349 2; 350 1; 351 0; 352 0; 
 357 0; 359 0; 372 0; 390 0; 398 0; 
 405 0; 441 0; 460 0; 473 0; 493 0; 
 500 0; 528 0; 555 0; 558 0; 559 0; 
 560 0; 577 0; 581 0; 587 0; 591 0; 
 592 0; 597 0; 

Name: M000958_A159008-101-xxx_NA_479882_TRUE_MDN35_FAME_Digitoxose (1MEOX) (3TMS) MP
Synon: MST N: Digitoxose (1MEOX) (3TMS) MP
Synon: RI: 479882
Synon: RI MDN35 FAME: TRUE
Synon: MST: A159008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A159008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000958_NA_correct
Synon: METB N: 2,6-Dideoxy-D-altrose
Synon: METB N: 2,6-dideoxy-D-ribo-hexose
Synon: METB N: D-Digitoxose
Synon: METB N: digitoxose
Synon: METB N: Digitoxose
Synon: METB InChI: InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m1/s1
Synon: METB InChIKey: JWFRNGYBHLBCMB-NGJCXOISSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e0ec853e-3edd-4303-8409-e7f6e2cc46ef.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H39NO4Si3
MW: 393,742
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 734
Num Peaks: 236
 70 102; 71 28; 72 41; 76 22; 77 14; 
 80 3; 81 2; 82 130; 83 21; 84 8; 
 85 20; 86 10; 87 18; 88 6; 89 115; 
 90 10; 91 8; 92 4; 93 3; 94 5; 
 95 2; 96 2; 97 4; 98 11; 99 22; 
 100 27; 101 80; 102 18; 103 47; 104 6; 
 105 201; 106 19; 107 9; 108 1; 109 1; 
 110 8; 111 5; 112 11; 113 19; 114 11; 
 115 49; 116 38; 117 1000; 118 112; 119 57; 
 120 5; 121 2; 122 1; 123 1; 124 25; 
 125 4; 127 9; 128 20; 129 262; 130 59; 
 131 159; 132 22; 133 144; 134 19; 135 13; 
 136 2; 137 1; 138 1; 139 2; 140 19; 
 141 9; 142 30; 143 25; 144 17; 145 25; 
 146 5; 150 6; 151 4; 152 2; 153 1; 
 155 28; 156 27; 157 33; 158 18; 159 7; 
 160 3; 161 2; 162 1; 163 40; 164 7; 
 165 4; 166 4; 167 4; 168 7; 169 2; 
 170 2; 171 2; 172 158; 173 66; 174 76; 
 175 14; 176 4; 177 3; 178 1; 179 1; 
 180 0; 181 0; 182 12; 183 5; 184 6; 
 185 1; 186 21; 187 17; 188 6; 189 37; 
 190 8; 191 27; 192 5; 193 2; 194 0; 
 195 0; 196 0; 197 0; 198 3; 199 1; 
 201 1; 202 1; 203 6; 204 220; 205 45; 
 206 20; 207 4; 208 1; 209 0; 210 0; 
 211 0; 212 1; 213 2; 214 17; 215 7; 
 216 8; 217 7; 218 12; 219 138; 220 29; 
 221 14; 222 2; 223 1; 224 0; 225 1; 
 226 1; 227 1; 228 4; 229 2; 230 4; 
 231 71; 232 19; 233 7; 234 1; 235 0; 
 236 0; 237 0; 238 0; 239 0; 240 1; 
 241 0; 242 3; 243 1; 245 13; 246 5; 
 247 2; 248 3; 249 1; 250 0; 251 0; 
 252 0; 255 0; 256 3; 257 4; 258 1; 
 259 2; 260 1; 261 0; 262 0; 263 0; 
 264 0; 265 0; 266 0; 271 0; 272 7; 
 273 2; 274 1; 275 1; 276 93; 277 51; 
 278 18; 279 6; 280 1; 281 0; 284 0; 
 287 0; 288 9; 289 2; 290 1; 291 0; 
 292 0; 293 0; 294 0; 295 0; 296 0; 
 302 0; 303 2; 304 1; 305 2; 306 1; 
 307 0; 308 0; 309 0; 310 0; 311 0; 
 317 1; 318 0; 319 0; 320 0; 321 13; 
 322 4; 323 2; 324 0; 325 0; 326 0; 
 327 0; 332 0; 346 1; 347 0; 348 0; 
 361 0; 362 1; 363 0; 364 0; 378 0; 
 379 0; 

Name: M000000_A159011-101-xxx_NA_513516,12_TRUE_MDN35_FAME_NA159011 (classified unknown)
Synon: MST N: NA159011 (classified unknown)
Synon: RI: 513516,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A159011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A159011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a3029788-4060-4922-bbd4-c90fc5744681.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 735
Num Peaks: 213
 70 85; 72 231; 76 65; 77 38; 79 1; 
 80 1; 81 2; 82 3; 83 7; 84 59; 
 85 43; 86 167; 87 72; 88 28; 89 21; 
 90 4; 91 2; 92 1; 93 3; 94 0; 
 95 33; 96 2; 97 6; 98 30; 99 31; 
 100 206; 101 250; 102 186; 103 99; 104 17; 
 105 31; 106 3; 107 2; 108 1; 109 0; 
 110 1; 111 7; 112 8; 113 48; 114 38; 
 115 178; 116 1000; 117 183; 118 55; 119 35; 
 120 4; 121 1; 122 1; 125 2; 126 9; 
 127 3; 128 23; 129 20; 130 50; 131 270; 
 132 62; 133 301; 134 44; 135 25; 136 2; 
 137 1; 138 1; 139 6; 140 14; 141 53; 
 142 37; 143 43; 144 22; 145 8; 146 12; 
 150 26; 151 9; 152 2; 153 9; 154 2; 
 155 7; 156 11; 157 26; 158 109; 159 22; 
 160 20; 161 4; 162 3; 163 12; 164 2; 
 165 1; 166 1; 167 18; 168 4; 169 28; 
 170 6; 171 3; 172 16; 173 10; 174 57; 
 175 84; 176 28; 177 9; 178 2; 179 1; 
 180 1; 181 5; 182 5; 183 9; 184 7; 
 185 9; 186 4; 187 9; 188 267; 189 91; 
 190 211; 191 53; 192 19; 193 3; 194 0; 
 195 0; 196 1; 197 1; 198 2; 199 5; 
 200 3; 201 3; 202 4; 203 53; 204 13; 
 205 7; 206 1; 207 2; 211 1; 213 19; 
 214 11; 215 70; 216 328; 217 77; 218 29; 
 219 5; 220 0; 221 3; 222 0; 223 1; 
 224 1; 225 1; 226 2; 227 6; 228 5; 
 229 28; 230 31; 231 452; 232 103; 233 42; 
 234 6; 239 2; 240 4; 241 146; 242 34; 
 243 28; 244 5; 245 3; 246 2; 252 0; 
 255 12; 256 13; 257 11; 258 4; 259 3; 
 260 1; 270 0; 271 1; 272 1; 273 1; 
 274 0; 275 0; 278 0; 282 1; 285 0; 
 286 1; 287 6; 288 2; 289 1; 301 0; 
 302 1; 303 41; 304 17; 305 6; 306 2; 
 313 0; 314 5; 315 52; 316 19; 317 10; 
 318 3; 319 1; 321 0; 323 0; 324 0; 
 329 7; 330 6; 331 57; 332 18; 333 7; 
 334 1; 344 5; 345 8; 346 52; 347 16; 
 348 6; 349 1; 379 0; 409 0; 416 0; 
 446 0; 448 0; 449 0; 

Name: M000000_A159012-101-xxx_NA_506917,09_PRED_MDN35_FAME_Unknown#bth-pae-040
Synon: MST N: Unknown#bth-pae-040
Synon: RI: 506917,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A159012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A159012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/357e0b14-1f62-4cff-9b63-e3092b6722b4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 736
Num Peaks: 15
 76 311; 77 153; 91 60; 93 409; 104 272; 
 105 387; 106 85; 121 268; 122 136; 123 21; 
 150 438; 176 540; 177 1000; 178 204; 222 55; 

Name: M000000_A159013-101-xxx_NA_508246,66_PRED_MDN35_FAME_Unknown#bth-pae-041
Synon: MST N: Unknown#bth-pae-041
Synon: RI: 508246,66
Synon: RI MDN35 FAME: PRED
Synon: MST: A159013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A159013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5303ca41-5dab-4447-ac23-8201537d7ebd.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 737
Num Peaks: 90
 70 80; 86 80; 87 28; 88 23; 89 40; 
 97 45; 100 574; 101 34; 102 57; 115 91; 
 117 131; 118 23; 124 11; 130 45; 131 466; 
 132 131; 133 392; 134 74; 136 23; 144 17; 
 145 45; 158 136; 160 34; 161 34; 162 11; 
 163 17; 164 6; 165 17; 171 114; 172 193; 
 174 983; 175 210; 176 45; 187 62; 188 761; 
 189 466; 190 420; 191 119; 202 68; 203 17; 
 204 614; 205 153; 215 34; 216 11; 220 11; 
 231 119; 232 34; 233 17; 245 34; 246 278; 
 247 68; 248 34; 259 23; 260 6; 262 318; 
 263 267; 264 74; 265 28; 276 11; 277 557; 
 278 142; 279 62; 280 11; 287 11; 290 426; 
 291 97; 292 45; 303 17; 304 6; 305 199; 
 306 51; 307 17; 313 6; 316 17; 317 17; 
 329 23; 330 28; 331 227; 332 62; 333 23; 
 377 97; 378 28; 379 11; 392 1000; 393 347; 
 394 182; 395 28; 405 227; 406 74; 407 17; 

Name: M000000_A160001-101-xxx_NA_510022,59_PRED_MDN35_FAME_NA160001 (classified unknown)
Synon: MST N: NA160001 (classified unknown)
Synon: RI: 510022,59
Synon: RI MDN35 FAME: PRED
Synon: MST: A160001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A160001-101-xxx_
Synon: MST SEL MASS: 292|305|333|219|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a6d1946c-187d-4b00-aca7-7d9430cf6331.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H38O6Si4
MW: 438,812
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 741
Num Peaks: 34
 87 21; 97 89; 101 40; 102 97; 117 1000; 
 118 96; 119 47; 129 359; 130 98; 131 236; 
 132 37; 133 134; 143 112; 189 74; 191 61; 
 207 31; 217 126; 219 396; 220 123; 221 93; 
 222 17; 243 26; 259 36; 277 31; 292 542; 
 293 154; 294 78; 305 259; 306 70; 307 41; 
 333 91; 334 27; 335 17; 423 12; 

Name: M000572_A160002-101-xxx_NA_557986,81_TRUE_MDN35_FAME_Phenylpyruvic acid (1MEOX) (1TMS) MP
Synon: MST N: Phenylpyruvic acid (1MEOX) (1TMS) MP
Synon: RI: 557986,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A160002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A160002-101-xxx_
Synon: MST SEL MASS: 265|189|91|250|116
Synon: METB: M000572_no_preferred
Synon: METB N: 2-oxo-3-phenylpropanoic acid
Synon: METB N: 3-Phenyl-2-oxopropanoate
Synon: METB N: 3-phenyl-2-oxopropanoic acid
Synon: METB N: 3-PHENYLPYRUVIC ACID
Synon: METB N: alpha-Ketohydrocinnamic acid
Synon: METB N: alpha-oxo-benzenepropanoic acid
Synon: METB N: beta-phenylpyruvic acid
Synon: METB N: keto-Phenylpyruvate
Synon: METB N: keto-phenylpyruvic acid
Synon: METB N: Phenylbrenztraubensaeure
Synon: METB N: Phenylpyruvate
Synon: METB N: Phenylpyruvic acid
Synon: METB N: Pyruvic acid, 3-phenyl-
Synon: METB CAS: 156-06-9
Synon: METB KEGG: C00166
Synon: METB InChI: InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
Synon: METB InChIKey: BTNMPGBKDVTSJY-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b5dcd527-edf1-4354-8c27-17d838d80f07.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H19NO3Si
MW: 265,381
CAS#: 55494-13-8
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 742
Num Peaks: 68
 70 51; 71 68; 76 55; 77 106; 78 22; 
 79 9; 82 9; 83 7; 84 180; 85 19; 
 86 15; 87 38; 88 17; 89 725; 90 293; 
 91 945; 92 73; 93 6; 96 3; 98 5; 
 100 8; 102 13; 103 27; 104 12; 105 53; 
 106 5; 107 4; 110 21; 114 8; 116 1000; 
 117 289; 118 32; 119 6; 121 28; 122 13; 
 125 7; 130 16; 131 10; 132 11; 133 13; 
 135 15; 137 5; 142 8; 143 18; 144 25; 
 145 6; 146 22; 151 24; 152 3; 160 6; 
 162 4; 174 41; 175 45; 176 14; 177 4; 
 179 4; 189 316; 190 67; 191 80; 192 13; 
 193 4; 250 359; 251 66; 252 19; 253 2; 
 265 170; 266 34; 267 9; 

Name: M000000_A160003-101-xxx_NA_504627,84_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 504627,84
Synon: RI MDN35 FAME: PRED
Synon: MST: A160003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A160003-101-xxx_
Synon: MST SEL MASS: 117|156|217|245|273
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d59e4066-43a8-4fe9-9344-f3a30e009601.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 743
Num Peaks: 69
 70 53; 72 62; 77 29; 85 21; 86 15; 
 87 27; 88 21; 89 195; 98 17; 99 34; 
 100 86; 101 82; 102 46; 103 101; 104 22; 
 105 29; 107 10; 109 65; 111 91; 113 125; 
 114 31; 115 29; 116 29; 117 1000; 118 96; 
 119 46; 120 9; 128 21; 129 92; 131 39; 
 133 144; 140 15; 145 17; 153 10; 154 68; 
 155 39; 156 543; 157 115; 158 62; 159 14; 
 160 36; 170 10; 171 31; 172 26; 174 21; 
 197 12; 203 31; 215 15; 217 111; 218 34; 
 230 15; 231 26; 232 21; 245 43; 255 26; 
 272 15; 273 70; 274 29; 289 10; 394 14; 
 400 12; 460 14; 461 12; 478 9; 514 10; 
 529 14; 564 14; 567 15; 571 9; 

Name: M000000_A160004-101-xxx_NA_508322,91_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 508322,91
Synon: RI MDN35 FAME: PRED
Synon: MST: A160004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A160004-101-xxx_
Synon: MST SEL MASS: 205|218|249|117|243
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1f3a190b-7877-499b-b720-641331e8fa21.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 744
Num Peaks: 83
 72 54; 76 22; 82 13; 85 19; 87 9; 
 89 249; 90 25; 100 88; 101 47; 102 66; 
 103 315; 104 28; 115 35; 117 517; 118 35; 
 119 38; 124 9; 129 32; 130 28; 131 60; 
 132 32; 133 196; 134 28; 135 9; 136 9; 
 140 9; 143 16; 145 38; 150 25; 158 22; 
 160 9; 163 38; 172 19; 175 38; 176 16; 
 177 16; 188 28; 189 44; 190 41; 191 35; 
 202 54; 204 88; 205 1000; 206 186; 207 91; 
 208 9; 213 16; 215 9; 217 98; 218 729; 
 219 132; 220 47; 221 47; 227 13; 230 35; 
 243 186; 244 47; 248 22; 249 363; 250 76; 
 251 32; 265 9; 267 13; 274 25; 275 13; 
 291 9; 292 13; 304 38; 317 9; 318 16; 
 319 44; 320 22; 321 16; 332 57; 333 13; 
 349 9; 381 13; 438 54; 439 22; 440 13; 
 453 47; 454 22; 455 16; 

Name: M000032_A160005-101-xxx_NA_494765,41_PRED_MDN35_FAME_Glutamine [-H2O] (3TMS) MP
Synon: MST N: Glutamine [-H2O] (3TMS) MP
Synon: RI: 494765,41
Synon: RI MDN35 FAME: PRED
Synon: MST: A160005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A160005-101-xxx_
Synon: MST SEL MASS: 227|344|301|154|211
Synon: METB: M000032_DL-_correct
Synon: METB N: 2,5-diamino-5-oxopentanoic acid
Synon: METB N: 2-amino-4-carbamoylbutanoic acid
Synon: METB N: 2-Aminoglutaramic acid
Synon: METB N: glutamic acid gamma-amide
Synon: METB N: Glutamin
Synon: METB N: glutamine
Synon: METB N: Glutamine
Synon: METB N: Glutaminsaeure-5-amid
Synon: METB N: Glutaramic acid, 2-amino-
Synon: METB N: Hgln
Synon: METB N: Pentanoic acid, 2,5-diamino-5-oxo-
Synon: METB CAS: 6899-04-3
Synon: METB KEGG: C00064
Synon: METB MAPMAN: glutamine
Synon: METB InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)
Synon: METB InChIKey: ZDXPYRJPNDTMRX-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a9787e5f-2d24-42c6-a2da-ec5c5f74e9a0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H32N2O2Si3
MW: 344,673
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 745
Num Peaks: 76
 72 114; 82 22; 83 33; 84 57; 85 18; 
 86 36; 87 108; 98 29; 99 29; 100 124; 
 101 23; 110 21; 111 9; 112 175; 113 112; 
 114 73; 117 77; 118 14; 119 33; 126 280; 
 127 73; 128 219; 129 54; 130 97; 131 107; 
 132 53; 133 168; 134 32; 139 432; 140 54; 
 141 32; 144 30; 150 21; 153 133; 154 639; 
 155 293; 156 88; 157 67; 170 7; 171 66; 
 172 88; 173 20; 174 40; 182 57; 183 18; 
 184 12; 187 35; 188 12; 189 21; 197 20; 
 202 32; 203 35; 205 21; 211 221; 212 116; 
 213 68; 214 26; 225 12; 227 1000; 228 229; 
 229 92; 230 25; 239 10; 271 16; 272 8; 
 285 32; 286 27; 301 402; 302 119; 303 56; 
 304 18; 329 72; 344 398; 345 131; 346 64; 
 347 21; 

Name: M000959_A160008-101-xxx_NA_509415,53_TRUE_MDN35_FAME_Hypotaurine (3TMS)
Synon: MST N: Hypotaurine (3TMS)
Synon: RI: 509415,53
Synon: RI MDN35 FAME: TRUE
Synon: MST: A160008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A160008-101-xxx_
Synon: MST SEL MASS: 188|100|174|130|310
Synon: METB: M000959_NA_correct
Synon: METB N: 2-aminoethanesulfinic acid
Synon: METB N: 2-Aminoethanesulfinic acid
Synon: METB N: hypotaurine
Synon: METB N: Hypotaurine
Synon: METB CAS: 300-84-5
Synon: METB KEGG: C00519
Synon: METB InChI: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
Synon: METB InChIKey: VVIUBCNYACGLLV-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/07f6129a-a84a-4146-8b88-98ec43c0f00b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H31NO2SSi3
MW: 325,692
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 746
Num Peaks: 227
 70 14; 71 14; 72 43; 76 9; 83 3; 
 84 9; 85 12; 86 135; 87 18; 88 10; 
 89 4; 90 2; 91 6; 92 1; 93 1; 
 94 1; 96 0; 97 1; 98 7; 99 10; 
 100 1000; 101 107; 102 42; 103 14; 104 3; 
 105 5; 106 3; 107 1; 108 2; 109 0; 
 110 1; 111 1; 112 2; 113 12; 114 203; 
 115 39; 116 61; 117 27; 118 6; 119 17; 
 120 4; 121 4; 122 22; 123 3; 124 3; 
 125 1; 126 1; 127 1; 128 2; 129 12; 
 130 217; 131 57; 132 37; 133 119; 134 23; 
 135 24; 136 4; 137 17; 138 5; 139 2; 
 140 1; 141 1; 142 3; 143 2; 144 5; 
 145 4; 146 43; 150 7; 151 4; 152 1; 
 153 1; 154 1; 155 1; 156 8; 157 1; 
 158 9; 159 3; 160 7; 161 3; 162 2; 
 163 2; 164 2; 165 2; 166 1; 167 1; 
 168 0; 169 0; 171 1; 172 113; 173 22; 
 174 224; 175 38; 176 56; 177 10; 178 3; 
 179 1; 180 1; 181 1; 182 0; 183 0; 
 184 0; 185 0; 186 1; 187 13; 188 846; 
 189 159; 190 69; 191 9; 192 2; 193 1; 
 194 8; 195 2; 196 2; 197 1; 198 1; 
 199 1; 200 1; 201 1; 202 0; 203 1; 
 205 1; 206 1; 207 1; 208 2; 209 16; 
 210 4; 211 3; 212 1; 213 0; 214 0; 
 215 0; 216 0; 217 6; 218 0; 219 6; 
 220 4; 221 3; 222 13; 223 2; 224 2; 
 225 1; 226 0; 227 0; 228 0; 229 0; 
 231 0; 232 0; 233 0; 234 1; 235 0; 
 236 2; 237 1; 238 0; 239 0; 241 0; 
 242 0; 243 4; 244 0; 245 0; 246 1; 
 247 0; 248 51; 249 15; 250 8; 251 1; 
 252 1; 253 0; 254 0; 255 0; 256 0; 
 257 4; 260 0; 261 0; 262 1; 263 0; 
 264 0; 265 0; 267 0; 268 0; 269 0; 
 270 0; 271 0; 272 0; 273 0; 274 0; 
 275 0; 276 0; 277 0; 278 0; 279 0; 
 280 0; 281 0; 282 2; 283 1; 284 1; 
 285 0; 286 0; 287 0; 288 0; 289 0; 
 290 0; 292 0; 293 0; 294 0; 295 0; 
 296 0; 297 0; 298 0; 299 0; 301 0; 
 302 0; 304 0; 308 0; 309 1; 310 109; 
 311 29; 312 21; 313 5; 314 1; 315 0; 
 320 0; 324 0; 326 0; 331 0; 398 0; 
 399 0; 400 0; 

Name: M000537_A160011-101-xxx_NA_486353,06_PRED_MDN35_FAME_Hexadecane, n-
Synon: MST N: Hexadecane, n-
Synon: RI: 486353,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A160011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A160011-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|226
Synon: METB: M000537_n-_preferred
Synon: METB N: Cetan
Synon: METB N: cetane
Synon: METB N: CH3-[CH2]14-CH3
Synon: METB N: hexadecane
Synon: METB N: Hexadecane
Synon: METB N: Hexadecane, n-
Synon: METB N: Hexadekan
Synon: METB N: n-cetane
Synon: METB N: n-hexadecane
Synon: METB N: n-Hexadecane
Synon: METB N: Zetan
Synon: METB CAS: 544-76-3
Synon: METB InChI: InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
Synon: METB InChIKey: DCAYPVUWAIABOU-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/92cce1c0-5d9d-473e-b73a-30a31961d26a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H34
MW: 226,442
CAS#: 544-76-3
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 747
Num Peaks: 29
 85 1000; 86 65; 96 25; 97 100; 98 102; 
 99 295; 100 23; 110 10; 111 41; 112 71; 
 113 142; 114 9; 125 14; 126 50; 127 76; 
 128 4; 139 2; 140 33; 141 47; 142 4; 
 154 20; 155 30; 168 13; 169 20; 182 5; 
 183 10; 197 2; 226 24; 227 2; 

Name: M000958_A160012-101-xxx_NA_481641,09_TRUE_MDN35_FAME_Digitoxose (1MEOX) (3TMS) BP
Synon: MST N: Digitoxose (1MEOX) (3TMS) BP
Synon: RI: 481641,09
Synon: RI MDN35 FAME: TRUE
Synon: MST: A160012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A160012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000958_NA_correct
Synon: METB N: 2,6-Dideoxy-D-altrose
Synon: METB N: 2,6-dideoxy-D-ribo-hexose
Synon: METB N: D-Digitoxose
Synon: METB N: digitoxose
Synon: METB N: Digitoxose
Synon: METB InChI: InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m1/s1
Synon: METB InChIKey: JWFRNGYBHLBCMB-NGJCXOISSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c86f9bf6-e7c2-46e1-a06a-37cde4893427.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H39NO4Si3
MW: 393,742
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 748
Num Peaks: 234
 70 9; 71 15; 72 46; 76 26; 77 15; 
 80 2; 81 2; 82 7; 83 6; 84 11; 
 85 25; 86 6; 87 22; 88 7; 89 148; 
 90 13; 91 10; 92 2; 93 1; 94 2; 
 95 2; 96 2; 97 5; 98 24; 99 28; 
 100 34; 101 87; 102 17; 103 38; 104 5; 
 106 1; 107 2; 108 1; 109 1; 110 4; 
 111 5; 112 7; 113 20; 114 8; 115 60; 
 116 37; 117 1000; 118 113; 119 60; 120 5; 
 121 2; 122 1; 123 1; 125 2; 126 115; 
 127 22; 128 14; 129 277; 130 67; 131 172; 
 132 24; 133 154; 134 21; 135 14; 136 2; 
 137 1; 138 1; 139 2; 140 28; 141 10; 
 142 355; 143 71; 144 28; 145 35; 146 7; 
 150 6; 151 3; 152 1; 153 1; 154 67; 
 155 29; 156 21; 157 20; 158 21; 159 9; 
 160 5; 161 3; 162 1; 163 22; 164 4; 
 165 3; 166 5; 167 1; 168 1; 169 1; 
 170 2; 171 1; 173 49; 174 187; 175 29; 
 176 9; 177 3; 178 1; 179 1; 180 1; 
 181 0; 182 15; 183 2; 184 2; 185 1; 
 186 16; 187 19; 188 5; 189 46; 190 10; 
 191 28; 192 5; 193 2; 194 1; 195 0; 
 196 0; 197 0; 198 3; 199 1; 200 21; 
 201 4; 202 2; 203 4; 204 339; 205 70; 
 206 32; 207 5; 208 1; 209 0; 210 0; 
 211 0; 212 0; 213 1; 214 8; 215 5; 
 216 13; 217 43; 218 21; 219 158; 220 33; 
 221 16; 222 2; 223 1; 224 0; 226 0; 
 227 1; 228 3; 229 3; 230 3; 231 68; 
 232 22; 233 8; 234 2; 235 1; 236 0; 
 237 0; 238 0; 239 0; 240 1; 241 0; 
 242 0; 243 0; 244 55; 245 16; 246 7; 
 247 2; 248 3; 249 1; 250 0; 251 0; 
 252 0; 253 0; 254 0; 255 0; 256 5; 
 257 2; 258 1; 259 2; 260 1; 261 0; 
 262 1; 263 0; 264 0; 265 0; 266 0; 
 267 0; 270 0; 271 0; 272 8; 273 2; 
 274 1; 275 1; 276 31; 277 29; 278 10; 
 279 4; 280 1; 281 0; 288 9; 289 2; 
 290 1; 291 0; 292 0; 293 0; 294 0; 
 295 0; 296 0; 302 0; 303 2; 304 1; 
 305 2; 306 1; 307 0; 308 0; 309 0; 
 310 0; 317 1; 318 0; 319 0; 320 0; 
 321 12; 322 4; 323 2; 324 0; 325 0; 
 334 0; 335 0; 336 0; 346 1; 347 0; 
 348 0; 362 1; 363 0; 364 0; 

Name: M000937_A160013-101-xxx_NA_531101,94_TRUE_MDN35_FAME_Alanyl-alanine (2TMS)
Synon: MST N: Alanyl-alanine (2TMS)
Synon: RI: 531101,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A160013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A160013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000937_L-, L-_correct
Synon: METB N: (2S)-2-{[(2S)-2-aminopropanoyl]amino}propanoic acid
Synon: METB N: (S)-2-((S)-2-Amino-propionylamino)-propionic acid
Synon: METB N: Ala-Ala
Synon: METB N: Alanyl-alanine
Synon: METB N: L-Alanyl-L-alanine
Synon: METB CAS: 1948-31-8
Synon: METB KEGG: C00993
Synon: METB InChI: InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
Synon: METB InChIKey: DEFJQIDDEAULHB-IMJSIDKUSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5299bf19-279c-4248-9228-e12f2d9d1c5b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H28N2O3Si2
MW: 304,534
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 749
Num Peaks: 200
 70 21; 72 21; 76 14; 77 12; 78 1; 
 79 2; 80 1; 81 1; 82 2; 83 2; 
 84 9; 85 5; 86 34; 87 7; 88 4; 
 89 4; 90 1; 91 1; 92 0; 93 1; 
 94 0; 95 1; 96 1; 97 9; 98 4; 
 99 4; 100 46; 101 11; 102 13; 103 5; 
 104 1; 105 1; 106 0; 107 0; 108 0; 
 109 0; 110 0; 111 0; 112 1; 113 1; 
 114 14; 115 9; 116 1000; 117 124; 118 107; 
 119 11; 120 3; 121 0; 122 0; 123 0; 
 124 0; 125 1; 126 1; 127 1; 128 19; 
 129 17; 130 13; 131 7; 132 3; 133 10; 
 134 1; 135 2; 136 0; 137 0; 138 0; 
 139 0; 140 1; 141 1; 142 2; 143 5; 
 144 8; 145 2; 146 3; 150 0; 151 0; 
 152 0; 153 0; 154 1; 155 2; 156 9; 
 157 10; 158 3; 159 1; 160 2; 161 0; 
 162 0; 163 0; 169 3; 170 2; 171 7; 
 172 3; 173 1; 174 11; 175 2; 176 1; 
 177 0; 181 1; 182 0; 183 0; 184 0; 
 185 1; 186 0; 187 4; 188 1; 189 0; 
 190 4; 191 2; 192 0; 193 0; 194 0; 
 195 0; 196 0; 197 1; 198 0; 199 5; 
 200 1; 201 0; 202 0; 203 0; 204 0; 
 205 0; 206 0; 207 0; 213 0; 214 0; 
 215 0; 216 0; 217 0; 218 4; 219 0; 
 220 0; 227 0; 228 0; 229 0; 230 0; 
 231 0; 232 0; 233 0; 234 0; 235 0; 
 239 2; 240 0; 242 0; 243 0; 244 0; 
 245 0; 246 2; 247 1; 248 0; 249 0; 
 252 0; 254 0; 255 0; 256 0; 257 0; 
 258 0; 259 0; 260 0; 261 0; 262 0; 
 263 0; 264 0; 265 0; 269 0; 270 0; 
 271 1; 272 1; 273 1; 274 0; 275 0; 
 278 0; 286 0; 287 0; 288 0; 289 9; 
 290 3; 291 1; 292 0; 293 0; 304 0; 
 305 0; 327 0; 342 2; 353 0; 360 0; 
 365 0; 368 0; 383 0; 402 0; 469 0; 
 503 0; 507 0; 523 0; 527 0; 540 0; 
 543 0; 544 0; 552 0; 585 0; 595 0; 

Name: M000960_A160014-101-xxx_NA_526897,81_TRUE_MDN35_FAME_Cyclohexane-1,2-dicarboxylic acid, trans- (2TMS)
Synon: MST N: Cyclohexane-1,2-dicarboxylic acid, trans- (2TMS)
Synon: RI: 526897,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A160014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A160014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000960_NA_correct
Synon: METB N: Cyclohexane-1,2-dicarboxylic acid, trans-
Synon: METB InChI: InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1
Synon: METB InChIKey: QSAWQNUELGIYBC-PHDIDXHHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/22a1acc6-e8ee-42ef-a8eb-e3f97b96f7b9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H28O4Si2
MW: 316,541
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 750
Num Peaks: 234
 70 14; 72 67; 76 60; 77 107; 78 17; 
 79 213; 80 82; 81 1000; 82 172; 83 26; 
 84 13; 85 24; 86 7; 87 12; 88 3; 
 89 16; 90 2; 91 14; 92 8; 93 10; 
 94 4; 95 37; 96 5; 97 24; 98 10; 
 99 18; 100 4; 101 8; 102 4; 103 23; 
 104 3; 105 11; 106 3; 107 17; 108 61; 
 109 352; 110 145; 111 42; 112 21; 113 11; 
 114 2; 115 18; 116 16; 117 88; 118 10; 
 119 14; 120 2; 121 3; 122 1; 123 3; 
 124 1; 125 7; 126 2; 127 4; 128 4; 
 129 58; 130 11; 131 40; 132 11; 133 108; 
 134 15; 135 12; 136 32; 137 8; 138 4; 
 139 43; 140 10; 141 5; 142 7; 143 38; 
 144 5; 145 4; 146 2; 150 23; 151 11; 
 152 2; 153 5; 154 38; 155 76; 156 23; 
 157 10; 158 3; 159 4; 160 1; 161 2; 
 162 6; 163 5; 164 2; 165 3; 166 1; 
 167 9; 168 3; 169 25; 170 8; 171 6; 
 172 4; 173 2; 174 1; 175 15; 176 3; 
 177 4; 178 1; 179 1; 180 1; 181 5; 
 182 17; 183 259; 184 62; 185 19; 186 3; 
 187 1; 188 1; 189 14; 190 46; 191 16; 
 192 5; 193 1; 194 0; 195 1; 196 1; 
 197 15; 198 102; 199 37; 200 9; 201 4; 
 202 1; 203 15; 204 82; 205 17; 206 7; 
 207 1; 208 1; 209 1; 210 1; 211 2; 
 212 1; 213 1; 214 1; 215 5; 216 2; 
 217 54; 218 13; 219 6; 220 1; 221 0; 
 222 0; 223 0; 224 1; 225 1; 226 140; 
 227 71; 228 16; 229 14; 230 6; 231 11; 
 232 3; 233 1; 234 0; 235 0; 236 0; 
 237 0; 238 0; 239 0; 240 0; 241 0; 
 242 0; 243 44; 244 16; 245 7; 246 2; 
 247 1; 248 0; 249 0; 250 0; 251 0; 
 252 0; 253 0; 254 0; 255 0; 256 1; 
 257 93; 258 27; 259 11; 260 2; 261 1; 
 262 1; 263 0; 264 0; 265 1; 266 1; 
 267 1; 268 0; 269 0; 270 0; 271 8; 
 272 49; 273 19; 274 9; 275 3; 276 1; 
 277 0; 278 0; 279 0; 280 0; 283 0; 
 284 0; 285 0; 286 0; 287 0; 288 0; 
 289 0; 290 0; 291 0; 292 0; 293 0; 
 294 0; 295 0; 299 0; 300 1; 301 148; 
 302 39; 303 16; 304 3; 305 1; 306 0; 
 307 0; 308 0; 315 0; 316 7; 317 2; 
 318 1; 319 0; 322 0; 323 0; 

Name: M000000_A160015-101-xxx_NA_514684,81_PRED_MDN35_FAME_D160125
Synon: MST N: D160125
Synon: RI: 514684,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A160015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A160015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c58c16bb-4ba1-4a0a-a798-020313ce57f0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 751
Num Peaks: 63
 70 129; 72 196; 76 95; 77 81; 78 14; 
 79 7; 82 45; 83 81; 84 25; 85 42; 
 87 28; 97 21; 98 11; 100 74; 101 21; 
 102 21; 113 1000; 114 93; 115 45; 117 74; 
 128 726; 129 204; 131 155; 133 419; 134 64; 
 135 21; 141 305; 142 46; 143 35; 150 25; 
 156 105; 157 276; 158 11; 169 11; 171 89; 
 172 25; 173 22; 185 17; 186 59; 187 42; 
 203 32; 205 39; 206 54; 215 25; 221 52; 
 229 7; 230 32; 244 32; 245 35; 257 49; 
 258 14; 259 25; 272 88; 291 172; 292 56; 
 303 35; 318 98; 319 69; 320 46; 347 353; 
 348 113; 349 38; 570 7; 

Name: M001215_A160016-101-xxx_NA_515447,06_PRED_MDN35_FAME_3-Hydroxydodecan-4-one (1MEOX) (1TMS)
Synon: MST N: 3-Hydroxydodecan-4-one (1MEOX) (1TMS)
Synon: RI: 515447,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A160016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A160016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001215_3S_preferred
Synon: METB N: 3-Hydroxydodecan-4-one
Synon: METB InChI: InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-12(14)11(13)4-2/h11,13H,3-10H2,1-2H3/t11-/m0/s1
Synon: METB InChIKey: XWVPMEADCKKVQX-NSHDSACASA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0b362d76-176b-411e-b87f-027e3c7c5408.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H35NO2Si
MW: 301,541
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 752
Num Peaks: 199
 70 131; 71 130; 72 133; 76 51; 77 42; 
 79 43; 80 64; 81 290; 82 237; 83 190; 
 84 87; 85 102; 86 36; 87 75; 88 16; 
 89 608; 90 51; 91 49; 92 5; 93 23; 
 94 38; 95 38; 96 131; 97 104; 98 65; 
 99 86; 100 146; 101 188; 102 43; 103 54; 
 104 4; 105 318; 106 30; 107 18; 108 34; 
 109 9; 110 45; 111 21; 112 57; 113 264; 
 114 48; 115 169; 116 57; 117 47; 118 25; 
 119 6; 121 6; 122 9; 123 8; 125 4; 
 126 40; 127 32; 128 61; 129 93; 130 55; 
 131 1000; 132 122; 133 86; 134 7; 136 9; 
 138 9; 139 5; 140 85; 141 16; 142 42; 
 143 21; 144 22; 145 12; 146 8; 150 2; 
 152 6; 153 2; 154 19; 155 11; 156 124; 
 157 27; 158 21; 159 6; 161 2; 164 2; 
 165 4; 166 2; 168 12; 169 23; 170 284; 
 171 46; 172 195; 173 29; 174 9; 175 82; 
 176 13; 177 2; 178 1; 180 17; 182 9; 
 183 2; 184 8; 185 21; 186 10; 187 3; 
 188 43; 189 7; 190 2; 196 10; 197 1; 
 198 11; 199 5; 200 27; 201 4; 202 3; 
 203 16; 204 4; 210 4; 211 6; 212 79; 
 213 57; 214 51; 215 9; 216 3; 218 1; 
 226 3; 227 2; 228 5; 230 1; 236 1; 
 240 5; 241 6; 242 42; 243 13; 244 24; 
 245 6; 246 1; 254 7; 255 5; 256 2; 
 258 1; 263 4; 264 0; 269 1; 270 155; 
 271 35; 272 318; 273 99; 274 23; 275 3; 
 276 1; 278 3; 280 1; 286 102; 287 20; 
 288 5; 289 3; 290 1; 292 0; 294 2; 
 299 1; 313 2; 315 0; 317 0; 323 0; 
 331 1; 336 1; 340 1; 341 1; 350 1; 
 353 0; 355 0; 370 2; 375 1; 377 0; 
 379 1; 389 0; 400 0; 410 1; 425 1; 
 430 0; 437 3; 452 0; 453 0; 459 2; 
 468 1; 469 0; 472 1; 486 1; 488 1; 
 492 1; 506 1; 518 2; 528 1; 540 2; 
 546 1; 547 1; 562 1; 574 1; 577 1; 
 584 1; 590 1; 595 1; 599 1; 

Name: M000000_A160017-101-xxx_NA_513543,12_PRED_MDN35_FAME_Cysteine_2_xTMS
Synon: MST N: Cysteine_2_xTMS
Synon: RI: 513543,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A160017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A160017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2da498be-ad79-4070-a27a-8a647e77b79f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 753
Num Peaks: 50
 70 111; 72 77; 76 100; 77 52; 86 15; 
 87 15; 88 11; 90 7; 91 52; 100 92; 
 101 15; 102 30; 103 18; 114 18; 115 22; 
 116 476; 117 77; 118 26; 122 103; 123 15; 
 128 44; 129 44; 130 192; 131 52; 132 26; 
 133 48; 135 41; 137 1000; 138 96; 139 85; 
 144 819; 145 96; 146 74; 158 7; 160 690; 
 161 77; 162 26; 164 15; 174 18; 180 653; 
 181 74; 182 59; 188 48; 192 7; 210 30; 
 211 15; 216 63; 217 30; 218 11; 219 7; 

Name: M000000_A160018-101-xxx_NA_510950,41_PRED_MDN35_FAME_Unknown#sst-cgl-037
Synon: MST N: Unknown#sst-cgl-037
Synon: RI: 510950,41
Synon: RI MDN35 FAME: PRED
Synon: MST: A160018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A160018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/60be4a14-9e54-4589-9b3d-0ad01399482d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 754
Num Peaks: 18
 102 95; 110 69; 125 329; 126 65; 152 69; 
 153 1000; 154 156; 166 360; 172 98; 181 84; 
 182 71; 212 289; 213 69; 240 48; 256 226; 
 257 76; 271 639; 272 123; 

Name: M000013_A161001-101-xxx_NA_514323,59_PRED_MDN35_FAME_Asparagine (2TMS)
Synon: MST N: Asparagine (2TMS)
Synon: RI: 514323,59
Synon: RI MDN35 FAME: PRED
Synon: MST: A161001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A161001-101-xxx_
Synon: MST SEL MASS: 159|116|130|261|186
Synon: METB: M000013_DL-_correct
Synon: METB N: 2,4-diamino-4-oxobutanoic acid
Synon: METB N: 2-amino-3-carbamoylpropanoic acid
Synon: METB N: Asparagin
Synon: METB N: asparagina
Synon: METB N: asparagine
Synon: METB N: Asparagine
Synon: METB N: Butanoic acid, 2,4-diamino-4-oxo-
Synon: METB N: Hasp
Synon: METB N: Succinamic acid, 2-amino-
Synon: METB CAS: 2058-58-4
Synon: METB KEGG: C00152
Synon: METB MAPMAN: asparagine
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
Synon: METB InChIKey: DCXYFEDJOCDNAF-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/595a1ed0-76da-47e4-b090-5423bfe479cb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H24N2O3Si2
MW: 276,480
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 757
Num Peaks: 123
 70 214; 72 262; 76 227; 77 170; 78 12; 
 79 25; 80 7; 81 7; 82 7; 83 18; 
 84 62; 85 46; 86 85; 87 52; 88 28; 
 89 33; 90 43; 91 31; 92 7; 93 38; 
 95 3; 96 3; 97 15; 98 29; 99 31; 
 100 305; 101 51; 102 68; 103 54; 104 9; 
 105 7; 108 28; 111 3; 112 12; 113 22; 
 114 79; 115 67; 116 747; 117 97; 118 120; 
 119 17; 120 7; 123 8; 125 25; 126 9; 
 127 16; 128 153; 129 106; 130 342; 131 216; 
 132 105; 133 81; 134 40; 135 10; 137 2; 
 139 3; 140 3; 141 56; 142 32; 143 131; 
 144 69; 145 43; 146 39; 150 9; 151 4; 
 152 3; 153 3; 154 21; 155 12; 156 9; 
 157 26; 158 40; 159 1000; 160 130; 161 67; 
 162 7; 169 11; 170 5; 171 27; 172 13; 
 173 7; 174 19; 175 6; 176 3; 186 55; 
 187 15; 189 8; 190 25; 191 5; 192 4; 
 199 2; 202 33; 203 8; 204 4; 205 9; 
 207 5; 211 7; 212 3; 215 30; 216 13; 
 217 9; 218 3; 220 13; 221 10; 222 2; 
 228 9; 229 2; 230 1; 231 5; 232 5; 
 233 24; 234 5; 235 4; 244 62; 245 17; 
 258 8; 259 3; 260 2; 261 24; 262 6; 
 263 1; 276 16; 277 4; 

Name: M001237_A161002-101-xxx_NA_513587,06_PRED_MDN35_FAME_Benzene-1,2,4-triol (3TMS)
Synon: MST N: Benzene-1,2,4-triol (3TMS)
Synon: RI: 513587,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A161002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A161002-101-xxx_
Synon: MST SEL MASS: 239|342|327|254|179
Synon: METB: M001237__correct
Synon: METB N: 1,2,4-benzenetriol
Synon: METB N: 1,2,4-Benzenetriol
Synon: METB N: 1,2,4-Trihydroxybenzene
Synon: METB N: benzene-1,2,4-triol
Synon: METB N: Benzene-1,2,4-triol
Synon: METB N: Hydroxyhydroquinone
Synon: METB N: Hydroxyquinol
Synon: METB KEGG: C02814
Synon: METB InChI: InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H
Synon: METB InChIKey: GGNQRNBDZQJCCN-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b7ae07e7-8c01-459f-872c-e408e19cf173.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 758
Num Peaks: 211
 70 12; 71 443; 72 40; 76 21; 77 56; 
 78 13; 79 28; 80 3; 81 10; 82 3; 
 83 77; 84 10; 85 87; 86 5; 87 12; 
 88 2; 89 17; 90 5; 91 64; 92 8; 
 93 41; 94 4; 95 19; 96 4; 97 23; 
 98 12; 99 36; 101 6; 102 5; 103 49; 
 104 15; 105 60; 106 10; 107 21; 108 3; 
 109 29; 110 5; 111 13; 112 46; 113 12; 
 114 1; 115 37; 116 6; 117 31; 118 6; 
 119 61; 120 12; 121 23; 122 4; 123 15; 
 124 2; 125 4; 126 1; 127 9; 129 8; 
 131 68; 132 10; 133 202; 134 28; 135 45; 
 136 11; 137 48; 138 8; 139 4; 140 1; 
 141 7; 142 2; 143 21; 144 4; 145 12; 
 150 14; 151 33; 152 10; 153 27; 154 4; 
 155 6; 156 1; 157 23; 158 3; 159 10; 
 160 1; 161 14; 162 3; 163 23; 164 10; 
 165 29; 166 11; 167 13; 168 3; 169 6; 
 171 2; 172 1; 173 4; 174 1; 175 3; 
 177 20; 178 5; 179 102; 180 21; 181 23; 
 182 8; 183 54; 184 11; 185 6; 186 1; 
 189 5; 191 20; 192 5; 193 35; 194 9; 
 195 17; 196 20; 197 12; 198 4; 199 1; 
 201 1; 203 1; 205 3; 206 1; 207 21; 
 208 11; 209 31; 210 8; 211 153; 212 39; 
 213 17; 214 2; 215 1; 219 2; 221 7; 
 222 3; 223 26; 224 11; 225 11; 226 3; 
 227 2; 234 1; 235 4; 236 1; 237 24; 
 239 1000; 240 291; 241 140; 242 26; 243 5; 
 244 1; 245 1; 249 3; 251 17; 252 8; 
 253 17; 254 142; 255 34; 256 18; 257 3; 
 258 1; 259 1; 267 27; 268 9; 269 13; 
 270 6; 271 2; 272 1; 273 1; 281 2; 
 283 2; 284 1; 285 1; 286 1; 287 1; 
 293 1; 294 1; 296 1; 297 4; 298 2; 
 299 1; 309 1; 310 1; 311 13; 312 5; 
 313 3; 314 1; 323 0; 326 1; 327 89; 
 328 28; 329 17; 330 3; 340 1; 342 636; 
 343 347; 344 155; 345 47; 346 12; 347 2; 
 349 1; 361 0; 362 1; 364 1; 366 1; 
 378 1; 379 1; 394 1; 413 0; 441 1; 
 452 0; 472 0; 474 0; 492 0; 512 0; 
 550 0; 

Name: M000961_A161003-101-xxx_NA_496082,56_TRUE_MDN35_FAME_Glutaric acid, 3-hydroxy-3-methyl- (3TMS)
Synon: MST N: Glutaric acid, 3-hydroxy-3-methyl- (3TMS)
Synon: RI: 496082,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A161003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A161003-101-xxx_
Synon: MST SEL MASS: 363|273|247|231|199
Synon: METB: M000961_NA_correct
Synon: METB N: (S)-3-Hydroxy-3-methylglutaric acid
Synon: METB N: (S)-Meglutol
Synon: METB N: [2,5,8,9-Tetraaza-1-phosphabicyclo[3.3.3]undecane-2,8,9-tris(1-methylethyl)]
Synon: METB N: 2,8,9-Triisopropyl-2,5,8,9-tetraaza-1-phosphabicyclo[3,3,3]undecane
Synon: METB N: 3-Hydroxy-3-methylglutarate
Synon: METB N: 3-hydroxy-3-methylglutaric acid
Synon: METB N: 3-Hydroxy-3-methylglutaric acid
Synon: METB N: 3-Hydroxy-3-Methylglutaric acid
Synon: METB N: 3-HYDROXY-3-METHYL-GLUTARIC ACID
Synon: METB N: 3-hydroxy-3-methylpentanedioic acid
Synon: METB N: beta-Hydroxy-beta-methylglutaric acid
Synon: METB N: Dicrotalic acid
Synon: METB N: Glutaric acid, 3-hydroxy-3-methyl-
Synon: METB N: Meglutol
Synon: METB CAS: 503-49-1
Synon: METB KEGG: C03761
Synon: METB InChI: InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
Synon: METB InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3532636a-b671-4d38-bba5-21b1313d30dc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H34O5Si3
MW: 378,684
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 759
Num Peaks: 71
 70 31; 71 64; 72 226; 76 105; 82 77; 
 83 267; 84 41; 85 253; 87 25; 88 25; 
 89 23; 97 20; 99 88; 101 60; 103 41; 
 105 22; 108 56; 109 880; 110 71; 111 31; 
 113 44; 114 25; 115 1000; 116 173; 117 345; 
 118 37; 119 50; 129 76; 131 157; 132 26; 
 133 380; 134 58; 135 47; 143 38; 150 53; 
 151 27; 155 104; 156 44; 157 104; 159 65; 
 163 114; 170 35; 183 282; 184 43; 188 33; 
 189 126; 190 32; 191 60; 198 56; 199 710; 
 200 110; 201 59; 203 226; 204 170; 205 103; 
 216 32; 221 36; 229 29; 231 591; 232 119; 
 233 75; 239 31; 247 842; 248 175; 249 74; 
 273 444; 274 109; 275 48; 363 210; 364 70; 
 365 29; 

Name: M000013_A161004-101-xxx_NA_465949,62_TRUE_MDN35_FAME_Asparagine (4TMS) MP
Synon: MST N: Asparagine (4TMS) MP
Synon: RI: 465949,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A161004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A161004-101-xxx_
Synon: MST SEL MASS: 188|216|305|420|405
Synon: METB: M000013_DL-_correct
Synon: METB N: (2S)-2,4-diamino-4-oxobutanoic acid
Synon: METB N: (2S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-Aminosuccinic acid 4-amide
Synon: METB N: 2,4-diamino-4-oxobutanoic acid
Synon: METB N: 2-amino-3-carbamoylpropanoic acid
Synon: METB N: 2-Aminosuccinamic acid
Synon: METB N: alpha-aminosuccinamic acid
Synon: METB N: Asn
Synon: METB N: Asparagin
Synon: METB N: asparagina
Synon: METB N: asparagine
Synon: METB N: Asparagine
Synon: METB N: ASPARAGINE
Synon: METB N: Butanoic acid, 2,4-diamino-4-oxo-
Synon: METB N: Hasp
Synon: METB N: L-2-aminosuccinamic acid
Synon: METB N: L-Asparagin
Synon: METB N: L-asparagine
Synon: METB N: L-Asparagine
Synon: METB N: L-Asparagine anhydrous
Synon: METB N: L-Aspartic acid 4-amide|(S)-2-Aminosuccinic acid 4-amide
Synon: METB N: L-aspartic acid beta-amide
Synon: METB N: N
Synon: METB N: Succinamic acid, 2-amino-
Synon: METB CAS: 2058-58-4
Synon: METB KEGG: C00152
Synon: METB MAPMAN: asparagine
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
Synon: METB InChIKey: DCXYFEDJOCDNAF-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000013_L-_preferred
Synon: METB N: (2S)-2,4-diamino-4-oxobutanoic acid
Synon: METB N: (2S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-Aminosuccinic acid 4-amide
Synon: METB N: 2,4-diamino-4-oxobutanoic acid
Synon: METB N: 2-amino-3-carbamoylpropanoic acid
Synon: METB N: 2-Aminosuccinamic acid
Synon: METB N: alpha-aminosuccinamic acid
Synon: METB N: Asn
Synon: METB N: Asparagin
Synon: METB N: asparagina
Synon: METB N: asparagine
Synon: METB N: Asparagine
Synon: METB N: ASPARAGINE
Synon: METB N: Butanoic acid, 2,4-diamino-4-oxo-
Synon: METB N: Hasp
Synon: METB N: L-2-aminosuccinamic acid
Synon: METB N: L-Asparagin
Synon: METB N: L-asparagine
Synon: METB N: L-Asparagine
Synon: METB N: L-Asparagine anhydrous
Synon: METB N: L-Aspartic acid 4-amide|(S)-2-Aminosuccinic acid 4-amide
Synon: METB N: L-aspartic acid beta-amide
Synon: METB N: N
Synon: METB N: Succinamic acid, 2-amino-
Synon: METB CAS: 70-47-3
Synon: METB KEGG: C00152
Synon: METB MAPMAN: asparagine
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
Synon: METB InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bf5a0557-4266-4b72-8682-05c6d61973a8.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H40N2O3Si4
MW: 420,843
CAS#: NA
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 760
Num Peaks: 104
 70 50; 72 167; 76 38; 84 30; 85 21; 
 86 24; 98 25; 99 24; 100 372; 101 49; 
 102 30; 103 47; 113 14; 114 81; 115 202; 
 116 130; 117 75; 118 44; 119 13; 125 26; 
 126 29; 128 54; 130 70; 131 146; 132 52; 
 133 136; 134 19; 141 52; 142 319; 143 51; 
 144 29; 150 10; 157 23; 158 23; 163 22; 
 167 11; 169 36; 170 16; 172 141; 173 33; 
 174 74; 175 55; 176 18; 188 1000; 189 220; 
 190 411; 191 140; 192 51; 193 13; 200 109; 
 201 28; 202 84; 203 33; 204 55; 205 21; 
 206 206; 207 44; 208 17; 213 163; 214 237; 
 215 302; 216 767; 217 152; 218 118; 219 27; 
 220 11; 221 29; 231 88; 232 34; 233 12; 
 241 67; 242 37; 246 35; 257 45; 258 15; 
 262 21; 277 22; 278 91; 279 23; 280 10; 
 290 46; 291 13; 301 30; 302 18; 303 56; 
 304 44; 305 184; 306 51; 307 27; 315 37; 
 316 16; 317 11; 321 9; 329 21; 330 53; 
 331 87; 332 46; 405 62; 406 21; 407 17; 
 419 71; 420 161; 421 62; 422 33; 

Name: M000962_A161006-101-xxx_NA_535098,06_TRUE_MDN35_FAME_Acetic acid, 3-hydroxyphenyl- (2TMS)
Synon: MST N: Acetic acid, 3-hydroxyphenyl- (2TMS)
Synon: RI: 535098,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A161006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A161006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000962_NA_correct
Synon: METB N: (3-hydroxyphenyl)acetic acid
Synon: METB N: (m-hydroxyphenyl)acetic acid
Synon: METB N: (R)-(&#8722;)-Mandelic acid
Synon: METB N: (R)-(-)-mandelic acid
Synon: METB N: 3-hydroxybenzeneacetic acid
Synon: METB N: 3-HYDROXYPHENYLACETATE
Synon: METB N: 3-hydroxyphenylacetic acid
Synon: METB N: 3-Hydroxyphenylacetic acid
Synon: METB N: Acetic acid, 3-hydroxyphenyl-
Synon: METB N: DL-mandelic acid
Synon: METB N: m-hydroxyphenylacetic acid
Synon: METB CAS: 621-37-4
Synon: METB KEGG: C05593
Synon: METB InChI: InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
Synon: METB InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2ac59ad4-1327-4222-ae61-0040365952e4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H24O3Si2
MW: 296,510
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 761
Num Peaks: 235
 70 6; 71 8; 72 36; 76 53; 77 70; 
 78 32; 79 21; 80 3; 81 7; 82 18; 
 83 17; 84 4; 85 15; 86 3; 87 9; 
 88 8; 89 179; 90 97; 91 58; 92 6; 
 93 13; 94 2; 95 18; 96 5; 97 5; 
 98 2; 99 13; 100 1; 101 7; 102 13; 
 103 63; 104 28; 105 237; 106 24; 107 27; 
 108 4; 109 15; 110 2; 111 5; 112 1; 
 113 2; 114 1; 115 23; 116 8; 117 85; 
 118 16; 119 39; 120 8; 121 38; 122 6; 
 123 10; 124 2; 125 2; 126 1; 127 1; 
 128 1; 129 4; 130 2; 131 38; 132 8; 
 133 162; 134 29; 135 121; 136 17; 137 24; 
 138 3; 139 2; 140 1; 141 1; 142 1; 
 143 5; 144 1; 145 19; 146 7; 150 45; 
 151 22; 152 3; 153 2; 154 1; 155 1; 
 156 1; 157 2; 158 1; 159 5; 160 3; 
 161 86; 162 19; 163 123; 164 1000; 165 184; 
 166 49; 167 7; 168 1; 169 1; 170 0; 
 171 1; 172 1; 173 1; 174 1; 175 14; 
 176 4; 177 75; 178 16; 179 122; 180 63; 
 181 21; 182 5; 183 2; 184 1; 185 1; 
 186 1; 187 1; 188 1; 189 4; 190 3; 
 191 181; 192 31; 193 40; 194 9; 195 17; 
 196 4; 197 2; 198 1; 199 1; 200 1; 
 201 1; 202 1; 203 2; 204 2; 205 5; 
 206 18; 207 20; 208 15; 209 56; 210 16; 
 211 7; 212 2; 213 1; 214 1; 215 1; 
 216 1; 217 2; 218 1; 219 6; 220 3; 
 221 15; 222 6; 223 10; 224 3; 225 15; 
 226 4; 227 2; 228 1; 229 1; 230 0; 
 231 1; 232 0; 233 2; 234 1; 235 6; 
 236 5; 237 43; 238 13; 239 6; 240 1; 
 241 1; 242 0; 243 0; 244 0; 245 0; 
 246 0; 247 1; 248 1; 249 6; 250 3; 
 251 4; 252 200; 253 61; 254 26; 255 6; 
 256 1; 257 1; 258 0; 259 0; 260 0; 
 261 0; 262 0; 263 0; 264 0; 265 27; 
 266 14; 267 6; 268 2; 269 1; 270 1; 
 271 1; 272 1; 273 1; 274 2; 275 1; 
 276 1; 277 1; 278 1; 279 2; 280 3; 
 281 323; 282 81; 283 34; 284 6; 285 2; 
 286 1; 287 0; 288 0; 289 0; 294 0; 
 295 5; 296 397; 297 101; 298 39; 299 7; 
 300 1; 301 0; 302 0; 303 0; 304 0; 
 305 0; 316 0; 317 0; 318 0; 319 0; 
 333 0; 335 0; 369 0; 443 0; 444 0; 

Name: M000000_A161007-101-xxx_NA_520264,47_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 520264,47
Synon: RI MDN35 FAME: PRED
Synon: MST: A161007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A161007-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/210e28c3-e0de-4292-abbb-f138199c9663.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 762
Num Peaks: 269
 70 77; 71 24; 72 140; 76 28; 77 25; 
 78 31; 79 20; 80 11; 81 90; 82 10; 
 83 63; 84 48; 85 27; 86 38; 87 22; 
 88 22; 89 15; 90 4; 91 10; 92 91; 
 93 20; 94 10; 95 23; 96 9; 97 33; 
 98 13; 99 19; 100 132; 101 46; 102 18; 
 103 1000; 104 99; 105 48; 106 15; 107 12; 
 108 9; 109 22; 110 16; 111 43; 112 8; 
 113 15; 114 6; 115 21; 116 10; 117 31; 
 118 8; 119 25; 120 88; 121 11; 122 6; 
 123 23; 124 14; 125 14; 126 6; 127 5; 
 128 7; 129 5; 130 3; 131 100; 132 20; 
 133 163; 134 23; 135 20; 136 9; 137 12; 
 138 16; 139 8; 140 3; 141 6; 142 6; 
 143 5; 144 8; 145 3; 146 1; 150 11; 
 151 5; 152 16; 153 14; 154 7; 155 8; 
 157 1; 158 91; 159 15; 160 9; 161 1; 
 162 1; 163 1; 164 2; 165 2; 166 17; 
 167 7; 168 7; 169 5; 170 1; 171 1; 
 172 2; 173 1; 174 14; 175 2; 176 1; 
 177 0; 178 2; 179 2; 180 36; 181 49; 
 182 19; 183 6; 184 2; 185 2; 186 0; 
 187 0; 188 1; 189 0; 190 0; 191 6; 
 192 2; 193 7; 194 255; 195 42; 196 21; 
 197 5; 198 2; 199 1; 200 1; 201 0; 
 202 0; 203 0; 204 0; 205 0; 206 0; 
 207 0; 208 5; 209 130; 210 52; 211 12; 
 212 33; 213 5; 214 2; 215 0; 216 0; 
 217 1; 218 0; 219 0; 222 0; 223 0; 
 224 2; 225 1; 226 9; 227 3; 228 1; 
 234 0; 236 0; 237 0; 238 6; 239 2; 
 240 6; 242 0; 244 0; 245 0; 250 0; 
 251 0; 252 2; 253 2; 254 126; 255 39; 
 256 14; 257 2; 258 1; 259 0; 260 0; 
 261 0; 262 0; 263 0; 264 0; 265 0; 
 266 1; 267 1; 268 20; 269 256; 270 61; 
 271 24; 272 4; 273 1; 274 0; 275 0; 
 276 0; 277 0; 282 4; 283 4; 284 365; 
 285 87; 286 37; 287 6; 288 1; 289 0; 
 298 0; 299 3; 300 1; 301 1; 302 0; 
 303 0; 304 0; 314 0; 315 0; 316 0; 
 317 0; 318 0; 330 0; 339 0; 343 0; 
 346 0; 349 0; 354 0; 356 0; 358 0; 
 360 0; 361 0; 364 0; 375 0; 376 0; 
 396 0; 397 0; 408 0; 414 0; 417 0; 
 430 0; 431 0; 435 0; 436 0; 437 0; 
 463 0; 469 0; 471 0; 479 0; 480 0; 
 481 0; 487 0; 491 0; 492 0; 509 0; 
 510 0; 511 0; 512 0; 521 0; 530 0; 
 532 0; 533 0; 535 0; 540 0; 546 0; 
 551 0; 553 0; 557 0; 559 0; 561 0; 
 568 0; 569 0; 573 0; 574 0; 578 0; 
 579 0; 583 0; 585 0; 586 0; 590 0; 
 592 0; 593 0; 596 0; 597 0; 

Name: M000000_A161008-101-xxx_NA_520857,31_PRED_MDN35_FAME_D161248
Synon: MST N: D161248
Synon: RI: 520857,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A161008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A161008-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/270d373d-42e2-4ee3-b563-bf3932ae5710.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 763
Num Peaks: 184
 70 34; 71 31; 72 157; 76 90; 77 93; 
 78 7; 79 36; 80 5; 81 81; 82 10; 
 83 331; 84 50; 85 1000; 86 62; 87 33; 
 88 10; 89 22; 90 5; 91 16; 92 5; 
 93 57; 94 5; 95 33; 96 5; 97 16; 
 98 10; 99 55; 100 16; 101 105; 102 21; 
 103 67; 104 10; 105 21; 106 5; 107 5; 
 108 10; 109 83; 110 9; 111 72; 112 12; 
 113 21; 114 10; 115 214; 116 50; 117 214; 
 118 26; 119 36; 120 5; 121 5; 125 5; 
 126 5; 127 119; 129 45; 130 40; 131 157; 
 132 26; 133 331; 134 47; 135 41; 136 5; 
 137 124; 138 16; 139 5; 140 5; 141 24; 
 142 7; 143 57; 144 12; 145 85; 146 12; 
 150 47; 151 31; 152 5; 153 5; 155 26; 
 157 198; 158 31; 159 31; 160 5; 161 10; 
 162 5; 163 203; 164 36; 165 21; 167 5; 
 169 14; 170 7; 171 141; 172 26; 173 16; 
 174 5; 175 21; 176 5; 177 10; 178 5; 
 181 10; 182 5; 183 47; 184 10; 185 36; 
 186 10; 187 16; 188 5; 189 33; 190 16; 
 191 22; 192 5; 193 5; 194 5; 197 5; 
 198 5; 199 48; 200 10; 201 14; 202 5; 
 203 21; 205 22; 206 5; 207 12; 208 5; 
 209 5; 211 10; 212 5; 215 10; 216 5; 
 217 81; 218 17; 219 21; 220 5; 221 88; 
 222 21; 223 12; 224 5; 226 5; 227 88; 
 228 16; 229 12; 231 55; 232 16; 233 14; 
 234 5; 237 5; 241 9; 245 62; 247 16; 
 248 5; 257 10; 258 5; 259 26; 260 10; 
 261 5; 262 5; 273 135; 274 34; 275 124; 
 276 31; 277 14; 278 5; 288 5; 289 669; 
 290 169; 291 72; 292 16; 293 5; 301 88; 
 302 21; 303 16; 304 5; 305 10; 306 5; 
 307 5; 319 5; 321 5; 347 5; 349 21; 
 350 10; 351 5; 363 48; 364 26; 365 14; 
 366 5; 391 45; 392 19; 393 10; 

Name: M000000_A161009-101-xxx_NA_522583,28_PRED_MDN35_FAME_NA161009
Synon: MST N: NA161009
Synon: RI: 522583,28
Synon: RI MDN35 FAME: PRED
Synon: MST: A161009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A161009-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a43d556f-56b7-448e-9ee5-ebf5c02d6d97.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 764
Num Peaks: 63
 70 96; 71 146; 72 72; 80 32; 81 123; 
 82 31; 83 208; 84 41; 88 26; 89 642; 
 91 92; 94 44; 96 18; 97 41; 99 78; 
 101 242; 103 245; 105 214; 112 24; 113 38; 
 114 42; 115 124; 117 68; 127 4; 128 47; 
 129 220; 130 105; 131 45; 139 2; 140 30; 
 142 38; 154 36; 156 17; 158 709; 159 74; 
 160 67; 171 8; 175 21; 180 20; 188 1000; 
 189 618; 190 125; 191 31; 196 22; 215 36; 
 221 16; 237 9; 258 4; 270 67; 272 17; 
 286 56; 289 4; 314 28; 327 4; 348 3; 
 361 7; 409 4; 415 3; 437 2; 484 5; 
 512 2; 540 4; 564 9; 

Name: M000000_A161010-101-xxx_NA_523081,56_PRED_MDN35_FAME_NA161010
Synon: MST N: NA161010
Synon: RI: 523081,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A161010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A161010-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/547ed904-393e-470e-95b4-4f6f81c1ba5c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 765
Num Peaks: 165
 70 50; 71 3; 72 3; 76 121; 77 263; 
 78 84; 79 99; 80 108; 81 3; 82 14; 
 83 53; 84 182; 85 76; 86 30; 87 9; 
 88 1; 89 1000; 90 105; 91 323; 92 625; 
 93 165; 94 136; 95 38; 96 11; 98 34; 
 99 90; 100 72; 102 19; 104 17; 105 92; 
 106 12; 110 28; 111 8; 112 6; 113 25; 
 114 7; 115 7; 116 15; 117 15; 119 428; 
 120 214; 121 46; 124 17; 125 4; 126 3; 
 127 3; 128 4; 129 21; 130 17; 131 12; 
 132 11; 133 60; 134 71; 135 98; 136 75; 
 137 15; 138 4; 141 4; 142 17; 144 32; 
 145 4; 150 77; 151 16; 152 7; 155 2; 
 156 10; 157 8; 158 3; 159 10; 162 89; 
 163 276; 164 179; 165 27; 167 3; 175 7; 
 177 347; 178 168; 179 146; 180 70; 184 14; 
 186 1; 190 6; 191 202; 192 82; 193 570; 
 194 152; 195 41; 198 7; 201 2; 203 1; 
 207 29; 208 977; 209 257; 210 27; 222 5; 
 223 236; 224 150; 225 40; 226 4; 231 1; 
 232 13; 235 2; 238 7; 239 826; 240 112; 
 241 67; 247 4; 252 1; 254 360; 255 34; 
 258 1; 261 4; 266 1; 268 7; 278 4; 
 279 6; 280 10; 284 9; 286 5; 291 2; 
 292 1; 303 2; 314 1; 316 3; 323 5; 
 334 2; 336 2; 339 6; 340 3; 341 1; 
 343 2; 344 1; 345 9; 348 6; 353 8; 
 359 3; 364 2; 392 3; 400 4; 403 1; 
 406 8; 413 3; 417 1; 425 3; 450 10; 
 451 2; 475 5; 480 2; 513 5; 514 4; 
 516 2; 517 3; 522 5; 525 1; 531 1; 
 534 1; 542 3; 543 7; 546 2; 549 4; 
 577 2; 578 5; 580 3; 590 4; 594 1; 

Name: M000000_A161011-101-xxx_NA_519920,78_PRED_MDN35_FAME_NA161011
Synon: MST N: NA161011
Synon: RI: 519920,78
Synon: RI MDN35 FAME: PRED
Synon: MST: A161011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A161011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ebbeb1e3-a89c-44f3-a540-a80e2fbcc50d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 766
Num Peaks: 246
 70 43; 71 51; 72 140; 76 80; 77 89; 
 78 5; 79 2; 80 0; 81 90; 82 36; 
 83 27; 84 3; 85 80; 86 10; 87 49; 
 88 34; 89 66; 90 7; 91 7; 92 0; 
 95 8; 97 38; 98 9; 99 105; 100 3; 
 101 248; 102 38; 103 610; 104 60; 105 64; 
 106 7; 107 8; 108 0; 109 31; 111 55; 
 112 14; 113 61; 114 12; 115 84; 116 67; 
 117 208; 118 24; 119 49; 120 8; 121 5; 
 122 2; 123 3; 124 1; 125 33; 126 1; 
 127 66; 128 10; 129 601; 130 81; 131 128; 
 132 21; 133 424; 134 53; 135 47; 137 3; 
 139 4; 140 192; 141 121; 142 84; 143 465; 
 144 55; 145 47; 146 12; 150 41; 151 28; 
 152 2; 154 1; 155 140; 156 79; 157 139; 
 158 21; 159 32; 160 4; 161 9; 162 2; 
 163 6; 166 0; 167 1; 168 1; 169 25; 
 170 9; 171 21; 172 1; 173 20; 174 5; 
 175 17; 176 2; 177 112; 178 20; 179 6; 
 180 1; 181 5; 183 30; 184 2; 185 11; 
 187 23; 188 6; 189 56; 190 11; 191 172; 
 192 26; 193 18; 194 4; 195 2; 196 4; 
 199 5; 201 14; 203 19; 204 38; 205 7; 
 206 4; 207 3; 214 1; 215 847; 216 180; 
 217 1000; 218 193; 219 81; 220 11; 221 11; 
 223 4; 226 2; 227 1; 229 72; 230 415; 
 231 215; 232 64; 233 19; 234 6; 235 2; 
 236 1; 241 3; 243 33; 244 5; 245 30; 
 246 9; 255 0; 257 3; 258 4; 259 3; 
 260 9; 261 2; 262 5; 263 1; 264 1; 
 271 5; 273 15; 278 2; 287 0; 288 1; 
 289 1; 291 3; 295 1; 299 1; 300 0; 
 305 1; 306 0; 317 1; 319 1; 323 1; 
 328 1; 329 1; 333 2; 335 1; 339 2; 
 341 3; 345 3; 346 1; 349 1; 353 3; 
 356 1; 359 2; 360 0; 363 0; 364 1; 
 370 1; 372 1; 376 1; 378 0; 379 1; 
 384 0; 385 0; 392 0; 393 1; 399 1; 
 401 1; 402 0; 408 2; 409 1; 410 1; 
 419 0; 423 2; 430 1; 433 1; 436 1; 
 442 0; 443 1; 444 0; 450 2; 453 0; 
 454 1; 462 2; 468 1; 469 1; 478 1; 
 479 0; 480 1; 482 1; 485 1; 486 0; 
 487 1; 488 1; 490 2; 495 2; 500 2; 
 502 0; 503 1; 515 2; 517 1; 526 1; 
 528 1; 530 0; 531 4; 532 1; 537 0; 
 538 1; 547 0; 548 1; 552 0; 554 0; 
 555 1; 557 0; 562 1; 564 1; 567 1; 
 569 3; 577 2; 581 2; 586 1; 590 0; 
 598 2; 

Name: M000000_A161012-101-xxx_NA_522315,03_PRED_MDN35_FAME_NA161012
Synon: MST N: NA161012
Synon: RI: 522315,03
Synon: RI MDN35 FAME: PRED
Synon: MST: A161012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A161012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7abab995-5cb5-42f1-a43c-26530db167c8.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 767
Num Peaks: 288
 70 82; 71 46; 72 100; 76 40; 77 23; 
 78 7; 79 24; 80 165; 81 47; 82 27; 
 83 31; 84 74; 85 52; 86 121; 87 23; 
 88 12; 89 24; 90 4; 91 4; 93 12; 
 94 29; 95 29; 96 37; 97 48; 98 62; 
 99 44; 100 188; 101 36; 102 92; 103 52; 
 104 10; 105 21; 106 17; 107 14; 108 23; 
 109 11; 110 19; 111 17; 112 46; 113 79; 
 114 50; 115 45; 116 50; 117 29; 118 13; 
 119 11; 120 10; 121 13; 122 148; 123 18; 
 124 31; 125 16; 126 27; 127 25; 128 56; 
 129 47; 130 38; 131 63; 132 25; 133 67; 
 135 9; 137 5; 138 13; 139 11; 140 31; 
 141 43; 142 96; 143 38; 144 44; 145 30; 
 146 8; 150 5; 151 7; 152 24; 153 27; 
 154 101; 155 45; 156 235; 157 65; 158 100; 
 159 28; 160 11; 161 3; 162 2; 163 3; 
 164 3; 165 8; 166 27; 167 54; 168 63; 
 169 130; 170 245; 171 62; 172 37; 173 12; 
 174 16; 175 1; 177 3; 178 2; 179 9; 
 180 14; 181 30; 182 61; 183 74; 184 180; 
 185 54; 186 57; 187 13; 188 16; 189 3; 
 190 9; 191 5; 192 3; 193 8; 194 7; 
 195 23; 196 254; 197 74; 198 58; 199 45; 
 200 14; 201 18; 202 7; 203 2; 204 1; 
 205 3; 206 2; 207 6; 208 3; 209 43; 
 210 16; 211 26; 212 1000; 213 219; 214 68; 
 215 10; 216 13; 217 4; 219 3; 220 2; 
 221 1; 222 3; 223 27; 224 22; 225 41; 
 226 46; 227 30; 228 23; 229 35; 230 14; 
 231 7; 232 1; 234 1; 235 1; 236 1; 
 237 24; 238 14; 239 138; 240 50; 241 397; 
 242 108; 243 43; 244 9; 245 3; 246 5; 
 247 3; 248 2; 249 3; 250 4; 251 5; 
 252 5; 253 17; 254 20; 255 124; 256 41; 
 257 962; 258 301; 259 121; 260 27; 261 5; 
 262 2; 263 1; 264 1; 265 12; 267 28; 
 268 14; 269 24; 270 18; 271 30; 272 31; 
 273 9; 274 7; 275 3; 276 2; 277 2; 
 278 1; 279 4; 280 9; 281 32; 282 16; 
 283 44; 284 17; 285 54; 286 19; 287 8; 
 288 3; 289 2; 290 2; 291 2; 292 2; 
 293 2; 294 2; 295 5; 296 6; 297 221; 
 298 119; 299 40; 300 6; 302 1; 303 3; 
 304 4; 305 5; 306 5; 307 5; 308 5; 
 309 4; 310 3; 311 10; 312 6; 313 586; 
 314 235; 315 103; 316 26; 317 6; 318 2; 
 319 1; 320 2; 321 1; 322 1; 323 2; 
 324 1; 325 8; 326 18; 327 399; 328 125; 
 329 50; 330 12; 331 4; 332 1; 333 1; 
 334 1; 335 2; 336 1; 337 1; 338 1; 
 339 6; 340 5; 345 2; 347 1; 348 2; 
 349 1; 350 2; 351 2; 352 1; 353 9; 
 354 5; 355 200; 356 65; 357 26; 358 7; 
 360 1; 361 0; 362 1; 364 1; 366 1; 
 367 4; 368 7; 369 11; 370 85; 371 31; 
 372 12; 373 2; 374 0; 378 0; 396 0; 
 502 0; 570 0; 583 0; 

Name: M000028_A162001-101-xxx_NA_492548,84_PRED_MDN35_FAME_Ornithine (3TMS) (Derivate not found)
Synon: MST N: Ornithine (3TMS) (Derivate not found)
Synon: RI: 492548,84
Synon: RI MDN35 FAME: PRED
Synon: MST: A162001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A162001-101-xxx_
Synon: MST SEL MASS: 142|348|243|216|204
Synon: METB: M000028_L-_preferred
Synon: METB N: (2S)-2,5-diaminopentanoic acid
Synon: METB N: (S)-2,5-Diaminopentanoate
Synon: METB N: (S)-2,5-Diaminopentanoic acid
Synon: METB N: (S)-2,5-diaminovaleric acid
Synon: METB N: (S)-ornithine
Synon: METB N: L-ornithine
Synon: METB N: Ornithine
Synon: METB N: Ornithine, L-
Synon: METB N: Pentanoic acid, 2,5-diamino-, L-
Synon: METB N: Valeric acid, 2,5-diamino-, L-
Synon: METB CAS: 70-26-8
Synon: METB KEGG: C00077
Synon: METB MAPMAN: Ornithine
Synon: METB InChI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
Synon: METB InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7b56de9b-7146-43fa-aac5-c2e4efe363e7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H36N2O2Si3
MW: 348,705
CAS#: 24595-70-8
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 768
Num Peaks: 114
 70 739; 71 47; 76 19; 77 10; 80 5; 
 81 5; 82 6; 83 13; 84 18; 85 13; 
 86 25; 87 106; 88 28; 89 38; 90 8; 
 91 2; 96 7; 97 20; 98 26; 99 9; 
 100 134; 101 31; 102 181; 103 41; 104 16; 
 105 4; 108 4; 110 6; 112 8; 113 8; 
 114 28; 115 129; 116 33; 117 60; 118 9; 
 119 6; 124 2; 126 11; 127 4; 128 103; 
 129 54; 130 44; 131 34; 132 34; 133 43; 
 134 8; 135 4; 140 12; 142 1000; 143 160; 
 144 131; 145 15; 146 25; 150 3; 152 3; 
 153 25; 154 15; 155 22; 156 9; 157 12; 
 158 8; 159 10; 160 5; 162 93; 163 15; 
 164 7; 167 1; 168 3; 169 18; 170 9; 
 171 17; 172 12; 173 4; 174 7; 175 1; 
 176 2; 186 5; 187 5; 188 19; 189 7; 
 190 4; 191 6; 200 10; 201 2; 202 2; 
 203 2; 204 70; 205 12; 206 5; 214 7; 
 215 6; 216 56; 217 27; 218 39; 219 15; 
 220 5; 227 4; 229 2; 230 2; 231 14; 
 232 12; 233 4; 241 6; 243 49; 244 43; 
 245 10; 246 3; 258 13; 259 20; 260 4; 
 331 3; 348 62; 349 19; 350 9; 

Name: M000000_A162002-101-xxx_NA_519712,78_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 519712,78
Synon: RI MDN35 FAME: PRED
Synon: MST: A162002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A162002-101-xxx_
Synon: MST SEL MASS: 160|116|232|276|347
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/06570630-1963-4c1e-a70b-8f79f394a809.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 769
Num Peaks: 32
 72 144; 76 144; 84 460; 86 108; 100 360; 
 102 360; 112 360; 113 72; 116 1000; 117 460; 
 118 72; 128 72; 129 108; 131 216; 133 144; 
 142 324; 144 72; 156 108; 157 108; 158 216; 
 159 216; 160 1000; 161 144; 174 288; 186 72; 
 204 180; 207 72; 216 144; 217 108; 232 288; 
 276 216; 347 72; 

Name: M000963_A162003-101-xxx_NA_528731,5_TRUE_MDN35_FAME_Muconic acid, trans,trans- (2TMS)
Synon: MST N: Muconic acid, trans,trans- (2TMS)
Synon: RI: 528731,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A162003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A162003-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000963_NA_correct
Synon: METB N: (2E,4E)-2,4-hexadienedioic acid
Synon: METB N: (2E,4E)-hexa-2,4-dienedioic acid
Synon: METB N: (E,E)-2,4-hexadienedioic acid
Synon: METB N: (E,E)-muconic acid
Synon: METB N: Muconic acid, trans,trans-
Synon: METB N: trans,trans-1,3-butadiene-1,4-dicarboxylic acid
Synon: METB N: trans,trans-2,4-hexadienedioic acid
Synon: METB N: trans,trans-buta-1,3-diene-1,4-dicarboxylic acid
Synon: METB N: trans,trans-muconic acid
Synon: METB KEGG: C02480
Synon: METB InChI: InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+
Synon: METB InChIKey: TXXHDPDFNKHHGW-ZPUQHVIOSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/73a56d11-0cbf-427d-b818-0661b80d8d02.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H22O4Si2
MW: 286,472
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 770
Num Peaks: 234
 72 46; 76 85; 77 75; 78 42; 79 507; 
 80 170; 81 27; 82 6; 83 61; 84 15; 
 85 50; 86 6; 87 12; 88 3; 89 20; 
 90 3; 91 34; 92 7; 93 19; 94 22; 
 95 93; 96 14; 97 26; 98 9; 99 53; 
 100 9; 101 8; 103 17; 104 3; 105 16; 
 106 10; 107 323; 108 50; 109 132; 110 77; 
 111 138; 112 18; 113 17; 114 3; 115 20; 
 116 7; 117 34; 118 7; 119 24; 120 4; 
 121 10; 122 21; 123 22; 124 71; 125 29; 
 126 11; 127 3; 128 117; 129 20; 130 2; 
 131 31; 132 9; 133 159; 134 23; 135 20; 
 136 4; 137 155; 138 32; 139 18; 140 10; 
 141 4; 142 2; 143 9; 144 2; 145 3; 
 146 3; 150 33; 151 22; 152 196; 153 310; 
 154 62; 155 26; 156 5; 157 12; 158 3; 
 159 6; 160 1; 161 3; 162 1; 163 1; 
 164 1; 165 1; 166 2; 167 29; 168 80; 
 169 394; 170 59; 171 24; 172 3; 173 17; 
 174 3; 175 2; 176 1; 177 2; 178 1; 
 179 2; 180 1; 181 59; 182 13; 183 12; 
 184 3; 185 4; 186 1; 187 1; 188 1; 
 189 1; 190 1; 191 5; 192 2; 193 3; 
 194 2; 195 6; 196 143; 197 51; 198 13; 
 199 11; 200 4; 201 4; 202 2; 203 2; 
 204 1; 205 1; 206 1; 207 1; 208 1; 
 209 8; 210 3; 211 5; 212 2; 213 4; 
 214 3; 215 45; 216 11; 217 6; 218 2; 
 219 1; 220 1; 221 1; 222 1; 223 1; 
 224 2; 225 4; 226 3; 227 146; 228 35; 
 229 19; 230 6; 231 2; 232 1; 233 1; 
 234 1; 235 1; 236 1; 237 1; 238 1; 
 239 1; 240 1; 241 9; 242 4; 243 49; 
 244 17; 245 8; 246 2; 247 1; 248 1; 
 249 1; 250 0; 251 0; 252 0; 253 1; 
 254 1; 255 1; 256 2; 257 2; 258 2; 
 259 1; 260 1; 261 1; 262 1; 263 0; 
 264 0; 265 0; 267 1; 268 1; 269 2; 
 270 18; 271 1000; 272 264; 273 120; 274 20; 
 275 4; 276 1; 277 0; 278 0; 279 0; 
 285 1; 286 17; 287 4; 288 2; 289 0; 
 290 0; 291 0; 292 0; 293 0; 303 0; 
 304 0; 305 0; 306 0; 307 0; 308 0; 
 318 0; 319 0; 320 0; 321 0; 323 0; 
 334 0; 335 0; 336 0; 350 0; 351 0; 
 352 0; 354 0; 365 0; 368 0; 369 0; 
 384 0; 425 0; 433 0; 466 0; 

Name: M000618_A162004-101-xxx_NA_526243,44_PRED_MDN35_FAME_Histamine (2TMS)
Synon: MST N: Histamine (2TMS)
Synon: RI: 526243,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A162004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A162004-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000618_NA_correct
Synon: METB N: (R)-(&#8722;)-3-Hydroxyquinuclidine hydrochloride
Synon: METB N: 2-(4-Imidazolyl)ethylamine
Synon: METB N: Histamine
Synon: METB N: Histamine base
Synon: METB N: Imidazole-4-ethanamine, 1H-
Synon: METB CAS: 51-45-6
Synon: METB KEGG: C00388
Synon: METB InChI: InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
Synon: METB InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
Synon: METB CLASS: Amine (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3d45185f-870d-43be-b445-3dcd42367097.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H25N3Si2
MW: 255,508
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 771
Num Peaks: 368
 70 39; 71 15; 72 54; 76 4; 77 9; 
 78 1; 79 5; 80 4; 81 27; 82 21; 
 83 22; 84 68; 85 25; 86 43; 87 9; 
 88 5; 89 1; 90 0; 91 0; 92 1; 
 93 2; 94 2; 95 4; 96 11; 97 8; 
 98 28; 99 9; 100 16; 101 4; 102 158; 
 103 15; 104 6; 105 0; 106 0; 107 1; 
 108 1; 109 4; 110 12; 111 15; 112 21; 
 113 16; 114 4; 115 2; 116 2; 117 0; 
 118 0; 120 0; 121 2; 122 1; 123 4; 
 124 4; 125 7; 126 13; 127 5; 128 2; 
 129 0; 130 4; 131 1; 132 0; 133 0; 
 134 0; 135 2; 136 3; 137 3; 138 5; 
 139 10; 140 12; 141 3; 142 1; 143 0; 
 144 0; 146 0; 150 4; 151 3; 152 13; 
 153 16; 154 1000; 155 143; 156 43; 157 4; 
 158 1; 159 0; 160 0; 161 0; 164 0; 
 165 1; 166 12; 167 7; 168 27; 169 4; 
 170 2; 171 1; 172 0; 173 0; 174 0; 
 176 0; 177 0; 178 0; 179 0; 180 1; 
 181 1; 182 3; 183 1; 184 2; 185 1; 
 186 0; 188 0; 190 0; 191 0; 192 0; 
 193 0; 195 0; 196 0; 197 0; 198 0; 
 199 0; 200 0; 202 0; 204 0; 205 0; 
 206 0; 207 0; 208 0; 211 3; 212 1; 
 213 0; 214 0; 215 0; 217 0; 218 0; 
 219 0; 220 0; 223 0; 224 0; 225 1; 
 226 6; 227 1; 228 0; 230 0; 232 0; 
 233 0; 236 0; 237 0; 238 4; 239 1; 
 240 46; 241 10; 242 5; 243 1; 244 0; 
 245 0; 246 0; 248 0; 249 0; 250 0; 
 252 0; 253 0; 254 2; 255 2; 256 0; 
 257 0; 258 0; 260 0; 261 0; 265 0; 
 266 0; 268 0; 270 0; 271 0; 272 0; 
 274 0; 275 0; 278 0; 280 0; 285 0; 
 286 0; 287 0; 288 0; 290 0; 291 0; 
 293 0; 295 0; 297 0; 298 0; 299 0; 
 301 0; 302 0; 303 0; 307 0; 308 0; 
 309 0; 310 0; 313 0; 314 0; 315 0; 
 317 0; 318 0; 320 0; 324 0; 325 0; 
 326 0; 328 0; 329 0; 330 0; 332 0; 
 333 0; 334 0; 335 0; 336 0; 337 0; 
 338 0; 340 0; 342 0; 343 0; 344 0; 
 345 0; 347 0; 349 0; 353 0; 354 0; 
 359 0; 362 0; 363 0; 364 0; 365 0; 
 366 0; 368 0; 369 0; 370 0; 371 0; 
 373 0; 374 0; 376 0; 378 0; 382 0; 
 383 0; 384 0; 386 0; 388 0; 389 0; 
 391 0; 393 0; 397 0; 398 0; 400 0; 
 401 0; 402 0; 405 0; 406 0; 408 0; 
 410 0; 411 0; 412 0; 413 0; 414 0; 
 416 0; 417 0; 418 0; 419 0; 420 0; 
 423 0; 425 0; 430 0; 432 0; 433 0; 
 434 0; 436 0; 439 0; 440 0; 441 0; 
 443 0; 444 0; 445 0; 447 0; 448 0; 
 449 0; 451 0; 456 0; 457 0; 461 0; 
 462 0; 463 0; 464 0; 468 0; 469 0; 
 470 0; 473 0; 474 0; 475 0; 476 0; 
 478 0; 479 0; 480 0; 481 0; 483 0; 
 484 0; 485 0; 486 0; 487 0; 490 0; 
 491 0; 492 0; 493 0; 494 0; 495 0; 
 496 0; 497 0; 498 0; 499 0; 500 0; 
 501 0; 502 0; 503 0; 505 0; 506 0; 
 507 0; 508 0; 510 0; 511 0; 514 0; 
 516 0; 517 0; 519 0; 520 0; 521 0; 
 522 0; 523 0; 531 0; 533 0; 534 0; 
 535 0; 537 0; 538 0; 540 0; 542 0; 
 543 0; 544 0; 547 0; 549 0; 551 0; 
 555 0; 556 0; 558 0; 559 0; 561 0; 
 563 0; 565 0; 567 0; 568 0; 569 0; 
 570 0; 573 0; 578 0; 581 0; 582 0; 
 583 0; 586 0; 587 0; 588 0; 589 0; 
 590 0; 591 0; 593 0; 595 0; 597 0; 
 598 0; 599 0; 600 0; 

Name: M000964_A162005-101-xxx_NA_602520,5_TRUE_MDN35_FAME_15-Crown-5 ether
Synon: MST N: 15-Crown-5 ether
Synon: RI: 602520,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A162005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A162005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000964_no_correct
Synon: METB N: 1,4,7,10,13-pentaoxacyclopentadecane
Synon: METB N: 15-crown-5
Synon: METB N: 15-crown-5 ether
Synon: METB N: 15-Crown-5 ether
Synon: METB N: B000008
Synon: METB InChI: InChI=1S/C10H20O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1/h1-10H2
Synon: METB InChIKey: VFTFKUDGYRBSAL-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/10caf7bc-91ec-44df-a9eb-501ea2c83e15.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H20O5
MW: 220,263
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 772
Num Peaks: 66
 70 131; 71 215; 72 274; 76 8; 77 6; 
 79 0; 80 0; 81 2; 82 1; 83 14; 
 84 6; 85 16; 86 126; 87 615; 88 464; 
 89 1000; 90 51; 91 12; 92 1; 95 1; 
 96 0; 97 4; 98 3; 99 18; 100 13; 
 101 137; 102 41; 103 30; 104 8; 105 19; 
 106 1; 107 1; 108 0; 109 1; 110 0; 
 111 0; 112 1; 113 4; 114 8; 115 19; 
 116 7; 117 60; 118 14; 119 7; 127 0; 
 129 3; 130 1; 131 37; 132 4; 133 203; 
 134 14; 135 2; 136 0; 143 1; 144 0; 
 145 3; 157 1; 159 0; 161 1; 171 0; 
 176 0; 177 5; 183 2; 218 0; 247 0; 
 408 0; 

Name: M000677_A162006-101-xxx_NA_534028_TRUE_MDN35_FAME_Cytosine (3TMS)
Synon: MST N: Cytosine (3TMS)
Synon: RI: 534028
Synon: RI MDN35 FAME: TRUE
Synon: MST: A162006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A162006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000677_NA_correct
Synon: METB N: 4-amino-2-hydroxypyrimidine
Synon: METB N: 4-Amino-2-hydroxypyrimidine
Synon: METB N: Cytosine
Synon: METB CAS: 71-30-7
Synon: METB KEGG: C00380
Synon: METB InChI: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
Synon: METB InChIKey: OPTASPLRGRRNAP-UHFFFAOYSA-N
Synon: METB CLASS: Pyrimidine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/629801c6-1bc4-4d3f-b930-cedd0e745183.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H29N3OSi3
MW: 327,646
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 773
Num Peaks: 282
 70 277; 71 89; 72 508; 76 14; 77 10; 
 78 7; 79 3; 80 4; 81 5; 82 39; 
 83 40; 84 133; 85 108; 86 196; 87 66; 
 88 17; 89 8; 90 3; 91 7; 92 2; 
 93 11; 94 13; 95 59; 96 26; 97 65; 
 98 115; 99 86; 100 956; 101 119; 102 59; 
 103 53; 104 11; 105 20; 106 4; 107 4; 
 108 3; 109 14; 110 23; 111 23; 112 60; 
 113 132; 114 72; 115 85; 116 67; 117 62; 
 118 14; 119 10; 120 21; 121 4; 122 3; 
 123 65; 124 40; 125 41; 126 35; 127 39; 
 128 28; 129 34; 130 325; 131 276; 132 94; 
 133 49; 134 10; 135 4; 136 6; 137 7; 
 138 22; 139 24; 140 39; 141 37; 142 31; 
 143 29; 144 16; 145 8; 146 27; 150 70; 
 151 12; 152 8; 153 11; 154 107; 155 41; 
 156 297; 157 133; 158 60; 159 16; 160 5; 
 161 2; 162 1; 163 1; 164 10; 165 5; 
 166 8; 167 35; 168 23; 169 18; 170 693; 
 171 178; 172 100; 173 29; 174 12; 175 4; 
 176 2; 177 1; 178 1; 179 2; 180 8; 
 181 43; 182 49; 183 53; 184 47; 185 16; 
 186 17; 187 10; 188 23; 189 12; 190 4; 
 191 1; 192 0; 193 1; 194 9; 195 10; 
 196 10; 197 860; 198 189; 199 82; 200 12; 
 202 4; 203 3; 204 8; 205 2; 206 1; 
 207 1; 208 8; 209 4; 210 6; 211 58; 
 212 25; 213 60; 214 15; 215 9; 216 3; 
 217 1; 218 1; 219 1; 220 1; 222 5; 
 223 3; 224 222; 225 48; 226 22; 227 11; 
 228 23; 229 8; 230 4; 231 2; 232 1; 
 233 1; 234 0; 236 2; 237 3; 238 171; 
 239 43; 240 61; 241 14; 242 6; 243 3; 
 244 2; 245 8; 246 3; 247 2; 248 1; 
 249 1; 250 1; 251 1; 252 13; 253 7; 
 254 92; 255 28; 256 13; 257 4; 258 2; 
 259 2; 260 1; 261 2; 262 1; 263 1; 
 264 0; 265 1; 266 1; 267 1; 268 4; 
 269 6; 270 4; 271 3; 272 2; 273 2; 
 274 2; 275 1; 276 1; 277 1; 278 1; 
 279 1; 280 1; 281 1; 282 7; 283 5; 
 284 4; 285 3; 286 3; 287 2; 288 1; 
 289 1; 290 1; 291 1; 292 1; 293 0; 
 294 1; 295 1; 296 11; 297 5; 298 4; 
 299 2; 300 1; 301 1; 302 1; 303 1; 
 304 1; 305 0; 307 0; 308 1; 309 2; 
 310 63; 311 40; 312 859; 313 274; 314 133; 
 315 29; 316 8; 317 3; 318 2; 319 2; 
 320 1; 321 1; 322 1; 323 1; 324 8; 
 325 43; 326 1000; 327 624; 328 252; 329 82; 
 330 19; 331 5; 332 2; 333 1; 334 1; 
 335 1; 336 1; 337 0; 348 1; 349 1; 
 350 1; 351 1; 352 0; 366 1; 367 0; 
 368 0; 369 0; 382 1; 383 0; 384 0; 
 385 0; 386 0; 387 0; 401 0; 402 0; 
 403 0; 424 0; 426 0; 427 0; 482 0; 
 485 0; 581 0; 

Name: M000000_A162007-101-xxx_NA_529514,81_PRED_MDN35_FAME_D162929
Synon: MST N: D162929
Synon: RI: 529514,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A162007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A162007-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/75852ec8-e263-420a-b090-e7f7c6129251.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 774
Num Peaks: 183
 70 56; 71 50; 72 251; 76 176; 77 154; 
 78 13; 79 66; 80 9; 81 370; 82 38; 
 83 364; 84 56; 85 1000; 86 75; 87 56; 
 88 19; 89 41; 90 9; 91 28; 92 9; 
 93 31; 94 9; 95 56; 96 9; 97 28; 
 98 19; 99 113; 100 22; 101 75; 102 28; 
 103 116; 104 19; 105 38; 106 9; 107 9; 
 108 19; 109 198; 110 19; 111 103; 112 9; 
 113 53; 114 9; 115 690; 116 110; 117 693; 
 118 75; 119 88; 120 9; 121 9; 125 19; 
 126 9; 127 226; 128 28; 129 94; 130 19; 
 131 314; 132 56; 133 637; 134 88; 135 75; 
 136 9; 137 188; 138 19; 139 9; 141 28; 
 142 9; 143 235; 144 88; 145 47; 146 19; 
 150 85; 151 47; 152 9; 155 245; 156 47; 
 157 323; 158 47; 159 47; 160 9; 161 19; 
 162 9; 163 103; 164 19; 165 9; 167 9; 
 169 19; 170 9; 171 527; 172 85; 173 47; 
 174 9; 175 19; 176 9; 177 19; 181 9; 
 183 110; 184 19; 185 75; 186 9; 187 19; 
 188 9; 189 75; 190 31; 191 85; 192 19; 
 193 9; 197 9; 198 16; 199 448; 200 78; 
 201 41; 202 9; 203 28; 204 47; 205 38; 
 206 9; 207 28; 208 9; 211 28; 212 9; 
 215 19; 216 9; 217 232; 218 53; 219 28; 
 220 9; 221 122; 222 28; 223 19; 226 19; 
 227 160; 228 28; 229 25; 230 9; 231 135; 
 232 38; 233 28; 234 9; 243 9; 244 9; 
 245 223; 246 66; 247 28; 248 9; 257 19; 
 258 9; 259 113; 260 38; 261 19; 262 9; 
 273 191; 274 47; 275 163; 276 38; 277 19; 
 287 9; 288 9; 289 994; 290 248; 291 107; 
 292 19; 293 9; 301 160; 302 38; 303 28; 
 304 9; 305 66; 306 19; 307 19; 308 9; 
 333 9; 334 9; 347 9; 349 122; 350 38; 
 351 19; 363 78; 364 38; 365 19; 366 9; 
 391 94; 392 38; 393 19; 

Name: M000000_A162008-101-xxx_NA_528796,5_PRED_MDN35_FAME_NA162008 (classified unknown)
Synon: MST N: NA162008 (classified unknown)
Synon: RI: 528796,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A162008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A162008-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9470b2dd-9d98-4d3b-9d2b-6958e7eafce5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 775
Num Peaks: 107
 70 19; 71 21; 72 137; 76 25; 77 64; 
 78 8; 81 70; 83 151; 84 25; 85 26; 
 87 52; 89 441; 90 16; 94 10; 97 5; 
 98 14; 99 53; 100 56; 101 139; 102 53; 
 103 367; 104 3; 105 10; 107 15; 111 41; 
 113 71; 114 54; 115 84; 116 114; 117 1000; 
 118 77; 119 69; 125 4; 128 19; 129 224; 
 130 41; 133 400; 134 53; 135 38; 141 26; 
 142 14; 143 70; 144 1; 145 50; 146 13; 
 150 28; 155 53; 157 40; 159 49; 161 10; 
 163 35; 169 4; 171 24; 172 8; 173 9; 
 175 4; 177 18; 183 103; 184 13; 188 18; 
 189 0; 191 117; 192 7; 193 6; 200 2; 
 203 188; 204 55; 205 45; 207 5; 217 662; 
 218 258; 219 78; 220 22; 229 17; 231 77; 
 232 22; 233 19; 234 4; 240 0; 245 69; 
 260 141; 261 20; 262 8; 273 119; 274 17; 
 275 41; 277 1; 279 3; 280 4; 288 1; 
 292 1; 307 5; 311 1; 346 3; 354 2; 
 363 8; 378 21; 379 2; 389 2; 405 1; 
 419 1; 427 0; 429 2; 435 1; 444 2; 
 461 0; 474 5; 

Name: M000000_A162009-101-xxx_NA_520870,81_PRED_MDN35_FAME_Unknown#sst-cgl-039
Synon: MST N: Unknown#sst-cgl-039
Synon: RI: 520870,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A162009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A162009-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c6ec8171-5668-440c-88c3-3a943551e4b4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 776
Num Peaks: 20
 70 126; 98 86; 132 62; 133 165; 140 612; 
 142 291; 170 313; 172 75; 214 455; 215 64; 
 216 62; 221 114; 230 213; 242 92; 244 48; 
 304 227; 305 40; 332 1000; 333 275; 334 124; 

Name: M000036_A163001-101-xxx_NA_509813,31_PRED_MDN35_FAME_Glutamic acid (3TMS)
Synon: MST N: Glutamic acid (3TMS)
Synon: RI: 509813,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A163001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A163001-101-xxx_
Synon: MST SEL MASS: 246|363|128|348|156
Synon: METB: M000036_L-_preferred
Synon: METB N: (2S)-2-aminopentanedioic acid
Synon: METB N: (S)-2-Aminoglutaric acid|(S)-2-Aminopentanedioic acid
Synon: METB N: (S)-2-aminopentanedioic acid
Synon: METB N: (S)-2-Aminopentanedioic acid
Synon: METB N: (S)-glutamic acid
Synon: METB N: acide glutamique
Synon: METB N: acido glutamico
Synon: METB N: acidum glutamicum
Synon: METB N: E
Synon: METB N: Glu
Synon: METB N: Glutamic acid
Synon: METB N: GLUTAMIC ACID
Synon: METB N: Glutaric acid, 2-amino-
Synon: METB N: L-glutamic acid
Synon: METB N: L-Glutamic acid
Synon: METB N: L-Glutaminic acid
Synon: METB N: L-Glutaminsaeure
Synon: METB N: Pentanedioic acid, 2-amino-
Synon: METB CAS: 56-86-0
Synon: METB KEGG: C00025
Synon: METB MAPMAN: glutamate
Synon: METB InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
Synon: METB InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bff839ec-834b-4a65-bcaa-8c92353f36f7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H33NO4Si3
MW: 363,673
CAS#: 15985-07-6
Comment: consensus spectrum of 27 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 779
Num Peaks: 87
 70 17; 71 13; 72 72; 76 43; 77 43; 
 82 11; 83 15; 84 361; 85 39; 86 25; 
 87 14; 88 9; 89 10; 98 20; 99 16; 
 100 166; 101 34; 102 18; 103 29; 112 23; 
 113 24; 114 41; 115 38; 116 18; 117 31; 
 118 7; 119 11; 126 5; 128 585; 129 115; 
 130 49; 131 53; 132 36; 133 113; 134 18; 
 135 12; 140 58; 141 8; 142 8; 143 7; 
 144 7; 145 6; 150 13; 151 7; 154 5; 
 156 286; 157 49; 158 63; 159 13; 160 6; 
 163 5; 172 8; 174 20; 188 5; 189 6; 
 202 15; 203 10; 204 45; 205 9; 206 5; 
 214 14; 215 5; 216 8; 218 52; 219 13; 
 220 5; 221 17; 222 4; 230 151; 231 32; 
 232 17; 245 14; 246 1000; 247 223; 248 97; 
 249 14; 258 26; 259 6; 274 12; 275 3; 
 320 10; 348 49; 349 15; 350 7; 363 23; 
 364 7; 365 3; 

Name: M000115_A163002-101-xxx_NA_539191,25_TRUE_MDN35_FAME_Anthranilic acid (2TMS)
Synon: MST N: Anthranilic acid (2TMS)
Synon: RI: 539191,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A163002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A163002-101-xxx_
Synon: MST SEL MASS: 266|281|134|208|232
Synon: METB: M000115_no_correct
Synon: METB N: 2-Aminobenzoesaeure
Synon: METB N: 2-aminobenzoic acid
Synon: METB N: 2-carboxyaniline
Synon: METB N: anthranilic acid
Synon: METB N: Anthranilic acid
Synon: METB N: o-Aminobenzoesaeure
Synon: METB N: o-Aminobenzoic acid
Synon: METB N: o-carboxyaniline
Synon: METB N: Vitamin L1
Synon: METB KEGG: C00108
Synon: METB MAPMAN: 2-Aminobenzoate
Synon: METB InChI: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
Synon: METB InChIKey: RWZYAGGXGHYGMB-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5f680b6c-1222-410b-be31-4163b3fcd396.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H23NO2Si2
MW: 281,499
CAS#: 18406-07-0
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 780
Num Peaks: 159
 70 34; 71 12; 72 35; 76 37; 77 92; 
 78 23; 79 43; 80 6; 81 4; 82 2; 
 83 8; 84 18; 85 6; 86 8; 87 9; 
 88 4; 89 32; 90 28; 91 168; 92 146; 
 93 30; 94 11; 95 13; 96 6; 97 7; 
 98 3; 100 3; 101 4; 102 14; 103 26; 
 104 21; 105 47; 106 30; 107 11; 108 6; 
 109 4; 110 3; 111 3; 113 2; 114 1; 
 115 26; 116 17; 117 46; 118 234; 119 105; 
 120 69; 121 29; 122 8; 123 5; 124 2; 
 126 20; 128 2; 129 2; 130 21; 131 43; 
 132 95; 133 212; 134 361; 135 74; 136 23; 
 137 3; 138 1; 139 1; 142 1; 143 2; 
 144 3; 145 9; 146 31; 150 88; 151 24; 
 152 8; 154 1; 156 3; 157 2; 158 5; 
 159 3; 160 14; 161 4; 162 18; 163 8; 
 164 13; 165 5; 166 2; 168 1; 170 2; 
 171 1; 172 3; 174 62; 175 12; 176 65; 
 177 12; 178 84; 179 19; 180 10; 181 3; 
 182 3; 183 1; 184 1; 186 2; 188 3; 
 189 1; 190 7; 191 7; 192 123; 193 50; 
 194 36; 195 6; 196 3; 202 3; 203 2; 
 204 6; 205 2; 206 5; 207 5; 208 81; 
 209 28; 210 30; 211 5; 212 2; 214 1; 
 217 2; 218 2; 219 1; 220 7; 221 3; 
 222 10; 223 3; 224 7; 225 2; 226 1; 
 231 2; 232 109; 233 36; 234 16; 235 4; 
 236 2; 237 2; 238 1; 246 2; 247 1; 
 248 12; 249 6; 250 19; 251 5; 252 3; 
 264 20; 265 12; 266 1000; 267 319; 268 124; 
 269 19; 270 3; 272 3; 280 1; 281 72; 
 282 17; 283 6; 284 2; 285 1; 

Name: M000573_A163003-101-xxx_NA_493189,91_PRED_MDN35_FAME_Triethanolamine (3TMS)
Synon: MST N: Triethanolamine (3TMS)
Synon: RI: 493189,91
Synon: RI MDN35 FAME: PRED
Synon: MST: A163003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A163003-101-xxx_
Synon: MST SEL MASS: 262|350|117|130|144
Synon: METB: M000573_no_preferred
Synon: METB N: 2,2',2''-nitrilotriethanol
Synon: METB N: 2,2',2''-nitrilotris(ethanol)
Synon: METB N: H3tea
Synon: METB N: N(CH2CH2OH)3
Synon: METB N: nitrilo-2,2',2''-triethanol
Synon: METB N: nitrilotriethanol
Synon: METB N: TEA
Synon: METB N: triethanolamine
Synon: METB N: Triethanolamine
Synon: METB N: tris(2-hydroxyethyl)amine
Synon: METB N: tris(beta-hydroxyethyl)amine
Synon: METB N: Trolamine
Synon: METB CAS: 102-71-6
Synon: METB KEGG: C06771
Synon: METB InChI: InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
Synon: METB InChIKey: GSEJCLTVZPLZKY-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bfce3bdd-73cc-4975-986e-37532d53605b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H39NO3Si3
MW: 365,732
CAS#: 20836-42-4
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 781
Num Peaks: 91
 70 47; 71 14; 76 19; 77 13; 82 57; 
 84 6; 85 10; 86 28; 87 21; 88 36; 
 89 33; 90 5; 94 15; 95 5; 96 28; 
 97 6; 98 11; 99 8; 100 73; 101 99; 
 102 26; 103 85; 104 10; 105 7; 112 7; 
 113 5; 114 18; 115 23; 116 53; 117 317; 
 118 39; 119 30; 120 5; 127 1; 128 28; 
 129 19; 130 254; 131 50; 132 17; 133 80; 
 134 11; 135 11; 141 4; 142 24; 144 150; 
 145 31; 146 46; 150 5; 156 9; 157 8; 
 158 24; 159 9; 160 10; 161 4; 163 4; 
 170 9; 172 70; 173 10; 174 55; 175 15; 
 176 6; 177 3; 179 4; 184 6; 186 8; 
 188 4; 191 10; 192 4; 202 2; 203 3; 
 204 11; 208 4; 217 2; 218 12; 219 5; 
 246 2; 247 2; 260 9; 261 11; 262 1000; 
 263 284; 264 120; 265 21; 266 5; 276 8; 
 350 65; 351 23; 352 11; 353 4; 364 3; 
 365 3; 

Name: M000000_A163004-101-xxx_NA_523985,53_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 523985,53
Synon: RI MDN35 FAME: PRED
Synon: MST: A163004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A163004-101-xxx_
Synon: MST SEL MASS: 203|174|274|230|113
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cae67cd7-097c-4928-b108-434be0d37aef.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 782
Num Peaks: 27
 82 175; 83 688; 84 177; 89 918; 90 140; 
 99 98; 113 801; 114 128; 116 247; 130 94; 
 131 182; 144 162; 155 576; 156 320; 157 127; 
 161 112; 172 799; 174 1000; 175 98; 186 76; 
 203 781; 204 180; 219 46; 230 361; 259 65; 
 272 99; 274 231; 

Name: M000658_A163005-101-xxx_NA_527345_PRED_MDN35_FAME_Cinnamic acid, 2-methoxy-, cis- (1TMS)
Synon: MST N: Cinnamic acid, 2-methoxy-, cis- (1TMS)
Synon: RI: 527345
Synon: RI MDN35 FAME: PRED
Synon: MST: A163005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A163005-101-xxx_
Synon: MST SEL MASS: 219|161|235|250|176
Synon: METB: M000658_Z-_preferred
Synon: METB N: 2-Propenoic acid, 3-(2-methoxyphenyl)-
Synon: METB N: Cinnamic acid, 2-methoxy-
Synon: METB N: Cinnamic acid, 2-methoxy-, cis-
Synon: METB CAS: 14737-91-8
Synon: METB InChI: InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6-
Synon: METB InChIKey: FEGVSPGUHMGGBO-SREVYHEPSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a33d494d-faba-4935-b19a-370dcf342d1a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H18O3Si
MW: 250,366
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 783
Num Peaks: 78
 70 6; 71 7; 72 18; 76 72; 77 337; 
 78 63; 79 137; 80 12; 81 9; 83 2; 
 85 14; 87 17; 89 293; 90 177; 91 96; 
 92 22; 93 11; 94 4; 99 6; 101 28; 
 102 84; 103 142; 104 43; 105 247; 106 21; 
 107 12; 108 13; 115 48; 116 18; 117 33; 
 118 307; 119 40; 121 44; 122 9; 129 7; 
 131 206; 132 79; 133 24; 134 3; 135 31; 
 136 3; 137 5; 143 2; 144 4; 145 11; 
 146 98; 150 8; 151 39; 152 11; 157 6; 
 159 9; 161 970; 162 104; 163 85; 164 12; 
 165 18; 175 24; 176 276; 177 50; 178 18; 
 179 7; 189 6; 190 7; 191 94; 192 17; 
 193 8; 205 3; 219 1000; 220 171; 221 38; 
 222 5; 235 189; 236 27; 237 8; 249 3; 
 250 80; 251 15; 252 5; 

Name: M000000_A163006-101-xxx_NA_524118,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 524118,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A163006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A163006-101-xxx_
Synon: MST SEL MASS: 157|226|387|189|166
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2e1aab4d-7119-4e69-a3c2-f813dd0d7ded.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 784
Num Peaks: 144
 70 27; 71 30; 76 41; 77 188; 78 33; 
 79 23; 80 7; 81 169; 82 24; 83 13; 
 84 36; 85 26; 86 11; 87 29; 88 14; 
 89 67; 90 9; 91 23; 92 4; 93 3; 
 94 17; 95 3; 96 42; 97 27; 98 19; 
 99 41; 100 11; 101 177; 103 1000; 104 92; 
 105 48; 106 18; 107 9; 108 13; 110 221; 
 111 30; 112 8; 113 37; 114 17; 115 37; 
 116 63; 117 134; 118 23; 119 31; 120 7; 
 121 7; 125 8; 126 8; 127 46; 129 300; 
 130 23; 131 315; 132 29; 133 174; 134 107; 
 135 23; 136 13; 137 8; 138 4; 140 10; 
 142 226; 143 88; 144 22; 145 44; 146 6; 
 150 12; 151 31; 152 28; 153 9; 154 18; 
 155 100; 157 622; 158 316; 159 60; 160 15; 
 163 8; 166 169; 167 10; 169 56; 170 74; 
 171 116; 172 21; 173 11; 175 9; 177 13; 
 178 6; 179 6; 182 28; 184 30; 185 6; 
 186 36; 187 6; 189 182; 190 33; 191 25; 
 192 10; 194 122; 195 8; 198 6; 200 28; 
 201 6; 202 7; 203 5; 204 72; 205 13; 
 206 5; 207 24; 208 5; 215 13; 217 79; 
 218 31; 219 54; 220 11; 226 217; 227 30; 
 228 19; 230 8; 231 62; 232 13; 233 7; 
 234 6; 238 7; 239 7; 240 8; 242 7; 
 243 11; 245 49; 246 8; 254 11; 255 27; 
 256 24; 257 7; 261 13; 262 4; 266 7; 
 279 15; 282 9; 284 13; 288 11; 298 7; 
 355 6; 387 86; 388 22; 389 8; 

Name: M000738_A163007-101-xxx_NA_526918,88_PRED_MDN35_FAME_Tridecanoic acid methyl ester, n-
Synon: MST N: Tridecanoic acid methyl ester, n-
Synon: RI: 526918,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A163007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A163007-101-xxx_
Synon: MST SEL MASS: 74|87|143|197|228
Synon: METB: M000738_n-_preferred
Synon: METB N: C13acidMeO
Synon: METB N: tridecanoic acid ME (C13:0)
Synon: METB N: Tridecanoic acid methyl ester
Synon: METB N: Tridecanoic acid methyl ester, n-
Synon: METB N: Tridecanoic acid, methyl ester
Synon: METB CAS: 1731-88-0
Synon: METB InChI: InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3
Synon: METB InChIKey: JNDDPBOKWCBQSM-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2b417b16-2cd1-4ee0-96c3-d5fffc473309.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H28O2
MW: 228,371
CAS#: 1731-88-0
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 785
Num Peaks: 50
 70 34; 71 69; 76 14; 79 17; 81 28; 
 82 13; 83 101; 84 52; 85 34; 87 1000; 
 88 86; 89 6; 95 23; 96 11; 97 73; 
 98 40; 99 7; 101 87; 102 8; 107 5; 
 109 12; 110 4; 111 24; 112 8; 113 4; 
 115 31; 116 13; 121 4; 123 7; 124 3; 
 125 12; 129 151; 130 21; 135 4; 139 3; 
 143 286; 144 25; 154 5; 157 38; 158 4; 
 171 39; 172 6; 185 199; 186 27; 197 106; 
 198 15; 199 76; 200 11; 228 56; 229 7; 

Name: M000818_A163011-101-xxx_NA_535603,69_PRED_MDN35_FAME_Paracetamol (2TMS)
Synon: MST N: Paracetamol (2TMS)
Synon: RI: 535603,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A163011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A163011-101-xxx_
Synon: MST SEL MASS: 206|280|295|116|237
Synon: METB: M000818_no_preferred
Synon: METB N: 4-(Acetylamino)phenol
Synon: METB N: 4-acetamidophenol
Synon: METB N: 4'-hydroxyacetanilide
Synon: METB N: 4'-Hydroxyacetanilide
Synon: METB N: Acenol
Synon: METB N: Acetamide, N-(4-hydroxyphenyl)-
Synon: METB N: Acetaminofen
Synon: METB N: Acetaminophen
Synon: METB N: acetaminophene
Synon: METB N: APAP
Synon: METB N: N-(4-hydroxyphenyl)acetamide
Synon: METB N: N-acetyl-p-aminophenol
Synon: METB N: p-acetamidophenol
Synon: METB N: p-acetaminophenol
Synon: METB N: p-Acetylaminophenol
Synon: METB N: paracetamol
Synon: METB N: Paracetamol
Synon: METB N: paracetamolum
Synon: METB N: p-hydroxyacetanilide
Synon: METB N: p-hydroxyphenolacetamide
Synon: METB N: Tylenol
Synon: METB CAS: 103-90-2
Synon: METB KEGG: C06804
Synon: METB InChI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
Synon: METB InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Aromatic, Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/eb5be66d-1ce6-48f4-9a3d-1d72f14bc796.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H25NO2Si2
MW: 295,525
CAS#: 55530-61-5
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 786
Num Peaks: 294
 82 296; 83 37; 85 37; 86 49; 87 110; 
 88 10; 89 62; 90 37; 91 254; 92 35; 
 93 47; 94 15; 95 237; 96 165; 97 27; 
 98 47; 99 17; 100 258; 101 34; 102 22; 
 103 32; 105 79; 106 30; 107 24; 108 1; 
 109 67; 110 81; 111 33; 113 9; 114 87; 
 115 33; 116 523; 118 23; 119 12; 120 35; 
 121 33; 122 12; 123 41; 124 58; 125 12; 
 128 13; 131 6; 133 51; 134 17; 135 142; 
 136 53; 137 45; 138 21; 139 10; 141 23; 
 142 94; 143 34; 144 26; 146 5; 150 59; 
 151 47; 152 1; 154 10; 155 10; 157 21; 
 158 3; 159 4; 160 12; 161 14; 162 8; 
 163 15; 164 29; 165 83; 166 134; 167 33; 
 168 2; 169 19; 170 34; 172 2; 174 2; 
 176 57; 177 9; 178 8; 179 10; 180 81; 
 181 123; 182 37; 184 15; 185 31; 186 62; 
 187 10; 188 18; 189 41; 190 35; 191 27; 
 192 87; 194 2; 197 24; 200 1; 201 2; 
 202 2; 204 29; 205 32; 206 1000; 207 198; 
 208 49; 209 35; 210 6; 211 10; 213 4; 
 214 2; 216 11; 217 57; 221 9; 225 4; 
 228 26; 231 14; 233 7; 234 6; 235 6; 
 236 11; 237 41; 238 19; 239 34; 240 19; 
 241 27; 242 16; 243 27; 247 17; 253 16; 
 254 39; 256 19; 257 21; 258 4; 259 10; 
 262 2; 263 17; 264 11; 265 11; 266 21; 
 269 8; 270 4; 272 1; 274 79; 275 17; 
 276 2; 278 20; 279 11; 280 294; 281 131; 
 282 27; 283 14; 284 8; 285 1; 286 14; 
 287 12; 288 11; 289 2; 292 8; 294 34; 
 295 176; 296 62; 297 18; 298 2; 299 4; 
 300 7; 303 12; 304 13; 305 13; 306 1; 
 307 12; 310 9; 311 6; 313 14; 314 6; 
 317 3; 318 1; 319 7; 320 9; 321 4; 
 322 9; 324 3; 326 20; 327 9; 330 2; 
 333 8; 334 5; 335 10; 337 11; 338 1; 
 339 4; 341 16; 342 26; 343 8; 344 15; 
 345 41; 346 10; 349 3; 350 8; 352 14; 
 354 10; 356 9; 357 5; 358 13; 359 4; 
 361 4; 363 5; 368 9; 369 17; 370 4; 
 372 1; 373 3; 376 11; 377 3; 380 7; 
 381 10; 382 12; 383 3; 386 6; 387 7; 
 388 6; 389 17; 390 6; 393 4; 394 20; 
 395 30; 396 5; 397 21; 400 8; 403 6; 
 406 18; 407 21; 408 18; 409 4; 410 8; 
 411 1; 412 2; 413 4; 414 15; 415 19; 
 420 18; 424 9; 426 12; 427 11; 430 31; 
 431 5; 432 6; 433 5; 434 29; 435 6; 
 436 10; 437 12; 438 11; 439 7; 440 19; 
 441 11; 444 19; 445 5; 446 9; 447 17; 
 450 14; 452 18; 454 1; 455 16; 457 18; 
 459 14; 460 8; 462 16; 463 8; 465 16; 
 466 9; 467 19; 468 13; 469 6; 470 2; 
 472 10; 473 18; 475 2; 476 4; 477 1; 
 478 14; 481 14; 482 5; 483 9; 484 2; 
 485 8; 486 27; 487 5; 489 8; 490 4; 
 491 9; 492 4; 493 14; 494 12; 496 7; 
 497 6; 498 3; 499 12; 500 1; 

Name: M000848_A163012-101-xxx_NA_530236,56_TRUE_MDN35_FAME_Propionic acid, 3-ureido- (3TMS)
Synon: MST N: Propionic acid, 3-ureido- (3TMS)
Synon: RI: 530236,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A163012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A163012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000848_no_correct
Synon: METB N: 3-(carbamoylamino)propanoic acid
Synon: METB N: 3-[(aminocarbonyl)amino]propanoic acid
Synon: METB N: 3-Ureidopropanoate
Synon: METB N: 3-Ureidopropionate
Synon: METB N: 3-ureidopropionic acid
Synon: METB N: 3-Ureidopropionic acid
Synon: METB N: Alanine, beta-, N-carbamoyl-
Synon: METB N: beta-Ureidopropionic acid
Synon: METB N: N-(AMINOCARBONYL)-BETA-ALANINE
Synon: METB N: N-carbamoyl-beta-alanine
Synon: METB N: N-Carbamoyl-beta-alanine
Synon: METB N: N-Carbamyl-beta-alanine
Synon: METB N: Propanoic acid, 3-ureido-
Synon: METB CAS: 462-88-4
Synon: METB KEGG: C02642
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
Synon: METB InChIKey: JSJWCHRYRHKBBW-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Ureido)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cd3bb143-6e18-438a-9606-1618c5383eed.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H32N2O3Si3
MW: 348,662
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 787
Num Peaks: 195
 70 136; 71 56; 72 220; 76 70; 77 42; 
 78 12; 79 12; 80 5; 81 16; 82 57; 
 83 61; 84 42; 85 69; 86 271; 87 46; 
 88 13; 89 11; 91 5; 92 1; 93 10; 
 94 4; 96 20; 97 25; 98 31; 99 185; 
 100 555; 101 100; 102 1000; 103 148; 104 32; 
 105 19; 106 4; 107 3; 108 1; 112 3; 
 113 16; 114 21; 115 70; 116 301; 117 102; 
 118 39; 119 19; 120 5; 121 1; 122 2; 
 123 9; 125 23; 127 214; 128 50; 129 333; 
 130 169; 131 144; 132 122; 133 185; 134 22; 
 136 2; 140 75; 141 35; 142 19; 143 28; 
 144 17; 145 20; 146 631; 150 39; 151 10; 
 152 4; 153 3; 154 5; 156 6; 157 36; 
 158 10; 159 17; 160 18; 162 8; 163 8; 
 164 4; 165 5; 166 2; 168 1; 169 13; 
 171 83; 172 34; 173 62; 174 49; 175 16; 
 176 210; 177 39; 178 12; 183 2; 185 5; 
 186 4; 187 9; 188 56; 189 72; 190 17; 
 191 8; 192 2; 194 2; 196 5; 197 5; 
 198 1; 199 2; 201 274; 202 96; 203 44; 
 204 33; 205 10; 206 6; 208 1; 209 4; 
 210 2; 211 2; 212 1; 215 15; 216 17; 
 217 35; 218 110; 219 28; 220 10; 221 19; 
 223 10; 228 5; 229 4; 230 5; 231 296; 
 232 305; 233 78; 234 24; 235 6; 236 2; 
 237 2; 238 1; 243 182; 244 31; 245 26; 
 246 7; 247 5; 248 15; 250 6; 251 3; 
 253 1; 255 1; 256 5; 257 6; 258 19; 
 259 4; 260 4; 261 6; 262 5; 263 1; 
 264 3; 266 2; 268 1; 269 2; 272 2; 
 273 1; 274 3; 276 2; 277 1; 279 2; 
 280 3; 282 1; 290 5; 291 5; 292 2; 
 293 7; 295 1; 299 1; 300 3; 303 1; 
 304 3; 305 1; 306 2; 307 1; 308 3; 
 310 1; 313 2; 315 3; 318 1; 320 2; 
 324 1; 325 1; 326 2; 332 8; 333 141; 
 334 43; 335 23; 336 7; 337 6; 338 2; 
 342 2; 346 1; 347 2; 348 15; 349 4; 

Name: M000000_A163015-101-xxx_NA_531735,19_PRED_MDN35_FAME_NA163015 (classified unknown)
Synon: MST N: NA163015 (classified unknown)
Synon: RI: 531735,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A163015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A163015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3249a2a8-ede2-4c69-a49d-a393cf40d915.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 788
Num Peaks: 361
 70 16; 71 31; 72 103; 76 42; 77 52; 
 79 8; 80 2; 82 6; 83 18; 84 2; 
 85 28; 86 0; 87 39; 88 12; 89 269; 
 90 21; 91 21; 92 1; 93 1; 94 1; 
 95 1; 96 4; 97 2; 98 5; 99 32; 
 100 9; 101 135; 102 19; 103 253; 104 22; 
 105 31; 106 7; 107 3; 109 12; 110 0; 
 111 23; 112 6; 113 109; 114 14; 115 95; 
 116 161; 117 1000; 118 106; 119 75; 120 3; 
 121 3; 122 2; 125 13; 126 6; 127 28; 
 128 20; 129 195; 130 38; 131 114; 132 21; 
 133 269; 134 37; 135 38; 136 10; 137 2; 
 139 12; 140 2; 141 51; 142 7; 143 146; 
 144 30; 145 78; 146 17; 150 20; 151 13; 
 154 5; 155 49; 156 12; 157 48; 158 8; 
 159 23; 160 8; 161 15; 162 7; 163 68; 
 164 6; 165 5; 167 1; 169 5; 170 13; 
 171 3; 172 3; 173 4; 174 1; 175 14; 
 176 2; 177 10; 178 7; 180 2; 181 1; 
 182 3; 183 66; 184 8; 185 1; 187 2; 
 188 4; 190 0; 191 126; 192 25; 193 11; 
 194 5; 195 2; 196 3; 197 1; 199 3; 
 200 1; 201 1; 203 101; 204 3; 205 4; 
 207 5; 208 3; 211 3; 212 1; 213 3; 
 217 805; 218 333; 219 123; 220 26; 222 4; 
 223 2; 224 1; 225 1; 226 2; 228 2; 
 229 16; 230 5; 231 67; 232 5; 233 15; 
 234 8; 235 8; 236 2; 241 2; 242 2; 
 243 8; 244 9; 247 5; 248 1; 249 1; 
 252 2; 255 3; 256 3; 257 3; 260 144; 
 261 39; 262 15; 263 1; 265 0; 266 4; 
 268 0; 271 1; 272 2; 273 39; 274 8; 
 275 5; 277 1; 278 3; 282 3; 283 1; 
 284 2; 285 2; 287 3; 288 1; 289 0; 
 290 1; 291 10; 292 2; 293 1; 295 1; 
 296 1; 297 3; 298 1; 299 5; 301 0; 
 302 0; 303 1; 305 12; 306 4; 307 1; 
 308 0; 309 1; 312 2; 313 0; 314 3; 
 318 0; 319 3; 320 1; 322 1; 324 4; 
 325 2; 326 1; 327 3; 329 1; 330 2; 
 331 2; 332 1; 333 4; 335 3; 336 4; 
 338 1; 341 3; 342 2; 344 4; 346 0; 
 348 2; 349 5; 350 2; 351 1; 352 2; 
 353 3; 355 1; 357 4; 358 1; 360 0; 
 362 1; 363 5; 365 5; 366 1; 367 1; 
 370 1; 371 1; 373 1; 377 1; 378 52; 
 379 21; 380 12; 382 3; 383 3; 385 2; 
 388 2; 391 0; 395 2; 396 3; 397 1; 
 398 1; 402 3; 403 0; 404 1; 405 1; 
 407 1; 408 1; 409 1; 411 4; 412 2; 
 414 1; 415 1; 416 2; 417 2; 422 2; 
 423 1; 424 1; 425 1; 428 1; 431 3; 
 433 1; 434 2; 436 0; 437 1; 446 1; 
 448 1; 450 0; 453 0; 455 2; 456 2; 
 458 2; 459 1; 461 0; 462 2; 466 1; 
 468 1; 470 2; 471 3; 473 0; 476 1; 
 477 1; 478 1; 479 1; 481 0; 482 2; 
 483 0; 484 1; 485 2; 486 2; 488 0; 
 489 1; 491 4; 492 2; 493 1; 495 0; 
 496 2; 497 0; 498 2; 500 1; 504 3; 
 505 1; 508 1; 509 1; 510 5; 511 4; 
 513 3; 515 1; 516 1; 518 0; 519 0; 
 521 2; 524 1; 527 4; 528 0; 529 0; 
 530 1; 531 2; 535 1; 536 1; 537 3; 
 538 3; 539 1; 541 0; 544 1; 545 1; 
 546 1; 547 2; 548 0; 549 0; 550 0; 
 552 1; 554 1; 555 4; 557 2; 558 1; 
 559 1; 561 5; 563 2; 566 6; 569 5; 
 572 1; 573 1; 574 1; 575 2; 578 3; 
 579 1; 581 2; 582 0; 584 2; 587 1; 
 588 2; 589 0; 590 3; 591 2; 592 1; 
 593 2; 594 0; 595 2; 596 2; 599 0; 
 600 1; 

Name: M000000_A163016-101-xxx_NA_527784,31_PRED_MDN35_FAME_6-deoxy-Mannopyranose_4TMS
Synon: MST N: 6-deoxy-Mannopyranose_4TMS
Synon: RI: 527784,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A163016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A163016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/139426da-946c-4b36-ad93-d9bf348d0422.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 789
Num Peaks: 106
 70 2; 71 2; 76 5; 77 3; 81 2; 
 82 1; 83 7; 85 8; 86 1; 87 4; 
 88 1; 89 2; 97 1; 99 4; 101 10; 
 102 3; 103 20; 104 2; 105 2; 111 2; 
 113 4; 115 29; 116 8; 117 25; 118 3; 
 119 6; 127 3; 129 31; 130 62; 131 35; 
 132 7; 133 50; 134 7; 135 5; 141 2; 
 143 22; 144 3; 145 4; 150 3; 151 2; 
 155 8; 156 3; 157 5; 159 3; 161 2; 
 163 2; 171 1; 173 2; 175 3; 177 3; 
 183 2; 185 1; 189 99; 190 19; 191 173; 
 192 30; 193 14; 194 2; 195 1; 204 1000; 
 205 186; 206 84; 207 13; 208 3; 209 1; 
 210 1; 215 5; 217 82; 218 18; 219 9; 
 220 1; 221 7; 222 2; 223 1; 229 10; 
 230 4; 231 8; 232 2; 233 2; 243 2; 
 244 1; 245 4; 246 1; 247 1; 257 3; 
 258 1; 259 1; 265 1; 273 2; 274 1; 
 291 9; 292 3; 293 1; 303 4; 304 1; 
 305 10; 306 3; 307 1; 318 1; 319 4; 
 320 1; 321 1; 347 2; 393 6; 394 3; 
 395 1; 

Name: M000000_A163017-101-xxx_NA_528831,19_PRED_MDN35_FAME_Unknown#sst-cgl-040
Synon: MST N: Unknown#sst-cgl-040
Synon: RI: 528831,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A163017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A163017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/603e122f-d951-45dd-ab23-1eee121158bd.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 790
Num Peaks: 148
 71 10; 72 27; 77 4; 85 9; 89 8; 
 90 3; 95 10; 97 10; 99 15; 104 5; 
 106 6; 108 4; 111 5; 112 10; 113 8; 
 115 13; 116 10; 117 12; 119 14; 123 4; 
 127 14; 129 5; 131 29; 132 8; 133 61; 
 137 5; 139 7; 140 5; 141 12; 142 8; 
 143 9; 144 8; 145 3; 150 10; 152 12; 
 153 6; 155 10; 157 33; 158 23; 159 7; 
 160 4; 162 2; 164 5; 167 7; 169 12; 
 170 6; 171 4; 173 3; 177 3; 187 3; 
 189 7; 190 4; 191 4; 194 4; 196 7; 
 197 5; 198 9; 199 6; 201 4; 205 4; 
 206 3; 210 16; 217 24; 218 7; 219 3; 
 222 5; 224 13; 228 4; 234 2; 237 1; 
 239 5; 242 6; 243 2; 244 2; 247 2; 
 250 2; 253 5; 254 162; 255 27; 269 3; 
 284 35; 287 3; 288 1; 290 1; 293 2; 
 298 4; 307 2; 314 4; 326 3; 328 1000; 
 329 314; 330 130; 333 2; 341 1; 343 144; 
 345 17; 346 5; 348 1; 362 2; 363 2; 
 366 2; 377 1; 378 1; 381 1; 399 1; 
 403 1; 414 1; 420 1; 425 2; 428 1; 
 429 1; 430 1; 433 1; 435 1; 443 1; 
 447 1; 448 1; 452 1; 468 1; 472 1; 
 474 1; 476 2; 481 1; 487 1; 501 1; 
 503 1; 504 2; 507 1; 509 1; 512 1; 
 513 1; 518 1; 520 1; 523 1; 525 1; 
 529 1; 530 1; 532 1; 534 1; 536 1; 
 542 1; 544 1; 546 1; 547 1; 553 1; 
 554 1; 557 1; 561 1; 

Name: M000000_A163018-101-xxx_NA_529528,19_PRED_MDN35_FAME_Unknown#sst-cgl-041
Synon: MST N: Unknown#sst-cgl-041
Synon: RI: 529528,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A163018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A163018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f50133aa-0f32-46af-a601-81fcc2dddf77.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 791
Num Peaks: 30
 76 20; 78 10; 98 21; 101 21; 110 25; 
 111 17; 113 10; 116 21; 120 30; 122 10; 
 125 9; 126 26; 138 31; 153 11; 166 473; 
 167 61; 168 22; 181 1000; 182 169; 183 61; 
 212 242; 213 43; 214 15; 248 13; 256 140; 
 257 30; 258 12; 271 437; 272 105; 273 42; 

Name: M000000_A163019-101-xxx_NA_528467,31_PRED_MDN35_FAME_2-Aminoadipic-acid_2TMS
Synon: MST N: 2-Aminoadipic-acid_2TMS
Synon: RI: 528467,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A163019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A163019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/17847985-b86a-46c9-95b9-7d7c62652990.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 792
Num Peaks: 81
 70 348; 76 255; 77 147; 78 10; 80 64; 
 81 25; 82 25; 83 5; 84 10; 85 44; 
 86 78; 87 54; 88 39; 89 29; 90 5; 
 91 20; 92 5; 94 5; 95 5; 96 20; 
 98 1000; 99 74; 100 34; 101 44; 102 93; 
 103 113; 104 20; 105 10; 107 5; 108 5; 
 109 5; 110 5; 111 5; 112 44; 113 10; 
 114 20; 115 25; 116 88; 117 103; 118 25; 
 119 10; 120 5; 128 15; 129 520; 130 132; 
 131 103; 133 74; 134 10; 135 5; 138 5; 
 140 5; 141 5; 142 5; 143 15; 144 29; 
 145 25; 146 54; 150 5; 154 64; 155 5; 
 156 137; 157 10; 158 10; 159 5; 170 10; 
 172 250; 173 25; 174 15; 182 5; 183 5; 
 187 5; 188 314; 189 29; 190 15; 200 29; 
 203 5; 219 5; 244 299; 245 64; 246 20; 
 262 15; 

Name: M000000_A163020-101-xxx_NA_525586,38_PRED_MDN35_FAME_Unknown#bth-pae-042
Synon: MST N: Unknown#bth-pae-042
Synon: RI: 525586,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A163020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A163020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4d9f4490-e767-45a6-b428-9019d7586e76.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 793
Num Peaks: 130
 70 34; 71 80; 76 115; 78 46; 81 34; 
 87 80; 89 230; 90 34; 94 34; 101 46; 
 102 115; 103 218; 104 57; 105 103; 106 46; 
 110 69; 112 80; 113 92; 115 149; 117 138; 
 118 57; 123 34; 125 92; 126 529; 127 69; 
 131 207; 133 989; 134 138; 135 34; 136 34; 
 138 46; 139 23; 140 34; 141 34; 142 241; 
 143 115; 144 46; 145 80; 153 57; 154 207; 
 156 724; 157 46; 158 172; 159 57; 161 11; 
 163 92; 168 57; 169 34; 170 1000; 171 69; 
 172 448; 178 23; 180 46; 182 92; 184 23; 
 190 80; 191 126; 194 34; 198 69; 200 184; 
 202 23; 205 34; 207 92; 211 69; 213 23; 
 214 34; 215 23; 217 253; 218 57; 219 57; 
 220 23; 222 46; 225 23; 228 69; 229 69; 
 231 115; 234 11; 237 11; 240 34; 241 23; 
 242 103; 243 57; 250 11; 255 46; 257 46; 
 260 368; 262 103; 263 23; 264 11; 265 23; 
 270 34; 272 92; 273 11; 279 11; 284 23; 
 285 11; 286 11; 287 34; 288 69; 291 11; 
 295 23; 299 80; 303 11; 304 11; 305 23; 
 308 11; 309 11; 310 11; 313 23; 317 11; 
 324 11; 331 23; 332 23; 334 34; 341 34; 
 342 23; 352 11; 360 299; 362 517; 363 92; 
 364 57; 365 23; 369 11; 371 11; 377 345; 
 379 46; 387 11; 407 11; 429 23; 500 11; 

Name: M001230_A163025-101-xxx_NA_530299,31_PRED_MDN35_FAME_2-Imidazolidone-4-carboxylic acid (3TMS)
Synon: MST N: 2-Imidazolidone-4-carboxylic acid (3TMS)
Synon: RI: 530299,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A163025-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A163025-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001230_NA_correct
Synon: METB N: 2-Imidazolidone-4-carboxylic acid
Synon: METB N: 2-Oxo-4-imidazolidinecarboxylic acid
Synon: METB InChI: InChI=1S/C4H6N2O3/c7-3(8)2-1-5-4(9)6-2/h2H,1H2,(H,7,8)(H2,5,6,9)
Synon: METB InChIKey: KZKRPYCBSZIQKN-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e7f2bb3c-1066-4192-885e-6ca2cc76c29c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 798
Num Peaks: 273
 70 38; 71 20; 72 152; 76 8; 77 7; 
 78 0; 79 1; 80 0; 81 1; 82 3; 
 83 6; 84 17; 85 38; 86 67; 87 17; 
 88 5; 89 4; 90 1; 91 1; 92 0; 
 93 0; 94 0; 95 4; 96 2; 97 3; 
 98 35; 99 53; 100 161; 101 23; 102 13; 
 103 22; 104 3; 105 8; 106 1; 107 1; 
 108 0; 109 0; 110 1; 111 4; 112 7; 
 113 96; 114 20; 115 24; 116 12; 117 43; 
 118 8; 119 12; 120 2; 121 1; 122 0; 
 123 0; 124 0; 125 5; 126 2; 127 5; 
 128 3; 129 8; 130 39; 131 87; 132 34; 
 133 93; 134 15; 135 7; 136 1; 137 0; 
 138 1; 139 4; 140 4; 141 91; 142 14; 
 143 8; 144 8; 145 8; 146 5; 150 2; 
 151 1; 152 0; 153 1; 154 6; 155 29; 
 156 9; 157 38; 158 34; 159 10; 160 18; 
 161 4; 162 2; 163 1; 164 0; 165 0; 
 166 0; 167 2; 168 1; 169 2; 170 2; 
 171 5; 172 22; 173 14; 174 27; 175 6; 
 176 3; 177 1; 178 0; 179 0; 180 0; 
 181 2; 182 0; 183 3; 184 2; 185 18; 
 186 7; 187 4; 188 3; 189 2; 190 2; 
 191 1; 192 0; 193 0; 194 0; 195 0; 
 196 0; 197 2; 198 1; 199 5; 200 2; 
 201 1; 202 1; 203 0; 204 1; 205 1; 
 206 0; 207 0; 208 0; 209 0; 210 0; 
 211 0; 212 1; 213 220; 214 61; 215 49; 
 216 14; 217 4; 218 1; 219 2; 220 2; 
 221 2; 222 2; 223 2; 224 2; 225 2; 
 226 1; 227 5; 228 13; 229 1000; 230 231; 
 231 104; 232 16; 233 3; 234 0; 235 0; 
 236 0; 237 0; 238 0; 239 0; 240 0; 
 241 2; 242 1; 243 29; 244 6; 245 3; 
 246 1; 247 0; 248 1; 249 0; 250 0; 
 251 0; 252 0; 253 0; 254 0; 255 1; 
 256 0; 257 1; 258 1; 259 1; 260 0; 
 261 0; 262 0; 263 0; 264 0; 265 0; 
 266 0; 267 0; 268 0; 269 0; 270 0; 
 271 0; 272 0; 273 1; 274 0; 275 0; 
 276 0; 277 0; 278 0; 279 0; 282 0; 
 283 0; 284 0; 285 0; 286 0; 287 44; 
 288 20; 289 8; 290 2; 291 0; 292 0; 
 293 0; 294 0; 295 1; 296 1; 297 1; 
 298 1; 299 1; 300 0; 301 1; 302 1; 
 303 86; 304 30; 305 14; 306 3; 307 1; 
 308 0; 309 0; 310 0; 311 0; 312 0; 
 313 0; 314 0; 315 0; 316 0; 317 0; 
 318 0; 319 0; 320 0; 321 0; 322 0; 
 323 0; 324 0; 325 0; 326 0; 329 3; 
 330 1; 331 55; 332 17; 333 8; 334 2; 
 335 0; 336 0; 337 0; 338 0; 339 0; 
 343 0; 344 0; 345 2; 346 1; 347 0; 
 348 0; 349 0; 350 0; 352 0; 353 0; 
 367 0; 462 0; 592 0; 

Name: M000011_A164001-101-xxx_NA_531431_TRUE_MDN35_FAME_Phenylalanine (2TMS)
Synon: MST N: Phenylalanine (2TMS)
Synon: RI: 531431
Synon: RI MDN35 FAME: TRUE
Synon: MST: A164001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164001-101-xxx_
Synon: MST SEL MASS: 192|266|218|91|294
Synon: METB: M000011_L-_preferred
Synon: METB N: (2R)-2-amino-3-phenylpropanoic acid
Synon: METB N: (2S)-2-amino-3-phenylpropanoic acid
Synon: METB N: (R)-2-Amino-3-phenylpropionic acid
Synon: METB N: (S)-2-Amino-3-phenylpropionic acid
Synon: METB N: (S)-alpha-Amino-beta-phenylpropionic acid
Synon: METB N: 2-amino-3-phenylpropanoic acid
Synon: METB N: 3-phenyl-L-alanine
Synon: METB N: alpha-Amino-beta-phenylpropionic acid
Synon: METB N: beta-phenyl-L-alanine
Synon: METB N: D-alpha-Amino-beta-phenylpropionic acid
Synon: METB N: D-phenylalanine
Synon: METB N: D-Phenylalanine
Synon: METB N: F
Synon: METB N: fenilalanina
Synon: METB N: L-Phenyalanine
Synon: METB N: L-phenylalanine
Synon: METB N: L-Phenylalanine
Synon: METB N: Phe
Synon: METB N: Phenylalanin
Synon: METB N: phenylalanine
Synon: METB N: Phenylalanine
Synon: METB N: PHENYLALANINE
Synon: METB N: phenylalanine D-form
Synon: METB N: Phenylalanine, D-
Synon: METB N: Phenylalanine, L-
Synon: METB CAS: 63-91-2
Synon: METB KEGG: C00079
Synon: METB MAPMAN: phenylalanine
Synon: METB InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
Synon: METB InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000011_DL-_correct
Synon: METB N: (2R)-2-amino-3-phenylpropanoic acid
Synon: METB N: (2S)-2-amino-3-phenylpropanoic acid
Synon: METB N: (R)-2-Amino-3-phenylpropionic acid
Synon: METB N: (S)-2-Amino-3-phenylpropionic acid
Synon: METB N: (S)-alpha-Amino-beta-phenylpropionic acid
Synon: METB N: 2-amino-3-phenylpropanoic acid
Synon: METB N: 3-phenyl-L-alanine
Synon: METB N: alpha-Amino-beta-phenylpropionic acid
Synon: METB N: beta-phenyl-L-alanine
Synon: METB N: D-alpha-Amino-beta-phenylpropionic acid
Synon: METB N: D-phenylalanine
Synon: METB N: D-Phenylalanine
Synon: METB N: F
Synon: METB N: fenilalanina
Synon: METB N: L-Phenyalanine
Synon: METB N: L-phenylalanine
Synon: METB N: L-Phenylalanine
Synon: METB N: Phe
Synon: METB N: Phenylalanin
Synon: METB N: phenylalanine
Synon: METB N: Phenylalanine
Synon: METB N: PHENYLALANINE
Synon: METB N: phenylalanine D-form
Synon: METB N: Phenylalanine, D-
Synon: METB N: Phenylalanine, L-
Synon: METB CAS: 150-30-1
Synon: METB KEGG: C00079
Synon: METB MAPMAN: phenylalanine
Synon: METB InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
Synon: METB InChIKey: COLNVLDHVKWLRT-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000011_D-_rare
Synon: METB N: (2R)-2-amino-3-phenylpropanoic acid
Synon: METB N: (2S)-2-amino-3-phenylpropanoic acid
Synon: METB N: (R)-2-Amino-3-phenylpropionic acid
Synon: METB N: (S)-2-Amino-3-phenylpropionic acid
Synon: METB N: (S)-alpha-Amino-beta-phenylpropionic acid
Synon: METB N: 2-amino-3-phenylpropanoic acid
Synon: METB N: 3-phenyl-L-alanine
Synon: METB N: alpha-Amino-beta-phenylpropionic acid
Synon: METB N: beta-phenyl-L-alanine
Synon: METB N: D-alpha-Amino-beta-phenylpropionic acid
Synon: METB N: D-phenylalanine
Synon: METB N: D-Phenylalanine
Synon: METB N: F
Synon: METB N: fenilalanina
Synon: METB N: L-Phenyalanine
Synon: METB N: L-phenylalanine
Synon: METB N: L-Phenylalanine
Synon: METB N: Phe
Synon: METB N: Phenylalanin
Synon: METB N: phenylalanine
Synon: METB N: Phenylalanine
Synon: METB N: PHENYLALANINE
Synon: METB N: phenylalanine D-form
Synon: METB N: Phenylalanine, D-
Synon: METB N: Phenylalanine, L-
Synon: METB CAS: 673-06-3
Synon: METB KEGG: C00079
Synon: METB MAPMAN: phenylalanine
Synon: METB InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1
Synon: METB InChIKey: COLNVLDHVKWLRT-MRVPVSSYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/06b09fc5-90c7-4930-83ef-36c3e3b6e06d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H27NO2Si2
MW: 309,552
CAS#: 7364-51-4
Comment: consensus spectrum of 23 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 799
Num Peaks: 81
 70 16; 71 16; 72 42; 76 20; 77 36; 
 78 11; 84 14; 85 8; 86 33; 87 12; 
 88 5; 89 21; 90 12; 91 249; 92 36; 
 93 9; 98 6; 99 5; 100 401; 101 55; 
 102 30; 103 50; 104 13; 105 17; 107 6; 
 115 21; 116 11; 117 34; 118 20; 119 19; 
 120 27; 121 18; 128 5; 129 9; 130 75; 
 131 52; 132 62; 133 70; 134 16; 135 18; 
 136 3; 143 4; 144 8; 145 10; 146 28; 
 150 4; 158 7; 159 12; 160 36; 161 11; 
 162 15; 163 19; 164 4; 172 3; 174 14; 
 175 4; 176 22; 177 27; 178 6; 188 2; 
 190 9; 191 12; 192 732; 193 125; 194 33; 
 195 5; 202 3; 203 15; 204 27; 205 7; 
 206 3; 218 1000; 219 194; 220 87; 221 26; 
 222 7; 266 66; 267 27; 268 11; 294 17; 
 295 6; 

Name: M000528_A164002-101-xxx_NA_549118,94_TRUE_MDN35_FAME_2-Piperidinecarboxylic acid (1MEOX) (2TMS)
Synon: MST N: 2-Piperidinecarboxylic acid (1MEOX) (2TMS)
Synon: RI: 549118,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A164002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164002-101-xxx_
Synon: MST SEL MASS: 200|156|230|98|302
Synon: METB: M000528_L-_correct
Synon: METB N: (2S)-piperidine-2-carboxylic acid
Synon: METB N: (S)-(-)-pipecolic acid
Synon: METB N: (S)-pipecolic acid
Synon: METB N: (S)-piperidine-2-carboxylic acid
Synon: METB N: 2-Piperidinecarboxylic acid
Synon: METB N: L-(-)-pipecolic acid
Synon: METB N: L-pipecolic acid
Synon: METB N: L-Pipecolinic acid
Synon: METB N: Pipecolic acid
Synon: METB N: Pipecolinic acid
Synon: METB CAS: 3105-95-1
Synon: METB KEGG: C00408
Synon: METB InChI: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
Synon: METB InChIKey: HXEACLLIILLPRG-YFKPBYRVSA-N
Synon: METB CLASS: Acid (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9056f723-4d28-4f44-bae4-cc61d6e2b1cc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H30N2O2Si2
MW: 302,561
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 800
Num Peaks: 210
 70 36; 71 26; 72 86; 76 39; 77 72; 
 78 13; 79 29; 80 20; 81 11; 82 88; 
 83 40; 84 73; 85 38; 86 71; 87 18; 
 88 5; 89 68; 91 17; 92 5; 93 18; 
 94 12; 95 10; 96 15; 97 22; 98 96; 
 99 25; 100 48; 101 17; 103 15; 104 2; 
 105 27; 107 4; 108 15; 109 8; 110 12; 
 111 7; 112 35; 113 20; 114 12; 115 11; 
 116 15; 117 60; 118 10; 119 10; 120 7; 
 121 1; 123 5; 124 8; 125 5; 126 20; 
 127 4; 128 37; 129 50; 130 32; 131 36; 
 132 9; 133 74; 134 11; 135 7; 137 14; 
 138 9; 139 6; 140 41; 141 4; 142 8; 
 143 12; 144 14; 145 5; 150 2; 151 4; 
 152 4; 153 5; 154 19; 155 14; 156 1000; 
 157 141; 158 45; 159 7; 160 63; 161 5; 
 163 8; 165 3; 168 20; 169 12; 170 18; 
 171 12; 172 8; 173 2; 174 21; 175 9; 
 181 8; 182 4; 184 36; 185 13; 186 6; 
 187 4; 194 8; 195 7; 196 4; 197 6; 
 198 3; 199 30; 200 902; 201 139; 202 40; 
 203 8; 204 6; 207 6; 211 18; 212 8; 
 213 4; 215 7; 217 11; 218 47; 219 13; 
 220 6; 227 6; 228 5; 229 8; 230 128; 
 231 33; 232 13; 233 3; 240 5; 241 6; 
 242 5; 243 13; 244 8; 245 14; 246 4; 
 253 6; 256 6; 257 6; 258 15; 259 10; 
 260 4; 265 5; 270 4; 272 6; 274 7; 
 275 4; 276 6; 297 5; 299 4; 301 10; 
 302 68; 303 19; 304 9; 305 4; 312 3; 
 314 3; 315 5; 316 5; 318 7; 322 5; 
 330 3; 332 5; 346 6; 354 5; 361 6; 
 373 6; 377 3; 379 6; 382 4; 389 6; 
 390 5; 392 3; 402 3; 411 4; 412 7; 
 414 3; 416 5; 417 5; 419 4; 420 7; 
 423 5; 425 6; 427 4; 434 2; 438 5; 
 441 5; 452 5; 455 5; 462 6; 464 5; 
 467 5; 471 5; 479 5; 480 4; 483 8; 
 484 7; 487 7; 493 3; 494 4; 496 5; 
 497 6; 505 5; 511 5; 513 5; 515 6; 
 522 7; 525 9; 531 5; 533 5; 534 5; 
 554 3; 555 4; 560 5; 562 6; 565 4; 

Name: M000463_A164003-101-xxx_NA_536499,81_TRUE_MDN35_FAME_Benzoic acid, 4-hydroxy- (2TMS)
Synon: MST N: Benzoic acid, 4-hydroxy- (2TMS)
Synon: RI: 536499,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A164003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164003-101-xxx_
Synon: MST SEL MASS: 267|223|282|193|126
Synon: METB: M000463_NA_preferred
Synon: METB N: 4-carboxyphenol
Synon: METB N: 4-Hydroxybenzoate
Synon: METB N: 4-hydroxybenzoic acid
Synon: METB N: 4-HYDROXYBENZOIC ACID, TBS 2X
Synon: METB N: Benzoic acid, 4-hydroxy-
Synon: METB N: p-aminobencoic acid,N,O-TBS
Synon: METB N: P-HYDROXYBENZOIC ACID
Synon: METB N: p-salicylic acid
Synon: METB CAS: 99-96-7
Synon: METB KEGG: C00156
Synon: METB InChI: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
Synon: METB InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/268378c6-0982-40e1-96ac-1a26f13758a3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H22O3Si2
MW: 282,483
CAS#: 2078-13-9
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 801
Num Peaks: 137
 70 16; 71 23; 76 108; 77 94; 78 24; 
 79 51; 80 8; 81 24; 82 17; 83 41; 
 84 16; 85 45; 86 6; 87 34; 88 9; 
 89 134; 90 60; 91 227; 92 106; 93 52; 
 94 11; 95 41; 96 21; 97 18; 98 7; 
 99 10; 100 3; 101 13; 102 6; 103 74; 
 104 87; 105 95; 106 16; 107 38; 108 9; 
 109 21; 110 8; 111 32; 112 7; 113 4; 
 115 22; 116 10; 117 25; 118 34; 119 56; 
 120 38; 121 70; 122 42; 123 25; 124 5; 
 125 8; 126 289; 127 31; 129 6; 130 3; 
 131 32; 132 7; 133 98; 134 21; 135 158; 
 136 24; 137 18; 138 4; 139 2; 141 2; 
 143 5; 144 3; 145 9; 146 3; 150 36; 
 151 127; 152 18; 153 7; 155 2; 157 5; 
 159 4; 161 6; 162 3; 163 23; 164 7; 
 165 22; 166 17; 167 6; 168 3; 175 3; 
 177 22; 178 6; 179 113; 180 18; 181 19; 
 182 5; 191 28; 192 12; 193 773; 194 159; 
 195 67; 196 10; 197 2; 205 4; 207 88; 
 208 21; 209 16; 210 6; 211 4; 220 4; 
 221 18; 222 9; 223 1000; 224 281; 225 110; 
 226 16; 227 4; 237 13; 238 8; 239 2; 
 240 3; 241 2; 242 2; 243 2; 244 2; 
 251 5; 252 3; 253 3; 256 3; 265 4; 
 266 11; 267 897; 268 274; 269 113; 270 18; 
 271 4; 274 2; 281 35; 282 247; 283 73; 
 284 28; 285 6; 

Name: M000000_A164004-101-xxx_NA_529678,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 529678,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A164004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164004-101-xxx_
Synon: MST SEL MASS: 188|244|129|98|262
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dc137f5c-5907-486a-b511-1de2a1370b93.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 802
Num Peaks: 189
 70 69; 72 9; 76 92; 77 48; 79 26; 
 80 27; 81 19; 82 23; 84 8; 87 32; 
 89 55; 90 22; 91 55; 92 45; 94 8; 
 95 13; 96 8; 98 1000; 99 69; 101 16; 
 102 18; 103 19; 104 15; 105 22; 106 10; 
 107 26; 108 7; 111 20; 112 6; 113 28; 
 116 32; 118 9; 119 10; 120 20; 121 13; 
 122 21; 126 60; 127 4; 128 8; 129 158; 
 130 39; 131 28; 133 9; 134 12; 135 36; 
 136 14; 137 4; 138 7; 142 14; 143 12; 
 145 24; 146 23; 151 51; 152 16; 154 38; 
 156 57; 157 10; 159 6; 166 11; 169 16; 
 170 31; 171 27; 172 85; 173 6; 175 9; 
 178 7; 179 31; 180 7; 182 5; 183 10; 
 187 7; 188 397; 189 51; 191 14; 193 212; 
 194 33; 195 23; 196 5; 197 4; 205 5; 
 207 14; 208 14; 209 7; 219 6; 221 8; 
 229 7; 235 4; 236 4; 237 13; 238 10; 
 241 4; 244 100; 245 18; 253 7; 256 4; 
 257 8; 258 5; 261 6; 262 10; 273 5; 
 287 5; 288 4; 290 5; 291 5; 292 7; 
 294 5; 296 10; 298 14; 301 10; 311 7; 
 316 6; 324 4; 325 5; 326 6; 328 7; 
 329 6; 330 5; 331 5; 332 4; 338 4; 
 339 5; 346 7; 351 4; 352 8; 363 10; 
 365 5; 367 8; 368 7; 369 6; 371 4; 
 372 11; 373 9; 374 6; 380 5; 388 9; 
 393 7; 394 9; 395 9; 396 9; 400 5; 
 404 5; 407 4; 408 6; 411 4; 415 7; 
 416 9; 419 7; 421 7; 423 8; 425 4; 
 432 9; 433 4; 437 5; 440 4; 444 5; 
 445 5; 446 4; 450 6; 451 4; 453 4; 
 456 4; 457 4; 460 5; 461 10; 476 4; 
 479 8; 487 4; 489 8; 496 10; 498 6; 
 501 12; 504 5; 505 5; 511 6; 513 6; 
 514 6; 519 4; 521 7; 522 5; 523 6; 
 525 8; 529 6; 530 4; 547 4; 548 4; 
 549 4; 559 4; 563 4; 570 4; 

Name: M000431_A164005-101-xxx_NA_500550,56_TRUE_MDN35_FAME_Valeric acid, 5-amino- (3TMS)
Synon: MST N: Valeric acid, 5-amino- (3TMS)
Synon: RI: 500550,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A164005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164005-101-xxx_
Synon: MST SEL MASS: 174|200|318|100|86
Synon: METB: M000431_NA_preferred
Synon: METB N: 2-Amino-4-hydroxy-6-methylpyrimidine
Synon: METB N: 5-Amino-n-pentanoic acid
Synon: METB N: 5-amino-n-valeric acid
Synon: METB N: 5-Aminopentanoate
Synon: METB N: 5-aminopentanoic acid
Synon: METB N: 5-amino-Valeric acid
Synon: METB N: 5-Aminovaleric acid
Synon: METB N: 6-Methylisocytosine
Synon: METB N: delta-Amino-n-valeric acid
Synon: METB N: delta-aminovaleric acid
Synon: METB N: gamma-amino-n-Valeric acid
Synon: METB N: Pentanoic acid, (5-amino)-
Synon: METB N: Valeric acid, (5-amino)-
Synon: METB N: Valeric acid, 5-amino-
Synon: METB CAS: 660-88-8
Synon: METB KEGG: C00148
Synon: METB InChI: InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
Synon: METB InChIKey: JJMDCOVWQOJGCB-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/489e2de7-8f5a-4ea0-a3fd-cf7871c059a9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H35NO2Si3
MW: 333,690
CAS#: 55191-54-3
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 803
Num Peaks: 148
 70 14; 71 16; 76 20; 77 12; 78 2; 
 80 11; 82 453; 83 33; 84 9; 85 23; 
 86 310; 87 35; 88 19; 89 5; 90 1; 
 92 1; 93 1; 95 1; 96 3; 97 6; 
 98 10; 99 25; 100 181; 101 36; 102 26; 
 103 9; 104 2; 105 2; 109 0; 110 1; 
 111 1; 112 33; 113 16; 114 16; 115 18; 
 116 51; 117 29; 118 6; 119 7; 120 1; 
 121 1; 124 1; 126 6; 127 3; 128 21; 
 129 114; 130 93; 131 75; 132 22; 133 47; 
 134 7; 135 4; 136 1; 137 1; 138 1; 
 140 2; 141 1; 142 6; 143 5; 144 7; 
 145 3; 146 34; 150 3; 151 1; 152 8; 
 153 4; 154 37; 155 6; 156 27; 157 6; 
 158 21; 159 5; 160 6; 161 4; 162 4; 
 163 1; 164 1; 168 1; 169 1; 170 14; 
 171 3; 172 26; 173 5; 174 1000; 175 275; 
 176 137; 177 17; 178 3; 179 1; 180 0; 
 181 0; 182 1; 184 2; 185 1; 186 12; 
 187 4; 188 5; 189 2; 190 1; 191 1; 
 192 0; 193 0; 198 0; 200 98; 201 21; 
 202 14; 203 7; 204 5; 205 3; 206 2; 
 207 1; 214 1; 215 0; 216 2; 217 6; 
 218 2; 219 1; 220 0; 221 8; 222 2; 
 223 1; 228 31; 229 7; 230 11; 231 2; 
 232 1; 242 0; 244 28; 245 6; 246 4; 
 247 1; 248 0; 258 0; 260 11; 261 3; 
 262 2; 263 0; 274 1; 275 1; 288 1; 
 317 1; 318 67; 319 22; 320 10; 321 3; 
 332 0; 333 5; 334 2; 

Name: M000575_A164006-101-xxx_NA_511834,44_TRUE_MDN35_FAME_Tartaric acid (4TMS)
Synon: MST N: Tartaric acid (4TMS)
Synon: RI: 511834,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A164006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164006-101-xxx_
Synon: MST SEL MASS: 292|305|333|219|117
Synon: METB: M000575_L-_preferred
Synon: METB N: (+)-(R,R)-tartaric acid
Synon: METB N: (+)-L-tartaric acid
Synon: METB N: (+)-Tartaric acid
Synon: METB N: (+)-Weinsaeure
Synon: METB N: (2R,3R)-()-Tartaric acid
Synon: METB N: (2R,3R)-2,3-Dihydroxybernsteinsaeure
Synon: METB N: (2R,3R)-2,3-dihydroxybutanedioic acid
Synon: METB N: (2R,3R)-2,3-dihydroxysuccinic acid
Synon: METB N: (2R,3R)-Tartaric acid
Synon: METB N: (R,R)-(+)-tartaric acid
Synon: METB N: (R,R)-Tartaric acid
Synon: METB N: 2,3-Dihydroxybutanedioic acid
Synon: METB N: D-tartaric acid
Synon: METB N: D-Tartaric acid
Synon: METB N: L-(+)-tartaric acid
Synon: METB N: L-(+)-Tartaric acid
Synon: METB N: L(+)-TARTARIC ACID
Synon: METB N: L-2,3-dihydroxybutanedioic acid
Synon: METB N: L-tartaric acid
Synon: METB N: L-threaric acid
Synon: METB N: Rechtsweinsaeure
Synon: METB N: Tartaric acid
Synon: METB N: Weinsteinsaeure
Synon: METB CAS: 133-37-9
Synon: METB KEGG: C00552
Synon: METB InChI: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1
Synon: METB InChIKey: FEWJPZIEWOKRBE-JCYAYHJZSA-N
Synon: METB CLASS: Acid (Dicarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6f8d3f83-bcde-4d88-853b-0cd32b56a427.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H38O6Si4
MW: 438,812
CAS#: 18602-86-3
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 804
Num Peaks: 124
 85 31; 86 8; 87 36; 88 10; 89 15; 
 91 2; 98 5; 99 47; 100 11; 101 48; 
 102 467; 103 193; 104 37; 105 32; 106 4; 
 113 13; 115 70; 116 25; 117 136; 118 19; 
 119 51; 120 8; 121 6; 125 2; 127 9; 
 129 16; 130 240; 131 274; 132 46; 133 481; 
 134 64; 135 41; 136 6; 142 12; 143 446; 
 144 51; 145 33; 146 8; 150 35; 151 12; 
 157 17; 159 14; 161 18; 162 5; 163 47; 
 164 9; 165 6; 171 161; 172 22; 173 29; 
 174 6; 175 211; 176 37; 177 40; 178 7; 
 179 5; 185 6; 187 5; 189 1000; 190 201; 
 191 215; 192 47; 193 24; 201 5; 204 51; 
 205 32; 206 11; 207 62; 208 14; 209 9; 
 215 10; 216 5; 217 173; 218 36; 219 798; 
 220 152; 221 335; 222 71; 223 38; 224 7; 
 231 41; 232 13; 233 9; 245 6; 259 12; 
 261 5; 263 67; 264 19; 265 11; 277 75; 
 278 29; 279 30; 280 9; 291 12; 292 952; 
 293 287; 294 146; 295 32; 296 10; 305 242; 
 306 80; 307 43; 308 12; 321 47; 322 14; 
 323 9; 332 5; 333 133; 334 44; 335 25; 
 336 6; 351 33; 352 14; 353 12; 367 29; 
 368 13; 369 12; 395 7; 422 14; 423 163; 
 424 69; 425 39; 426 14; 438 8; 

Name: M000013_A164007-101-xxx_NA_479623,44_TRUE_MDN35_FAME_Asparagine (4TMS) BP1
Synon: MST N: Asparagine (4TMS) BP1
Synon: RI: 479623,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A164007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164007-101-xxx_
Synon: MST SEL MASS: 188|216|303|231|172
Synon: METB: M000013_DL-_correct
Synon: METB N: (2S)-2,4-diamino-4-oxobutanoic acid
Synon: METB N: (2S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-Aminosuccinic acid 4-amide
Synon: METB N: 2,4-diamino-4-oxobutanoic acid
Synon: METB N: 2-amino-3-carbamoylpropanoic acid
Synon: METB N: 2-Aminosuccinamic acid
Synon: METB N: alpha-aminosuccinamic acid
Synon: METB N: Asn
Synon: METB N: Asparagin
Synon: METB N: asparagina
Synon: METB N: asparagine
Synon: METB N: Asparagine
Synon: METB N: ASPARAGINE
Synon: METB N: Butanoic acid, 2,4-diamino-4-oxo-
Synon: METB N: Hasp
Synon: METB N: L-2-aminosuccinamic acid
Synon: METB N: L-Asparagin
Synon: METB N: L-asparagine
Synon: METB N: L-Asparagine
Synon: METB N: L-Asparagine anhydrous
Synon: METB N: L-Aspartic acid 4-amide|(S)-2-Aminosuccinic acid 4-amide
Synon: METB N: L-aspartic acid beta-amide
Synon: METB N: N
Synon: METB N: Succinamic acid, 2-amino-
Synon: METB CAS: 2058-58-4
Synon: METB KEGG: C00152
Synon: METB MAPMAN: asparagine
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
Synon: METB InChIKey: DCXYFEDJOCDNAF-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000013_L-_preferred
Synon: METB N: (2S)-2,4-diamino-4-oxobutanoic acid
Synon: METB N: (2S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-Aminosuccinic acid 4-amide
Synon: METB N: 2,4-diamino-4-oxobutanoic acid
Synon: METB N: 2-amino-3-carbamoylpropanoic acid
Synon: METB N: 2-Aminosuccinamic acid
Synon: METB N: alpha-aminosuccinamic acid
Synon: METB N: Asn
Synon: METB N: Asparagin
Synon: METB N: asparagina
Synon: METB N: asparagine
Synon: METB N: Asparagine
Synon: METB N: ASPARAGINE
Synon: METB N: Butanoic acid, 2,4-diamino-4-oxo-
Synon: METB N: Hasp
Synon: METB N: L-2-aminosuccinamic acid
Synon: METB N: L-Asparagin
Synon: METB N: L-asparagine
Synon: METB N: L-Asparagine
Synon: METB N: L-Asparagine anhydrous
Synon: METB N: L-Aspartic acid 4-amide|(S)-2-Aminosuccinic acid 4-amide
Synon: METB N: L-aspartic acid beta-amide
Synon: METB N: N
Synon: METB N: Succinamic acid, 2-amino-
Synon: METB CAS: 70-47-3
Synon: METB KEGG: C00152
Synon: METB MAPMAN: asparagine
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
Synon: METB InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/754cfe2f-b5cd-4cb7-9687-39f52acd842f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H40N2O3Si4
MW: 420,843
CAS#: NA
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 805
Num Peaks: 82
 70 41; 76 32; 77 35; 84 33; 86 27; 
 98 31; 100 291; 101 42; 102 22; 103 45; 
 105 15; 113 17; 114 206; 115 81; 116 57; 
 117 38; 119 12; 125 14; 128 22; 130 59; 
 131 97; 132 59; 133 92; 134 16; 135 37; 
 141 88; 142 34; 143 16; 144 10; 160 8; 
 163 27; 172 154; 173 30; 174 65; 175 19; 
 176 11; 177 7; 188 1000; 189 217; 190 131; 
 191 25; 192 103; 193 21; 199 6; 200 28; 
 202 66; 203 28; 204 122; 205 26; 206 19; 
 207 13; 213 89; 214 34; 215 34; 216 482; 
 217 88; 218 269; 219 49; 220 26; 221 30; 
 222 9; 225 8; 231 173; 232 35; 233 17; 
 241 13; 243 9; 260 4; 262 27; 263 7; 
 290 8; 292 13; 301 17; 303 156; 304 46; 
 305 24; 306 8; 330 16; 331 12; 405 15; 
 420 25; 421 8; 

Name: M000576_A164008-101-xxx_NA_488187,75_TRUE_MDN35_FAME_Lyxose (1MEOX) (4TMS) BP
Synon: MST N: Lyxose (1MEOX) (4TMS) BP
Synon: RI: 488187,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A164008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164008-101-xxx_
Synon: MST SEL MASS: 307|217|160|103|189
Synon: METB: M000576_D-_preferred
Synon: METB N: D-Lyxopyranose
Synon: METB N: D-Lyxose mixture of anomers
Synon: METB N: Lyxose
Synon: METB CAS: 1114-34-7
Synon: METB KEGG: C00476
Synon: METB InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1
Synon: METB InChIKey: PYMYPHUHKUWMLA-UOWFLXDJSA-N
Synon: METB CLASS: Sugar (Pentose, aldose)
Synon: METB: M000576_DL-_correct
Synon: METB N: D-Lyxopyranose
Synon: METB N: D-Lyxose mixture of anomers
Synon: METB N: Lyxose
Synon: METB KEGG: C00652
Synon: METB InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2
Synon: METB InChIKey: PYMYPHUHKUWMLA-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Pentose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/71aa498f-defe-4789-b72d-042dbefecc50.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H45NO5Si4
MW: 467,896
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 806
Num Peaks: 142
 70 10; 71 8; 72 28; 76 6; 77 5; 
 82 3; 83 2; 84 3; 85 6; 86 4; 
 87 8; 88 6; 89 122; 90 10; 91 5; 
 98 2; 99 6; 100 46; 101 29; 102 22; 
 103 1000; 104 96; 105 55; 106 3; 111 2; 
 112 2; 113 7; 114 6; 115 9; 116 10; 
 117 93; 118 10; 119 15; 120 2; 126 4; 
 127 5; 128 3; 129 87; 130 19; 131 45; 
 132 8; 133 111; 134 15; 135 9; 140 2; 
 141 1; 142 5; 143 16; 144 2; 145 10; 
 146 2; 150 4; 151 2; 157 9; 158 7; 
 159 6; 160 108; 161 28; 162 6; 163 16; 
 164 2; 165 1; 168 2; 172 6; 173 8; 
 174 14; 175 13; 176 2; 177 6; 178 1; 
 186 1; 187 1; 188 3; 189 161; 190 31; 
 191 43; 192 6; 193 3; 198 2; 200 5; 
 201 5; 202 2; 203 8; 204 32; 205 55; 
 206 12; 207 8; 208 1; 214 6; 215 4; 
 216 8; 217 547; 218 111; 219 51; 220 7; 
 221 10; 222 2; 223 1; 228 1; 229 2; 
 230 3; 231 7; 232 6; 233 47; 234 14; 
 235 6; 236 1; 240 3; 242 1; 244 1; 
 246 2; 247 1; 248 4; 249 1; 256 6; 
 257 2; 262 15; 263 3; 264 1; 274 4; 
 275 1; 277 69; 278 19; 279 10; 280 2; 
 288 2; 291 6; 292 2; 293 1; 303 2; 
 304 2; 305 5; 306 5; 307 239; 308 61; 
 309 40; 310 11; 311 3; 319 2; 320 1; 
 330 1; 337 1; 

Name: M000000_A164009-101-xxx_NA_528700,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 528700,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A164009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164009-101-xxx_
Synon: MST SEL MASS: 158|255|226|103|387
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0c5f39f8-6ad5-4050-90ba-82472eba3290.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 807
Num Peaks: 76
 70 33; 71 48; 76 68; 77 259; 78 20; 
 79 49; 81 368; 82 34; 83 29; 84 61; 
 85 33; 87 38; 88 14; 89 106; 93 5; 
 94 14; 96 130; 97 31; 98 14; 99 44; 
 101 258; 102 22; 103 771; 104 57; 105 31; 
 106 14; 110 384; 111 36; 113 56; 114 17; 
 115 43; 116 64; 117 134; 118 14; 119 15; 
 127 54; 128 7; 129 440; 130 47; 131 255; 
 132 15; 133 242; 134 109; 135 14; 142 135; 
 143 75; 145 8; 151 19; 152 50; 154 15; 
 155 138; 156 28; 157 652; 158 1000; 159 140; 
 160 34; 166 166; 169 60; 170 83; 171 69; 
 182 43; 184 32; 186 148; 189 154; 194 95; 
 204 56; 217 69; 219 33; 226 175; 231 49; 
 240 18; 242 24; 245 54; 255 260; 256 54; 
 387 40; 

Name: M000577_A164010-101-xxx_NA_478361,56_TRUE_MDN35_FAME_Propane, 1,3-diamino- (4TMS)
Synon: MST N: Propane, 1,3-diamino- (4TMS)
Synon: RI: 478361,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A164010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164010-101-xxx_
Synon: MST SEL MASS: 174|172|259|201|160
Synon: METB: M000577_no_preferred
Synon: METB N: 1,3-Diaminopropane
Synon: METB N: 1,3-Propanediamine
Synon: METB N: Propane, 1,3-diamino-
Synon: METB N: propane-1,3-diamine
Synon: METB N: tn
Synon: METB N: trimethylenediamine
Synon: METB CAS: 109-76-2
Synon: METB KEGG: C00986
Synon: METB InChI: InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
Synon: METB InChIKey: XFNJVJPLKCPIBV-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Poly)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4a3bce36-18b5-4687-ae23-89a67546a667.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H42N2Si4
MW: 362,850
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 808
Num Peaks: 107
 70 26; 71 31; 72 55; 76 10; 81 12; 
 82 7; 83 17; 84 19; 85 29; 86 614; 
 87 63; 88 28; 89 7; 96 5; 97 12; 
 98 19; 99 18; 100 295; 101 50; 102 94; 
 103 22; 104 5; 105 5; 110 3; 111 6; 
 112 21; 113 23; 114 40; 115 26; 116 55; 
 117 52; 118 11; 119 6; 120 1; 124 1; 
 125 5; 126 7; 127 5; 128 81; 129 34; 
 130 264; 131 74; 132 37; 133 10; 134 2; 
 135 3; 140 1; 141 2; 142 6; 143 5; 
 144 20; 145 8; 146 55; 154 2; 156 9; 
 157 4; 158 37; 159 16; 160 444; 161 74; 
 162 35; 163 5; 164 2; 170 21; 171 19; 
 172 493; 173 115; 174 1000; 175 180; 176 81; 
 177 12; 178 2; 179 4; 184 3; 185 13; 
 186 165; 187 36; 188 31; 189 7; 190 4; 
 191 3; 192 4; 198 2; 199 3; 200 4; 
 201 351; 202 79; 203 33; 204 6; 205 2; 
 215 1; 216 2; 217 3; 218 2; 219 1; 
 229 1; 231 1; 243 2; 244 2; 257 3; 
 259 25; 260 7; 261 4; 262 1; 273 2; 
 287 1; 347 3; 

Name: M000000_A164011-101-xxx_NA_479347,59_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 479347,59
Synon: RI MDN35 FAME: PRED
Synon: MST: A164011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164011-101-xxx_
Synon: MST SEL MASS: 174|172|259|201|160
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/54393226-6661-4c43-a5a0-d814dc5284ee.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H35NO2Si3
MW: 321,679
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 809
Num Peaks: 100
 85 25; 86 1000; 87 100; 88 43; 89 4; 
 96 1; 97 1; 98 23; 99 16; 100 462; 
 101 66; 102 69; 103 20; 104 5; 105 1; 
 110 1; 111 2; 112 34; 113 26; 114 55; 
 115 32; 116 79; 117 76; 118 16; 119 6; 
 120 1; 121 1; 122 1; 123 1; 124 1; 
 125 1; 126 10; 127 6; 128 148; 129 40; 
 130 295; 131 79; 132 43; 133 7; 134 2; 
 140 1; 141 1; 142 7; 143 5; 144 29; 
 145 9; 146 69; 154 1; 156 8; 157 5; 
 158 33; 159 7; 160 721; 161 118; 162 52; 
 163 5; 164 1; 170 11; 171 6; 172 325; 
 173 119; 174 987; 175 204; 176 86; 177 10; 
 178 1; 183 1; 184 3; 185 8; 186 240; 
 187 47; 188 34; 189 7; 190 4; 191 2; 
 192 1; 193 1; 194 1; 199 1; 200 5; 
 201 432; 202 100; 203 45; 204 8; 205 1; 
 215 1; 216 1; 217 2; 218 1; 243 1; 
 244 1; 257 1; 259 22; 260 6; 261 3; 
 273 3; 274 1; 275 1; 287 2; 347 2; 

Name: M000000_A164012-101-xxx_NA_576420,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 576420,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A164012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164012-101-xxx_
Synon: MST SEL MASS: 105|116|178|163|233
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1eff3f3c-ed50-400c-82dc-4b906fa4079d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
MW: 233,000
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 810
Num Peaks: 90
 85 58; 86 44; 87 80; 88 109; 89 759; 
 90 83; 91 49; 92 4; 93 10; 94 3; 
 95 3; 96 4; 97 12; 98 2; 99 20; 
 100 51; 101 14; 102 20; 103 246; 104 617; 
 105 1000; 106 85; 107 14; 109 14; 111 3; 
 112 1; 113 5; 114 44; 115 97; 116 642; 
 117 110; 118 7; 119 28; 120 7; 121 13; 
 122 1; 127 2; 128 1; 129 24; 130 24; 
 131 19; 132 10; 133 13; 134 6; 135 101; 
 136 12; 137 11; 139 1; 143 7; 144 57; 
 145 27; 146 113; 150 2; 159 4; 160 17; 
 161 28; 162 41; 163 570; 164 88; 165 22; 
 174 78; 175 11; 176 16; 177 656; 178 789; 
 179 142; 180 31; 181 2; 188 47; 189 11; 
 190 29; 191 5; 192 1; 193 1; 196 1; 
 201 2; 202 3; 203 5; 204 205; 205 51; 
 206 9; 216 1; 218 69; 219 10; 220 3; 
 232 6; 233 553; 234 102; 235 28; 473 1; 

Name: M000965_A164013-101-xxx_NA_538465_PRED_MDN35_FAME_Decanoic acid, 3-hydroxy- (2TMS)
Synon: MST N: Decanoic acid, 3-hydroxy- (2TMS)
Synon: RI: 538465
Synon: RI MDN35 FAME: PRED
Synon: MST: A164013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000965_DL-_correct
Synon: METB N: ()-3-Hydroxydecanoic acid
Synon: METB N: 3-hydroxydecanoic acid
Synon: METB N: Decanoic acid, 3-hydroxy-
Synon: METB N: DL-beta-hydroxycapric acid
Synon: METB CAS: 5561-87-5
Synon: METB InChI: InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)
Synon: METB InChIKey: FYSSBMZUBSBFJL-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b9e3fb1d-bd5d-4654-96d3-7c5916f08659.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H36O3Si2
MW: 332,627
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 811
Num Peaks: 72
 70 151; 71 114; 72 270; 76 194; 77 156; 
 81 157; 83 179; 85 103; 87 72; 89 56; 
 91 75; 93 59; 95 95; 96 35; 97 89; 
 99 111; 101 609; 102 77; 103 549; 104 55; 
 105 69; 107 47; 109 71; 111 161; 112 29; 
 115 155; 116 120; 118 133; 119 91; 130 329; 
 131 330; 133 561; 134 96; 135 129; 139 12; 
 143 266; 150 58; 153 41; 159 37; 169 23; 
 171 48; 173 81; 175 39; 185 37; 187 26; 
 189 528; 190 99; 191 232; 201 843; 202 144; 
 203 61; 204 186; 205 31; 214 71; 217 159; 
 227 80; 230 11; 233 1000; 234 206; 235 96; 
 242 22; 243 16; 260 7; 263 13; 275 249; 
 276 61; 277 24; 301 56; 302 18; 317 165; 
 318 46; 319 23; 

Name: M000966_A164014-101-xxx_NA_550061,88_TRUE_MDN35_FAME_Acetic acid, 4-hydroxyphenyl- (2TMS)
Synon: MST N: Acetic acid, 4-hydroxyphenyl- (2TMS)
Synon: RI: 550061,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A164014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000966_NA_correct
Synon: METB N: (4-hydroxyphenyl)acetic acid
Synon: METB N: (o-hydroxyphenyl)acetic acid
Synon: METB N: 3-(Acetylamino)-4-hydroxy-5-nitrobenzenesulfonic acid
Synon: METB N: 4-carboxymethylphenol
Synon: METB N: 4-hydroxybenzeneacetic acid
Synon: METB N: 4-Hydroxyphenylacetate
Synon: METB N: 4-hydroxyphenylacetic acid
Synon: METB N: 4-Hydroxyphenylacetic acid
Synon: METB N: Acetic acid, 4-hydroxyphenyl-
Synon: METB CAS: 156-38-7
Synon: METB KEGG: C00642
Synon: METB InChI: InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
Synon: METB InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/185cfe4e-55fe-417b-8d02-9bee1006ff24.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H24O3Si2
MW: 296,510
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 812
Num Peaks: 231
 70 15; 71 19; 72 59; 76 85; 77 132; 
 78 67; 79 39; 80 5; 81 11; 82 41; 
 83 26; 84 7; 85 29; 86 6; 87 18; 
 88 10; 89 226; 90 118; 91 82; 92 8; 
 93 16; 94 3; 95 20; 96 4; 97 6; 
 98 3; 99 9; 100 1; 101 8; 102 18; 
 103 74; 104 51; 105 95; 106 17; 107 38; 
 108 5; 109 16; 110 4; 111 7; 112 1; 
 113 2; 114 1; 115 19; 116 6; 117 93; 
 118 16; 119 41; 120 7; 121 31; 122 5; 
 123 11; 124 3; 125 2; 126 1; 127 1; 
 128 3; 129 3; 130 3; 131 41; 132 7; 
 133 167; 134 30; 135 143; 136 21; 137 29; 
 138 4; 139 2; 140 1; 141 1; 142 1; 
 143 6; 144 2; 145 28; 146 6; 150 47; 
 151 21; 152 4; 153 2; 154 1; 155 1; 
 156 1; 157 2; 158 1; 159 5; 160 3; 
 161 85; 162 21; 163 274; 164 641; 165 115; 
 166 31; 167 5; 168 1; 169 1; 170 0; 
 171 1; 172 0; 173 1; 174 1; 175 9; 
 176 5; 177 108; 178 33; 179 1000; 180 170; 
 181 50; 182 8; 183 1; 184 1; 185 0; 
 186 0; 187 0; 188 0; 189 2; 190 2; 
 191 136; 192 24; 193 33; 194 6; 195 7; 
 196 2; 197 1; 198 0; 199 0; 200 0; 
 201 0; 202 0; 203 1; 204 1; 205 4; 
 206 17; 207 11; 208 20; 209 29; 210 8; 
 211 6; 212 1; 213 1; 214 0; 215 0; 
 216 0; 217 1; 218 1; 219 3; 220 2; 
 221 7; 222 3; 223 6; 224 3; 225 46; 
 226 14; 227 5; 228 1; 229 1; 230 0; 
 231 0; 232 0; 233 1; 234 1; 235 4; 
 236 4; 237 31; 238 8; 239 4; 240 1; 
 241 0; 242 0; 243 0; 244 0; 245 0; 
 246 0; 247 1; 248 0; 249 2; 250 1; 
 251 4; 252 393; 253 144; 254 60; 255 16; 
 256 3; 257 1; 258 0; 259 0; 260 0; 
 261 0; 263 0; 264 0; 265 13; 266 6; 
 267 7; 268 2; 269 1; 270 1; 271 1; 
 272 1; 273 1; 274 1; 275 1; 276 1; 
 277 1; 278 1; 279 2; 280 3; 281 282; 
 282 72; 283 29; 284 5; 285 1; 286 1; 
 287 0; 288 0; 289 0; 294 0; 295 3; 
 296 324; 297 87; 298 37; 299 6; 300 1; 
 301 0; 302 0; 303 0; 304 0; 315 0; 
 316 0; 317 0; 318 0; 333 0; 334 0; 
 369 0; 

Name: M000967_A164015-101-xxx_NA_478197,78_TRUE_MDN35_FAME_Propane, 1,2-diamino- (4TMS)
Synon: MST N: Propane, 1,2-diamino- (4TMS)
Synon: RI: 478197,78
Synon: RI MDN35 FAME: TRUE
Synon: MST: A164015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000967_NA_correct
Synon: METB N: 1,2-Diaminopropane
Synon: METB N: 1,2-propanediamine
Synon: METB N: pn
Synon: METB N: Propane, 1,2-diamino-
Synon: METB N: propane-1,2-diamine
Synon: METB N: propylenediamine
Synon: METB InChI: InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3
Synon: METB InChIKey: AOHJOMMDDJHIJH-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/31e2bb11-292c-4e7e-9d0d-c682e0e59f3b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H42N2Si4
MW: 362,850
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 813
Num Peaks: 162
 71 10; 72 31; 76 3; 77 0; 82 1; 
 83 4; 86 563; 87 56; 88 28; 89 3; 
 90 1; 92 0; 98 9; 101 34; 102 36; 
 103 10; 104 2; 105 1; 106 0; 107 1; 
 108 0; 112 15; 114 26; 115 14; 116 40; 
 117 34; 118 10; 119 4; 120 1; 121 1; 
 122 0; 123 0; 124 1; 125 1; 126 7; 
 127 4; 128 73; 129 26; 130 153; 131 54; 
 132 33; 133 6; 134 2; 135 1; 136 1; 
 137 1; 138 0; 139 1; 140 1; 141 1; 
 142 5; 143 4; 144 20; 145 6; 146 48; 
 150 1; 152 0; 153 1; 154 1; 155 0; 
 156 8; 157 3; 158 28; 159 7; 160 527; 
 161 86; 162 39; 163 5; 164 2; 165 1; 
 166 1; 170 12; 171 9; 172 333; 173 106; 
 174 1000; 175 215; 176 95; 177 12; 178 3; 
 179 0; 180 1; 182 0; 183 1; 184 3; 
 185 7; 186 163; 187 40; 188 30; 189 6; 
 190 4; 191 2; 192 2; 193 2; 194 1; 
 196 0; 197 0; 198 0; 199 2; 200 5; 
 201 331; 202 90; 203 42; 204 8; 205 2; 
 206 0; 207 0; 212 0; 213 1; 214 1; 
 215 1; 216 1; 217 1; 218 2; 219 1; 
 220 0; 221 0; 227 1; 228 1; 229 1; 
 230 1; 231 1; 232 1; 233 0; 234 0; 
 235 0; 242 0; 243 2; 244 1; 245 1; 
 246 0; 247 0; 257 1; 258 0; 259 25; 
 260 8; 261 5; 262 1; 263 1; 264 0; 
 265 0; 271 1; 273 3; 274 1; 275 1; 
 276 0; 279 0; 287 2; 288 1; 289 1; 
 301 0; 345 0; 346 0; 347 3; 348 1; 
 349 1; 359 1; 360 1; 361 1; 362 1; 
 363 1; 364 1; 

Name: M000968_A164016-101-xxx_NA_514806,16_TRUE_MDN35_FAME_Aspartic acid, 3-hydroxy-, threo- (4TMS)
Synon: MST N: Aspartic acid, 3-hydroxy-, threo- (4TMS)
Synon: RI: 514806,16
Synon: RI MDN35 FAME: TRUE
Synon: MST: A164016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000968_NA_correct
Synon: METB N: (2R,3R)-2-amino-3-hydroxybutanedioic acid
Synon: METB N: (2R,3R)-2-amino-3-hydroxysuccinic acid
Synon: METB N: (3R)-3-hydroxy-D-aspartic acid
Synon: METB N: (R,R)-3-hydroxyaspartic acid
Synon: METB N: Aspartic acid, 3-hydroxy-, threo-
Synon: METB N: D-threo-3-hydroxyaspartic acid
Synon: METB N: D-threo-beta-hydroxyaspartic acid
Synon: METB N: threo-3-hydroxy-D-aspartic acid
Synon: METB N: threo-beta-hydroxy-D-aspartic acid
Synon: METB N: threo-D-3-hydroxyaspartic acid
Synon: METB KEGG: C03961
Synon: METB InChI: InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m1/s1
Synon: METB InChIKey: YYLQUHNPNCGKJQ-JCYAYHJZSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3674b3ba-fe55-49af-af7a-e5c8ab85ccb4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H39NO5Si4
MW: 437,827
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 814
Num Peaks: 307
 70 18; 71 14; 72 61; 76 19; 81 1; 
 82 3; 83 4; 84 12; 85 12; 86 32; 
 87 15; 88 5; 89 7; 90 1; 91 1; 
 94 0; 96 1; 97 2; 98 9; 99 17; 
 100 459; 101 69; 102 122; 103 63; 104 11; 
 105 11; 106 1; 107 0; 108 1; 109 0; 
 110 1; 111 1; 112 3; 113 6; 114 15; 
 115 30; 116 15; 117 37; 118 10; 119 17; 
 120 3; 121 2; 122 1; 123 0; 124 1; 
 125 1; 126 2; 127 1; 128 7; 129 8; 
 130 114; 131 77; 132 64; 133 130; 134 24; 
 135 13; 136 2; 137 1; 138 0; 139 0; 
 140 7; 141 2; 142 36; 143 12; 144 11; 
 145 6; 146 15; 150 10; 151 4; 152 1; 
 153 1; 154 1; 155 1; 156 4; 157 4; 
 158 34; 159 14; 160 11; 161 7; 162 7; 
 163 42; 164 8; 165 4; 166 1; 167 1; 
 168 1; 169 1; 170 10; 171 4; 172 29; 
 173 12; 174 22; 175 8; 176 4; 177 20; 
 178 5; 179 3; 180 1; 181 1; 182 1; 
 183 1; 184 2; 185 1; 186 3; 187 2; 
 188 58; 189 19; 190 11; 191 10; 192 3; 
 193 2; 194 1; 195 0; 196 1; 197 0; 
 198 1; 199 0; 200 4; 201 1; 202 36; 
 203 38; 204 20; 205 18; 206 6; 207 11; 
 208 3; 209 2; 210 1; 211 0; 212 1; 
 213 1; 214 7; 215 2; 216 21; 217 13; 
 218 1000; 219 219; 220 109; 221 55; 222 14; 
 223 7; 224 2; 225 1; 226 0; 227 0; 
 228 1; 229 0; 230 35; 231 10; 232 12; 
 233 4; 234 2; 235 1; 236 1; 237 1; 
 238 0; 239 1; 242 2; 243 1; 244 2; 
 245 1; 246 3; 247 1; 248 2; 249 2; 
 250 1; 251 1; 252 0; 253 0; 256 0; 
 257 0; 258 1; 259 2; 260 4; 261 2; 
 262 3; 263 1; 264 1; 265 0; 267 0; 
 268 0; 269 0; 270 0; 272 0; 274 0; 
 275 1; 276 16; 277 10; 278 5; 279 2; 
 280 1; 281 0; 283 0; 285 0; 286 0; 
 288 3; 289 1; 290 3; 291 3; 292 195; 
 293 59; 294 31; 295 7; 296 2; 297 0; 
 298 0; 299 0; 300 0; 301 0; 302 0; 
 303 1; 304 25; 305 12; 306 6; 307 2; 
 308 1; 309 0; 310 0; 311 0; 312 0; 
 313 0; 314 0; 315 0; 316 0; 317 0; 
 318 1; 319 3; 320 145; 321 47; 322 23; 
 323 5; 324 1; 325 0; 326 0; 328 0; 
 330 0; 331 0; 332 14; 333 7; 334 3; 
 335 1; 336 0; 341 0; 342 0; 343 0; 
 344 0; 345 0; 346 0; 347 0; 348 0; 
 349 0; 350 0; 351 0; 355 0; 357 0; 
 358 0; 360 0; 361 0; 362 0; 363 0; 
 364 0; 365 0; 366 0; 367 0; 376 0; 
 377 0; 378 1; 379 1; 380 0; 381 0; 
 382 0; 383 0; 392 0; 393 1; 394 10; 
 395 5; 396 3; 397 1; 398 0; 399 0; 
 400 0; 401 0; 402 0; 403 0; 404 0; 
 405 0; 406 0; 407 0; 408 0; 414 0; 
 415 0; 419 0; 420 0; 421 1; 422 17; 
 423 8; 424 4; 425 1; 426 0; 429 0; 
 431 0; 438 0; 453 0; 459 0; 460 0; 
 473 0; 579 0; 

Name: M000000_A164017-101-xxx_NA_537153,94_PRED_MDN35_FAME_D164543
Synon: MST N: D164543
Synon: RI: 537153,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A164017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 815
Num Peaks: 274
 70 24; 71 41; 72 89; 76 50; 77 50; 
 78 6; 79 38; 80 5; 81 24; 82 5; 
 83 68; 84 5; 85 95; 86 17; 87 47; 
 88 9; 89 32; 90 5; 91 9; 92 8; 
 93 207; 94 21; 95 94; 96 5; 97 14; 
 98 4; 99 68; 100 5; 101 165; 102 27; 
 103 268; 104 29; 105 39; 106 5; 107 14; 
 108 5; 109 63; 110 8; 111 91; 112 9; 
 113 41; 114 8; 115 423; 116 106; 117 485; 
 118 54; 119 50; 120 8; 121 9; 122 5; 
 123 9; 125 11; 127 36; 128 6; 129 233; 
 130 1000; 131 355; 132 86; 133 304; 134 45; 
 135 83; 136 9; 137 106; 138 12; 139 38; 
 140 5; 141 18; 142 17; 143 411; 144 57; 
 145 74; 146 27; 150 65; 151 39; 152 23; 
 153 23; 154 7; 155 41; 156 9; 157 36; 
 158 7; 159 106; 160 14; 161 12; 163 23; 
 164 5; 165 24; 166 5; 167 97; 168 15; 
 169 45; 170 8; 171 17; 172 5; 173 6; 
 174 5; 175 9; 177 15; 178 5; 179 17; 
 180 5; 181 8; 182 5; 183 66; 184 12; 
 185 18; 186 5; 187 5; 188 7; 189 86; 
 190 21; 191 92; 192 17; 193 8; 195 5; 
 196 5; 197 5; 200 5; 201 9; 203 35; 
 204 418; 205 98; 206 42; 207 9; 208 4; 
 209 9; 210 5; 211 6; 215 89; 216 24; 
 217 407; 218 196; 219 92; 220 23; 221 15; 
 222 5; 223 5; 224 5; 225 5; 229 9; 
 230 5; 231 83; 232 26; 233 15; 234 6; 
 235 6; 237 9; 238 5; 239 23; 240 5; 
 241 9; 243 14; 244 160; 245 53; 246 21; 
 247 9; 248 5; 249 5; 251 9; 253 8; 
 257 14; 258 5; 259 6; 260 5; 261 11; 
 262 5; 264 5; 265 5; 266 4; 267 18; 
 268 5; 269 8; 272 4; 273 12; 274 5; 
 275 6; 276 5; 277 8; 278 5; 288 4; 
 290 5; 291 66; 292 20; 293 14; 294 5; 
 301 5; 302 5; 303 5; 305 32; 306 11; 
 307 5; 315 5; 318 5; 319 5; 320 4; 
 321 5; 322 5; 327 5; 334 5; 335 5; 
 337 5; 339 5; 341 5; 342 5; 343 5; 
 347 21; 348 9; 349 5; 351 5; 354 5; 
 360 5; 362 6; 363 14; 364 6; 365 5; 
 372 4; 378 5; 381 5; 382 5; 383 5; 
 385 5; 387 5; 390 5; 395 5; 397 4; 
 398 11; 399 5; 400 6; 401 5; 402 4; 
 403 4; 410 5; 415 5; 423 5; 424 5; 
 437 5; 446 5; 448 5; 450 5; 456 5; 
 459 5; 461 5; 462 5; 470 5; 473 5; 
 477 5; 481 5; 486 4; 490 5; 492 5; 
 497 5; 504 5; 506 5; 508 5; 517 4; 
 518 5; 521 5; 523 4; 525 5; 541 5; 
 547 5; 549 5; 552 5; 554 5; 558 5; 
 561 5; 567 5; 568 5; 571 5; 573 5; 
 574 5; 576 5; 583 5; 590 4; 

Name: M000000_A164018-101-xxx_NA_531983,5_PRED_MDN35_FAME_5-Acetamidopentanoic-acid_1TMS
Synon: MST N: 5-Acetamidopentanoic-acid_1TMS
Synon: RI: 531983,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A164018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f561fa32-18bf-4a78-b937-4a5161a8e960.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 816
Num Peaks: 205
 70 98; 71 72; 72 561; 76 122; 77 125; 
 78 28; 79 23; 80 14; 81 28; 82 295; 
 83 69; 84 44; 85 445; 86 271; 87 154; 
 88 38; 89 41; 90 14; 91 21; 92 9; 
 93 21; 94 9; 95 17; 96 43; 97 63; 
 98 656; 99 468; 100 748; 101 110; 102 40; 
 103 17; 104 11; 105 8; 106 5; 107 3; 
 108 5; 109 5; 110 6; 111 9; 112 40; 
 113 167; 114 66; 115 21; 116 185; 117 621; 
 118 75; 119 31; 120 5; 121 5; 122 3; 
 123 14; 124 11; 125 5; 126 20; 127 9; 
 128 20; 129 102; 130 43; 131 60; 132 104; 
 133 28; 134 9; 135 9; 136 3; 137 3; 
 138 2; 139 5; 141 242; 142 37; 143 18; 
 144 52; 145 110; 146 21; 150 3; 151 3; 
 152 5; 153 3; 154 11; 156 872; 157 199; 
 158 157; 159 69; 160 20; 161 5; 162 2; 
 163 3; 164 2; 165 3; 166 3; 167 2; 
 168 3; 169 3; 170 31; 171 14; 172 28; 
 174 1000; 175 167; 176 47; 177 6; 178 3; 
 179 3; 180 3; 181 3; 182 2; 183 2; 
 184 2; 185 3; 186 6; 188 581; 189 76; 
 190 26; 191 8; 192 3; 193 6; 194 3; 
 195 3; 196 2; 197 2; 198 17; 199 8; 
 200 5; 201 5; 202 3; 203 2; 204 2; 
 205 3; 206 2; 207 12; 208 3; 209 3; 
 210 2; 211 3; 212 2; 213 5; 214 2; 
 216 258; 217 41; 218 14; 219 3; 220 2; 
 221 5; 222 2; 223 2; 224 2; 225 2; 
 226 2; 227 2; 228 2; 229 2; 230 3; 
 231 57; 232 11; 233 5; 234 2; 235 2; 
 236 2; 242 2; 243 2; 245 2; 248 2; 
 249 2; 251 2; 253 2; 255 2; 257 2; 
 262 2; 267 3; 269 2; 271 2; 281 5; 
 282 2; 283 2; 285 9; 286 2; 287 2; 
 290 3; 295 2; 299 6; 300 3; 301 2; 
 309 2; 313 3; 314 2; 320 2; 325 2; 
 327 2; 328 2; 329 2; 339 2; 341 2; 
 355 5; 356 2; 357 2; 359 6; 360 2; 
 361 2; 373 2; 374 2; 401 2; 415 2; 
 433 2; 447 2; 507 3; 508 2; 509 2; 

Name: M000000_A164019-101-xxx_NA_535281,94_PRED_MDN35_FAME_Unknown#sst-cgl-042
Synon: MST N: Unknown#sst-cgl-042
Synon: RI: 535281,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A164019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d6c63c0e-ba84-4ad6-a987-8d9a3083e749.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 817
Num Peaks: 26
 84 448; 103 335; 117 923; 126 155; 139 219; 
 152 387; 153 210; 171 155; 173 145; 174 500; 
 185 229; 189 129; 192 145; 209 129; 220 126; 
 221 323; 245 165; 257 432; 263 135; 269 116; 
 276 187; 292 268; 306 1000; 307 200; 308 197; 
 335 161; 

Name: M000000_A164020-101-xxx_NA_535281,94_PRED_MDN35_FAME_Succinyl-lactate_2TMS
Synon: MST N: Succinyl-lactate_2TMS
Synon: RI: 535281,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A164020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/00d0dd6d-9ef5-4a59-8f6c-f93b315fe02a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 818
Num Peaks: 103
 70 9; 71 11; 76 49; 77 36; 78 2; 
 79 5; 81 1; 82 10; 83 3; 84 4; 
 85 23; 86 88; 87 23; 88 9; 89 13; 
 90 1; 91 3; 93 2; 95 1; 97 2; 
 99 16; 100 4; 101 32; 102 10; 103 20; 
 104 2; 105 4; 109 1; 111 1; 113 22; 
 114 5; 115 32; 116 126; 117 211; 118 22; 
 119 13; 120 1; 127 2; 129 342; 130 90; 
 131 51; 132 8; 133 56; 134 7; 135 5; 
 143 20; 144 4; 145 25; 150 11; 151 4; 
 154 1; 156 10; 157 19; 158 2; 159 2; 
 161 2; 163 26; 164 3; 165 2; 171 28; 
 173 1000; 174 139; 175 74; 176 8; 177 3; 
 187 1; 189 3; 191 412; 192 66; 193 30; 
 194 3; 195 1; 200 1; 201 1; 202 3; 
 203 15; 204 9; 205 2; 217 166; 218 251; 
 219 252; 220 57; 221 19; 222 2; 230 1; 
 231 1; 233 12; 234 15; 235 4; 236 1; 
 244 4; 245 11; 247 113; 248 20; 249 9; 
 250 1; 261 16; 262 3; 263 1; 290 8; 
 291 1; 319 8; 320 1; 

Name: M000000_A164021-101-xxx_NA_534193,62_PRED_MDN35_FAME_Unknown#bth-pae-045
Synon: MST N: Unknown#bth-pae-045
Synon: RI: 534193,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A164021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164021-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e3293e5a-dcfc-4a8d-9f57-a485d83de421.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 819
Num Peaks: 74
 76 7; 83 47; 85 4; 86 181; 87 30; 
 88 11; 94 4; 100 195; 101 16; 102 219; 
 103 7; 104 7; 112 7; 114 18; 115 6; 
 116 181; 117 19; 118 10; 126 4; 130 63; 
 131 35; 132 20; 133 14; 144 51; 145 6; 
 146 67; 155 28; 160 22; 162 19; 172 29; 
 174 1000; 175 166; 176 96; 177 16; 178 5; 
 188 206; 189 27; 190 30; 202 18; 203 4; 
 215 5; 218 97; 219 41; 220 14; 221 5; 
 229 53; 232 82; 233 57; 234 16; 235 4; 
 242 2; 244 36; 245 45; 248 6; 250 1; 
 261 14; 262 4; 275 6; 276 2; 290 5; 
 291 3; 292 3; 302 6; 314 3; 317 6; 
 319 42; 320 9; 321 5; 328 2; 333 2; 
 334 47; 335 12; 336 5; 337 2; 

Name: M000000_A164022-101-xxx_NA_535034,56_PRED_MDN35_FAME_Unknown#bth-pae-046
Synon: MST N: Unknown#bth-pae-046
Synon: RI: 535034,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A164022-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164022-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b27a7840-5bc6-4409-b0e5-6d1af14335dc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 820
Num Peaks: 44
 70 8; 76 6; 77 6; 87 3; 100 86; 
 101 10; 102 5; 105 4; 114 23; 115 17; 
 117 13; 119 10; 122 2; 131 35; 133 121; 
 134 15; 135 10; 136 2; 137 2; 150 19; 
 180 9; 189 4; 190 7; 196 15; 198 2; 
 212 1; 252 3; 254 38; 255 6; 256 4; 
 262 6; 268 1000; 269 187; 270 131; 271 18; 
 272 5; 290 5; 342 187; 343 51; 344 34; 
 345 5; 370 50; 371 13; 372 7; 

Name: M000000_A164023-101-xxx_NA_532807,06_PRED_MDN35_FAME_2-Hydroxydodecanoic_acid_1MeO
Synon: MST N: 2-Hydroxydodecanoic_acid_1MeO
Synon: RI: 532807,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A164023-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A164023-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4b6db340-b4e1-40ac-8c7f-5e22d4d03c9a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 821
Num Peaks: 54
 70 69; 71 257; 72 20; 76 21; 79 17; 
 81 100; 82 62; 83 725; 84 65; 85 86; 
 86 10; 87 69; 89 29; 90 367; 91 18; 
 95 100; 96 54; 97 1000; 98 92; 99 15; 
 100 13; 101 20; 103 129; 104 12; 109 39; 
 110 20; 111 269; 112 26; 113 95; 114 29; 
 115 9; 123 14; 124 21; 125 18; 126 38; 
 127 153; 128 14; 129 9; 138 25; 139 6; 
 141 31; 142 7; 145 63; 152 13; 153 10; 
 156 12; 159 23; 169 14; 170 9; 171 571; 
 172 65; 173 5; 185 34; 198 13; 

Name: M000579_A165001-101-xxx_NA_495770,88_PRED_MDN35_FAME_Xylose (1MEOX) (4TMS) MP
Synon: MST N: Xylose (1MEOX) (4TMS) MP
Synon: RI: 495770,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A165001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A165001-101-xxx_
Synon: MST SEL MASS: 307|217|160|103|189
Synon: METB: M000579_L-_rare
Synon: METB N: aldehydo-L-xylose
Synon: METB N: alpha-D-xylopyranose
Synon: METB N: alpha-D-xylose
Synon: METB N: D-()-Xylose
Synon: METB N: D-(+)Xylose
Synon: METB N: D-(+)-Xylose
Synon: METB N: L(+)-Xylose
Synon: METB N: L-Xyl
Synon: METB N: L-xylo-pentose
Synon: METB N: L-xylose
Synon: METB N: Xylose
Synon: METB CAS: 609-06-3
Synon: METB KEGG: C00652
Synon: METB MAPMAN: xylose
Synon: METB InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m1/s1
Synon: METB InChIKey: PYMYPHUHKUWMLA-WISUUJSJSA-N
Synon: METB CLASS: Sugar (Pentose, aldose)
Synon: METB: M000579_DL-_correct
Synon: METB N: aldehydo-L-xylose
Synon: METB N: alpha-D-xylopyranose
Synon: METB N: alpha-D-xylose
Synon: METB N: D-()-Xylose
Synon: METB N: D-(+)Xylose
Synon: METB N: D-(+)-Xylose
Synon: METB N: L(+)-Xylose
Synon: METB N: L-Xyl
Synon: METB N: L-xylo-pentose
Synon: METB N: L-xylose
Synon: METB N: Xylose
Synon: METB KEGG: C00652
Synon: METB MAPMAN: xylose
Synon: METB InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2
Synon: METB InChIKey: PYMYPHUHKUWMLA-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Pentose, aldose)
Synon: METB: M000579_D-(+)-_preferred
Synon: METB N: aldehydo-L-xylose
Synon: METB N: alpha-D-xylopyranose
Synon: METB N: alpha-D-xylose
Synon: METB N: D-()-Xylose
Synon: METB N: D-(+)Xylose
Synon: METB N: D-(+)-Xylose
Synon: METB N: L(+)-Xylose
Synon: METB N: L-Xyl
Synon: METB N: L-xylo-pentose
Synon: METB N: L-xylose
Synon: METB N: Xylose
Synon: METB CAS: 58-86-6
Synon: METB KEGG: C00181
Synon: METB MAPMAN: xylose
Synon: METB InChI: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1
Synon: METB InChIKey: SRBFZHDQGSBBOR-LECHCGJUSA-N
Synon: METB CLASS: Sugar (Pentose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f71c5d3e-3d79-4658-842b-f3d61bdfd29d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H45NO5Si4
MW: 467,896
CAS#: 56196-07-7
Comment: consensus spectrum of 17 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 824
Num Peaks: 105
 70 13; 71 26; 72 38; 76 13; 77 38; 
 83 28; 84 7; 85 19; 86 9; 87 12; 
 88 9; 89 131; 90 13; 91 26; 98 6; 
 99 13; 100 51; 101 40; 102 28; 103 1000; 
 104 93; 105 59; 106 3; 111 4; 112 8; 
 113 11; 114 10; 115 19; 116 14; 117 117; 
 118 12; 119 22; 126 5; 127 6; 128 6; 
 129 103; 130 21; 131 57; 132 10; 133 130; 
 134 18; 135 11; 140 6; 141 7; 142 7; 
 143 27; 144 3; 145 13; 150 5; 151 3; 
 157 14; 158 8; 159 17; 160 93; 161 26; 
 162 5; 163 20; 164 4; 168 4; 172 6; 
 173 8; 174 12; 175 14; 176 4; 177 8; 
 189 137; 190 27; 191 41; 192 8; 193 5; 
 200 6; 201 5; 203 10; 204 39; 205 59; 
 206 15; 207 19; 214 6; 215 11; 217 574; 
 218 112; 219 53; 220 9; 221 17; 231 19; 
 232 9; 233 48; 234 14; 235 7; 246 4; 
 248 6; 256 5; 262 18; 263 5; 274 5; 
 277 56; 278 18; 279 10; 291 6; 305 9; 
 306 6; 307 225; 308 63; 309 35; 310 7; 

Name: M000000_A165002-101-xxx_NA_536296,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 536296,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A165002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A165002-101-xxx_
Synon: MST SEL MASS: 315|200|216|172|330
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/439bb8c9-d79c-440f-819b-1873ae7cbc2f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 825
Num Peaks: 171
 72 193; 81 50; 82 76; 84 42; 86 134; 
 87 42; 88 25; 89 101; 90 50; 93 101; 
 94 34; 97 25; 100 613; 101 76; 102 67; 
 103 50; 105 34; 107 50; 109 50; 110 76; 
 112 143; 114 303; 115 42; 121 25; 122 25; 
 125 25; 126 160; 128 50; 130 277; 131 202; 
 132 92; 133 311; 135 67; 137 25; 138 25; 
 140 134; 141 42; 142 311; 143 50; 144 42; 
 146 143; 150 42; 152 25; 153 67; 154 42; 
 155 34; 157 50; 158 59; 159 34; 160 92; 
 161 59; 163 109; 164 210; 165 84; 167 42; 
 170 50; 171 34; 172 529; 173 118; 174 227; 
 178 42; 179 252; 181 25; 185 25; 186 92; 
 187 34; 188 25; 193 34; 194 25; 198 59; 
 199 42; 200 1000; 201 269; 202 92; 203 25; 
 211 25; 213 67; 214 42; 215 25; 216 151; 
 217 92; 218 25; 220 34; 225 50; 227 59; 
 236 25; 241 25; 243 67; 245 25; 249 25; 
 252 134; 253 67; 254 25; 268 67; 270 25; 
 271 59; 272 34; 281 59; 285 25; 289 25; 
 296 76; 298 42; 301 50; 302 50; 305 25; 
 310 25; 311 34; 313 25; 314 34; 315 588; 
 316 185; 317 101; 321 34; 329 42; 330 67; 
 331 25; 337 25; 338 59; 342 25; 345 59; 
 346 34; 347 25; 354 25; 357 25; 359 25; 
 364 25; 365 25; 366 34; 367 34; 371 42; 
 376 25; 377 34; 378 25; 382 34; 386 25; 
 390 25; 391 25; 393 25; 394 25; 407 25; 
 409 34; 412 42; 417 34; 418 25; 419 25; 
 424 25; 435 25; 436 42; 440 34; 441 25; 
 448 25; 453 42; 462 25; 463 25; 480 25; 
 483 25; 484 42; 495 25; 498 25; 499 34; 
 507 25; 511 25; 513 25; 522 25; 533 25; 
 543 25; 545 42; 546 34; 549 25; 557 25; 
 563 25; 

Name: M001186_A165003-101-xxx_NA_526082,88_TRUE_MDN35_FAME_Arabinonic acid-1,4-lactone (3TMS)
Synon: MST N: Arabinonic acid-1,4-lactone (3TMS)
Synon: RI: 526082,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A165003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A165003-101-xxx_
Synon: MST SEL MASS: 117|246|259|231|189
Synon: METB: M001186_NA_correct
Synon: METB N: (3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one
Synon: METB N: 1,4-D-Arabinonolactone
Synon: METB N: Arabinonic acid-1,4-lactone
Synon: METB N: D-Arabinonic acid, gamma-lactone
Synon: METB N: D-arabinono-1,4-lactone
Synon: METB N: D-Arabonolactone
Synon: METB KEGG: C00652
Synon: METB InChI: InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m1/s1
Synon: METB InChIKey: CUOKHACJLGPRHD-JJYYJPOSSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ec088f44-df20-4d60-8e9a-7a049a06adf6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H32O5Si3
MW: 364,658
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 826
Num Peaks: 114
 70 32; 71 47; 72 87; 77 80; 79 316; 
 83 197; 84 59; 85 50; 86 19; 87 48; 
 88 17; 89 235; 94 4; 95 45; 98 60; 
 99 72; 100 43; 101 146; 102 406; 103 324; 
 104 40; 108 2; 111 23; 113 42; 114 8; 
 115 57; 116 36; 117 1000; 118 110; 119 85; 
 125 3; 129 134; 130 317; 131 149; 132 32; 
 133 424; 134 47; 136 5; 138 2; 141 5; 
 142 9; 143 62; 144 9; 145 18; 150 23; 
 155 259; 156 57; 157 42; 158 6; 160 4; 
 161 4; 163 9; 164 4; 170 3; 171 3; 
 173 4; 175 5; 176 6; 177 11; 183 2; 
 185 32; 188 38; 189 278; 190 62; 191 53; 
 196 2; 199 59; 200 38; 201 3; 203 108; 
 204 287; 205 65; 206 27; 212 49; 215 242; 
 216 41; 217 331; 218 63; 219 28; 220 7; 
 221 37; 222 3; 229 2; 230 19; 231 238; 
 232 45; 233 33; 234 6; 235 3; 236 2; 
 243 4; 246 229; 247 33; 249 4; 259 105; 
 260 17; 261 10; 274 13; 275 6; 276 2; 
 278 4; 291 3; 307 2; 312 2; 330 2; 
 332 4; 349 15; 350 4; 351 3; 364 59; 
 365 7; 366 4; 382 23; 500 2; 

Name: M000000_A165004-101-xxx_NA_533665,69_PRED_MDN35_FAME_NA165004 (classified unknown)
Synon: MST N: NA165004 (classified unknown)
Synon: RI: 533665,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A165004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A165004-101-xxx_
Synon: MST SEL MASS: 245|231|335|423|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f634fd6e-ba32-4f6a-bcfc-1f3994a137d0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 827
Num Peaks: 40
 83 232; 89 62; 97 124; 101 97; 103 174; 
 115 39; 117 195; 129 110; 131 104; 133 255; 
 143 39; 159 33; 163 46; 175 23; 189 160; 
 191 50; 204 27; 205 137; 206 29; 207 27; 
 215 33; 217 168; 218 27; 219 58; 221 62; 
 231 323; 232 71; 233 31; 245 1000; 246 197; 
 247 91; 258 23; 259 31; 292 17; 305 27; 
 307 10; 333 42; 335 66; 336 17; 423 15; 

Name: M000576_A165006-101-xxx_NA_498323,69_TRUE_MDN35_FAME_Lyxose (1MEOX) (4TMS) MP
Synon: MST N: Lyxose (1MEOX) (4TMS) MP
Synon: RI: 498323,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A165006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A165006-101-xxx_
Synon: MST SEL MASS: 307|217|160|103|189
Synon: METB: M000576_D-_preferred
Synon: METB N: D-Lyxopyranose
Synon: METB N: D-Lyxose mixture of anomers
Synon: METB N: Lyxose
Synon: METB CAS: 1114-34-7
Synon: METB KEGG: C00476
Synon: METB InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1
Synon: METB InChIKey: PYMYPHUHKUWMLA-UOWFLXDJSA-N
Synon: METB CLASS: Sugar (Pentose, aldose)
Synon: METB: M000576_DL-_correct
Synon: METB N: D-Lyxopyranose
Synon: METB N: D-Lyxose mixture of anomers
Synon: METB N: Lyxose
Synon: METB KEGG: C00652
Synon: METB InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2
Synon: METB InChIKey: PYMYPHUHKUWMLA-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Pentose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ff2df785-8005-40c0-afc7-138b9b2d208b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H45NO5Si4
MW: 467,896
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 828
Num Peaks: 171
 70 7; 71 4; 76 5; 77 3; 82 4; 
 83 2; 84 2; 85 6; 86 9; 87 8; 
 88 6; 89 77; 90 7; 91 4; 94 2; 
 98 3; 99 7; 100 33; 101 27; 102 19; 
 103 1000; 104 106; 105 75; 106 6; 107 2; 
 111 2; 112 4; 113 9; 114 21; 115 15; 
 116 11; 117 94; 118 11; 119 15; 120 2; 
 126 5; 127 7; 128 8; 129 82; 130 20; 
 131 44; 132 9; 133 119; 134 16; 135 11; 
 140 3; 141 3; 142 9; 143 22; 144 4; 
 145 18; 150 5; 151 3; 152 1; 154 1; 
 156 2; 157 6; 158 15; 159 6; 160 155; 
 161 32; 162 9; 163 25; 164 4; 165 2; 
 167 1; 168 11; 169 3; 170 2; 172 5; 
 173 10; 174 15; 175 16; 176 3; 177 5; 
 184 2; 185 1; 186 2; 187 2; 188 2; 
 189 183; 190 37; 191 56; 192 9; 193 4; 
 198 8; 199 1; 200 4; 201 6; 202 2; 
 203 5; 204 32; 205 58; 206 13; 207 9; 
 208 2; 214 2; 215 4; 216 23; 217 635; 
 218 140; 219 64; 220 9; 221 13; 222 3; 
 223 2; 228 3; 229 2; 230 3; 231 12; 
 232 7; 233 38; 234 31; 235 8; 236 2; 
 240 3; 241 1; 242 8; 243 3; 244 3; 
 246 3; 247 1; 248 5; 249 1; 256 9; 
 257 7; 258 3; 259 1; 260 1; 262 16; 
 263 4; 264 1; 265 1; 272 3; 273 1; 
 274 9; 275 2; 276 2; 277 78; 278 24; 
 279 11; 280 2; 288 6; 289 2; 290 2; 
 291 7; 292 2; 293 1; 305 3; 306 4; 
 307 279; 308 80; 309 52; 310 8; 311 2; 
 316 2; 317 1; 318 2; 319 2; 320 1; 
 330 4; 331 4; 332 2; 333 1; 346 1; 
 362 5; 363 2; 364 2; 421 1; 436 1; 
 467 1; 

Name: M000953_A165008-101-xxx_NA_589528,31_TRUE_MDN35_FAME_Imidazole-4-acetic acid (2TMS)
Synon: MST N: Imidazole-4-acetic acid (2TMS)
Synon: RI: 589528,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A165008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A165008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000953_NA_correct
Synon: METB N: 1H-imidazol-4-ylacetic acid
Synon: METB N: 1H-Imidazole-4-acetic acid
Synon: METB N: 4(5)-Imidazoleacetate
Synon: METB N: 4-Imidazoleacetate
Synon: METB N: imidazol-4-ylacetic acid
Synon: METB N: Imidazole-4-acetate
Synon: METB N: Imidazole-4-acetic acid
Synon: METB N: Imidazoleacetic acid
Synon: METB KEGG: C02835
Synon: METB InChI: InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)
Synon: METB InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5a4f73be-4967-411f-9b40-0f336dac8c4c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H22N2O2Si2
MW: 270,476
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 829
Num Peaks: 179
 70 192; 71 96; 72 289; 76 68; 77 115; 
 78 16; 79 42; 80 63; 81 66; 82 45; 
 83 301; 84 718; 85 183; 86 72; 87 25; 
 88 6; 89 6; 91 2; 92 5; 93 12; 
 94 16; 95 26; 96 42; 97 46; 98 106; 
 99 54; 100 61; 101 25; 102 12; 103 17; 
 104 2; 105 7; 106 8; 107 8; 108 12; 
 109 26; 110 97; 111 255; 112 236; 113 48; 
 114 31; 115 17; 116 29; 117 35; 118 7; 
 119 7; 120 16; 121 13; 122 6; 123 15; 
 124 25; 125 18; 126 69; 127 98; 128 33; 
 129 12; 130 41; 131 48; 132 16; 133 34; 
 134 6; 135 8; 136 2; 137 69; 138 172; 
 139 75; 140 21; 141 9; 142 93; 143 40; 
 144 13; 145 5; 146 3; 150 5; 151 62; 
 152 53; 153 661; 154 329; 155 93; 156 26; 
 157 24; 158 12; 159 3; 160 1; 161 1; 
 163 0; 164 0; 165 2; 166 1; 167 24; 
 168 12; 169 9; 170 53; 171 27; 172 10; 
 173 3; 174 1; 175 0; 178 0; 179 3; 
 180 177; 181 83; 182 33; 183 100; 184 580; 
 185 134; 186 53; 187 8; 188 2; 190 0; 
 193 5; 194 2; 195 7; 196 5; 197 9; 
 198 44; 199 77; 200 29; 201 9; 202 4; 
 203 2; 204 1; 205 1; 207 0; 208 0; 
 209 3; 210 5; 211 701; 212 162; 213 64; 
 214 11; 215 2; 216 1; 217 2; 218 3; 
 219 2; 220 2; 222 1; 223 2; 224 2; 
 225 350; 226 1000; 227 316; 228 107; 229 22; 
 230 4; 231 1; 232 0; 233 0; 241 4; 
 242 2; 243 2; 244 1; 245 1; 246 1; 
 247 1; 248 1; 253 1; 254 4; 255 512; 
 256 118; 257 49; 258 8; 259 3; 260 1; 
 269 13; 270 434; 271 103; 272 42; 273 7; 
 274 1; 287 0; 288 0; 303 0; 408 0; 
 470 0; 502 0; 516 0; 568 0; 

Name: M000969_A165009-101-xxx_NA_542611,62_PRED_MDN35_FAME_Morpholine, N-(3-aminopropyl)- (2TMS)
Synon: MST N: Morpholine, N-(3-aminopropyl)- (2TMS)
Synon: RI: 542611,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A165009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A165009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000969_NA_correct
Synon: METB N: 3-Morpholin-4-yl-propylamine
Synon: METB N: 3-Morpholinopropylamine
Synon: METB N: Morpholine, N-(3-aminopropyl)-
Synon: METB N: N-(3-Aminopropyl)-morpholine
Synon: METB CAS: 123-00-2
Synon: METB InChI: InChI=1S/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2
Synon: METB InChIKey: UIKUBYKUYUSRSM-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9ca6902b-0e7d-47eb-ad2a-6283363344e1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H32N2OSi2
MW: 288,577
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 830
Num Peaks: 256
 70 252; 71 112; 72 139; 76 2; 80 2; 
 82 162; 83 85; 84 88; 85 101; 86 457; 
 87 65; 88 34; 89 3; 90 8; 96 83; 
 97 143; 98 196; 99 35; 100 1000; 101 97; 
 102 94; 103 15; 105 10; 107 6; 108 2; 
 109 1; 111 4; 112 852; 113 100; 114 98; 
 115 30; 116 37; 117 33; 118 6; 119 3; 
 120 2; 122 6; 124 2; 126 80; 127 892; 
 128 124; 129 49; 130 233; 131 72; 132 15; 
 133 4; 138 4; 139 3; 140 3; 141 4; 
 143 6; 144 15; 146 18; 151 1; 152 1; 
 153 9; 154 6; 155 7; 156 5; 157 8; 
 158 17; 159 2; 160 223; 161 32; 162 22; 
 166 3; 172 215; 173 34; 174 157; 175 22; 
 176 13; 177 6; 183 6; 184 8; 185 8; 
 186 113; 187 8; 188 16; 189 13; 191 2; 
 195 9; 197 2; 198 2; 200 3; 201 23; 
 203 1; 209 7; 210 3; 212 2; 213 2; 
 214 3; 219 3; 232 4; 235 1; 238 2; 
 239 3; 240 2; 241 4; 242 2; 246 1; 
 247 6; 248 6; 249 8; 251 9; 252 7; 
 253 1; 254 6; 255 6; 257 3; 259 2; 
 266 2; 268 4; 269 1; 272 9; 273 26; 
 274 1; 278 7; 281 2; 282 2; 284 2; 
 289 2; 291 2; 293 10; 295 6; 296 2; 
 297 4; 300 6; 301 2; 303 3; 306 4; 
 310 1; 312 2; 313 1; 317 6; 321 5; 
 322 7; 323 1; 324 5; 325 1; 326 5; 
 327 1; 329 6; 331 1; 334 1; 339 1; 
 340 1; 343 8; 349 2; 350 2; 352 8; 
 353 3; 357 3; 358 6; 359 2; 361 2; 
 363 7; 364 7; 366 3; 367 3; 368 5; 
 371 8; 377 2; 378 3; 379 2; 382 2; 
 386 1; 387 4; 390 8; 392 1; 394 8; 
 395 1; 402 2; 405 6; 407 6; 410 3; 
 411 17; 412 6; 413 4; 414 11; 419 4; 
 422 10; 423 2; 428 1; 430 2; 435 1; 
 441 2; 445 10; 446 2; 451 3; 453 14; 
 455 10; 456 10; 457 1; 461 1; 464 1; 
 467 6; 468 6; 469 2; 471 2; 475 5; 
 476 1; 481 8; 482 1; 486 6; 487 2; 
 489 2; 491 6; 492 14; 493 13; 495 2; 
 496 12; 497 2; 498 13; 502 2; 503 2; 
 506 2; 508 9; 511 12; 512 4; 515 2; 
 516 5; 518 6; 519 1; 522 7; 525 8; 
 526 1; 527 2; 533 2; 534 2; 537 16; 
 538 3; 539 1; 542 1; 543 3; 546 1; 
 550 5; 553 18; 555 2; 559 5; 563 3; 
 564 1; 565 4; 569 2; 571 1; 573 1; 
 576 6; 578 1; 579 6; 585 1; 586 2; 
 588 1; 589 2; 594 5; 595 9; 599 4; 
 600 8; 

Name: M000000_A165011-101-xxx_NA_541519,06_PRED_MDN35_FAME_D165453
Synon: MST N: D165453
Synon: RI: 541519,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A165011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A165011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/db2fe4cb-526c-491f-ba3a-67fb35d7b1ed.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 831
Num Peaks: 88
 71 5; 72 39; 76 13; 77 11; 78 2; 
 79 4; 81 20; 83 46; 84 7; 85 5; 
 87 2; 89 15; 95 8; 97 3; 99 9; 
 101 41; 102 11; 103 197; 104 14; 105 7; 
 111 6; 113 6; 115 127; 116 26; 117 1000; 
 118 95; 119 36; 127 4; 129 92; 130 4; 
 131 58; 132 43; 133 63; 141 7; 143 12; 
 145 17; 154 2; 155 43; 156 5; 157 25; 
 158 3; 159 6; 161 25; 162 4; 169 4; 
 171 3; 173 4; 177 3; 183 3; 185 2; 
 190 10; 191 4; 203 8; 221 17; 222 2; 
 223 2; 229 5; 230 2; 231 19; 243 5; 
 245 59; 246 77; 247 14; 248 5; 257 46; 
 258 5; 273 2; 276 3; 305 55; 306 10; 
 307 4; 319 3; 331 6; 333 2; 335 4; 
 336 18; 337 3; 347 23; 348 5; 386 2; 
 390 2; 408 25; 409 8; 410 4; 411 2; 
 457 2; 481 2; 551 2; 

Name: M000000_A165012-101-xxx_NA_538045,19_PRED_MDN35_FAME_Unknown#bth-pae-002
Synon: MST N: Unknown#bth-pae-002
Synon: RI: 538045,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A165012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A165012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/91b996ea-d237-4bbd-a5b0-ab9418a5222b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 832
Num Peaks: 66
 70 10; 76 24; 77 26; 83 13; 87 7; 
 88 7; 89 23; 90 6; 91 6; 93 39; 
 100 156; 101 94; 102 14; 103 48; 106 2; 
 107 5; 108 30; 109 8; 111 5; 113 8; 
 114 11; 115 51; 116 33; 119 16; 121 6; 
 122 1; 127 6; 128 10; 130 34; 133 23; 
 134 7; 140 23; 141 10; 142 37; 143 21; 
 154 7; 156 14; 157 12; 159 12; 168 4; 
 170 5; 172 6; 173 21; 181 3; 185 20; 
 186 137; 187 27; 188 11; 190 53; 191 13; 
 198 4; 199 5; 200 57; 212 2; 213 13; 
 214 12; 216 1000; 217 173; 218 54; 227 4; 
 229 16; 231 518; 232 90; 259 12; 260 1; 
 319 3; 

Name: M000000_A165013-101-xxx_NA_538882,19_PRED_MDN35_FAME_Unknown#sst-cgl-044
Synon: MST N: Unknown#sst-cgl-044
Synon: RI: 538882,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A165013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A165013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/636f48a4-3af2-4712-bd61-2cd2d9ae72af.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 833
Num Peaks: 16
 116 87; 132 61; 189 111; 191 889; 192 175; 
 204 881; 205 156; 206 89; 217 1000; 218 135; 
 260 50; 291 67; 333 46; 388 37; 455 35; 
 531 35; 

Name: M000000_A165014-101-xxx_NA_537700,19_PRED_MDN35_FAME_Unknown#sst-cgl-043
Synon: MST N: Unknown#sst-cgl-043
Synon: RI: 537700,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A165014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A165014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9fbec390-6606-483b-921e-c51715dcc90c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 834
Num Peaks: 11
 102 112; 130 232; 144 1000; 145 102; 160 82; 
 172 85; 200 123; 218 234; 245 107; 290 89; 
 306 82; 

Name: M000579_A166001-101-xxx_NA_500236,69_PRED_MDN35_FAME_Xylose (1MEOX) (4TMS) BP
Synon: MST N: Xylose (1MEOX) (4TMS) BP
Synon: RI: 500236,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A166001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A166001-101-xxx_
Synon: MST SEL MASS: 307|217|160|103|189
Synon: METB: M000579_L-_rare
Synon: METB N: aldehydo-L-xylose
Synon: METB N: alpha-D-xylopyranose
Synon: METB N: alpha-D-xylose
Synon: METB N: D-()-Xylose
Synon: METB N: D-(+)Xylose
Synon: METB N: D-(+)-Xylose
Synon: METB N: L(+)-Xylose
Synon: METB N: L-Xyl
Synon: METB N: L-xylo-pentose
Synon: METB N: L-xylose
Synon: METB N: Xylose
Synon: METB CAS: 609-06-3
Synon: METB KEGG: C00652
Synon: METB MAPMAN: xylose
Synon: METB InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m1/s1
Synon: METB InChIKey: PYMYPHUHKUWMLA-WISUUJSJSA-N
Synon: METB CLASS: Sugar (Pentose, aldose)
Synon: METB: M000579_DL-_correct
Synon: METB N: aldehydo-L-xylose
Synon: METB N: alpha-D-xylopyranose
Synon: METB N: alpha-D-xylose
Synon: METB N: D-()-Xylose
Synon: METB N: D-(+)Xylose
Synon: METB N: D-(+)-Xylose
Synon: METB N: L(+)-Xylose
Synon: METB N: L-Xyl
Synon: METB N: L-xylo-pentose
Synon: METB N: L-xylose
Synon: METB N: Xylose
Synon: METB KEGG: C00652
Synon: METB MAPMAN: xylose
Synon: METB InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2
Synon: METB InChIKey: PYMYPHUHKUWMLA-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Pentose, aldose)
Synon: METB: M000579_D-(+)-_preferred
Synon: METB N: aldehydo-L-xylose
Synon: METB N: alpha-D-xylopyranose
Synon: METB N: alpha-D-xylose
Synon: METB N: D-()-Xylose
Synon: METB N: D-(+)Xylose
Synon: METB N: D-(+)-Xylose
Synon: METB N: L(+)-Xylose
Synon: METB N: L-Xyl
Synon: METB N: L-xylo-pentose
Synon: METB N: L-xylose
Synon: METB N: Xylose
Synon: METB CAS: 58-86-6
Synon: METB KEGG: C00181
Synon: METB MAPMAN: xylose
Synon: METB InChI: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1
Synon: METB InChIKey: SRBFZHDQGSBBOR-LECHCGJUSA-N
Synon: METB CLASS: Sugar (Pentose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/89b91c55-3141-49b1-bdd0-4e09972644e8.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H45NO5Si4
MW: 467,896
CAS#: NA
Comment: consensus spectrum of 24 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 838
Num Peaks: 129
 70 15; 71 10; 72 38; 76 11; 77 18; 
 82 8; 84 9; 85 12; 86 12; 87 12; 
 88 8; 89 115; 90 10; 91 7; 94 3; 
 98 5; 99 9; 100 43; 101 34; 102 20; 
 103 1000; 104 105; 105 81; 106 6; 111 5; 
 112 5; 113 11; 114 23; 115 17; 116 14; 
 117 108; 118 12; 119 17; 126 7; 127 8; 
 128 10; 129 88; 130 24; 131 51; 132 10; 
 133 151; 134 20; 135 12; 140 3; 141 3; 
 142 11; 143 26; 144 5; 145 19; 150 6; 
 151 4; 156 4; 157 9; 158 15; 159 16; 
 160 161; 161 32; 162 9; 163 30; 164 5; 
 165 3; 168 12; 169 5; 170 4; 172 12; 
 173 13; 174 28; 175 17; 176 4; 177 6; 
 184 3; 186 5; 187 4; 189 153; 190 29; 
 191 93; 192 16; 193 8; 198 8; 200 7; 
 201 16; 202 5; 203 7; 204 62; 205 74; 
 206 18; 207 19; 214 4; 215 8; 216 15; 
 217 652; 218 142; 219 64; 220 9; 221 20; 
 222 5; 228 4; 230 16; 231 18; 232 9; 
 233 45; 234 39; 235 14; 236 4; 240 3; 
 242 8; 243 4; 244 5; 246 4; 248 6; 
 256 10; 257 7; 258 3; 262 23; 263 6; 
 274 8; 277 75; 278 22; 279 12; 288 7; 
 291 8; 305 6; 307 308; 308 87; 309 43; 
 310 8; 319 16; 330 5; 331 4; 

Name: M000000_A166002-101-xxx_NA_535967_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 535967
Synon: RI MDN35 FAME: PRED
Synon: MST: A166002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A166002-101-xxx_
Synon: MST SEL MASS: 204|217|256|291|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/02915832-5117-4fd8-8160-854385c96dd1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H35NO6Si3
MW: 421,709
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 839
Num Peaks: 34
 72 77; 84 77; 87 29; 89 95; 101 124; 
 103 609; 104 51; 115 29; 116 47; 117 434; 
 118 40; 119 33; 129 153; 131 161; 133 259; 
 143 29; 157 40; 158 26; 172 128; 175 36; 
 189 208; 190 40; 201 332; 202 58; 203 51; 
 204 1000; 205 387; 206 109; 217 299; 242 18; 
 256 44; 288 29; 291 58; 302 22; 

Name: M000479_A166003-101-xxx_NA_528526,38_PRED_MDN35_FAME_Dodecanoic acid (1TMS)
Synon: MST N: Dodecanoic acid (1TMS)
Synon: RI: 528526,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A166003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A166003-101-xxx_
Synon: MST SEL MASS: 257|272|117|201|145
Synon: METB: M000479_n-_preferred
Synon: METB N: 12:0
Synon: METB N: 1-undecanecarboxylic acid
Synon: METB N: ABL
Synon: METB N: C12 fatty acid
Synon: METB N: C12:0
Synon: METB N: CH3-[CH2]10-COOH
Synon: METB N: Coconut oil fatty acids
Synon: METB N: DAO
Synon: METB N: dodecanoic acid
Synon: METB N: Dodecanoic acid
Synon: METB N: Dodecanoic Acid
Synon: METB N: Dodecanoic acid, n-
Synon: METB N: dodecoic acid
Synon: METB N: Dodecylic acid
Synon: METB N: Duodecyclic acid
Synon: METB N: Duodecylic acid
Synon: METB N: lauric acid
Synon: METB N: Lauric acid
Synon: METB N: Laurinsaeure
Synon: METB N: Laurostearic acid
Synon: METB N: N-dodecanoic acid
Synon: METB N: Undecane-1-carboxylic acid
Synon: METB N: Vulvic acid
Synon: METB CAS: 143-07-7
Synon: METB KEGG: C02679
Synon: METB InChI: InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
Synon: METB InChIKey: POULHZVOKOAJMA-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fa76be50-bc05-4660-b961-046da5f5580a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H32O2Si
MW: 272,499
CAS#: 55520-95-1
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 840
Num Peaks: 56
 71 40; 72 46; 76 76; 77 78; 81 57; 
 83 37; 85 39; 87 11; 88 9; 89 19; 
 91 119; 93 18; 95 61; 96 12; 97 49; 
 98 25; 99 28; 101 21; 105 49; 106 7; 
 107 7; 109 22; 113 5; 115 15; 116 58; 
 117 1000; 118 88; 119 38; 126 10; 127 6; 
 129 400; 130 44; 131 182; 132 317; 133 67; 
 134 19; 135 6; 139 7; 143 23; 145 136; 
 146 17; 157 10; 159 16; 171 15; 185 15; 
 187 15; 201 26; 213 19; 214 3; 227 7; 
 229 17; 243 7; 257 303; 258 57; 259 18; 
 272 12; 

Name: M000000_A166004-101-xxx_NA_537147,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 537147,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A166004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A166004-101-xxx_
Synon: MST SEL MASS: 211|283|227|243|270
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/023d9c27-b18f-4e63-a327-bb847c13a959.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 841
Num Peaks: 61
 77 106; 83 22; 89 32; 98 26; 99 22; 
 101 197; 106 24; 107 65; 109 49; 111 16; 
 113 208; 115 49; 119 42; 121 53; 123 67; 
 129 280; 131 134; 133 275; 134 36; 135 124; 
 136 23; 137 146; 139 36; 151 13; 153 18; 
 163 30; 167 17; 169 85; 179 18; 181 79; 
 183 32; 193 46; 195 41; 197 26; 208 19; 
 209 18; 211 1000; 212 146; 213 96; 214 10; 
 225 95; 226 14; 227 158; 228 68; 237 10; 
 240 44; 241 88; 243 131; 253 21; 255 14; 
 256 22; 258 27; 259 15; 260 9; 270 87; 
 271 17; 272 8; 283 347; 284 69; 285 31; 
 298 12; 

Name: M000659_A166005-101-xxx_NA_587950,5_TRUE_MDN35_FAME_Cinnamic acid, 3-methoxy-, cis- (1TMS)
Synon: MST N: Cinnamic acid, 3-methoxy-, cis- (1TMS)
Synon: RI: 587950,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A166005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A166005-101-xxx_
Synon: MST SEL MASS: 235|250|161|191|175
Synon: METB: M000659_Z-_preferred
Synon: METB N: 2-Propenoic acid, 3-(3-methoxyphenyl)-
Synon: METB N: 2-Propenoic acid, 3-(4-methoxyphenyl)-
Synon: METB N: Cinnamic acid, 3-methoxy-
Synon: METB N: Cinnamic acid, 3-methoxy-, cis-
Synon: METB InChI: InChI=1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5-
Synon: METB InChIKey: LZPNXAULYJPXEH-WAYWQWQTSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/112d8620-dad7-474e-820c-0e5c248895a4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H18O3Si
MW: 250,366
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 842
Num Peaks: 102
 70 47; 71 169; 72 31; 76 204; 77 423; 
 78 64; 79 132; 80 11; 81 9; 82 4; 
 83 14; 85 106; 86 14; 87 24; 88 25; 
 89 482; 90 414; 91 118; 92 156; 93 20; 
 94 9; 96 9; 98 46; 99 80; 101 57; 
 102 388; 103 224; 104 43; 105 58; 106 8; 
 107 11; 108 10; 109 12; 111 11; 112 18; 
 113 35; 115 44; 116 20; 117 140; 118 434; 
 121 29; 122 28; 128 7; 129 49; 130 63; 
 131 60; 132 73; 133 326; 134 41; 135 16; 
 140 5; 141 12; 142 22; 143 15; 145 60; 
 151 13; 159 66; 160 15; 161 1000; 162 117; 
 163 24; 164 4; 165 62; 166 11; 167 3; 
 168 11; 169 16; 170 2; 175 485; 176 99; 
 177 34; 178 28; 179 9; 183 14; 187 4; 
 188 2; 189 23; 191 834; 192 147; 193 38; 
 194 5; 203 4; 204 3; 205 3; 206 10; 
 219 18; 222 8; 223 2; 225 3; 232 4; 
 233 4; 235 816; 236 153; 237 42; 238 7; 
 239 2; 249 58; 250 380; 251 75; 252 21; 
 385 3; 499 2; 

Name: M000000_A166010-101-xxx_NA_543182,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 543182,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A166010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A166010-101-xxx_
Synon: MST SEL MASS: 271|286|204|133|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/46f69251-295c-4475-a6d5-13ac437d9b38.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 843
Num Peaks: 179
 70 32; 71 194; 72 130; 76 19; 77 5; 
 79 93; 80 74; 81 28; 82 9; 83 97; 
 84 14; 85 167; 86 32; 87 28; 88 19; 
 89 83; 90 9; 92 23; 94 19; 95 106; 
 96 23; 97 88; 99 32; 100 14; 101 213; 
 102 32; 105 9; 106 51; 108 5; 109 42; 
 110 28; 111 106; 112 42; 113 37; 114 28; 
 115 51; 116 167; 117 167; 118 56; 119 23; 
 123 28; 125 32; 126 5; 127 69; 128 65; 
 129 231; 131 153; 132 46; 133 588; 134 93; 
 135 46; 137 5; 138 14; 139 9; 141 37; 
 142 65; 143 83; 144 5; 145 28; 146 79; 
 150 28; 151 9; 153 56; 154 23; 155 14; 
 157 5; 158 14; 159 37; 163 42; 164 14; 
 165 5; 168 23; 169 463; 170 51; 171 23; 
 172 5; 173 5; 176 5; 177 14; 178 28; 
 179 5; 181 9; 182 32; 183 19; 185 5; 
 189 97; 190 19; 191 5; 192 5; 197 23; 
 198 9; 200 5; 201 42; 203 5; 204 648; 
 205 134; 206 79; 207 28; 215 28; 216 9; 
 217 444; 218 111; 219 60; 221 23; 227 46; 
 231 23; 239 5; 241 5; 242 14; 243 28; 
 246 5; 247 23; 252 14; 255 5; 256 9; 
 257 46; 258 9; 259 42; 263 5; 269 14; 
 270 9; 271 1000; 272 204; 273 106; 274 23; 
 275 5; 276 5; 279 5; 282 9; 284 14; 
 286 106; 287 23; 289 5; 291 5; 301 5; 
 306 5; 307 9; 310 5; 316 5; 321 5; 
 328 5; 330 5; 344 9; 347 14; 360 5; 
 375 19; 377 5; 378 5; 423 5; 428 9; 
 431 5; 433 5; 447 5; 454 14; 456 5; 
 460 5; 463 5; 469 9; 472 5; 486 5; 
 495 5; 498 5; 501 5; 506 5; 508 5; 
 514 14; 515 14; 526 14; 531 5; 535 9; 
 538 9; 540 14; 541 5; 551 5; 564 5; 
 576 5; 585 5; 586 5; 589 5; 

Name: M000116_A166011-101-xxx_NA_546315,19_PRED_MDN35_FAME_Benzoic acid, 4-amino- (1TMS)
Synon: MST N: Benzoic acid, 4-amino- (1TMS)
Synon: RI: 546315,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A166011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A166011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000116_no_correct
Synon: METB N: 4-Aminobenzoesaeure
Synon: METB N: 4-aminobenzoic acid
Synon: METB N: 4-Aminobenzoic acid
Synon: METB N: 4-Amino-benzoic acid
Synon: METB N: ABEE
Synon: METB N: Benzoic acid, 4-amino-
Synon: METB N: p- Aminobenzoic acid
Synon: METB N: PABA
Synon: METB N: p-Aminobenzoesaeure
Synon: METB N: p-aminobenzoic acid
Synon: METB N: p-Aminobenzoic acid
Synon: METB N: para-aminobenzoic acid
Synon: METB N: Vitamin- H1
Synon: METB CAS: 150-13-0
Synon: METB KEGG: C00568
Synon: METB MAPMAN: 4-Aminobenzoate
Synon: METB InChI: InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
Synon: METB InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fe8c04fe-68b3-43c1-9529-0f37d44a2047.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H15NO2Si
MW: 209,317
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 844
Num Peaks: 34
 72 4; 76 12; 77 16; 78 3; 79 9; 
 89 2; 90 12; 91 65; 92 354; 93 26; 
 95 1; 97 61; 105 2; 106 16; 118 3; 
 120 1000; 121 78; 122 7; 134 3; 137 3; 
 150 623; 151 84; 152 22; 166 1; 176 2; 
 178 7; 194 346; 195 49; 196 13; 208 2; 
 209 139; 210 22; 211 5; 212 1; 

Name: M000879_A166012-101-xxx_NA_508587,44_TRUE_MDN35_FAME_Ribulose (1MEOX) (4TMS) MP
Synon: MST N: Ribulose (1MEOX) (4TMS) MP
Synon: RI: 508587,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A166012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A166012-101-xxx_
Synon: MST SEL MASS: 467|452|263
Synon: METB: M000879_D-_preferred
Synon: METB N: D- Adonose
Synon: METB N: D-Arabinoketose
Synon: METB N: D-Arabinulose
Synon: METB N: D-erythro-2-Pentulose
Synon: METB N: D-erythro-pent-2-ulose
Synon: METB N: D-Riboketose
Synon: METB N: D-ribulose
Synon: METB N: D-Ribulose
Synon: METB N: D-Rul
Synon: METB N: Ribulose
Synon: METB CAS: 488-84-6
Synon: METB KEGG: C00309
Synon: METB InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1
Synon: METB InChIKey: ZAQJHHRNXZUBTE-NQXXGFSBSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/13f8679e-39b3-4eb8-a869-c30aef6bbfa2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H45NO5Si4
MW: 467,896
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 845
Num Peaks: 289
 70 36; 71 22; 72 95; 76 26; 77 20; 
 78 4; 79 9; 80 4; 81 4; 82 39; 
 83 13; 84 237; 85 40; 86 22; 87 35; 
 88 40; 89 474; 90 44; 91 23; 92 2; 
 93 2; 94 4; 95 3; 96 6; 97 4; 
 98 15; 99 19; 100 53; 101 117; 102 42; 
 103 848; 104 85; 105 76; 106 6; 107 4; 
 108 1; 109 2; 110 3; 111 6; 112 6; 
 113 25; 114 135; 115 56; 116 42; 117 1000; 
 118 116; 119 87; 120 9; 121 4; 122 1; 
 123 1; 124 1; 125 2; 126 34; 127 11; 
 128 22; 129 91; 130 29; 131 102; 132 20; 
 133 316; 134 43; 135 27; 136 3; 137 1; 
 138 1; 139 1; 140 7; 141 6; 142 107; 
 143 40; 144 15; 145 19; 146 5; 150 20; 
 151 8; 152 4; 153 2; 154 25; 155 7; 
 156 19; 157 16; 158 18; 159 45; 160 8; 
 161 7; 162 3; 163 65; 164 10; 165 6; 
 166 3; 167 2; 168 8; 169 6; 170 10; 
 171 5; 172 66; 173 642; 174 100; 175 44; 
 176 8; 177 26; 178 6; 179 4; 180 2; 
 181 2; 182 2; 183 2; 184 7; 185 3; 
 186 13; 187 7; 188 12; 189 63; 190 16; 
 191 65; 192 10; 193 6; 194 1; 195 1; 
 196 1; 197 1; 199 3; 200 11; 201 52; 
 202 40; 203 21; 204 61; 205 705; 206 175; 
 207 98; 208 15; 209 5; 210 1; 211 1; 
 212 1; 213 1; 214 17; 215 17; 216 21; 
 217 249; 218 98; 219 45; 220 9; 221 21; 
 222 6; 223 3; 224 2; 225 1; 226 2; 
 227 2; 228 8; 229 5; 230 18; 231 18; 
 232 26; 233 11; 234 6; 235 4; 236 1; 
 237 1; 238 1; 239 0; 240 4; 241 2; 
 242 7; 243 8; 244 8; 245 4; 246 9; 
 247 4; 248 2; 249 1; 250 1; 251 0; 
 252 0; 253 0; 254 0; 256 10; 257 4; 
 258 4; 259 3; 260 7; 261 2; 262 28; 
 263 362; 264 89; 265 43; 266 7; 267 2; 
 268 0; 269 0; 272 7; 273 2; 274 6; 
 275 2; 276 1; 277 4; 278 2; 279 1; 
 280 0; 281 0; 283 0; 286 1; 287 2; 
 288 31; 289 9; 290 4; 291 13; 292 4; 
 293 3; 294 1; 295 1; 296 0; 297 0; 
 298 0; 300 0; 301 0; 302 4; 303 2; 
 304 3; 305 7; 306 5; 308 3; 309 2; 
 310 1; 314 0; 315 1; 316 2; 317 1; 
 318 7; 319 4; 320 2; 321 1; 323 0; 
 327 0; 329 0; 330 4; 331 4; 332 4; 
 333 18; 334 14; 335 15; 336 8; 337 4; 
 338 1; 339 0; 340 0; 345 0; 346 4; 
 347 2; 348 1; 349 0; 356 0; 359 0; 
 362 7; 363 3; 364 37; 365 14; 366 7; 
 367 2; 368 1; 369 0; 372 0; 373 0; 
 376 0; 390 1; 391 0; 392 0; 393 1; 
 394 0; 406 0; 420 1; 421 2; 422 2; 
 423 1; 424 0; 436 2; 437 1; 438 1; 
 452 8; 453 4; 454 2; 455 1; 467 6; 
 468 3; 469 2; 470 1; 475 0; 

Name: M000970_A166013-101-xxx_NA_537360,94_TRUE_MDN35_FAME_Aspartic acid, N-acetyl- (3TMS)
Synon: MST N: Aspartic acid, N-acetyl- (3TMS)
Synon: RI: 537360,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A166013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A166013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000970_NA_correct
Synon: METB N: (2S)-2-acetamidobutanedioic acid
Synon: METB N: (S)-2-(acetylamino)butanedioic acid
Synon: METB N: (S)-2-(acetylamino)succinic acid
Synon: METB N: acetylaspartic acid
Synon: METB N: Aspartic acid, N-acetyl-
Synon: METB N: N-acetylaspartic acid
Synon: METB N: N-acetyl-L-aspartic acid
Synon: METB N: N-Acetyl-L-Aspartic acid
Synon: METB CAS: 997-55-7
Synon: METB KEGG: C01042
Synon: METB InChI: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
Synon: METB InChIKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b47e6455-71ef-4a3b-b15b-f822aab11c1a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H33NO5Si3
MW: 391,683
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 846
Num Peaks: 209
 70 85; 72 50; 77 30; 78 4; 79 5; 
 81 2; 82 7; 83 16; 84 60; 85 39; 
 86 22; 87 11; 89 12; 90 5; 91 3; 
 92 1; 93 14; 94 11; 95 6; 96 18; 
 97 9; 98 37; 99 34; 100 176; 101 89; 
 102 36; 103 24; 104 7; 105 16; 106 3; 
 107 1; 108 1; 109 2; 110 2; 111 6; 
 112 775; 113 67; 114 104; 115 72; 116 316; 
 117 143; 118 30; 119 26; 120 3; 121 3; 
 123 1; 125 1; 126 8; 127 22; 128 35; 
 129 139; 130 92; 131 139; 132 27; 133 261; 
 134 48; 135 36; 136 5; 138 3; 139 6; 
 140 18; 141 4; 142 156; 143 41; 144 90; 
 145 19; 146 14; 150 21; 151 16; 152 3; 
 153 1; 154 9; 155 34; 156 267; 157 55; 
 158 119; 159 15; 161 12; 162 2; 163 26; 
 164 3; 165 2; 167 2; 168 5; 169 6; 
 170 5; 171 23; 172 23; 173 11; 174 18; 
 175 21; 176 12; 177 10; 179 3; 180 3; 
 182 5; 183 28; 184 1000; 185 160; 186 83; 
 187 10; 188 31; 189 18; 190 23; 191 20; 
 192 6; 193 5; 194 1; 195 1; 197 2; 
 198 2; 199 1; 200 5; 201 12; 202 20; 
 203 28; 204 42; 205 11; 206 10; 207 3; 
 209 0; 210 2; 211 14; 212 3; 213 5; 
 214 33; 215 13; 216 24; 217 37; 218 107; 
 219 32; 220 10; 221 10; 222 4; 223 2; 
 225 3; 226 1; 228 5; 229 10; 230 320; 
 231 77; 232 219; 233 52; 234 19; 235 5; 
 237 1; 242 2; 244 5; 245 282; 246 64; 
 247 26; 250 2; 251 3; 257 3; 258 77; 
 259 23; 260 44; 261 10; 262 3; 263 2; 
 264 2; 265 1; 266 1; 273 34; 274 788; 
 275 219; 276 113; 277 19; 278 3; 285 0; 
 286 38; 287 10; 288 8; 300 1; 301 85; 
 302 22; 303 12; 305 11; 306 23; 307 9; 
 308 3; 309 1; 316 0; 317 9; 318 2; 
 319 5; 320 2; 321 2; 326 0; 332 0; 
 346 0; 348 34; 349 17; 350 3; 351 4; 
 361 0; 365 0; 376 63; 377 20; 378 11; 
 379 2; 380 0; 392 2; 394 1; 434 0; 
 439 0; 523 0; 547 0; 563 0; 

Name: M000971_A166014-101-xxx_NA_542465_TRUE_MDN35_FAME_Ethanesulfonic acid, 2-mercapto- (2TMS)
Synon: MST N: Ethanesulfonic acid, 2-mercapto- (2TMS)
Synon: RI: 542465
Synon: RI MDN35 FAME: TRUE
Synon: MST: A166014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A166014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000971_NA_correct
Synon: METB N: 1-THIOETHANESULFONIC ACID
Synon: METB N: 2-Mercaptoethanesulfonate
Synon: METB N: 2-mercaptoethanesulfonic acid
Synon: METB N: 2-mercaptoethanesulphonic acid
Synon: METB N: 2-mercaptoethylsulfonate
Synon: METB N: 2-sulfanylethanesulfonic acid
Synon: METB N: 2-sulfanylethylsulfonate
Synon: METB N: beta-mercaptoethanesulfonic acid
Synon: METB N: coenzima M
Synon: METB N: Coenzym M
Synon: METB N: coenzyme M
Synon: METB N: CoM
Synon: METB N: Ethanesulfonic acid, 2-mercapto-
Synon: METB N: HS-CoM
Synon: METB N: reduced coenzyme M
Synon: METB N: reduced CoM
Synon: METB KEGG: C03576
Synon: METB InChI: InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)
Synon: METB InChIKey: ZNEWHQLOPFWXOF-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/429b677f-b0bc-4f81-8067-f6c7db288d82.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H22O3S2Si2
MW: 286,562
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 847
Num Peaks: 147
 70 48; 71 47; 72 206; 76 210; 77 511; 
 78 49; 79 64; 80 4; 81 1; 83 4; 
 84 14; 85 25; 86 6; 87 39; 88 7; 
 89 49; 90 406; 91 230; 92 66; 93 117; 
 94 10; 95 23; 96 27; 97 2; 100 3; 
 101 19; 102 11; 103 45; 104 36; 105 58; 
 106 23; 107 9; 108 5; 109 0; 110 1; 
 111 1; 112 1; 113 6; 114 2; 115 35; 
 116 6; 117 163; 118 17; 119 90; 120 9; 
 121 15; 122 31; 123 72; 124 7; 125 5; 
 126 0; 127 0; 129 0; 130 1; 131 97; 
 132 457; 133 771; 134 126; 135 75; 136 7; 
 137 155; 138 30; 139 26; 140 2; 141 1; 
 144 0; 145 0; 146 2; 150 26; 151 13; 
 152 4; 153 15; 154 1; 155 7; 156 0; 
 157 0; 159 0; 163 17; 164 3; 165 53; 
 166 5; 167 15; 168 1; 169 0; 171 0; 
 176 0; 178 0; 181 0; 183 30; 184 3; 
 185 4; 186 0; 187 0; 188 0; 189 0; 
 190 0; 191 0; 193 0; 195 0; 196 1; 
 197 1; 198 1; 199 1; 200 0; 209 4; 
 210 2; 211 117; 212 19; 213 13; 214 2; 
 215 0; 223 0; 225 5; 226 1; 227 65; 
 228 10; 229 8; 230 1; 231 0; 240 1; 
 241 0; 242 0; 243 0; 253 98; 254 19; 
 255 12; 256 2; 257 0; 270 5; 271 1000; 
 272 201; 273 179; 274 27; 275 11; 276 1; 
 277 0; 278 0; 286 11; 287 2; 288 2; 
 289 0; 291 0; 293 0; 306 0; 307 0; 
 309 0; 372 0; 

Name: M001197_A166015-101-xxx_NA_548043,31_PRED_MDN35_FAME_Trans-1,2-0-benzylidene-D-glycerol (1TMS)
Synon: MST N: Trans-1,2-0-benzylidene-D-glycerol (1TMS)
Synon: RI: 548043,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A166015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A166015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001197_NA_correct
Synon: METB N: Trans-1,2-0-benzylidene-D-glycerol
Synon: METB InChI: InChI=1S/C10H12O3/c11-10-7-12-9(6-13-10)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
Synon: METB InChIKey: CKOSFMFEZYQIBX-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c5a89676-95a1-4fd2-a1d0-e9dce5d8b456.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H20O3Si
MW: 252,382
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 848
Num Peaks: 524
 70 7; 71 41; 72 23; 76 47; 77 371; 
 78 86; 79 53; 80 5; 81 3; 82 4; 
 83 15; 84 3; 85 31; 86 12; 87 31; 
 88 4; 89 60; 90 33; 91 125; 92 20; 
 93 3; 94 2; 95 0; 96 6; 97 6; 
 98 5; 99 22; 100 5; 101 1000; 102 104; 
 103 95; 104 54; 105 312; 106 87; 107 8; 
 108 1; 109 4; 110 2; 111 19; 112 4; 
 113 8; 114 5; 115 42; 116 350; 117 68; 
 118 22; 119 21; 120 6; 121 33; 122 5; 
 123 1; 124 0; 125 2; 126 2; 127 1; 
 128 6; 129 74; 130 19; 131 279; 132 32; 
 133 10; 134 5; 135 10; 136 6; 137 8; 
 138 3; 139 3; 140 3; 141 1; 142 1; 
 143 4; 144 5; 145 6; 146 3; 150 4; 
 151 5; 152 2; 153 4; 154 5; 155 3; 
 156 7; 157 3; 158 3; 159 4; 160 2; 
 161 2; 162 14; 163 10; 164 4; 165 21; 
 166 7; 167 4; 168 2; 169 3; 170 4; 
 171 6; 172 2; 173 3; 174 3; 175 8; 
 176 3; 177 5; 178 4; 179 216; 180 34; 
 181 17; 182 3; 183 2; 184 4; 185 2; 
 186 2; 187 3; 188 2; 189 3; 190 4; 
 191 5; 192 5; 193 1; 194 4; 195 12; 
 196 3; 197 4; 198 3; 199 4; 200 3; 
 201 2; 202 2; 203 3; 204 4; 205 6; 
 206 7; 207 1; 208 2; 209 1; 210 2; 
 212 4; 213 3; 214 3; 215 5; 216 4; 
 217 5; 218 5; 219 4; 220 5; 221 3; 
 222 2; 223 3; 224 3; 225 3; 226 8; 
 227 5; 228 2; 229 4; 230 4; 231 5; 
 232 3; 233 2; 234 5; 235 2; 236 2; 
 237 27; 238 9; 239 2; 240 2; 241 4; 
 242 2; 243 7; 244 5; 245 3; 246 3; 
 247 5; 248 3; 249 2; 250 6; 251 25; 
 252 14; 253 8; 254 2; 255 3; 256 4; 
 257 2; 258 3; 259 4; 260 2; 261 6; 
 262 3; 263 2; 264 3; 265 2; 266 5; 
 267 5; 268 2; 269 4; 270 1; 271 5; 
 272 5; 273 5; 274 3; 275 3; 276 3; 
 277 2; 278 2; 279 6; 280 5; 281 4; 
 282 2; 283 1; 284 3; 285 1; 286 4; 
 287 3; 288 6; 289 4; 290 4; 291 2; 
 292 4; 293 3; 294 3; 295 2; 296 3; 
 297 3; 298 6; 299 5; 300 3; 301 2; 
 302 4; 303 4; 304 6; 305 3; 306 5; 
 307 3; 308 2; 309 3; 310 2; 311 3; 
 312 4; 313 3; 314 3; 315 3; 316 1; 
 317 3; 318 4; 319 4; 320 3; 321 7; 
 322 2; 323 1; 324 3; 325 1; 326 1; 
 327 3; 328 0; 329 4; 330 3; 331 4; 
 332 0; 333 4; 334 3; 335 5; 336 3; 
 337 4; 338 1; 339 0; 340 2; 341 4; 
 342 7; 343 6; 344 6; 345 5; 346 2; 
 347 3; 348 5; 349 3; 350 4; 351 3; 
 352 2; 353 4; 354 1; 355 3; 356 3; 
 357 4; 358 2; 359 4; 360 0; 361 3; 
 362 3; 363 3; 364 7; 365 4; 366 4; 
 367 2; 368 3; 369 3; 370 1; 371 4; 
 372 6; 373 4; 374 5; 375 3; 376 2; 
 377 2; 378 2; 379 1; 380 2; 381 5; 
 382 1; 383 4; 384 3; 385 4; 386 2; 
 387 3; 388 4; 389 4; 390 3; 391 2; 
 392 2; 393 1; 394 4; 395 2; 396 3; 
 397 7; 398 5; 399 2; 400 4; 401 1; 
 402 2; 403 2; 404 3; 405 5; 406 3; 
 407 4; 408 3; 409 3; 410 2; 411 4; 
 412 3; 413 3; 414 2; 415 1; 416 3; 
 417 3; 418 4; 419 4; 420 3; 421 3; 
 422 3; 423 5; 424 4; 425 1; 426 4; 
 427 5; 428 5; 429 2; 430 5; 431 3; 
 432 4; 433 4; 434 4; 435 4; 436 2; 
 437 3; 438 6; 439 5; 440 2; 441 1; 
 442 6; 443 3; 444 5; 445 2; 446 5; 
 447 5; 448 4; 449 5; 450 5; 451 4; 
 452 7; 453 3; 454 3; 455 3; 456 3; 
 457 5; 458 2; 459 4; 460 3; 461 2; 
 462 3; 463 4; 464 4; 465 3; 466 5; 
 467 4; 468 2; 469 5; 470 5; 471 1; 
 472 1; 473 3; 474 2; 475 5; 476 1; 
 477 7; 478 4; 479 5; 480 5; 481 3; 
 482 4; 483 4; 484 3; 485 3; 486 5; 
 487 5; 488 3; 489 5; 490 1; 491 4; 
 492 4; 493 4; 494 4; 495 3; 496 2; 
 497 4; 498 2; 499 3; 500 4; 501 7; 
 502 2; 503 2; 504 3; 505 3; 506 5; 
 507 2; 508 3; 509 3; 510 4; 511 3; 
 512 1; 513 4; 514 5; 515 2; 516 2; 
 517 4; 518 3; 519 3; 520 4; 521 2; 
 522 4; 523 2; 524 5; 525 5; 526 2; 
 527 4; 528 1; 529 2; 530 1; 531 0; 
 532 4; 533 1; 534 3; 535 4; 536 5; 
 537 3; 538 3; 539 4; 540 4; 541 1; 
 542 4; 543 3; 544 4; 545 2; 546 3; 
 547 4; 548 3; 549 3; 550 2; 551 3; 
 552 5; 553 5; 554 3; 555 2; 556 3; 
 557 3; 558 2; 559 7; 560 6; 561 1; 
 562 7; 563 4; 564 3; 565 1; 566 5; 
 567 3; 568 1; 569 5; 570 5; 571 3; 
 572 5; 573 3; 574 6; 575 3; 576 5; 
 577 3; 578 3; 579 1; 580 2; 581 5; 
 582 3; 583 4; 584 2; 585 3; 586 5; 
 587 2; 588 0; 589 4; 590 6; 591 2; 
 592 3; 593 1; 594 3; 595 0; 596 3; 
 597 3; 598 2; 599 4; 600 2; 

Name: M000000_A166016-101-xxx_NA_546567,81_PRED_MDN35_FAME_NA_222_204_179_119_105
Synon: MST N: NA_222_204_179_119_105
Synon: RI: 546567,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A166016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A166016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d245cda0-5441-44bf-9497-faa63f578432.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 849
Num Peaks: 302
 70 78; 71 620; 72 33; 76 5; 77 345; 
 78 68; 79 518; 80 89; 81 803; 82 101; 
 83 135; 84 28; 85 64; 86 67; 87 29; 
 88 3; 89 10; 90 5; 91 361; 92 238; 
 93 600; 94 226; 95 439; 96 52; 97 50; 
 98 17; 99 98; 100 8; 101 1; 102 6; 
 103 33; 105 1000; 106 132; 107 222; 108 73; 
 109 144; 110 17; 111 54; 112 8; 113 3; 
 114 0; 115 28; 116 7; 117 26; 118 22; 
 119 867; 120 213; 121 559; 122 89; 123 56; 
 124 26; 125 20; 126 7; 127 49; 128 17; 
 129 13; 130 6; 131 19; 132 8; 133 125; 
 134 296; 135 86; 136 94; 137 32; 138 4; 
 139 4; 140 1; 141 3; 142 2; 143 3; 
 144 3; 145 22; 146 7; 150 1; 151 10; 
 152 2; 153 2; 154 2; 155 1; 156 1; 
 160 3; 161 457; 162 92; 163 17; 164 8; 
 165 7; 166 2; 167 1; 168 0; 169 1; 
 171 0; 172 1; 173 0; 174 0; 175 5; 
 176 1; 177 2; 178 11; 179 207; 180 26; 
 181 0; 183 1; 184 0; 185 1; 186 0; 
 187 2; 188 3; 189 34; 190 5; 191 1; 
 192 0; 195 0; 196 1; 197 0; 198 0; 
 199 0; 200 0; 203 0; 204 53; 205 13; 
 206 2; 207 2; 208 1; 209 0; 211 1; 
 212 1; 213 0; 214 0; 215 0; 218 1; 
 222 45; 223 6; 224 1; 227 0; 228 0; 
 231 0; 232 0; 233 0; 234 0; 235 0; 
 236 0; 242 0; 245 0; 249 0; 250 0; 
 251 0; 252 0; 259 0; 260 0; 261 0; 
 262 0; 263 0; 264 0; 267 0; 269 0; 
 270 0; 274 0; 276 0; 280 0; 284 0; 
 286 0; 287 0; 291 0; 294 0; 295 0; 
 297 0; 298 0; 299 0; 300 0; 305 0; 
 306 0; 309 0; 312 0; 316 0; 318 0; 
 319 0; 323 0; 325 0; 326 0; 327 0; 
 328 0; 331 0; 333 0; 335 0; 336 0; 
 340 0; 341 0; 342 0; 343 0; 346 0; 
 347 0; 348 0; 352 0; 357 0; 358 0; 
 359 0; 364 0; 365 0; 366 0; 369 0; 
 370 0; 371 0; 378 0; 384 0; 385 0; 
 387 0; 394 0; 395 0; 398 0; 401 0; 
 402 0; 403 0; 404 0; 405 0; 407 0; 
 410 0; 411 0; 414 0; 417 0; 418 0; 
 419 0; 420 0; 421 0; 422 0; 426 0; 
 428 0; 430 0; 434 0; 441 0; 443 0; 
 445 0; 448 0; 449 0; 450 0; 456 0; 
 457 0; 460 0; 461 0; 462 0; 463 0; 
 466 0; 467 0; 475 0; 477 0; 480 0; 
 481 0; 482 0; 486 0; 487 0; 488 0; 
 490 0; 493 0; 494 0; 495 0; 496 0; 
 499 0; 504 0; 505 0; 506 0; 507 0; 
 509 0; 510 0; 512 0; 513 0; 516 0; 
 521 0; 523 0; 525 0; 529 0; 535 0; 
 537 0; 541 0; 544 0; 547 0; 550 0; 
 551 0; 555 0; 556 0; 557 0; 559 0; 
 561 0; 563 0; 564 0; 565 0; 566 0; 
 568 0; 569 0; 571 0; 572 0; 573 0; 
 574 0; 577 0; 578 0; 581 0; 582 0; 
 583 0; 585 0; 587 0; 590 0; 594 0; 
 596 0; 597 0; 

Name: M000000_A166017-101-xxx_NA_542319,25_PRED_MDN35_FAME_2-Hydroxydecanoic-acid_2TMS
Synon: MST N: 2-Hydroxydecanoic-acid_2TMS
Synon: RI: 542319,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A166017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A166017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/24e544ed-9377-4d0e-b586-d9bea00681fe.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 850
Num Peaks: 191
 70 54; 71 38; 76 50; 77 36; 78 5; 
 79 23; 80 7; 81 61; 82 17; 83 82; 
 84 16; 85 33; 86 6; 87 26; 88 12; 
 89 14; 91 36; 92 5; 93 21; 94 11; 
 95 29; 96 13; 97 32; 98 7; 99 42; 
 101 296; 102 33; 103 240; 104 23; 105 20; 
 106 2; 107 16; 108 8; 109 33; 110 15; 
 111 65; 112 7; 113 15; 115 80; 116 44; 
 117 221; 118 24; 119 27; 120 3; 121 3; 
 122 3; 123 9; 124 8; 125 8; 127 16; 
 129 126; 130 214; 131 118; 133 292; 134 41; 
 135 71; 136 8; 137 4; 138 1; 139 2; 
 140 1; 141 6; 143 198; 144 28; 145 41; 
 150 36; 151 18; 152 16; 153 20; 154 3; 
 155 15; 156 4; 157 28; 158 10; 159 13; 
 160 3; 161 9; 162 6; 163 13; 164 3; 
 165 3; 166 1; 167 2; 168 1; 169 7; 
 170 1; 171 28; 172 14; 173 9; 175 23; 
 177 56; 178 9; 179 5; 180 1; 181 1; 
 183 7; 184 1; 185 18; 186 5; 187 4; 
 189 535; 190 102; 191 240; 192 40; 193 18; 
 194 3; 195 1; 197 3; 198 3; 199 14; 
 201 948; 202 173; 203 64; 204 142; 205 27; 
 206 13; 207 2; 208 1; 209 2; 210 1; 
 211 2; 212 1; 214 70; 215 17; 217 142; 
 218 26; 219 12; 220 2; 221 1; 222 1; 
 223 1; 224 1; 225 2; 227 104; 228 18; 
 229 7; 230 1; 231 9; 233 1000; 234 248; 
 235 108; 236 15; 237 4; 238 1; 239 1; 
 240 1; 241 6; 242 22; 243 6; 244 2; 
 245 4; 246 1; 247 4; 248 1; 249 1; 
 250 1; 252 1; 254 1; 256 1; 257 3; 
 259 7; 260 2; 261 1; 262 1; 271 1; 
 273 3; 275 403; 276 95; 277 38; 278 6; 
 279 2; 281 1; 283 1; 287 1; 288 1; 
 301 92; 302 23; 303 9; 304 2; 305 1; 
 315 3; 317 266; 318 70; 319 27; 320 5; 
 321 1; 331 4; 332 2; 333 1; 391 1; 
 411 1; 

Name: M000000_A166018-101-xxx_NA_544169,19_PRED_MDN35_FAME_3-Ketoadipate_2_1MeOX_2TMS
Synon: MST N: 3-Ketoadipate_2_1MeOX_2TMS
Synon: RI: 544169,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A166018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A166018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ef357dea-05e9-4ee9-bb2b-869af340135b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 851
Num Peaks: 429
 70 80; 71 58; 72 13; 76 165; 77 100; 
 78 11; 79 9; 80 27; 81 14; 82 47; 
 83 18; 84 129; 85 60; 86 199; 87 53; 
 88 18; 89 743; 90 83; 91 91; 92 9; 
 93 9; 94 63; 95 43; 96 301; 97 49; 
 98 639; 99 112; 100 83; 101 120; 102 18; 
 103 582; 104 71; 105 69; 106 9; 107 5; 
 108 4; 109 5; 110 18; 111 22; 112 54; 
 113 33; 114 100; 115 71; 116 248; 117 355; 
 118 45; 119 286; 120 27; 121 13; 122 51; 
 123 13; 124 29; 125 2; 126 1000; 127 190; 
 128 118; 129 373; 130 161; 131 109; 132 40; 
 133 185; 134 25; 135 22; 136 5; 137 4; 
 138 11; 139 5; 140 129; 141 34; 142 94; 
 143 74; 144 29; 145 120; 150 24; 151 2; 
 152 150; 153 174; 154 263; 155 38; 156 221; 
 157 42; 158 34; 159 13; 160 9; 161 69; 
 162 9; 163 43; 164 7; 165 4; 166 14; 
 168 464; 169 138; 170 147; 171 36; 172 150; 
 173 54; 174 31; 175 9; 176 27; 177 121; 
 178 22; 179 11; 180 4; 181 2; 182 11; 
 183 2; 184 248; 185 38; 186 31; 187 9; 
 188 4; 189 13; 190 11; 191 9; 192 2; 
 193 4; 194 4; 195 2; 196 29; 197 14; 
 198 43; 199 232; 200 87; 201 24; 202 14; 
 203 13; 204 13; 205 4; 206 2; 207 2; 
 208 2; 209 2; 210 4; 211 2; 212 221; 
 213 34; 214 56; 215 76; 216 583; 217 149; 
 218 65; 219 24; 220 5; 221 4; 222 2; 
 223 2; 224 2; 225 2; 226 18; 227 2; 
 228 317; 229 49; 230 36; 231 9; 232 5; 
 233 4; 234 4; 235 2; 236 2; 237 2; 
 238 2; 239 2; 240 4; 242 18; 243 931; 
 244 493; 245 149; 246 62; 247 13; 248 4; 
 249 4; 250 2; 251 2; 252 2; 253 2; 
 254 4; 255 2; 256 4; 257 2; 258 72; 
 259 14; 260 9; 261 4; 262 2; 263 2; 
 264 2; 265 2; 266 2; 267 2; 268 2; 
 269 2; 270 4; 271 2; 272 5; 273 2; 
 274 16; 275 4; 276 4; 277 2; 278 2; 
 279 2; 280 2; 281 2; 282 2; 283 2; 
 284 2; 285 2; 286 18; 287 31; 288 11; 
 289 14; 290 5; 291 4; 292 2; 293 2; 
 294 2; 295 2; 296 2; 297 2; 298 2; 
 299 4; 300 4; 301 2; 302 161; 303 36; 
 304 14; 305 2; 306 2; 307 2; 308 2; 
 309 2; 310 2; 311 2; 312 2; 313 2; 
 314 2; 315 2; 316 2; 318 478; 319 120; 
 320 53; 321 9; 322 4; 323 2; 324 2; 
 325 2; 326 2; 327 2; 328 2; 329 2; 
 330 2; 331 2; 333 71; 334 16; 335 7; 
 336 2; 337 2; 338 2; 339 2; 340 2; 
 341 2; 342 2; 343 2; 344 2; 345 2; 
 346 2; 347 2; 348 2; 349 2; 350 2; 
 351 2; 352 2; 353 2; 354 2; 355 2; 
 356 2; 357 2; 358 2; 359 2; 360 2; 
 361 2; 362 2; 363 2; 364 2; 365 2; 
 366 2; 367 2; 368 2; 369 2; 370 2; 
 371 2; 372 2; 373 2; 374 2; 375 2; 
 376 2; 377 2; 378 2; 379 2; 380 2; 
 381 2; 382 2; 383 2; 384 2; 385 2; 
 386 2; 387 2; 388 2; 389 2; 390 2; 
 391 2; 392 2; 393 2; 394 2; 395 2; 
 396 2; 397 2; 398 2; 399 2; 400 2; 
 401 2; 402 2; 403 2; 404 2; 405 2; 
 406 2; 407 2; 408 2; 409 2; 410 2; 
 411 2; 412 2; 413 2; 414 2; 415 2; 
 416 2; 417 2; 418 2; 419 2; 420 2; 
 421 2; 422 2; 423 2; 424 2; 425 2; 
 426 2; 427 2; 428 2; 429 2; 430 2; 
 431 2; 432 2; 433 2; 434 2; 435 2; 
 436 2; 437 2; 438 2; 439 2; 440 2; 
 441 2; 442 2; 443 2; 444 2; 445 2; 
 446 2; 447 2; 448 2; 449 2; 450 2; 
 451 2; 452 2; 454 2; 455 2; 456 2; 
 457 2; 458 2; 459 2; 462 2; 463 2; 
 464 2; 465 2; 466 2; 468 2; 469 2; 
 470 2; 471 2; 472 2; 474 2; 475 2; 
 476 2; 477 2; 478 2; 479 2; 480 2; 
 481 2; 482 2; 486 2; 487 2; 489 2; 
 490 2; 491 2; 492 2; 493 2; 494 2; 
 498 2; 499 2; 501 2; 504 2; 506 2; 
 509 2; 510 2; 511 2; 514 2; 517 2; 
 519 2; 525 2; 526 2; 528 2; 533 2; 
 536 2; 538 2; 539 2; 548 2; 550 2; 
 557 2; 562 2; 574 2; 578 2; 

Name: M000000_A166019-101-xxx_NA_541780_PRED_MDN35_FAME_3-Ketoadipate_1_1MeOX_2TMS
Synon: MST N: 3-Ketoadipate_1_1MeOX_2TMS
Synon: RI: 541780
Synon: RI MDN35 FAME: PRED
Synon: MST: A166019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A166019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2fed1d81-28ff-4032-a5b9-443ba02cd57d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 852
Num Peaks: 160
 70 32; 71 23; 76 68; 77 45; 78 3; 
 79 3; 80 13; 81 6; 82 19; 83 10; 
 84 55; 85 26; 86 84; 87 23; 88 32; 
 89 434; 90 39; 91 42; 92 3; 93 6; 
 94 29; 95 19; 96 129; 97 32; 98 337; 
 99 45; 100 36; 101 52; 102 16; 103 278; 
 104 29; 105 29; 106 3; 107 3; 110 10; 
 111 10; 112 23; 113 13; 114 42; 115 29; 
 116 104; 117 155; 118 19; 119 123; 120 10; 
 121 6; 122 23; 123 6; 124 13; 126 1000; 
 127 81; 128 49; 129 162; 130 68; 131 42; 
 132 16; 133 74; 134 13; 135 10; 136 3; 
 138 3; 140 52; 141 13; 142 39; 143 32; 
 144 13; 145 52; 150 10; 152 61; 153 71; 
 154 113; 155 16; 156 100; 157 19; 158 13; 
 159 6; 160 3; 161 29; 162 3; 163 19; 
 164 3; 165 3; 166 6; 168 214; 169 58; 
 170 65; 171 16; 172 65; 173 23; 174 13; 
 175 3; 176 13; 177 49; 178 10; 179 3; 
 180 3; 182 3; 183 3; 184 104; 185 16; 
 186 13; 187 3; 188 3; 189 3; 190 6; 
 191 3; 196 13; 197 6; 198 19; 199 100; 
 200 36; 201 10; 202 6; 203 6; 204 6; 
 212 87; 213 13; 214 26; 215 29; 216 311; 
 217 65; 218 29; 219 10; 220 3; 226 6; 
 227 3; 228 133; 229 19; 230 16; 231 3; 
 232 3; 233 3; 243 728; 244 249; 245 65; 
 246 26; 247 6; 248 3; 258 32; 259 6; 
 260 3; 272 3; 274 6; 275 3; 276 3; 
 286 6; 287 13; 288 3; 289 6; 290 3; 
 302 68; 303 16; 304 6; 318 230; 319 52; 
 320 23; 321 3; 333 29; 334 6; 335 3; 

Name: M000000_A166020-101-xxx_NA_540700,44_PRED_MDN35_FAME_Unknown#sst-cgl-045
Synon: MST N: Unknown#sst-cgl-045
Synon: RI: 540700,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A166020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A166020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/94ce336a-4cd3-4b0b-a5ea-c2a21d66980b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 853
Num Peaks: 13
 89 141; 105 150; 130 141; 154 234; 156 363; 
 160 885; 161 182; 169 161; 185 1000; 186 168; 
 218 110; 271 440; 275 154; 

Name: M000000_A166021-101-xxx_NA_540995,38_PRED_MDN35_FAME_Unknown#sst-cgl-046
Synon: MST N: Unknown#sst-cgl-046
Synon: RI: 540995,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A166021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A166021-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2fc18fe3-aa3b-49a9-87a1-31a161076083.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 854
Num Peaks: 15
 156 390; 169 454; 243 309; 245 94; 257 158; 
 258 78; 271 1000; 272 194; 273 83; 286 117; 
 306 58; 332 78; 350 48; 372 45; 478 37; 

Name: M000000_A166022-101-xxx_NA_544130,31_PRED_MDN35_FAME_Unknown#bth-pae-047
Synon: MST N: Unknown#bth-pae-047
Synon: RI: 544130,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A166022-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A166022-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f41ea070-cca4-4f59-a8dc-6a9069e05eda.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 855
Num Peaks: 163
 70 22; 71 7; 76 14; 79 23; 80 5; 
 82 4; 84 70; 85 6; 86 107; 87 16; 
 88 10; 89 28; 90 9; 91 4; 93 40; 
 96 11; 97 4; 98 17; 100 71; 101 18; 
 102 69; 103 10; 104 9; 105 14; 106 7; 
 107 6; 108 5; 109 7; 110 12; 112 12; 
 113 5; 115 13; 119 10; 120 6; 121 9; 
 124 5; 125 6; 126 4; 128 19; 130 34; 
 132 10; 133 45; 134 9; 135 13; 136 5; 
 138 2; 139 3; 140 3; 142 12; 144 19; 
 145 5; 150 9; 151 9; 152 11; 153 5; 
 156 28; 158 21; 160 14; 161 5; 162 4; 
 164 2; 165 5; 166 4; 169 8; 170 9; 
 172 17; 174 1000; 175 134; 176 159; 177 23; 
 178 11; 179 7; 182 4; 183 10; 191 53; 
 194 4; 196 6; 197 7; 198 5; 199 2; 
 200 6; 202 15; 206 8; 207 10; 210 4; 
 213 4; 214 4; 215 2; 218 35; 219 17; 
 220 25; 221 11; 222 42; 223 11; 224 7; 
 230 7; 232 7; 233 3; 235 3; 236 3; 
 241 6; 244 22; 248 37; 250 7; 251 4; 
 252 2; 253 3; 255 7; 256 14; 257 5; 
 258 4; 259 5; 260 3; 261 2; 263 1; 
 264 5; 265 3; 271 5; 272 3; 275 38; 
 276 10; 277 4; 278 7; 279 3; 281 8; 
 282 3; 288 3; 289 4; 294 1; 295 2; 
 296 2; 300 10; 302 17; 309 1; 314 8; 
 324 7; 325 3; 326 8; 332 2; 333 3; 
 334 7; 346 1; 350 1; 356 1; 359 3; 
 360 1; 366 1; 373 3; 378 1; 383 1; 
 392 59; 394 10; 415 1; 416 1; 426 1; 
 429 1; 433 1; 434 1; 452 3; 453 2; 
 454 1; 461 1; 466 1; 

Name: M000021_A167001-101-xxx_NA_529546,06_TRUE_MDN35_FAME_Homocysteine (3TMS)
Synon: MST N: Homocysteine (3TMS)
Synon: RI: 529546,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A167001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A167001-101-xxx_
Synon: MST SEL MASS: 234|351|261|128|119
Synon: METB: M000021_DL-_correct
Synon: METB N: 2-Amino-4-mercaptobutyric acid
Synon: METB N: 2-amino-4-sulfanylbutanoic acid
Synon: METB N: DL-Homocysteine
Synon: METB N: Hcy
Synon: METB N: homocysteine
Synon: METB N: Homocysteine
Synon: METB N: homocysteine,N,O,S-TBS
Synon: METB CAS: 454-29-5
Synon: METB KEGG: C00155
Synon: METB MAPMAN: Homocysteine
Synon: METB InChI: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
Synon: METB InChIKey: FFFHZYDWPBMWHY-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e67b12e6-57e3-45ce-8128-9b930d8a2ad5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H33NO2SSi3
MW: 351,729
CAS#: NA
Comment: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 857
Num Peaks: 107
 70 19; 71 12; 76 26; 77 121; 78 10; 
 82 21; 83 13; 84 24; 85 15; 86 27; 
 87 12; 88 8; 89 33; 90 19; 91 44; 
 92 9; 93 19; 96 4; 97 7; 98 71; 
 99 15; 100 217; 101 48; 102 29; 103 58; 
 104 8; 105 15; 106 4; 110 3; 112 25; 
 113 7; 114 78; 115 30; 116 10; 117 26; 
 118 19; 119 234; 120 26; 121 22; 126 17; 
 128 1000; 129 140; 130 72; 131 39; 132 36; 
 133 71; 134 13; 135 9; 140 2; 142 4; 
 144 15; 145 3; 146 36; 150 7; 151 3; 
 156 15; 157 8; 158 8; 159 6; 160 13; 
 161 7; 162 13; 163 14; 164 3; 165 7; 
 172 21; 173 9; 174 16; 175 4; 176 3; 
 186 4; 188 11; 189 5; 190 4; 191 3; 
 200 7; 202 88; 203 20; 204 9; 216 4; 
 218 73; 219 133; 220 30; 221 12; 230 31; 
 231 5; 232 26; 234 803; 235 168; 236 108; 
 237 18; 238 5; 245 19; 246 26; 247 6; 
 248 3; 261 41; 262 10; 263 7; 308 51; 
 309 15; 310 11; 336 6; 351 82; 352 26; 
 353 16; 354 4; 

Name: M000581_A167002-101-xxx_NA_498992,12_TRUE_MDN35_FAME_Arabinose (1MEOX) (4TMS) MP
Synon: MST N: Arabinose (1MEOX) (4TMS) MP
Synon: RI: 498992,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A167002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A167002-101-xxx_
Synon: MST SEL MASS: 307|217|160|103|189
Synon: METB: M000581_L-, pyr_rare
Synon: METB N: Arabinopyranose, D-
Synon: METB N: Arabinopyranose, L-
Synon: METB N: Arabinose
Synon: METB N: Arabinose, D-
Synon: METB N: D-(-)-Arabinose
Synon: METB N: D-arabinopyranose
Synon: METB N: D-Arabinopyranose (9CI)
Synon: METB N: D-Arabinose (9CI)
Synon: METB N: L-arabinopyranose
Synon: METB N: L-Arabinopyranose (9CI)
Synon: METB N: L-Arabinose
Synon: METB KEGG: C00181
Synon: METB InChI: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1
Synon: METB InChIKey: SRBFZHDQGSBBOR-HWQSCIPKSA-N
Synon: METB CLASS: Sugar (Pentose, aldose)
Synon: METB: M000581_D-_preferred
Synon: METB N: Arabinopyranose, D-
Synon: METB N: Arabinopyranose, L-
Synon: METB N: Arabinose
Synon: METB N: Arabinose, D-
Synon: METB N: D-(-)-Arabinose
Synon: METB N: D-arabinopyranose
Synon: METB N: D-Arabinopyranose (9CI)
Synon: METB N: D-Arabinose (9CI)
Synon: METB N: L-arabinopyranose
Synon: METB N: L-Arabinopyranose (9CI)
Synon: METB N: L-Arabinose
Synon: METB CAS: 10323-20-3
Synon: METB KEGG: C00181
Synon: METB MAPMAN: Arabinose
Synon: METB InChI: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m1/s1
Synon: METB InChIKey: SRBFZHDQGSBBOR-ZRMNMSDTSA-N
Synon: METB CLASS: Sugar (Pentose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7dc55705-0fc3-4bc3-9eb7-1380d6e50bfe.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H45NO5Si4
MW: 467,896
CAS#: NA
Comment: consensus spectrum of 22 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 858
Num Peaks: 109
 70 20; 71 38; 76 14; 82 11; 85 26; 
 86 13; 87 12; 88 14; 89 98; 90 10; 
 91 6; 99 10; 100 41; 101 32; 103 1000; 
 104 97; 105 68; 111 4; 112 4; 113 17; 
 114 18; 115 14; 116 11; 117 96; 118 11; 
 119 16; 126 10; 127 10; 128 6; 129 91; 
 130 22; 131 44; 132 9; 133 112; 134 16; 
 135 11; 140 7; 141 4; 142 8; 143 21; 
 144 5; 145 13; 150 7; 151 5; 157 8; 
 158 13; 159 8; 160 96; 161 26; 162 8; 
 163 20; 164 5; 168 12; 172 7; 173 10; 
 174 20; 175 14; 176 5; 177 9; 184 4; 
 189 122; 190 25; 191 41; 192 7; 193 7; 
 198 10; 200 5; 201 9; 203 9; 204 43; 
 205 54; 206 12; 207 16; 215 5; 216 15; 
 217 568; 218 116; 219 53; 220 11; 221 13; 
 222 5; 230 5; 231 12; 232 7; 233 44; 
 234 23; 235 9; 240 5; 242 6; 246 5; 
 248 6; 256 10; 262 19; 263 6; 274 8; 
 277 65; 278 22; 279 12; 280 6; 291 9; 
 305 5; 306 5; 307 271; 308 78; 309 45; 
 310 9; 330 8; 331 11; 332 7; 

Name: M000000_A167003-101-xxx_NA_544010,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 544010,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A167003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A167003-101-xxx_
Synon: MST SEL MASS: 288|98|362|346|244
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/91128f82-7933-4447-ae2f-9a13bd27234a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 859
Num Peaks: 31
 70 57; 82 246; 84 16; 98 1000; 99 78; 
 110 30; 114 35; 116 27; 130 15; 140 11; 
 154 7; 156 92; 157 15; 170 91; 184 34; 
 186 8; 198 10; 200 19; 216 14; 230 6; 
 232 13; 244 29; 287 29; 288 905; 289 230; 
 290 87; 291 14; 318 13; 319 7; 346 19; 
 347 7; 

Name: M000000_A167004-101-xxx_NA_543640,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 543640,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A167004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A167004-101-xxx_
Synon: MST SEL MASS: 275|244|219|346|302
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/503144ef-b37b-4d3e-b988-df0f573511f9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 860
Num Peaks: 41
 89 284; 100 258; 101 49; 102 130; 114 79; 
 115 42; 117 39; 127 149; 128 256; 129 54; 
 130 42; 131 49; 132 39; 133 68; 142 154; 
 144 110; 145 117; 155 289; 156 221; 157 32; 
 158 38; 171 279; 172 68; 174 135; 185 56; 
 186 32; 203 28; 218 58; 219 91; 243 21; 
 244 154; 245 65; 259 14; 271 70; 272 65; 
 275 1000; 276 217; 277 82; 287 21; 302 54; 
 346 37; 

Name: M000000_A167005-101-xxx_NA_539337,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 539337,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A167005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A167005-101-xxx_
Synon: MST SEL MASS: 96|110|138|185|170
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cdc60e2a-e7f1-41ee-b242-8c0286b945b5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 861
Num Peaks: 79
 70 36; 71 13; 72 17; 76 28; 77 39; 
 78 9; 79 129; 80 179; 81 171; 82 269; 
 83 294; 84 28; 85 13; 87 57; 88 6; 
 89 33; 90 5; 91 51; 92 8; 93 114; 
 94 180; 95 87; 96 1000; 97 142; 98 9; 
 99 7; 100 7; 101 11; 102 7; 103 142; 
 104 13; 105 16; 106 5; 107 8; 108 165; 
 109 60; 110 223; 111 24; 114 4; 115 5; 
 117 33; 118 4; 119 28; 120 17; 121 24; 
 122 71; 123 8; 124 13; 127 6; 129 12; 
 130 5; 131 9; 133 19; 134 59; 135 10; 
 136 65; 137 11; 138 189; 139 18; 143 5; 
 145 14; 151 5; 153 17; 160 9; 170 54; 
 171 7; 184 5; 185 120; 186 14; 187 5; 
 189 11; 204 6; 205 5; 211 4; 217 46; 
 218 10; 233 4; 307 14; 308 4; 

Name: M000000_A167006-101-xxx_NA_544685_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 544685
Synon: RI MDN35 FAME: PRED
Synon: MST: A167006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A167006-101-xxx_
Synon: MST SEL MASS: 247|232|185|219|201
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2ba90c9f-481a-4216-8883-dc9e225c70b9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 862
Num Peaks: 101
 76 99; 77 46; 83 359; 84 222; 85 35; 
 86 67; 87 14; 89 46; 90 25; 93 11; 
 98 56; 99 70; 100 28; 101 32; 102 113; 
 105 56; 107 11; 110 14; 111 127; 112 32; 
 113 32; 114 74; 115 257; 118 35; 119 21; 
 122 21; 124 39; 125 11; 128 60; 129 35; 
 130 46; 131 229; 133 95; 134 32; 139 102; 
 140 176; 142 49; 144 32; 145 11; 150 32; 
 155 183; 156 430; 157 194; 158 254; 162 25; 
 167 169; 168 60; 172 28; 173 218; 180 11; 
 185 651; 186 88; 188 155; 189 49; 190 74; 
 191 14; 196 11; 199 14; 200 56; 201 116; 
 203 35; 204 74; 205 18; 206 60; 212 99; 
 213 11; 214 18; 215 18; 217 92; 218 18; 
 219 137; 220 35; 228 18; 229 215; 230 88; 
 231 169; 232 1000; 233 187; 234 120; 235 18; 
 240 21; 241 46; 242 14; 247 982; 248 278; 
 249 109; 250 11; 254 11; 257 81; 260 11; 
 262 18; 266 11; 273 14; 275 21; 281 21; 
 288 11; 299 14; 315 14; 331 11; 332 11; 
 348 21; 

Name: M000473_A167009-101-xxx_NA_554708_TRUE_MDN35_FAME_Cysteine, N-acetyl- (3TMS)
Synon: MST N: Cysteine, N-acetyl- (3TMS)
Synon: RI: 554708
Synon: RI MDN35 FAME: TRUE
Synon: MST: A167009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A167009-101-xxx_
Synon: MST SEL MASS: 218|260|364|100|233
Synon: METB: M000473_DL-_correct
Synon: METB N: (2R)-2-acetylamino-3-sulfanylpropanoic acid
Synon: METB N: (R)-2-acetylamino-3-mercaptopropanoic acid
Synon: METB N: (R)-mercapturic acid
Synon: METB N: acetilcisteina
Synon: METB N: Acetylcysteine
Synon: METB N: acetylcysteinum
Synon: METB N: Cysteine, N-acetyl-
Synon: METB N: L-acetylcysteine
Synon: METB N: L-alpha-acetamido-beta-mercaptopropionic acid
Synon: METB N: mercapturic acid
Synon: METB N: N-acetylcysteine
Synon: METB N: N-acetyl-L-(+)-cysteine
Synon: METB N: N-acetyl-L-cysteine
Synon: METB N: N-Acetyl-L-cysteine
Synon: METB N: N-Acetyl-L-Cysteine
Synon: METB KEGG: C06809
Synon: METB InChI: InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)
Synon: METB InChIKey: PWKSKIMOESPYIA-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino, N-acyl-)
Synon: METB: M000473_NA_preferred
Synon: METB N: (2R)-2-acetylamino-3-sulfanylpropanoic acid
Synon: METB N: (R)-2-acetylamino-3-mercaptopropanoic acid
Synon: METB N: (R)-mercapturic acid
Synon: METB N: acetilcisteina
Synon: METB N: Acetylcysteine
Synon: METB N: acetylcysteinum
Synon: METB N: Cysteine, N-acetyl-
Synon: METB N: L-acetylcysteine
Synon: METB N: L-alpha-acetamido-beta-mercaptopropionic acid
Synon: METB N: mercapturic acid
Synon: METB N: N-acetylcysteine
Synon: METB N: N-acetyl-L-(+)-cysteine
Synon: METB N: N-acetyl-L-cysteine
Synon: METB N: N-Acetyl-L-cysteine
Synon: METB N: N-Acetyl-L-Cysteine
Synon: METB CAS: 616-91-1
Synon: METB KEGG: C06809
Synon: METB InChI: InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
Synon: METB InChIKey: PWKSKIMOESPYIA-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino, N-acyl-)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/802b8bfc-7826-4eb4-8a0a-92a4b23ea0d6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H33NO3SSi3
MW: 379,740
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 863
Num Peaks: 301
 70 47; 71 30; 72 103; 76 72; 77 82; 
 78 6; 79 9; 80 2; 81 2; 82 28; 
 83 11; 84 93; 85 43; 86 52; 87 122; 
 88 12; 89 21; 90 32; 91 103; 92 12; 
 93 17; 94 2; 95 3; 96 2; 97 4; 
 98 24; 99 21; 100 1000; 101 100; 102 63; 
 103 30; 104 7; 105 30; 106 18; 107 4; 
 110 2; 111 5; 112 22; 113 10; 114 74; 
 115 50; 116 272; 117 91; 118 23; 119 45; 
 120 6; 121 14; 122 2; 123 1; 124 2; 
 125 1; 126 7; 127 15; 128 19; 129 80; 
 130 45; 131 99; 132 149; 133 182; 134 32; 
 135 19; 136 3; 138 1; 139 0; 140 6; 
 141 3; 142 93; 143 18; 144 26; 145 9; 
 146 32; 150 18; 151 9; 152 1; 153 1; 
 154 2; 155 23; 156 104; 157 31; 158 29; 
 159 23; 160 10; 161 26; 162 5; 163 44; 
 164 6; 165 10; 166 2; 167 1; 168 1; 
 169 1; 170 5; 171 4; 172 56; 173 119; 
 174 37; 175 20; 176 5; 177 3; 178 1; 
 179 9; 180 2; 181 1; 182 1; 183 10; 
 184 47; 185 7; 186 15; 187 2; 188 18; 
 189 5; 190 9; 191 6; 192 2; 193 1; 
 194 0; 195 0; 196 0; 197 0; 198 0; 
 199 1; 200 5; 201 5; 202 8; 203 17; 
 204 126; 205 72; 206 23; 207 9; 208 2; 
 209 1; 210 1; 211 0; 212 0; 213 0; 
 214 2; 215 60; 216 14; 217 6; 218 862; 
 219 176; 220 183; 221 88; 222 28; 223 10; 
 224 2; 225 1; 226 1; 227 0; 228 0; 
 230 9; 231 2; 232 4; 233 148; 234 32; 
 235 22; 236 5; 237 3; 238 2; 239 1; 
 240 1; 241 1; 242 1; 243 1; 244 1; 
 245 12; 246 14; 247 10; 248 41; 249 14; 
 250 6; 251 2; 252 1; 253 0; 254 0; 
 258 59; 259 13; 260 472; 261 105; 262 192; 
 263 39; 264 22; 265 4; 266 1; 267 1; 
 268 0; 269 0; 272 1; 273 1; 274 29; 
 275 6; 276 3; 277 1; 278 1; 279 1; 
 280 1; 281 1; 282 0; 283 0; 290 1; 
 291 1; 292 3; 293 1; 294 6; 295 3; 
 296 2; 297 1; 309 0; 310 0; 311 0; 
 313 0; 317 0; 318 2; 319 0; 320 1; 
 321 1; 322 0; 323 1; 324 1; 325 0; 
 326 0; 327 0; 328 0; 332 0; 333 14; 
 334 5; 335 3; 336 16; 337 6; 338 4; 
 339 1; 340 1; 341 0; 342 0; 343 0; 
 344 0; 345 0; 346 12; 347 4; 348 2; 
 349 0; 351 0; 357 0; 359 0; 361 0; 
 363 6; 364 135; 365 44; 366 25; 367 6; 
 368 2; 369 0; 370 0; 379 3; 380 1; 
 381 0; 382 0; 385 0; 386 0; 387 0; 
 388 0; 400 0; 401 0; 406 0; 407 0; 
 414 0; 420 0; 422 0; 425 0; 427 0; 
 439 0; 441 0; 465 0; 469 0; 474 0; 
 476 0; 478 0; 491 0; 493 0; 497 0; 
 498 0; 503 0; 505 0; 511 0; 513 0; 
 515 0; 531 0; 532 0; 534 0; 537 0; 
 540 0; 543 0; 552 0; 555 0; 563 0; 
 564 0; 573 0; 579 0; 583 0; 593 0; 
 594 0; 

Name: M000581_A167010-101-xxx_NA_544449,75_PRED_MDN35_FAME_Arabinose (1MEOX) (4TMS) BP
Synon: MST N: Arabinose (1MEOX) (4TMS) BP
Synon: RI: 544449,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A167010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A167010-101-xxx_
Synon: MST SEL MASS: 307|217|160|103|189
Synon: METB: M000581_L-, pyr_rare
Synon: METB N: Arabinopyranose, D-
Synon: METB N: Arabinopyranose, L-
Synon: METB N: Arabinose
Synon: METB N: Arabinose, D-
Synon: METB N: D-(-)-Arabinose
Synon: METB N: D-arabinopyranose
Synon: METB N: D-Arabinopyranose (9CI)
Synon: METB N: D-Arabinose (9CI)
Synon: METB N: L-arabinopyranose
Synon: METB N: L-Arabinopyranose (9CI)
Synon: METB N: L-Arabinose
Synon: METB KEGG: C00181
Synon: METB InChI: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1
Synon: METB InChIKey: SRBFZHDQGSBBOR-HWQSCIPKSA-N
Synon: METB CLASS: Sugar (Pentose, aldose)
Synon: METB: M000581_D-_preferred
Synon: METB N: Arabinopyranose, D-
Synon: METB N: Arabinopyranose, L-
Synon: METB N: Arabinose
Synon: METB N: Arabinose, D-
Synon: METB N: D-(-)-Arabinose
Synon: METB N: D-arabinopyranose
Synon: METB N: D-Arabinopyranose (9CI)
Synon: METB N: D-Arabinose (9CI)
Synon: METB N: L-arabinopyranose
Synon: METB N: L-Arabinopyranose (9CI)
Synon: METB N: L-Arabinose
Synon: METB CAS: 10323-20-3
Synon: METB KEGG: C00181
Synon: METB MAPMAN: Arabinose
Synon: METB InChI: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m1/s1
Synon: METB InChIKey: SRBFZHDQGSBBOR-ZRMNMSDTSA-N
Synon: METB CLASS: Sugar (Pentose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3914b0f2-cac7-49bc-a905-91b6e342f219.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H45NO5Si4
MW: 467,896
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 864
Num Peaks: 146
 70 21; 71 17; 76 45; 77 55; 82 7; 
 83 5; 84 35; 85 18; 86 16; 87 18; 
 88 14; 89 155; 90 15; 91 11; 94 3; 
 98 5; 99 16; 100 46; 101 69; 103 1000; 
 104 111; 105 80; 106 5; 107 2; 111 5; 
 112 5; 113 13; 114 25; 115 26; 116 25; 
 117 148; 118 16; 119 24; 120 2; 121 1; 
 126 9; 127 9; 128 11; 129 105; 130 26; 
 131 64; 132 11; 133 188; 134 24; 135 15; 
 136 1; 140 2; 141 3; 142 12; 143 34; 
 144 6; 145 18; 150 7; 151 5; 152 4; 
 154 2; 156 2; 157 7; 158 14; 159 6; 
 160 143; 161 29; 162 8; 163 25; 164 3; 
 167 1; 168 12; 169 3; 170 3; 172 10; 
 173 12; 174 23; 175 21; 176 3; 177 8; 
 185 1; 186 4; 187 2; 189 170; 190 32; 
 191 62; 192 10; 193 5; 198 11; 200 4; 
 201 11; 202 3; 203 8; 204 78; 205 94; 
 206 19; 207 17; 208 3; 209 1; 215 3; 
 216 17; 217 693; 218 157; 219 67; 220 9; 
 221 19; 222 3; 223 2; 227 1; 228 4; 
 230 3; 231 18; 232 9; 233 40; 234 22; 
 235 8; 240 3; 242 7; 243 3; 244 2; 
 246 3; 248 7; 256 11; 257 8; 258 4; 
 262 19; 263 4; 265 1; 272 4; 274 10; 
 277 95; 278 24; 279 12; 288 5; 290 2; 
 291 11; 302 1; 304 1; 305 5; 307 342; 
 308 90; 309 56; 310 10; 311 2; 318 3; 
 330 8; 331 9; 332 3; 362 6; 365 1; 
 422 1; 

Name: M000582_A167011-101-xxx_NA_501489,22_TRUE_MDN35_FAME_Ribose (1MEOX) (4TMS) BP
Synon: MST N: Ribose (1MEOX) (4TMS) BP
Synon: RI: 501489,22
Synon: RI MDN35 FAME: TRUE
Synon: MST: A167011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A167011-101-xxx_
Synon: MST SEL MASS: 307|217|160|103|189
Synon: METB: M000582_DL-_correct
Synon: METB N: (2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
Synon: METB N: aldehydo-D-ribo-pentose
Synon: METB N: aldehydo-D-ribose
Synon: METB N: D-(-)-Ribose
Synon: METB N: D-ribo-2,3,4,5-tetrahydroxyvaleraldehyde
Synon: METB N: D-ribose
Synon: METB N: Ribose
Synon: METB KEGG: C00652
Synon: METB MAPMAN: ribose
Synon: METB InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2
Synon: METB InChIKey: PYMYPHUHKUWMLA-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Pentose, aldose)
Synon: METB: M000582_D-_preferred
Synon: METB N: (2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
Synon: METB N: aldehydo-D-ribo-pentose
Synon: METB N: aldehydo-D-ribose
Synon: METB N: D-(-)-Ribose
Synon: METB N: D-ribo-2,3,4,5-tetrahydroxyvaleraldehyde
Synon: METB N: D-ribose
Synon: METB N: Ribose
Synon: METB KEGG: C00652
Synon: METB MAPMAN: ribose
Synon: METB InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1
Synon: METB InChIKey: PYMYPHUHKUWMLA-LMVFSUKVSA-N
Synon: METB CLASS: Sugar (Pentose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/42c3d463-78b9-4cc2-8287-73ca89830ef5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H45NO5Si4
MW: 467,896
CAS#: 56196-08-8
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 865
Num Peaks: 244
 70 12; 71 7; 72 28; 76 7; 77 5; 
 78 0; 79 1; 80 1; 81 0; 82 7; 
 83 3; 84 5; 85 7; 86 12; 87 11; 
 88 7; 89 103; 90 10; 91 5; 92 0; 
 93 0; 94 2; 95 1; 96 1; 97 1; 
 98 4; 99 8; 100 39; 101 31; 102 20; 
 103 1000; 104 100; 105 71; 106 5; 107 1; 
 109 0; 110 1; 111 2; 112 4; 113 8; 
 114 20; 115 14; 116 10; 117 88; 118 10; 
 119 14; 120 1; 121 1; 124 0; 125 1; 
 126 4; 127 6; 128 7; 129 81; 130 19; 
 131 41; 132 8; 133 111; 134 16; 135 10; 
 136 1; 137 0; 138 0; 139 0; 140 2; 
 141 2; 142 7; 143 19; 144 3; 145 14; 
 146 3; 150 4; 151 2; 152 1; 153 0; 
 154 1; 155 1; 156 2; 157 5; 158 11; 
 159 4; 160 94; 161 23; 162 6; 163 17; 
 164 3; 165 2; 166 1; 167 1; 168 7; 
 169 3; 170 2; 171 1; 172 4; 173 7; 
 174 12; 175 11; 176 3; 177 4; 178 1; 
 179 1; 180 0; 181 0; 182 1; 183 0; 
 184 1; 185 1; 186 2; 187 1; 188 2; 
 189 122; 190 25; 191 33; 192 6; 193 3; 
 194 0; 195 0; 198 4; 199 1; 200 3; 
 201 4; 202 1; 203 3; 204 18; 205 28; 
 206 7; 207 5; 208 1; 209 0; 214 1; 
 215 2; 216 10; 217 358; 218 80; 219 37; 
 220 5; 221 8; 222 1; 223 1; 224 0; 
 226 0; 228 2; 229 1; 230 2; 231 6; 
 232 4; 233 24; 234 12; 235 4; 236 1; 
 237 0; 238 0; 239 0; 240 2; 241 1; 
 242 4; 243 2; 244 2; 245 1; 246 2; 
 247 1; 248 3; 249 1; 250 1; 251 0; 
 252 0; 253 0; 256 4; 257 3; 258 2; 
 259 1; 260 1; 261 1; 262 9; 263 3; 
 264 1; 265 1; 266 0; 267 0; 268 0; 
 269 0; 272 2; 273 1; 274 4; 275 1; 
 276 1; 277 30; 278 11; 279 6; 280 1; 
 281 0; 282 0; 283 0; 288 2; 289 0; 
 290 1; 291 3; 292 1; 293 0; 294 0; 
 295 0; 296 0; 297 0; 298 0; 299 0; 
 302 0; 303 0; 304 0; 305 1; 306 2; 
 307 117; 308 36; 309 19; 310 4; 311 1; 
 312 0; 313 0; 314 0; 315 0; 316 1; 
 318 1; 319 1; 320 0; 327 0; 328 0; 
 329 0; 330 2; 331 2; 332 1; 333 1; 
 344 0; 345 0; 346 0; 347 0; 348 0; 
 362 4; 363 1; 364 1; 452 1; 467 1; 
 505 0; 528 0; 576 0; 588 0; 

Name: M000848_A167012-101-xxx_NA_591093_TRUE_MDN35_FAME_Propionic acid, 3-ureido- (2TMS)
Synon: MST N: Propionic acid, 3-ureido- (2TMS)
Synon: RI: 591093
Synon: RI MDN35 FAME: TRUE
Synon: MST: A167012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A167012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000848_no_correct
Synon: METB N: 3-(carbamoylamino)propanoic acid
Synon: METB N: 3-[(aminocarbonyl)amino]propanoic acid
Synon: METB N: 3-Ureidopropanoate
Synon: METB N: 3-Ureidopropionate
Synon: METB N: 3-ureidopropionic acid
Synon: METB N: 3-Ureidopropionic acid
Synon: METB N: Alanine, beta-, N-carbamoyl-
Synon: METB N: beta-Ureidopropionic acid
Synon: METB N: N-(AMINOCARBONYL)-BETA-ALANINE
Synon: METB N: N-carbamoyl-beta-alanine
Synon: METB N: N-Carbamoyl-beta-alanine
Synon: METB N: N-Carbamyl-beta-alanine
Synon: METB N: Propanoic acid, 3-ureido-
Synon: METB CAS: 462-88-4
Synon: METB KEGG: C02642
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
Synon: METB InChIKey: JSJWCHRYRHKBBW-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Ureido)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6f6e2c5b-8188-428b-89c7-00ab9048e299.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H24N2O4Si2
MW: 292,480
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 866
Num Peaks: 130
 70 264; 71 68; 72 599; 76 103; 77 94; 
 78 10; 79 43; 80 6; 81 15; 82 21; 
 83 13; 84 54; 85 78; 86 218; 87 53; 
 88 44; 89 55; 90 9; 91 7; 92 3; 
 93 8; 94 1; 96 5; 97 12; 98 40; 
 99 135; 100 745; 101 199; 102 110; 103 58; 
 104 342; 105 33; 106 19; 110 3; 112 13; 
 113 23; 114 18; 115 54; 116 207; 117 797; 
 118 151; 119 58; 120 8; 121 4; 122 1; 
 123 35; 124 10; 125 33; 126 9; 127 91; 
 128 79; 129 1000; 130 98; 131 92; 132 76; 
 133 96; 134 18; 135 12; 138 0; 140 84; 
 141 36; 142 8; 143 60; 144 37; 145 68; 
 146 390; 150 10; 151 6; 154 1; 155 2; 
 158 5; 159 22; 160 94; 161 453; 162 239; 
 163 32; 164 11; 171 87; 172 31; 173 13; 
 174 13; 175 6; 176 252; 177 50; 178 35; 
 186 6; 187 2; 188 2; 189 16; 190 12; 
 191 2; 193 0; 198 1; 201 36; 202 8; 
 203 3; 204 14; 205 1; 207 2; 218 37; 
 219 18; 220 13; 227 0; 231 4; 232 8; 
 239 1; 243 36; 244 14; 245 5; 251 0; 
 253 0; 256 0; 258 6; 259 2; 261 126; 
 262 24; 263 16; 264 4; 276 5; 277 2; 
 332 0; 367 0; 417 0; 422 0; 455 0; 
 463 2; 510 0; 573 1; 586 0; 587 0; 

Name: M000972_A167013-101-xxx_NA_558133,69_TRUE_MDN35_FAME_Methionine, N-acetyl- (2TMS)
Synon: MST N: Methionine, N-acetyl- (2TMS)
Synon: RI: 558133,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A167013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A167013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000972_NA_correct
Synon: METB N: Methionine, N-acetyl-
Synon: METB KEGG: C02712
Synon: METB InChI: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
Synon: METB InChIKey: XUYPXLNMDZIRQH-LURJTMIESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/99ab50ba-b35e-4936-8fc0-2d62c90babd0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H29NO3SSi2
MW: 335,612
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 867
Num Peaks: 200
 70 53; 71 68; 72 111; 76 84; 77 122; 
 78 15; 79 11; 80 19; 81 14; 82 98; 
 83 30; 84 58; 85 83; 86 56; 87 142; 
 88 58; 89 26; 90 12; 91 26; 92 6; 
 93 12; 94 6; 95 2; 96 4; 97 8; 
 98 304; 99 330; 100 1000; 101 253; 102 116; 
 103 41; 104 39; 105 43; 106 3; 107 8; 
 108 8; 109 7; 110 8; 111 8; 112 127; 
 113 26; 114 145; 115 53; 116 807; 117 131; 
 118 53; 119 28; 120 5; 121 8; 122 3; 
 123 1; 124 2; 125 3; 126 14; 127 19; 
 128 258; 129 129; 130 95; 131 78; 132 48; 
 133 105; 134 17; 135 7; 136 2; 138 2; 
 139 2; 140 33; 141 9; 142 66; 143 304; 
 144 104; 145 26; 146 30; 150 10; 151 3; 
 152 3; 153 1; 154 11; 155 8; 156 320; 
 157 61; 158 76; 159 12; 160 37; 161 18; 
 162 9; 163 22; 164 3; 165 3; 168 1; 
 169 2; 170 219; 171 899; 172 197; 173 79; 
 174 91; 175 18; 176 59; 177 18; 178 7; 
 179 6; 182 1; 183 1; 184 416; 185 63; 
 186 37; 187 9; 188 10; 189 67; 190 15; 
 191 5; 196 1; 197 2; 198 7; 199 8; 
 200 49; 201 6; 202 61; 203 17; 204 8; 
 205 6; 207 2; 212 2; 213 3; 214 3; 
 215 2; 216 3; 217 7; 218 158; 219 25; 
 220 16; 221 1; 222 2; 223 2; 224 4; 
 225 2; 226 1; 227 4; 228 2; 229 2; 
 230 16; 231 2; 232 11; 233 1; 234 3; 
 235 3; 236 3; 237 1; 238 3; 239 1; 
 244 67; 245 24; 246 15; 247 5; 248 6; 
 250 19; 251 7; 252 3; 253 3; 259 0; 
 260 6; 261 476; 262 106; 263 52; 264 9; 
 265 2; 267 1; 274 209; 275 50; 276 19; 
 277 4; 278 1; 279 9; 280 1; 281 1; 
 288 4; 289 4; 292 72; 293 25; 294 12; 
 295 6; 296 3; 302 0; 310 4; 311 3; 
 312 5; 314 3; 319 3; 320 72; 321 21; 
 322 11; 323 5; 329 0; 335 5; 336 1; 
 337 3; 339 1; 368 2; 429 2; 575 1; 

Name: M001117_A167014-101-xxx_NA_572068,44_TRUE_MDN35_FAME_Oxaloacetate (1MEOX) (3TMS) MP
Synon: MST N: Oxaloacetate (1MEOX) (3TMS) MP
Synon: RI: 572068,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A167014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A167014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001117_NA_correct
Synon: METB N: 2-oxobutanedioic acid
Synon: METB N: 2-oxosuccinic acid
Synon: METB N: 2-Oxosuccinic acid
Synon: METB N: 3-carboxy-3-oxopropanoic acid
Synon: METB N: ketosuccinic acid
Synon: METB N: keto-succinic acid
Synon: METB N: OAA
Synon: METB N: Oxalacetic acid
Synon: METB N: Oxaloacetate
Synon: METB N: oxaloacetic acid
Synon: METB N: Oxaloacetic acid
Synon: METB N: oxobutanedioic acid
Synon: METB N: Oxosuccinic acid
Synon: METB CAS: 328-42-7
Synon: METB KEGG: C00036
Synon: METB InChI: InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)
Synon: METB InChIKey: KHPXUQMNIQBQEV-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c2dc5eb0-a0d1-4099-89b6-97487847ec3f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H31NO5Si3
MW: 377,656
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 868
Num Peaks: 214
 70 93; 71 61; 72 260; 76 56; 77 83; 
 78 6; 79 8; 80 4; 81 9; 82 77; 
 83 48; 84 71; 85 33; 86 21; 87 34; 
 88 11; 89 1000; 90 80; 91 42; 92 3; 
 93 9; 94 5; 95 6; 96 6; 97 87; 
 98 585; 99 104; 100 43; 101 35; 102 20; 
 103 68; 104 9; 105 16; 107 1; 109 1; 
 110 40; 111 3; 112 13; 113 41; 114 11; 
 115 48; 116 44; 117 118; 118 14; 119 30; 
 120 3; 121 2; 122 1; 124 6; 125 5; 
 126 25; 127 10; 128 14; 129 159; 130 21; 
 131 191; 132 35; 133 629; 134 87; 135 45; 
 136 4; 137 2; 138 2; 139 1; 140 220; 
 141 40; 142 64; 143 13; 144 12; 145 7; 
 146 7; 150 15; 151 6; 152 1; 154 7; 
 155 5; 156 51; 157 19; 158 20; 159 11; 
 160 5; 161 63; 162 13; 163 95; 164 14; 
 165 7; 166 2; 167 1; 168 1; 169 4; 
 170 183; 171 32; 172 106; 173 24; 174 16; 
 175 10; 176 3; 177 5; 178 2; 184 30; 
 185 6; 186 15; 187 12; 188 12; 189 16; 
 190 13; 191 10; 192 1; 193 1; 198 2; 
 199 2; 200 93; 201 13; 202 13; 203 4; 
 204 22; 205 7; 206 4; 207 8; 208 2; 
 212 3; 213 3; 214 237; 215 100; 216 29; 
 217 7; 218 8; 219 4; 220 4; 221 17; 
 222 4; 223 3; 227 0; 228 121; 229 68; 
 230 57; 231 12; 232 6; 233 2; 235 1; 
 237 0; 242 2; 243 1; 244 3; 245 4; 
 246 375; 247 78; 248 31; 249 5; 250 2; 
 251 1; 256 1; 258 5; 259 2; 260 121; 
 261 25; 262 10; 263 3; 264 1; 266 1; 
 274 2; 277 1; 279 1; 280 1; 281 4; 
 282 2; 283 0; 288 3; 289 3; 290 5; 
 292 1; 293 0; 294 0; 296 0; 297 0; 
 303 2; 304 3; 305 2; 306 1; 307 0; 
 316 1; 317 1; 318 31; 319 12; 320 4; 
 321 2; 324 0; 328 0; 332 5; 333 2; 
 334 1; 335 1; 336 0; 339 1; 345 0; 
 346 7; 347 4; 348 2; 361 1; 362 12; 
 363 5; 364 3; 376 1; 377 36; 378 11; 
 379 4; 380 1; 403 0; 439 0; 448 1; 
 449 1; 501 0; 547 0; 580 0; 

Name: M000879_A167015-101-xxx_NA_511957,25_TRUE_MDN35_FAME_similar to NA (Ribulose like)
Synon: MST N: similar to NA (Ribulose like)
Synon: RI: 511957,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A167015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A167015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000879_D-_correct
Synon: METB N: D- Adonose
Synon: METB N: D-Arabinoketose
Synon: METB N: D-Arabinulose
Synon: METB N: D-erythro-2-Pentulose
Synon: METB N: D-erythro-pent-2-ulose
Synon: METB N: D-Riboketose
Synon: METB N: D-ribulose
Synon: METB N: D-Ribulose
Synon: METB N: D-Rul
Synon: METB N: Ribulose
Synon: METB CAS: 488-84-6
Synon: METB KEGG: C00309
Synon: METB InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1
Synon: METB InChIKey: ZAQJHHRNXZUBTE-NQXXGFSBSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f6c45339-ddba-4daf-a452-db5609dcd58a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H45NO5Si4
MW: 467,896
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 869
Num Peaks: 412
 70 30; 71 21; 72 73; 76 24; 77 36; 
 78 4; 79 14; 80 2; 81 2; 82 11; 
 83 7; 84 99; 85 24; 86 14; 87 27; 
 88 21; 89 418; 90 34; 91 19; 92 2; 
 93 2; 94 5; 95 2; 96 4; 97 2; 
 98 10; 99 12; 100 64; 101 169; 102 41; 
 103 1000; 104 95; 105 82; 106 5; 107 3; 
 108 1; 109 2; 110 3; 111 2; 112 8; 
 113 31; 114 63; 115 37; 116 162; 117 827; 
 118 88; 119 68; 120 7; 121 3; 122 1; 
 123 1; 124 1; 125 2; 126 33; 127 9; 
 128 35; 129 43; 130 39; 131 155; 132 24; 
 133 654; 134 80; 135 38; 136 3; 137 1; 
 138 1; 139 1; 140 3; 141 9; 142 47; 
 143 18; 144 18; 145 7; 146 4; 150 13; 
 151 5; 152 2; 153 1; 154 6; 155 3; 
 156 51; 157 11; 158 12; 159 10; 160 3; 
 161 4; 162 1; 163 29; 164 5; 165 3; 
 166 3; 167 1; 168 5; 169 2; 170 9; 
 171 9; 172 143; 173 155; 174 25; 175 29; 
 176 5; 177 12; 178 2; 179 1; 180 1; 
 181 0; 182 1; 183 1; 184 14; 185 2; 
 186 25; 187 8; 188 7; 189 155; 190 32; 
 191 298; 192 51; 193 24; 194 3; 195 1; 
 196 1; 197 1; 198 1; 199 1; 200 12; 
 201 83; 202 259; 203 44; 204 23; 205 201; 
 206 42; 207 32; 208 5; 209 2; 210 1; 
 211 0; 212 0; 213 0; 214 14; 215 6; 
 216 19; 217 22; 218 8; 219 3; 220 1; 
 221 14; 222 3; 223 2; 224 0; 225 0; 
 226 0; 227 0; 228 3; 229 5; 230 8; 
 231 3; 232 28; 233 7; 234 2; 235 3; 
 236 1; 237 1; 238 1; 239 0; 240 0; 
 241 0; 242 2; 243 2; 244 118; 245 36; 
 246 18; 247 4; 248 1; 249 1; 250 0; 
 251 0; 252 0; 253 0; 254 0; 255 0; 
 256 4; 257 2; 258 2; 259 1; 260 2; 
 261 5; 262 2; 263 31; 264 9; 265 4; 
 266 1; 267 1; 268 0; 269 0; 270 0; 
 271 0; 272 1; 273 1; 274 86; 275 25; 
 276 10; 277 2; 278 1; 279 1; 280 0; 
 281 0; 282 0; 283 0; 284 0; 285 0; 
 286 0; 287 6; 288 29; 289 7; 290 4; 
 291 2; 292 1; 293 1; 294 1; 295 0; 
 296 0; 297 0; 298 0; 299 0; 300 0; 
 302 2; 303 1; 304 2; 305 2; 306 1; 
 307 0; 308 0; 309 0; 310 0; 311 0; 
 313 0; 314 0; 315 0; 316 1; 317 1; 
 318 13; 319 4; 320 3; 321 1; 322 1; 
 323 1; 324 1; 325 0; 326 0; 327 0; 
 328 0; 329 0; 330 1; 331 1; 332 2; 
 333 5; 334 2; 335 2; 336 1; 340 0; 
 341 0; 342 0; 344 0; 345 0; 346 4; 
 347 2; 348 1; 349 0; 351 0; 354 0; 
 357 0; 358 0; 359 0; 360 1; 361 1; 
 362 1; 363 1; 364 39; 365 13; 366 6; 
 367 2; 368 0; 369 0; 370 0; 371 0; 
 372 0; 373 0; 374 0; 375 0; 376 1; 
 377 1; 378 0; 379 0; 380 0; 381 0; 
 382 0; 383 0; 385 0; 386 0; 388 0; 
 389 0; 390 0; 391 0; 392 0; 393 0; 
 394 0; 396 1; 399 0; 400 0; 403 0; 
 404 0; 405 0; 408 0; 409 0; 410 0; 
 412 0; 414 0; 416 2; 418 0; 419 0; 
 420 0; 421 0; 422 0; 424 0; 426 0; 
 430 0; 432 0; 433 1; 434 1; 435 0; 
 436 2; 437 1; 438 1; 439 0; 440 0; 
 444 0; 447 1; 448 0; 449 0; 450 0; 
 452 1; 453 0; 454 0; 455 0; 460 0; 
 463 0; 465 0; 466 1; 467 10; 468 6; 
 469 3; 470 1; 471 0; 472 0; 473 0; 
 474 0; 475 0; 476 0; 477 0; 485 0; 
 488 0; 489 0; 491 0; 492 0; 493 0; 
 494 0; 495 0; 497 0; 499 1; 502 0; 
 504 0; 509 0; 510 0; 512 0; 513 0; 
 514 0; 518 0; 521 0; 526 0; 528 0; 
 529 0; 530 0; 531 1; 535 0; 537 0; 
 538 0; 539 0; 541 0; 545 0; 550 0; 
 551 0; 552 1; 553 0; 554 0; 556 0; 
 559 1; 561 0; 564 0; 566 0; 567 0; 
 571 1; 573 0; 574 0; 578 0; 580 0; 
 581 0; 585 0; 590 0; 591 1; 595 0; 
 596 0; 598 0; 

Name: M000000_A167016-101-xxx_NA_551359,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 551359,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A167016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A167016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9012341b-5d54-4dae-b4c1-a615eab48f3e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 870
Num Peaks: 205
 70 49; 71 30; 72 77; 76 74; 77 108; 
 78 8; 79 6; 80 3; 81 2; 82 5; 
 83 8; 84 65; 85 21; 86 86; 87 50; 
 88 223; 89 37; 90 33; 91 41; 92 9; 
 93 8; 94 1; 95 1; 96 2; 97 2; 
 98 22; 99 14; 100 576; 101 82; 102 50; 
 103 248; 104 28; 105 25; 106 4; 107 1; 
 108 1; 109 0; 110 2; 111 1; 112 5; 
 113 8; 114 22; 115 82; 116 70; 117 42; 
 118 15; 119 36; 120 7; 121 6; 122 1; 
 123 0; 124 0; 125 5; 126 2; 127 2; 
 128 22; 129 62; 130 78; 131 51; 132 66; 
 133 76; 134 21; 135 9; 136 2; 137 1; 
 138 0; 139 1; 140 2; 141 12; 142 8; 
 143 9; 144 36; 145 20; 146 35; 150 7; 
 151 3; 152 1; 153 2; 154 10; 155 3; 
 156 4; 157 2; 158 13; 159 14; 160 775; 
 161 173; 162 81; 163 35; 164 8; 165 3; 
 166 1; 167 0; 168 0; 169 3; 170 2; 
 171 3; 172 21; 173 5; 174 12; 175 4; 
 176 10; 177 3; 178 6; 179 1; 180 0; 
 181 0; 182 0; 183 0; 184 1; 185 1; 
 186 2; 187 1; 188 25; 189 6; 190 19; 
 191 7; 192 2; 193 1; 194 0; 195 0; 
 196 0; 197 0; 198 0; 199 1; 200 1; 
 201 1; 202 5; 203 11; 204 16; 205 10; 
 206 4; 207 2; 208 0; 209 0; 210 0; 
 212 0; 213 1; 214 1; 215 1; 216 19; 
 217 13; 218 1000; 219 234; 220 103; 221 20; 
 222 7; 223 2; 224 1; 225 0; 226 0; 
 227 0; 230 1; 232 39; 233 142; 234 74; 
 235 25; 236 8; 237 2; 238 1; 239 0; 
 241 0; 243 0; 244 1; 245 0; 246 1; 
 247 0; 248 2; 249 1; 250 121; 251 29; 
 252 17; 253 3; 254 0; 260 1; 261 0; 
 262 26; 263 6; 264 4; 265 1; 266 0; 
 267 0; 275 1; 276 1; 277 0; 278 0; 
 279 0; 291 0; 292 1; 293 0; 294 10; 
 295 4; 296 2; 297 0; 306 6; 307 2; 
 308 1; 309 0; 322 7; 323 4; 324 2; 
 325 0; 326 0; 352 1; 353 0; 354 0; 

Name: M000000_A167017-101-xxx_NA_550931,62_PRED_MDN35_FAME_NA_220_162_147_132_91
Synon: MST N: NA_220_162_147_132_91
Synon: RI: 550931,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A167017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A167017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/17d5ccd4-b22a-4471-aa3d-cc2654ae96ea.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 871
Num Peaks: 107
 72 106; 76 43; 87 35; 91 244; 111 49; 
 112 23; 115 69; 116 14; 117 15; 118 30; 
 119 105; 126 17; 134 113; 136 88; 137 17; 
 138 9; 141 70; 143 30; 144 29; 150 77; 
 151 31; 152 6; 153 6; 158 38; 162 1000; 
 163 259; 164 80; 167 18; 168 4; 175 10; 
 177 12; 178 1; 181 1; 182 5; 185 51; 
 186 61; 187 106; 189 10; 192 40; 194 59; 
 199 7; 202 17; 204 11; 206 11; 219 13; 
 220 46; 222 2; 223 16; 228 9; 241 2; 
 243 3; 253 3; 266 2; 282 3; 285 5; 
 287 2; 293 2; 301 2; 303 2; 304 1; 
 313 3; 326 10; 336 10; 337 1; 350 8; 
 366 2; 368 9; 374 5; 380 2; 381 6; 
 382 3; 384 1; 388 6; 389 6; 391 2; 
 393 8; 394 3; 399 6; 403 5; 404 3; 
 406 1; 411 4; 426 3; 433 6; 437 10; 
 443 5; 447 3; 462 4; 465 3; 468 7; 
 470 4; 475 2; 476 9; 483 4; 487 6; 
 514 7; 520 4; 521 1; 526 2; 529 3; 
 534 11; 543 7; 556 3; 557 6; 564 14; 
 592 1; 594 5; 

Name: M000000_A167018-101-xxx_NA_551817,44_PRED_MDN35_FAME_D167572
Synon: MST N: D167572
Synon: RI: 551817,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A167018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A167018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/218302ad-369e-471e-9078-6817d46971f4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 872
Num Peaks: 70
 70 174; 71 41; 72 299; 76 152; 77 231; 
 79 19; 80 6; 81 170; 82 31; 83 644; 
 84 371; 85 362; 86 106; 89 150; 90 6; 
 98 83; 99 66; 100 546; 101 140; 103 340; 
 109 1000; 110 32; 114 18; 115 132; 116 93; 
 117 307; 125 17; 126 6; 127 9; 129 908; 
 130 116; 131 169; 133 246; 139 192; 140 27; 
 141 77; 143 50; 155 27; 157 180; 159 79; 
 183 68; 184 6; 189 89; 199 143; 203 237; 
 213 18; 217 83; 218 35; 231 53; 233 64; 
 234 81; 235 6; 240 6; 244 26; 247 252; 
 248 14; 255 16; 257 6; 273 54; 343 6; 
 363 101; 364 44; 375 6; 453 6; 479 6; 
 508 10; 531 6; 543 28; 560 6; 564 6; 

Name: M000000_A167019-101-xxx_NA_548514_PRED_MDN35_FAME_Taurine_3TMS
Synon: MST N: Taurine_3TMS
Synon: RI: 548514
Synon: RI MDN35 FAME: PRED
Synon: MST: A167019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A167019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f4ba9f89-d4ce-46b6-8d24-d234c888bbe1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 873
Num Peaks: 156
 70 18; 76 11; 77 12; 78 3; 79 14; 
 81 7; 82 3; 83 6; 84 8; 86 237; 
 87 32; 88 17; 89 8; 90 4; 91 3; 
 92 3; 93 1; 95 7; 96 3; 97 1; 
 98 12; 100 494; 101 55; 102 59; 103 25; 
 104 7; 105 12; 106 3; 107 3; 108 1; 
 109 3; 110 1; 111 1; 112 1; 114 160; 
 115 65; 116 68; 117 59; 119 51; 120 6; 
 121 6; 122 7; 123 10; 124 1; 125 1; 
 126 1; 127 3; 130 399; 131 159; 133 539; 
 134 65; 135 40; 136 4; 137 8; 138 1; 
 139 1; 140 1; 142 3; 143 3; 144 7; 
 150 10; 151 8; 152 8; 153 23; 154 4; 
 155 3; 156 7; 157 1; 158 23; 160 127; 
 161 18; 162 8; 163 3; 165 8; 166 1; 
 167 1; 170 1; 172 138; 174 709; 175 101; 
 176 55; 177 7; 179 3; 180 4; 181 4; 
 182 1; 183 1; 186 3; 188 383; 189 66; 
 190 33; 191 10; 192 1; 193 8; 194 1; 
 195 8; 196 10; 197 3; 198 1; 204 11; 
 205 6; 206 1; 207 10; 208 1; 209 4; 
 211 36; 212 6; 213 3; 221 3; 223 1; 
 225 124; 226 19; 227 15; 228 1; 238 101; 
 239 17; 240 14; 241 6; 242 1; 246 3; 
 248 72; 249 18; 250 8; 251 1; 252 7; 
 254 34; 255 6; 256 4; 262 3; 268 3; 
 269 1; 271 1; 283 6; 284 1; 285 1; 
 299 79; 300 17; 301 10; 302 1; 314 12; 
 315 3; 316 1; 326 1000; 327 386; 328 268; 
 329 55; 330 19; 331 3; 332 1; 359 6; 
 360 1; 373 6; 374 1; 375 1; 433 3; 
 447 1; 

Name: M000000_A167020-101-xxx_NA_548518,88_PRED_MDN35_FAME_Unknown#sst-cgl-048
Synon: MST N: Unknown#sst-cgl-048
Synon: RI: 548518,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A167020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A167020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bd4ce0ac-b365-4f13-a303-d8c3c51b5a63.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 874
Num Peaks: 45
 70 81; 77 152; 82 123; 90 63; 91 71; 
 95 147; 96 65; 97 53; 98 160; 103 1000; 
 104 89; 108 59; 117 95; 118 103; 128 125; 
 129 105; 132 73; 133 139; 140 65; 142 77; 
 154 388; 158 95; 163 63; 168 50; 170 75; 
 176 527; 177 85; 184 174; 185 131; 188 71; 
 191 119; 193 65; 223 40; 231 91; 241 40; 
 245 55; 250 50; 258 226; 259 81; 274 729; 
 275 121; 362 91; 364 40; 377 46; 562 30; 

Name: M000000_A167021-101-xxx_NA_548664,44_PRED_MDN35_FAME_Unknown#bth-pae-064
Synon: MST N: Unknown#bth-pae-064
Synon: RI: 548664,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A167021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A167021-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/037ea0a0-5459-43ca-b705-c78b0b84ead0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 875
Num Peaks: 39
 70 11; 86 21; 100 72; 132 11; 142 6; 
 158 20; 172 188; 173 32; 174 107; 175 21; 
 176 10; 188 111; 210 17; 213 2; 222 5; 
 246 21; 247 4; 248 2; 268 9; 269 4; 
 289 6; 318 5; 331 1000; 332 275; 333 134; 
 334 24; 335 7; 389 2; 390 1; 404 7; 
 405 52; 406 19; 407 10; 408 2; 433 58; 
 434 21; 435 11; 436 4; 437 1; 

Name: M000013_A168001-101-xxx_NA_550488,31_TRUE_MDN35_FAME_Asparagine (3TMS)
Synon: MST N: Asparagine (3TMS)
Synon: RI: 550488,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A168001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168001-101-xxx_
Synon: MST SEL MASS: 116|188|231|258|159
Synon: METB: M000013_DL-_correct
Synon: METB N: (2S)-2,4-diamino-4-oxobutanoic acid
Synon: METB N: (2S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-Aminosuccinic acid 4-amide
Synon: METB N: 2,4-diamino-4-oxobutanoic acid
Synon: METB N: 2-amino-3-carbamoylpropanoic acid
Synon: METB N: 2-Aminosuccinamic acid
Synon: METB N: alpha-aminosuccinamic acid
Synon: METB N: Asn
Synon: METB N: Asparagin
Synon: METB N: asparagina
Synon: METB N: asparagine
Synon: METB N: Asparagine
Synon: METB N: ASPARAGINE
Synon: METB N: Butanoic acid, 2,4-diamino-4-oxo-
Synon: METB N: Hasp
Synon: METB N: L-2-aminosuccinamic acid
Synon: METB N: L-Asparagin
Synon: METB N: L-asparagine
Synon: METB N: L-Asparagine
Synon: METB N: L-Asparagine anhydrous
Synon: METB N: L-Aspartic acid 4-amide|(S)-2-Aminosuccinic acid 4-amide
Synon: METB N: L-aspartic acid beta-amide
Synon: METB N: N
Synon: METB N: Succinamic acid, 2-amino-
Synon: METB CAS: 2058-58-4
Synon: METB KEGG: C00152
Synon: METB MAPMAN: asparagine
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
Synon: METB InChIKey: DCXYFEDJOCDNAF-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000013_L-_preferred
Synon: METB N: (2S)-2,4-diamino-4-oxobutanoic acid
Synon: METB N: (2S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-Aminosuccinic acid 4-amide
Synon: METB N: 2,4-diamino-4-oxobutanoic acid
Synon: METB N: 2-amino-3-carbamoylpropanoic acid
Synon: METB N: 2-Aminosuccinamic acid
Synon: METB N: alpha-aminosuccinamic acid
Synon: METB N: Asn
Synon: METB N: Asparagin
Synon: METB N: asparagina
Synon: METB N: asparagine
Synon: METB N: Asparagine
Synon: METB N: ASPARAGINE
Synon: METB N: Butanoic acid, 2,4-diamino-4-oxo-
Synon: METB N: Hasp
Synon: METB N: L-2-aminosuccinamic acid
Synon: METB N: L-Asparagin
Synon: METB N: L-asparagine
Synon: METB N: L-Asparagine
Synon: METB N: L-Asparagine anhydrous
Synon: METB N: L-Aspartic acid 4-amide|(S)-2-Aminosuccinic acid 4-amide
Synon: METB N: L-aspartic acid beta-amide
Synon: METB N: N
Synon: METB N: Succinamic acid, 2-amino-
Synon: METB CAS: 70-47-3
Synon: METB KEGG: C00152
Synon: METB MAPMAN: asparagine
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
Synon: METB InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f994be66-4ef5-4f30-91aa-156bcc4aa0ff.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H32N2O3Si3
MW: 348,662
CAS#: 55649-62-2
Comment: consensus spectrum of 23 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 877
Num Peaks: 110
 70 50; 71 20; 72 111; 76 49; 77 47; 
 79 18; 82 5; 83 8; 84 26; 85 15; 
 86 30; 87 14; 88 7; 89 13; 90 16; 
 91 6; 97 3; 98 28; 99 14; 100 249; 
 101 34; 102 33; 103 40; 104 6; 105 10; 
 113 8; 114 63; 115 75; 116 1000; 117 134; 
 118 56; 119 12; 125 22; 126 6; 127 6; 
 128 49; 129 22; 130 66; 131 172; 132 492; 
 133 130; 134 34; 135 10; 140 7; 141 277; 
 142 53; 143 28; 144 38; 145 7; 146 18; 
 150 7; 153 5; 156 4; 157 4; 158 11; 
 159 105; 160 16; 161 8; 163 6; 169 22; 
 170 6; 171 8; 172 33; 173 8; 174 23; 
 175 5; 176 6; 177 3; 186 5; 188 322; 
 189 61; 190 50; 191 9; 192 3; 199 10; 
 200 4; 201 5; 202 99; 203 27; 204 35; 
 205 8; 206 8; 213 22; 214 11; 215 48; 
 216 35; 217 19; 218 109; 219 20; 220 10; 
 229 8; 231 446; 232 97; 233 42; 234 6; 
 242 8; 243 29; 244 12; 245 12; 246 3; 
 258 89; 259 24; 260 10; 262 6; 316 15; 
 317 5; 333 25; 334 7; 348 22; 349 7; 

Name: M000582_A168002-101-xxx_NA_503578,66_TRUE_MDN35_FAME_Ribose (1MEOX) (4TMS) MP
Synon: MST N: Ribose (1MEOX) (4TMS) MP
Synon: RI: 503578,66
Synon: RI MDN35 FAME: TRUE
Synon: MST: A168002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168002-101-xxx_
Synon: MST SEL MASS: 307|217|160|103|189
Synon: METB: M000582_DL-_correct
Synon: METB N: (2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
Synon: METB N: aldehydo-D-ribo-pentose
Synon: METB N: aldehydo-D-ribose
Synon: METB N: D-(-)-Ribose
Synon: METB N: D-ribo-2,3,4,5-tetrahydroxyvaleraldehyde
Synon: METB N: D-ribose
Synon: METB N: Ribose
Synon: METB KEGG: C00652
Synon: METB MAPMAN: ribose
Synon: METB InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2
Synon: METB InChIKey: PYMYPHUHKUWMLA-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Pentose, aldose)
Synon: METB: M000582_D-_preferred
Synon: METB N: (2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
Synon: METB N: aldehydo-D-ribo-pentose
Synon: METB N: aldehydo-D-ribose
Synon: METB N: D-(-)-Ribose
Synon: METB N: D-ribo-2,3,4,5-tetrahydroxyvaleraldehyde
Synon: METB N: D-ribose
Synon: METB N: Ribose
Synon: METB KEGG: C00652
Synon: METB MAPMAN: ribose
Synon: METB InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1
Synon: METB InChIKey: PYMYPHUHKUWMLA-LMVFSUKVSA-N
Synon: METB CLASS: Sugar (Pentose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2fea82f2-b180-4b7e-be29-af06a31c90c7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H45NO5Si4
MW: 467,896
CAS#: NA
Comment: consensus spectrum of 25 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 878
Num Peaks: 108
 70 26; 71 14; 76 10; 84 15; 85 10; 
 86 12; 87 13; 88 10; 89 105; 90 12; 
 91 12; 98 6; 99 11; 100 51; 101 39; 
 102 23; 103 1000; 104 100; 105 71; 106 6; 
 113 13; 114 28; 115 18; 116 34; 117 129; 
 118 14; 119 21; 126 8; 127 8; 128 13; 
 129 110; 130 25; 131 57; 132 19; 133 144; 
 134 20; 135 13; 142 15; 143 28; 144 14; 
 145 18; 150 7; 151 4; 157 14; 158 18; 
 159 8; 160 122; 161 29; 162 9; 163 23; 
 168 9; 172 16; 173 33; 174 25; 175 18; 
 176 5; 177 8; 184 4; 186 5; 189 187; 
 190 42; 191 61; 192 12; 193 5; 198 8; 
 200 9; 201 11; 202 8; 203 10; 204 43; 
 205 90; 206 20; 207 13; 216 16; 217 613; 
 218 136; 219 62; 220 10; 221 16; 222 4; 
 230 28; 231 16; 232 10; 233 49; 234 16; 
 235 8; 242 7; 246 5; 248 6; 257 9; 
 262 21; 263 21; 264 7; 272 5; 274 10; 
 277 65; 278 39; 279 14; 280 5; 288 7; 
 291 10; 305 7; 307 256; 308 75; 309 42; 
 310 9; 331 5; 362 7; 

Name: M000744_A168004-101-xxx_NA_556794,69_TRUE_MDN35_FAME_Pyrophosphate (4TMS)
Synon: MST N: Pyrophosphate (4TMS)
Synon: RI: 556794,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A168004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168004-101-xxx_
Synon: MST SEL MASS: 451|466|299|363|285
Synon: METB: M000744_no_preferred
Synon: METB N: [O3POPO3](4-)
Synon: METB N: Diphosphat
Synon: METB N: diphosphate
Synon: METB N: diphosphate(4-)
Synon: METB N: mu-oxido-bis(trioxidophosphate)(4-)
Synon: METB N: mu-oxo-hexaoxodiphosphate
Synon: METB N: P2O7(4-)
Synon: METB N: PPi
Synon: METB N: Pyrophosphat
Synon: METB N: Pyrophosphate
Synon: METB N: pyrophosphate ion
Synon: METB N: Pyrophosphoric acid
Synon: METB KEGG: C00013
Synon: METB InChI: InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4
Synon: METB InChIKey: XPPKVPWEQAFLFU-UHFFFAOYSA-J
Synon: METB CLASS: Acid (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/502d3249-34cf-4eba-b1b1-dd77ac9bd183.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H36O7P2Si4
MW: 466,700
CAS#: 18395-45-4
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 879
Num Peaks: 114
 70 14; 71 14; 76 2; 77 6; 85 9; 
 87 6; 89 8; 91 3; 103 19; 104 9; 
 105 3; 107 11; 115 20; 117 11; 119 25; 
 121 24; 123 1; 127 20; 131 17; 133 119; 
 134 9; 135 87; 136 10; 137 17; 139 4; 
 145 5; 151 16; 153 1; 163 2; 165 13; 
 167 9; 177 8; 179 12; 181 25; 182 2; 
 183 6; 189 9; 191 46; 192 16; 193 91; 
 194 15; 195 50; 196 8; 197 13; 205 11; 
 207 113; 208 22; 209 21; 211 29; 212 5; 
 213 3; 221 2; 223 2; 225 26; 226 4; 
 227 3; 239 2; 241 2; 251 2; 253 3; 
 254 3; 255 14; 256 2; 257 4; 267 4; 
 269 26; 270 5; 271 12; 272 1; 273 7; 
 275 1; 283 37; 284 12; 285 58; 286 11; 
 287 5; 297 7; 298 8; 299 146; 300 36; 
 301 19; 302 3; 303 1; 313 14; 314 11; 
 315 4; 316 1; 347 2; 357 2; 359 2; 
 362 12; 363 69; 364 17; 365 10; 373 4; 
 374 1; 421 4; 422 1; 435 12; 436 5; 
 437 3; 450 125; 451 1000; 452 355; 453 200; 
 454 50; 455 15; 456 2; 465 12; 466 88; 
 467 32; 468 19; 469 4; 470 1; 

Name: M000973_A168005-101-xxx_NA_535302_TRUE_MDN35_FAME_Hexanedioic acid, hydroxy- (3TMS)
Synon: MST N: Hexanedioic acid, hydroxy- (3TMS)
Synon: RI: 535302
Synon: RI MDN35 FAME: TRUE
Synon: MST: A168005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168005-101-xxx_
Synon: MST SEL MASS: 363|261|171|129|245
Synon: METB: M000973_NA_correct
Synon: METB N: 2-Hydroxyadipate
Synon: METB N: 2-hydroxyadipic acid
Synon: METB N: 2-hydroxyhexanedioic acid
Synon: METB N: Hexanedioic acid, hydroxy-
Synon: METB KEGG: C02360
Synon: METB InChI: InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)
Synon: METB InChIKey: OTTXIFWBPRRYOG-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8ce6cc90-b72d-4f94-8575-324371391e84.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H34O5Si3
MW: 378,684
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 880
Num Peaks: 82
 70 20; 71 119; 72 91; 76 58; 77 50; 
 79 30; 80 24; 81 83; 82 93; 83 155; 
 85 22; 86 40; 93 14; 94 24; 96 111; 
 97 22; 99 141; 100 10; 101 115; 102 18; 
 103 24; 108 20; 109 145; 110 32; 111 10; 
 112 10; 113 12; 115 24; 116 93; 117 38; 
 118 10; 119 18; 122 8; 129 1000; 130 123; 
 131 185; 132 40; 133 214; 134 30; 135 24; 
 138 20; 139 40; 142 28; 143 24; 145 8; 
 150 30; 151 14; 155 52; 156 20; 157 14; 
 159 8; 163 26; 170 14; 171 615; 172 85; 
 173 44; 175 12; 183 18; 185 10; 188 8; 
 189 8; 199 14; 203 145; 204 46; 205 22; 
 217 54; 218 14; 219 10; 220 8; 221 14; 
 231 16; 245 99; 246 20; 247 8; 260 12; 
 261 369; 262 83; 263 32; 335 10; 363 87; 
 364 30; 365 14; 

Name: M000019_A168006-101-xxx_NA_510930,09_TRUE_MDN35_FAME_Homoserine (4TMS)
Synon: MST N: Homoserine (4TMS)
Synon: RI: 510930,09
Synon: RI MDN35 FAME: TRUE
Synon: MST: A168006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168006-101-xxx_
Synon: MST SEL MASS: 290|200|364|392|158
Synon: METB: M000019_DL-_correct
Synon: METB N: (+/-)-2-Amino-4-hydroxybutynic acid)
Synon: METB N: 2-amino-4-hydroxybutanoic acid
Synon: METB N: DL-Homoserine
Synon: METB N: homoserine
Synon: METB N: Homoserine
Synon: METB N: Homoserine, DL-
Synon: METB N: Hse
Synon: METB CAS: 1927-25-9
Synon: METB KEGG: C00263
Synon: METB MAPMAN: homoserine
Synon: METB InChI: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)
Synon: METB InChIKey: UKAUYVFTDYCKQA-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a46b10fd-848e-4e75-b34a-ad2a72678c9b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H41NO3Si4
MW: 407,844
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 881
Num Peaks: 78
 70 30; 71 23; 72 91; 83 11; 84 29; 
 85 26; 86 32; 87 38; 98 38; 100 206; 
 101 123; 102 24; 103 418; 104 29; 105 20; 
 112 136; 113 23; 114 40; 115 26; 117 35; 
 119 16; 126 29; 128 572; 129 120; 130 110; 
 131 171; 132 27; 133 172; 134 23; 135 12; 
 146 25; 150 7; 156 10; 158 16; 172 148; 
 173 27; 174 48; 175 15; 177 12; 186 22; 
 188 9; 191 18; 200 280; 201 54; 202 128; 
 203 22; 204 16; 205 7; 216 38; 217 10; 
 218 17; 221 32; 222 9; 230 22; 246 24; 
 247 7; 248 22; 249 7; 260 8; 265 4; 
 274 48; 275 17; 276 21; 277 5; 288 9; 
 290 1000; 291 329; 292 139; 293 26; 294 7; 
 304 15; 364 138; 365 51; 366 29; 367 8; 
 392 37; 393 16; 394 7; 

Name: M000585_A168007-101-xxx_NA_566294,81_TRUE_MDN35_FAME_Cinnamic acid, 2-hydroxy-, cis- (2TMS)
Synon: MST N: Cinnamic acid, 2-hydroxy-, cis- (2TMS)
Synon: RI: 566294,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A168007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168007-101-xxx_
Synon: MST SEL MASS: 293|308|219|161|190
Synon: METB: M000585_Z-_preferred
Synon: METB N: (2Z)-3-(2-hydroxyphenyl)acrylic acid
Synon: METB N: (2Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
Synon: METB N: 2-Coumarinate
Synon: METB N: 2-Propenoic acid, 3-[2-(trimethylsiloxy)-phenyl)-, E-
Synon: METB N: Cinnamic acid, 2-hydroxy-, cis-
Synon: METB N: cis-2-coumaric acid
Synon: METB N: cis-2-Hydroxy cinnamate
Synon: METB N: cis-2-hydroxycinnamic acid
Synon: METB N: Coumaric acid, o-
Synon: METB KEGG: C01772
Synon: METB InChI: InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5-
Synon: METB InChIKey: PMOWTIHVNWZYFI-WAYWQWQTSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aa1ea42d-cf3b-4c30-8438-ab1359179585.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H24O3Si2
MW: 308,521
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 882
Num Peaks: 65
 76 91; 77 88; 85 44; 87 32; 89 276; 
 90 207; 91 265; 101 79; 102 68; 103 100; 
 105 74; 115 239; 116 63; 117 65; 118 510; 
 119 88; 121 29; 128 17; 129 22; 131 134; 
 133 184; 135 332; 136 49; 137 29; 139 33; 
 144 44; 145 99; 146 246; 150 59; 151 57; 
 159 53; 161 965; 162 150; 163 72; 164 17; 
 173 14; 175 233; 176 46; 177 72; 179 60; 
 180 14; 181 23; 190 396; 191 71; 192 59; 
 203 14; 205 23; 209 73; 217 32; 219 438; 
 220 98; 221 27; 235 25; 249 22; 250 21; 
 251 25; 265 29; 293 1000; 294 257; 295 97; 
 296 16; 307 20; 308 584; 309 142; 310 46; 

Name: M000583_A168008-101-xxx_NA_509094,19_TRUE_MDN35_FAME_Xylulose (1MEOX) (4TMS) MP
Synon: MST N: Xylulose (1MEOX) (4TMS) MP
Synon: RI: 509094,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A168008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168008-101-xxx_
Synon: MST SEL MASS: 263|173|205|364|117
Synon: METB: M000583_DL-_correct
Synon: METB N: 1,3,4,5-tetrahydroxypentan-2-one
Synon: METB N: D-2,3,4-Trihydroxy-butyraldehyde
Synon: METB N: D-Xylulose
Synon: METB N: threo-Pent-2-ulose
Synon: METB N: Xylulose
Synon: METB KEGG: C05052
Synon: METB InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2
Synon: METB InChIKey: ZAQJHHRNXZUBTE-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Pentose, ketose)
Synon: METB: M000583_D-_preferred
Synon: METB N: 1,3,4,5-tetrahydroxypentan-2-one
Synon: METB N: D-2,3,4-Trihydroxy-butyraldehyde
Synon: METB N: D-Xylulose
Synon: METB N: threo-Pent-2-ulose
Synon: METB N: Xylulose
Synon: METB CAS: 551-84-8
Synon: METB KEGG: C00309
Synon: METB InChI: InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m1/s1
Synon: METB InChIKey: LQXVFWRQNMEDEE-OVEKKEMJSA-N
Synon: METB CLASS: Sugar (Pentose, ketose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1562c16d-1bda-4eb0-b1f1-5dee4f7ce001.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H45NO5Si4
MW: 467,896
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 883
Num Peaks: 158
 70 27; 71 12; 76 17; 77 18; 82 31; 
 83 9; 84 137; 85 28; 86 11; 87 27; 
 88 34; 89 434; 90 37; 91 20; 96 6; 
 98 15; 99 17; 100 66; 101 109; 102 49; 
 103 722; 104 73; 105 71; 106 7; 111 9; 
 112 9; 113 23; 114 99; 115 51; 116 62; 
 117 1000; 118 103; 119 84; 120 5; 126 54; 
 127 12; 128 23; 129 82; 130 28; 131 112; 
 132 30; 133 343; 134 45; 135 26; 140 6; 
 141 7; 142 113; 143 35; 144 16; 145 15; 
 146 5; 150 19; 151 5; 154 33; 155 9; 
 156 18; 157 15; 158 26; 159 34; 160 8; 
 161 7; 163 68; 164 11; 165 7; 168 13; 
 169 9; 170 9; 171 3; 172 85; 173 720; 
 174 112; 175 56; 176 8; 177 29; 178 5; 
 179 4; 184 9; 185 11; 186 14; 187 7; 
 188 14; 189 45; 190 15; 191 39; 192 7; 
 193 4; 198 18; 200 14; 201 61; 202 55; 
 203 21; 204 63; 205 982; 206 200; 207 110; 
 208 14; 209 4; 214 19; 215 6; 216 30; 
 217 105; 218 26; 219 15; 220 3; 221 23; 
 222 5; 223 3; 228 10; 229 4; 230 13; 
 231 17; 232 33; 233 11; 234 3; 235 3; 
 240 7; 242 7; 243 5; 244 9; 245 5; 
 246 9; 247 4; 248 2; 256 9; 257 13; 
 258 8; 260 7; 261 3; 262 29; 263 452; 
 264 100; 265 45; 266 7; 274 5; 288 39; 
 289 11; 290 5; 291 13; 292 3; 293 3; 
 302 4; 304 3; 318 7; 319 3; 332 4; 
 333 19; 334 16; 335 8; 336 5; 346 4; 
 362 7; 364 47; 365 13; 366 7; 436 3; 
 452 9; 453 4; 467 9; 

Name: M000870_A168009-101-xxx_NA_556609_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 556609
Synon: RI MDN35 FAME: PRED
Synon: MST: A168009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168009-101-xxx_
Synon: MST SEL MASS: 221|295|341|369|207
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/127cba80-4bc0-4126-82b9-de1f3d1a6dbd.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 884
Num Peaks: 60
 77 6; 85 3; 87 3; 117 26; 131 60; 
 133 54; 145 6; 146 6; 150 3; 191 31; 
 192 6; 193 9; 205 23; 206 6; 207 483; 
 208 94; 209 60; 221 1000; 222 222; 223 119; 
 224 6; 243 6; 249 17; 251 11; 263 3; 
 265 40; 266 3; 267 26; 279 11; 281 190; 
 282 54; 283 31; 290 3; 295 256; 296 77; 
 297 48; 298 6; 323 3; 325 31; 326 6; 
 327 60; 328 11; 329 6; 341 85; 342 31; 
 343 14; 355 26; 356 3; 369 71; 370 34; 
 371 14; 372 6; 385 3; 399 11; 416 3; 
 429 9; 430 3; 522 3; 560 3; 591 3; 

Name: M000000_A168010-101-xxx_NA_550087,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 550087,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A168010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168010-101-xxx_
Synon: MST SEL MASS: 150|272|257|164|102
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d92aab17-0963-4655-aac3-d1c094cf1acb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 885
Num Peaks: 37
 77 52; 84 132; 91 52; 92 184; 93 52; 
 94 31; 102 308; 103 31; 104 31; 105 31; 
 106 31; 107 31; 108 31; 116 62; 117 62; 
 118 31; 119 62; 120 41; 122 41; 132 52; 
 134 93; 135 62; 137 103; 138 103; 150 1000; 
 151 142; 152 41; 163 62; 164 225; 165 194; 
 166 72; 257 266; 258 52; 259 21; 272 701; 
 273 111; 274 62; 

Name: M000000_A168011-101-xxx_NA_556402,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 556402,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A168011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168011-101-xxx_
Synon: MST SEL MASS: 243|345|317|360|100
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ea35124e-3b5c-4a75-82e4-5dbe31781904.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 886
Num Peaks: 38
 86 20; 100 60; 112 20; 117 10; 126 30; 
 127 10; 128 50; 129 20; 130 10; 131 30; 
 133 80; 134 10; 142 80; 143 10; 153 10; 
 155 30; 156 10; 169 10; 170 10; 171 30; 
 174 30; 197 10; 227 10; 241 10; 243 1000; 
 244 198; 245 80; 246 10; 257 20; 275 10; 
 317 118; 318 30; 319 20; 345 128; 346 40; 
 347 20; 360 30; 361 10; 

Name: M000664_A168013-101-xxx_NA_531278,19_TRUE_MDN35_FAME_Butanoic acid, 4-amino-3-hydroxy- (4TMS)
Synon: MST N: Butanoic acid, 4-amino-3-hydroxy- (4TMS)
Synon: RI: 531278,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A168013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168013-101-xxx_
Synon: MST SEL MASS: 174|302|392|100|156
Synon: METB: M000664_DL-_correct
Synon: METB N: 3-hydroxy-GABA
Synon: METB N: 4-amino-3-hydroxybutanoic acid
Synon: METB N: 4-amino-3-hydroxybutyric acid
Synon: METB N: Butanoic acid, 4-amino-3-hydroxy-
Synon: METB N: Butyric acid, 4-amino-3-hydroxy-
Synon: METB N: GABOB
Synon: METB N: gamma-amino-beta-hydroxybutyric acid
Synon: METB CAS: 352-21-6
Synon: METB KEGG: C03678
Synon: METB InChI: InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)
Synon: METB InChIKey: YQGDEPYYFWUPGO-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/274f95cf-2f31-4df0-bb7f-a7723d6f734a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H41NO3Si4
MW: 407,844
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 887
Num Peaks: 191
 70 12; 71 12; 72 31; 76 17; 77 12; 
 78 0; 80 1; 81 0; 82 5; 83 4; 
 84 8; 85 13; 86 309; 87 35; 88 13; 
 89 5; 90 1; 91 1; 92 0; 93 0; 
 94 0; 95 0; 96 1; 97 2; 98 4; 
 99 12; 100 148; 101 50; 102 25; 103 15; 
 104 3; 105 4; 106 0; 107 0; 108 0; 
 109 0; 110 2; 111 1; 112 19; 113 10; 
 114 38; 115 15; 116 20; 117 34; 118 7; 
 119 12; 120 2; 121 1; 122 0; 123 0; 
 124 1; 125 1; 126 4; 127 2; 128 20; 
 129 21; 130 58; 131 52; 132 16; 133 79; 
 134 12; 135 7; 136 1; 137 0; 138 0; 
 139 2; 140 19; 141 3; 142 3; 143 7; 
 144 12; 145 5; 146 16; 150 4; 151 2; 
 152 1; 153 0; 154 4; 155 5; 156 68; 
 157 11; 158 15; 159 5; 160 4; 161 2; 
 162 0; 163 1; 164 0; 168 0; 169 0; 
 170 2; 171 1; 172 13; 173 5; 174 1000; 
 175 209; 176 94; 177 12; 178 2; 179 0; 
 180 0; 181 0; 182 0; 183 0; 184 2; 
 185 1; 186 3; 187 2; 188 17; 189 7; 
 190 5; 191 4; 192 1; 193 0; 196 0; 
 198 1; 199 0; 200 7; 201 2; 202 5; 
 203 4; 204 5; 205 3; 206 1; 207 1; 
 208 0; 212 1; 213 1; 214 18; 215 5; 
 216 3; 217 11; 218 4; 219 2; 220 1; 
 221 9; 222 2; 223 1; 226 0; 227 1; 
 228 14; 229 3; 230 12; 231 9; 232 3; 
 233 2; 234 0; 235 0; 236 0; 242 0; 
 243 0; 244 2; 245 1; 246 1; 247 0; 
 248 0; 250 0; 258 0; 260 1; 261 0; 
 262 1; 263 0; 272 0; 274 2; 275 1; 
 276 1; 277 0; 286 0; 287 0; 288 0; 
 291 0; 300 0; 301 0; 302 28; 303 8; 
 304 4; 305 1; 306 2; 307 1; 308 0; 
 316 0; 317 1; 318 1; 319 0; 320 0; 
 391 1; 392 14; 393 6; 394 3; 395 1; 
 396 0; 

Name: M000741_A168014-101-xxx_NA_547762,06_PRED_MDN35_FAME_Tridecan-1-ol, n- (1TMS)
Synon: MST N: Tridecan-1-ol, n- (1TMS)
Synon: RI: 547762,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A168014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168014-101-xxx_
Synon: MST SEL MASS: 257|272|103|89|97
Synon: METB: M000741_n-_preferred
Synon: METB N: Tridecan-1-ol
Synon: METB N: Tridecan-1-ol, n-
Synon: METB CAS: 112-70-9
Synon: METB KEGG: C14509
Synon: METB InChI: InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3
Synon: METB InChIKey: XFRVVPUIAFSTFO-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Mono, Primary)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/05e3611f-89db-4e3c-8f50-8337df2b0fde.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H36OSi
MW: 272,542
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 888
Num Peaks: 83
 70 31; 71 45; 72 15; 76 49; 77 35; 
 78 2; 79 5; 80 1; 81 19; 82 17; 
 83 222; 84 26; 85 45; 86 4; 87 22; 
 88 10; 89 188; 90 19; 91 52; 92 4; 
 93 4; 95 15; 96 10; 97 237; 98 26; 
 99 36; 100 4; 101 95; 102 11; 103 330; 
 104 32; 105 13; 109 7; 110 4; 111 112; 
 112 14; 113 15; 114 2; 115 54; 116 6; 
 117 6; 118 2; 123 3; 124 2; 125 34; 
 126 6; 127 7; 129 32; 130 4; 131 11; 
 132 2; 137 1; 139 4; 140 2; 141 3; 
 143 12; 144 2; 145 5; 153 2; 154 5; 
 155 2; 157 10; 158 2; 159 2; 171 11; 
 172 1; 173 1; 182 5; 183 2; 185 10; 
 186 2; 187 1; 199 8; 200 2; 241 7; 
 242 2; 255 2; 257 1000; 258 324; 259 87; 
 260 11; 271 1; 272 1; 

Name: M000000_A168015-101-xxx_NA_553837,06_PRED_MDN35_FAME_NA168015 (classified unknown)
Synon: MST N: NA168015 (classified unknown)
Synon: RI: 553837,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A168015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168015-101-xxx_
Synon: MST SEL MASS: 204|217|333|243|317
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f6c9d9b9-3dad-4aeb-afa3-9896a4f7143d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H34O5Si3
MW: 378,684
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 889
Num Peaks: 215
 70 28; 71 51; 72 99; 76 55; 77 61; 
 78 5; 79 10; 80 3; 81 167; 82 16; 
 83 16; 85 78; 86 13; 87 39; 88 8; 
 89 39; 90 5; 91 7; 92 1; 94 6; 
 95 7; 96 2; 97 28; 98 7; 99 63; 
 100 9; 101 292; 102 28; 103 409; 104 37; 
 105 40; 106 4; 107 5; 108 3; 109 23; 
 111 47; 112 5; 113 80; 114 10; 115 78; 
 116 187; 117 273; 118 34; 119 46; 120 6; 
 121 4; 122 3; 124 3; 125 9; 126 4; 
 127 36; 128 8; 129 564; 130 64; 131 154; 
 132 22; 133 321; 134 43; 135 37; 136 3; 
 137 4; 138 2; 139 6; 140 2; 141 15; 
 142 68; 143 169; 144 24; 145 45; 146 6; 
 150 13; 151 10; 152 17; 153 12; 154 3; 
 155 89; 156 12; 157 32; 158 6; 159 32; 
 160 4; 161 82; 162 9; 163 24; 164 4; 
 165 2; 167 3; 168 2; 169 46; 170 19; 
 171 63; 172 10; 173 10; 174 5; 175 14; 
 176 4; 177 40; 178 6; 179 3; 181 1; 
 183 21; 184 3; 185 5; 186 3; 187 7; 
 189 305; 190 71; 191 228; 192 38; 193 18; 
 194 3; 195 3; 196 3; 197 5; 198 7; 
 199 15; 200 4; 201 5; 202 1; 203 14; 
 204 1000; 205 200; 206 88; 207 17; 208 5; 
 209 2; 210 1; 215 12; 216 6; 217 991; 
 218 211; 219 94; 220 15; 221 18; 222 5; 
 223 3; 229 6; 230 6; 231 18; 232 5; 
 233 5; 234 2; 235 0; 241 3; 242 8; 
 243 67; 244 17; 245 26; 246 7; 247 4; 
 248 2; 249 2; 255 2; 256 1; 257 4; 
 258 2; 259 4; 260 20; 261 10; 262 3; 
 265 3; 266 1; 270 2; 271 8; 272 3; 
 273 13; 274 3; 275 2; 281 2; 282 1; 
 286 1; 287 1; 295 2; 296 1; 301 0; 
 304 4; 305 5; 306 1; 314 1; 317 14; 
 318 4; 319 2; 320 2; 325 2; 328 1; 
 331 1; 332 9; 333 126; 334 42; 335 19; 
 336 4; 337 2; 339 1; 341 0; 352 0; 
 353 1; 360 1; 361 2; 363 2; 369 1; 
 387 1; 391 1; 392 1; 399 1; 407 1; 
 421 0; 424 1; 443 1; 446 0; 469 1; 
 497 2; 539 1; 564 1; 576 1; 578 0; 

Name: M000945_A168016-101-xxx_NA_539265,69_TRUE_MDN35_FAME_Glutamic acid, N-methyl- (3TMS)
Synon: MST N: Glutamic acid, N-methyl- (3TMS)
Synon: RI: 539265,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A168016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000945_NA_correct
Synon: METB N: (2S)-2-(methylamino)pentanedioic acid
Synon: METB N: Glutamic acid, N-methyl-
Synon: METB N: N-methyl-L-glutamic acid
Synon: METB KEGG: C01046
Synon: METB InChI: InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
Synon: METB InChIKey: XLBVNMSMFQMKEY-BYPYZUCNSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e0d5be78-ca37-4586-a6c7-1d2461bfa366.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H35NO4Si3
MW: 377,700
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 890
Num Peaks: 248
 70 212; 71 35; 72 42; 76 24; 77 26; 
 80 7; 81 2; 82 11; 83 4; 84 10; 
 85 17; 86 29; 87 11; 88 19; 89 8; 
 90 2; 91 1; 92 1; 94 2; 95 5; 
 96 12; 97 12; 98 1000; 99 68; 100 19; 
 101 14; 102 9; 103 22; 104 3; 105 5; 
 106 1; 107 1; 108 1; 109 0; 110 2; 
 111 2; 112 9; 113 7; 114 69; 115 20; 
 116 18; 117 16; 118 3; 119 11; 120 2; 
 121 1; 122 0; 124 2; 125 1; 126 14; 
 127 3; 128 37; 129 84; 130 15; 131 34; 
 132 8; 133 73; 134 11; 135 7; 136 1; 
 137 1; 138 1; 139 1; 140 4; 141 2; 
 142 232; 143 47; 144 20; 145 5; 146 7; 
 150 7; 151 3; 152 1; 153 0; 154 6; 
 155 2; 156 7; 157 8; 158 8; 159 3; 
 160 3; 161 2; 162 3; 163 3; 164 1; 
 165 1; 166 1; 167 1; 168 1; 169 4; 
 170 89; 171 16; 172 45; 173 8; 174 6; 
 175 3; 176 2; 177 4; 178 1; 179 1; 
 180 0; 181 0; 182 3; 183 1; 184 2; 
 185 1; 186 6; 187 2; 188 13; 189 6; 
 190 7; 191 11; 192 3; 193 2; 194 1; 
 195 1; 196 1; 197 1; 198 2; 199 1; 
 200 5; 201 1; 202 6; 203 7; 204 11; 
 205 4; 206 2; 207 1; 208 1; 209 1; 
 210 0; 211 0; 212 1; 213 1; 214 1; 
 215 1; 216 7; 217 5; 218 7; 219 2; 
 220 1; 222 1; 223 0; 224 0; 225 0; 
 226 0; 227 0; 228 1; 229 1; 230 5; 
 231 2; 232 10; 233 4; 234 2; 235 1; 
 236 0; 242 0; 243 1; 244 11; 245 3; 
 246 3; 247 1; 248 0; 249 0; 250 0; 
 256 0; 257 0; 258 1; 259 4; 260 578; 
 261 138; 262 60; 263 9; 264 2; 265 1; 
 266 0; 267 0; 268 0; 270 0; 271 0; 
 272 2; 273 1; 274 1; 275 0; 276 0; 
 277 0; 278 0; 279 0; 280 0; 282 0; 
 286 0; 287 1; 288 58; 289 15; 290 7; 
 291 2; 292 1; 293 0; 294 0; 295 0; 
 296 0; 297 0; 309 0; 310 0; 312 0; 
 313 0; 317 0; 320 0; 323 0; 332 0; 
 333 0; 334 8; 335 3; 336 1; 337 0; 
 339 0; 343 0; 347 0; 348 0; 350 0; 
 352 0; 353 0; 354 0; 359 0; 361 1; 
 362 41; 363 14; 364 7; 365 1; 366 0; 
 368 0; 369 0; 370 0; 376 0; 377 2; 
 378 1; 379 0; 388 0; 401 0; 408 0; 
 417 0; 429 0; 444 0; 462 0; 471 0; 
 473 0; 485 0; 489 0; 

Name: M000879_A168017-101-xxx_NA_523138,75_TRUE_MDN35_FAME_similar to NA (Ribulose like)
Synon: MST N: similar to NA (Ribulose like)
Synon: RI: 523138,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A168017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000879_D-_correct
Synon: METB N: D- Adonose
Synon: METB N: D-Arabinoketose
Synon: METB N: D-Arabinulose
Synon: METB N: D-erythro-2-Pentulose
Synon: METB N: D-erythro-pent-2-ulose
Synon: METB N: D-Riboketose
Synon: METB N: D-ribulose
Synon: METB N: D-Ribulose
Synon: METB N: D-Rul
Synon: METB N: Ribulose
Synon: METB CAS: 488-84-6
Synon: METB KEGG: C00309
Synon: METB InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1
Synon: METB InChIKey: ZAQJHHRNXZUBTE-NQXXGFSBSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0b96481c-fadb-4fc0-8157-3e7e84a35c8c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H45NO5Si4
MW: 467,896
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 891
Num Peaks: 163
 70 33; 71 23; 72 103; 76 32; 77 27; 
 78 3; 79 5; 82 8; 83 5; 84 69; 
 85 24; 86 15; 87 29; 88 23; 89 495; 
 90 37; 91 20; 93 5; 94 5; 96 4; 
 98 12; 99 11; 100 74; 101 200; 102 47; 
 103 1000; 104 90; 105 87; 106 5; 108 1; 
 110 3; 111 3; 112 7; 113 27; 114 67; 
 115 40; 116 169; 117 882; 118 89; 119 69; 
 120 5; 124 2; 126 34; 127 7; 128 35; 
 129 42; 130 39; 131 175; 132 27; 133 708; 
 134 79; 135 34; 137 1; 140 3; 141 7; 
 142 60; 143 19; 144 15; 145 6; 146 6; 
 150 12; 151 3; 152 1; 154 2; 155 4; 
 156 67; 157 10; 158 10; 159 6; 161 4; 
 163 28; 164 3; 165 2; 166 12; 168 7; 
 170 14; 171 12; 172 132; 173 48; 174 14; 
 175 24; 176 4; 177 7; 181 0; 182 4; 
 184 19; 185 2; 186 25; 187 8; 188 4; 
 189 180; 190 38; 191 367; 192 66; 193 29; 
 194 3; 200 10; 201 96; 202 215; 203 37; 
 204 23; 205 191; 206 35; 207 25; 208 4; 
 214 15; 215 7; 216 21; 217 19; 218 5; 
 220 0; 221 12; 228 3; 229 4; 230 5; 
 231 2; 232 31; 233 5; 234 4; 235 4; 
 244 149; 245 46; 246 20; 248 2; 256 5; 
 257 4; 258 1; 260 1; 261 4; 262 1; 
 263 10; 264 2; 274 106; 275 24; 276 12; 
 278 1; 287 16; 288 27; 289 7; 290 3; 
 291 2; 295 1; 304 2; 306 0; 309 2; 
 311 0; 318 14; 319 4; 320 2; 321 1; 
 333 6; 334 2; 359 1; 364 26; 365 7; 
 366 3; 377 2; 378 1; 437 1; 467 8; 
 468 4; 469 3; 487 1; 

Name: M000952_A168018-101-xxx_NA_560933,56_TRUE_MDN35_FAME_Cytosine, 5-methyl- (3TMS)
Synon: MST N: Cytosine, 5-methyl- (3TMS)
Synon: RI: 560933,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A168018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000952_NA_correct
Synon: METB N: Cytosine, 5-methyl-
Synon: METB KEGG: C02376
Synon: METB InChI: InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
Synon: METB InChIKey: LRSASMSXMSNRBT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6a5ee69c-4a7a-44ed-a88d-69c36e01f4a6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H31N3OSi3
MW: 341,672
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 892
Num Peaks: 212
 70 175; 71 46; 72 331; 76 11; 81 9; 
 84 272; 85 88; 86 150; 87 45; 88 7; 
 90 2; 96 17; 97 30; 98 32; 99 64; 
 100 679; 101 78; 102 43; 103 22; 104 2; 
 105 3; 107 3; 108 1; 109 5; 110 42; 
 111 62; 112 111; 113 58; 114 42; 115 41; 
 116 48; 117 47; 118 10; 119 25; 121 2; 
 122 1; 123 7; 124 9; 125 10; 126 63; 
 127 188; 128 35; 129 21; 130 175; 131 168; 
 132 48; 133 345; 134 52; 135 24; 136 3; 
 137 39; 138 14; 139 24; 140 12; 141 27; 
 142 28; 143 17; 144 16; 145 5; 146 19; 
 150 4; 151 7; 152 12; 153 22; 154 21; 
 155 15; 156 22; 157 73; 158 67; 159 15; 
 160 3; 163 2; 164 46; 165 6; 166 5; 
 167 9; 168 60; 169 32; 170 21; 171 33; 
 172 26; 173 14; 174 7; 175 3; 176 1; 
 178 1; 179 1; 180 9; 181 19; 182 13; 
 183 7; 184 288; 185 65; 186 30; 187 11; 
 188 27; 189 43; 190 10; 191 6; 194 3; 
 195 11; 196 17; 197 20; 198 17; 199 9; 
 200 4; 201 2; 203 2; 205 1; 206 1; 
 208 1; 209 5; 210 5; 211 464; 212 106; 
 213 41; 214 9; 215 6; 216 1; 217 63; 
 218 15; 219 7; 222 3; 223 1; 224 1; 
 225 60; 226 17; 227 65; 228 17; 229 8; 
 230 1; 231 2; 235 4; 237 2; 238 202; 
 239 47; 240 20; 241 19; 242 74; 243 19; 
 244 7; 245 3; 247 1; 252 41; 253 15; 
 254 36; 255 10; 256 5; 257 4; 259 0; 
 260 1; 263 1; 266 6; 267 1; 268 33; 
 269 13; 270 4; 272 1; 273 1; 274 1; 
 275 1; 276 1; 283 1; 285 2; 286 2; 
 289 2; 290 0; 299 9; 300 4; 302 0; 
 309 2; 310 43; 311 13; 312 6; 322 1; 
 324 3; 325 30; 326 1000; 327 346; 328 162; 
 329 37; 330 11; 331 2; 332 1; 333 2; 
 334 1; 335 1; 337 0; 340 9; 341 113; 
 342 41; 343 18; 344 2; 345 3; 346 1; 
 347 2; 352 0; 356 0; 367 1; 382 1; 
 383 1; 400 0; 437 0; 449 0; 459 0; 
 482 1; 497 0; 499 0; 574 1; 576 1; 
 591 0; 595 0; 

Name: M000974_A168019-101-xxx_NA_565575,19_TRUE_MDN35_FAME_Propanoic acid, 3-(2-hydroxyphenyl)- (2TMS)
Synon: MST N: Propanoic acid, 3-(2-hydroxyphenyl)- (2TMS)
Synon: RI: 565575,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A168019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168019-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000974_NA_correct
Synon: METB N: 2-hydroxybenzenepropanoic acid
Synon: METB N: 3-(2-hydroxyphenyl)propanoic acid
Synon: METB N: 3-(2-Hydroxyphenyl)propionic acid
Synon: METB N: 3-(o-hydroxyphenyl) propionic acid
Synon: METB N: melilotic acid
Synon: METB N: o-Hydroxyphenylpropionic acid
Synon: METB N: Propanoic acid, 3-(2-hydroxyphenyl)-
Synon: METB KEGG: C01198
Synon: METB InChI: InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
Synon: METB InChIKey: CJBDUOMQLFKVQC-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c5dd8d59-f93e-42af-bc6f-784219b7020c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H26O3Si2
MW: 310,537
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 893
Num Peaks: 250
 70 16; 71 22; 72 96; 76 78; 77 189; 
 78 63; 79 27; 80 5; 81 30; 82 13; 
 83 12; 84 7; 85 29; 86 6; 87 16; 
 88 18; 89 72; 90 31; 91 231; 92 29; 
 93 12; 94 3; 95 29; 96 5; 97 7; 
 98 2; 99 39; 100 5; 101 41; 102 36; 
 103 99; 104 64; 105 103; 106 15; 107 13; 
 108 2; 109 10; 110 3; 111 7; 112 3; 
 113 4; 114 2; 115 55; 116 47; 117 37; 
 118 24; 119 114; 120 82; 121 43; 122 6; 
 123 13; 124 2; 125 2; 126 14; 127 3; 
 128 3; 129 13; 130 4; 131 74; 132 13; 
 133 138; 134 24; 135 230; 136 32; 137 39; 
 138 5; 139 3; 140 4; 141 1; 142 1; 
 143 5; 144 2; 145 18; 146 8; 150 47; 
 151 215; 152 33; 153 14; 154 2; 155 1; 
 156 0; 157 1; 158 1; 159 5; 160 3; 
 161 286; 162 53; 163 296; 164 54; 165 35; 
 166 26; 167 6; 168 2; 169 2; 170 1; 
 171 2; 172 1; 173 3; 174 2; 175 18; 
 176 8; 177 680; 178 128; 179 220; 180 38; 
 181 27; 182 5; 183 4; 184 3; 185 4; 
 186 3; 187 4; 188 3; 189 8; 190 6; 
 191 9; 192 1000; 193 187; 194 77; 195 24; 
 196 5; 197 2; 198 1; 199 0; 200 0; 
 201 1; 202 0; 203 3; 204 7; 205 8; 
 206 2; 207 14; 208 4; 209 114; 210 29; 
 211 13; 212 2; 213 1; 214 0; 215 0; 
 216 1; 217 2; 218 1; 219 33; 220 17; 
 221 13; 222 14; 223 8; 224 3; 225 45; 
 226 16; 227 6; 228 2; 229 1; 230 1; 
 231 1; 232 1; 233 1; 234 1; 235 30; 
 236 10; 237 84; 238 28; 239 11; 240 3; 
 241 1; 242 1; 243 1; 244 2; 245 2; 
 246 2; 247 2; 248 2; 249 2; 250 1; 
 251 6; 252 3; 253 308; 254 83; 255 34; 
 256 6; 257 1; 258 0; 259 0; 260 0; 
 261 0; 262 0; 263 0; 264 0; 265 0; 
 266 0; 267 6; 268 3; 269 1; 270 1; 
 271 1; 272 1; 273 1; 274 0; 275 0; 
 276 0; 277 1; 278 0; 279 1; 280 1; 
 281 1; 282 0; 283 0; 284 0; 285 0; 
 286 0; 287 0; 288 0; 289 0; 291 0; 
 293 2; 294 3; 295 350; 296 107; 297 42; 
 298 8; 299 2; 300 1; 301 1; 302 2; 
 303 2; 304 2; 305 1; 306 1; 307 1; 
 308 0; 309 2; 310 237; 311 66; 312 26; 
 313 5; 314 1; 315 0; 316 0; 317 0; 
 318 0; 319 0; 330 0; 331 0; 332 0; 
 333 0; 334 0; 348 0; 349 0; 382 0; 

Name: M001124_A168020-101-xxx_NA_555564,75_TRUE_MDN35_FAME_Cysteinesulfinic acid (3TMS)
Synon: MST N: Cysteinesulfinic acid (3TMS)
Synon: RI: 555564,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A168020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168020-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001124_NA_correct
Synon: METB N: (2R)-2-amino-3-sulfinopropanoic acid
Synon: METB N: 3-Sulfinoalanine
Synon: METB N: 3-sulfino-L-alanine
Synon: METB N: 3-Sulphino-L-alanine
Synon: METB N: Cysteinesulfinic acid
Synon: METB N: L-Cysteinesulfinic acid
Synon: METB KEGG: C00606
Synon: METB InChI: InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
Synon: METB InChIKey: ADVPTQAUNPRNPO-REOHCLBHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ef560095-8e1f-461b-a86a-a25fa844f5ad.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H31NO2S2Si3
MW: 357,758
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 894
Num Peaks: 199
 70 216; 71 28; 72 97; 76 50; 77 57; 
 78 4; 79 4; 80 1; 81 1; 82 10; 
 83 10; 84 29; 85 20; 86 37; 87 19; 
 88 10; 89 13; 90 8; 91 7; 92 4; 
 93 8; 94 1; 95 3; 96 3; 97 2; 
 98 29; 99 13; 100 635; 101 73; 102 41; 
 103 29; 104 6; 105 11; 106 5; 107 3; 
 108 4; 109 1; 110 2; 111 1; 112 4; 
 113 9; 114 314; 115 1000; 116 143; 117 69; 
 118 11; 119 15; 120 4; 121 4; 122 50; 
 123 5; 124 5; 125 1; 126 2; 128 13; 
 129 17; 130 29; 131 51; 132 46; 133 129; 
 134 24; 135 65; 136 9; 137 554; 138 55; 
 139 49; 140 4; 141 3; 142 14; 143 5; 
 144 75; 145 12; 146 21; 150 10; 151 7; 
 152 1; 153 1; 154 1; 155 0; 156 1; 
 157 1; 158 8; 159 6; 160 7; 161 6; 
 162 11; 163 26; 164 6; 165 4; 166 1; 
 167 1; 168 0; 169 0; 170 2; 171 1; 
 172 50; 173 13; 174 59; 175 12; 176 7; 
 177 3; 178 1; 179 1; 180 3; 181 2; 
 182 1; 183 1; 184 1; 185 1; 186 2; 
 187 2; 188 206; 189 62; 190 27; 191 7; 
 192 3; 193 1; 194 1; 195 1; 196 4; 
 197 2; 198 1; 199 1; 200 7; 201 3; 
 202 31; 203 10; 204 8; 205 3; 206 2; 
 207 2; 208 1; 209 8; 210 9; 211 19; 
 212 5; 213 3; 214 2; 215 1; 216 150; 
 217 49; 218 67; 219 14; 220 10; 221 5; 
 222 2; 223 1; 224 1; 225 1; 226 0; 
 227 0; 228 0; 229 0; 230 3; 231 3; 
 232 409; 233 86; 234 39; 235 6; 236 3; 
 237 1; 238 0; 239 0; 241 0; 248 1; 
 249 0; 250 1; 251 2; 252 625; 253 140; 
 254 92; 255 15; 256 5; 257 1; 260 0; 
 261 0; 262 2; 263 1; 264 8; 265 3; 
 266 2; 267 0; 278 0; 279 0; 280 1; 
 281 0; 290 1; 291 0; 292 6; 293 2; 
 294 1; 299 0; 325 3; 326 4; 327 1; 
 328 1; 354 2; 355 1; 356 0; 

Name: M000871_A168021-101-xxx_NA_574521,44_TRUE_MDN35_FAME_Kojic acid (2TMS)
Synon: MST N: Kojic acid (2TMS)
Synon: RI: 574521,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A168021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168021-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000871_NA_correct
Synon: METB N: 2-Hydroxymethyl-5-hydroxy-gamma-pyrone
Synon: METB N: 501-30-4
Synon: METB N: 5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one
Synon: METB N: 5-Hydroxy-2-(hydroxymethyl)-4-pyrone
Synon: METB N: 5-hydroxy-2-hydroxymethyl-4-pyrone
Synon: METB N: acido kojico
Synon: METB N: kojic acid
Synon: METB N: Kojic acid
Synon: METB N: Kojisaeure
Synon: METB CAS: 501-30-4
Synon: METB KEGG: C14516
Synon: METB InChI: InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
Synon: METB InChIKey: BEJNERDRQOWKJM-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9939fc0a-7651-403b-85ff-fb4f55c65c93.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H22O4Si2
MW: 286,472
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 895
Num Peaks: 219
 70 20; 71 38; 72 52; 76 34; 77 72; 
 78 13; 79 60; 80 25; 81 23; 82 8; 
 83 191; 84 30; 85 80; 86 11; 87 19; 
 88 5; 89 14; 90 3; 91 18; 92 8; 
 93 12; 94 6; 95 54; 96 14; 97 87; 
 98 82; 99 122; 100 20; 101 19; 102 4; 
 103 26; 104 4; 105 14; 106 6; 107 14; 
 108 4; 109 24; 110 7; 111 120; 112 21; 
 113 74; 114 10; 115 22; 116 5; 117 18; 
 118 3; 119 17; 120 7; 121 7; 122 2; 
 123 13; 124 8; 125 23; 126 36; 127 17; 
 128 223; 129 47; 130 4; 131 23; 132 5; 
 133 148; 134 21; 135 25; 136 5; 137 8; 
 138 3; 139 44; 140 8; 141 135; 142 19; 
 143 22; 144 3; 145 3; 146 2; 150 14; 
 151 16; 152 18; 153 261; 154 60; 155 82; 
 156 12; 157 54; 158 8; 159 6; 160 1; 
 161 6; 162 1; 163 2; 164 1; 165 3; 
 166 5; 167 41; 168 19; 169 115; 170 18; 
 171 10; 172 2; 173 3; 174 1; 175 1; 
 176 1; 177 1; 178 1; 179 15; 180 3; 
 181 33; 182 57; 183 150; 184 24; 185 9; 
 186 2; 187 1; 188 1; 189 1; 190 1; 
 191 1; 192 1; 193 2; 194 1; 195 10; 
 196 9; 197 162; 198 25; 199 16; 200 3; 
 201 2; 202 1; 203 1; 204 66; 205 13; 
 206 6; 207 1; 208 1; 209 5; 210 2; 
 211 5; 212 2; 213 3; 214 1; 215 4; 
 216 1; 217 10; 218 3; 219 2; 220 1; 
 221 1; 222 1; 223 2; 224 6; 225 6; 
 226 2; 227 4; 228 2; 229 2; 230 1; 
 231 1; 232 1; 233 1; 234 0; 235 1; 
 236 0; 237 2; 238 1; 239 3; 240 2; 
 241 7; 242 8; 243 39; 244 14; 245 6; 
 246 1; 247 0; 248 0; 249 0; 250 0; 
 251 0; 252 0; 253 1; 254 3; 255 5; 
 256 3; 257 2; 258 1; 259 0; 260 0; 
 261 0; 262 0; 263 0; 264 0; 265 0; 
 266 0; 267 0; 268 0; 269 3; 270 23; 
 271 1000; 272 250; 273 109; 274 17; 275 3; 
 276 1; 277 0; 278 0; 279 0; 280 0; 
 285 2; 286 6; 287 2; 288 1; 289 0; 
 290 0; 291 0; 292 0; 293 0; 305 0; 
 306 0; 307 0; 359 0; 381 0; 

Name: M001199_A168025-101-xxx_NA_557086,31_PRED_MDN35_FAME_Cis-1,2-0-benzylidene-D-glycerol (1TMS)
Synon: MST N: Cis-1,2-0-benzylidene-D-glycerol (1TMS)
Synon: RI: 557086,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A168025-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168025-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001199_NA_correct
Synon: METB N: Cis-1,2-0-benzylidene-D-glycerol
Synon: METB InChI: InChI=1S/C10H12O3/c11-10-7-12-9(6-13-10)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
Synon: METB InChIKey: CKOSFMFEZYQIBX-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/33e40430-7817-4452-bf83-fc423d5d2b72.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H20O3Si
MW: 252,382
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 896
Num Peaks: 226
 70 5; 71 36; 72 24; 76 44; 77 352; 
 78 67; 79 37; 80 2; 81 0; 83 8; 
 84 0; 85 25; 86 7; 87 25; 88 6; 
 89 51; 90 34; 91 119; 92 22; 93 2; 
 94 0; 95 0; 96 4; 97 1; 98 1; 
 99 12; 100 3; 101 1000; 102 98; 103 67; 
 104 53; 105 461; 106 93; 107 12; 108 0; 
 111 9; 112 0; 114 0; 115 36; 116 366; 
 117 65; 118 20; 119 16; 120 3; 121 19; 
 122 1; 124 0; 127 0; 128 0; 129 61; 
 130 21; 131 94; 132 11; 133 1; 134 0; 
 135 5; 136 0; 137 3; 138 0; 144 0; 
 146 1; 150 1; 151 0; 156 0; 158 0; 
 161 1; 162 32; 163 5; 164 1; 165 10; 
 166 1; 173 0; 175 1; 177 0; 178 0; 
 179 199; 180 29; 181 8; 183 0; 186 0; 
 193 1; 194 6; 195 19; 196 5; 198 0; 
 199 0; 204 0; 211 0; 213 0; 214 0; 
 215 0; 217 0; 218 0; 227 0; 229 0; 
 235 0; 236 0; 237 0; 238 0; 245 0; 
 248 0; 251 19; 252 19; 253 4; 256 0; 
 259 0; 263 0; 264 0; 287 0; 290 0; 
 292 0; 294 0; 301 0; 302 0; 304 0; 
 305 0; 306 0; 307 0; 312 0; 313 0; 
 316 0; 318 0; 320 0; 322 0; 323 0; 
 333 0; 334 0; 337 0; 338 0; 340 0; 
 342 0; 346 0; 358 0; 361 0; 364 0; 
 365 0; 372 0; 377 0; 382 0; 383 0; 
 384 0; 387 0; 390 0; 395 0; 397 0; 
 398 0; 403 0; 405 0; 408 0; 410 0; 
 412 0; 414 0; 419 0; 420 0; 423 0; 
 424 0; 425 0; 428 0; 432 0; 433 0; 
 436 0; 437 0; 438 0; 439 0; 440 0; 
 441 0; 442 0; 444 1; 445 0; 447 0; 
 448 0; 452 0; 458 0; 462 0; 464 0; 
 467 0; 468 0; 469 0; 470 0; 474 0; 
 480 0; 481 0; 485 1; 490 0; 491 0; 
 493 0; 497 0; 498 0; 502 0; 508 0; 
 510 0; 512 0; 514 0; 515 0; 516 0; 
 519 0; 523 0; 525 0; 528 0; 530 0; 
 536 0; 538 0; 540 0; 549 0; 550 0; 
 551 0; 553 0; 556 0; 557 0; 561 0; 
 569 0; 570 0; 572 0; 573 0; 575 0; 
 576 0; 577 0; 579 1; 580 0; 584 1; 
 585 0; 586 0; 587 0; 590 0; 593 0; 
 597 0; 

Name: M000000_A168026-101-xxx_NA_556801_PRED_MDN35_FAME_D168614
Synon: MST N: D168614
Synon: RI: 556801
Synon: RI MDN35 FAME: PRED
Synon: MST: A168026-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168026-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5c741565-1258-49ef-a4ba-48866c8bee1a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 897
Num Peaks: 36
 72 47; 84 522; 89 596; 90 18; 99 9; 
 100 71; 101 167; 103 1000; 104 38; 105 18; 
 114 56; 116 140; 117 878; 118 51; 131 109; 
 133 627; 142 25; 156 15; 171 12; 172 108; 
 173 12; 186 12; 189 173; 191 305; 192 28; 
 201 94; 202 229; 203 12; 205 209; 206 16; 
 244 156; 245 107; 246 6; 274 99; 275 18; 
 364 9; 

Name: M000000_A168027-101-xxx_NA_556039,5_PRED_MDN35_FAME_NA168027
Synon: MST N: NA168027
Synon: RI: 556039,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A168027-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168027-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3cbe1eaf-5a71-4284-a233-1496eb220919.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 898
Num Peaks: 101
 70 61; 71 127; 72 66; 76 42; 77 18; 
 79 29; 80 13; 81 109; 82 62; 83 1000; 
 84 107; 85 96; 86 51; 87 7; 88 6; 
 89 718; 90 46; 91 200; 92 5; 93 6; 
 94 11; 95 51; 97 336; 98 18; 99 29; 
 101 162; 102 18; 103 781; 104 63; 105 101; 
 106 2; 107 32; 108 11; 109 14; 110 16; 
 111 20; 112 23; 113 41; 114 11; 115 36; 
 116 15; 118 3; 119 27; 120 2; 121 6; 
 123 5; 125 3; 126 15; 127 9; 128 172; 
 129 289; 130 81; 131 14; 133 136; 135 1; 
 136 2; 138 2; 139 1; 142 9; 143 21; 
 145 5; 152 4; 156 5; 157 5; 158 131; 
 159 16; 160 27; 161 9; 168 6; 169 1; 
 171 2; 172 1; 183 3; 184 4; 188 281; 
 189 159; 190 25; 192 2; 194 3; 198 3; 
 199 8; 209 1; 212 3; 229 414; 230 72; 
 231 15; 233 5; 243 6; 245 2; 246 4; 
 247 12; 248 4; 279 10; 284 170; 285 24; 
 286 7; 294 4; 300 1; 359 1; 371 2; 
 432 0; 

Name: M000000_A168028-101-xxx_NA_550800,94_PRED_MDN35_FAME_Unknown#bth-pae-048
Synon: MST N: Unknown#bth-pae-048
Synon: RI: 550800,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A168028-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A168028-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8273a0a0-490a-4d96-a660-a8350edf5d1c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 899
Num Peaks: 45
 70 141; 86 69; 100 601; 101 51; 102 37; 
 112 53; 113 29; 114 279; 115 1000; 116 125; 
 117 43; 128 35; 129 32; 135 74; 137 521; 
 138 45; 139 51; 142 29; 144 74; 159 465; 
 160 53; 161 19; 162 11; 163 24; 174 146; 
 186 27; 188 255; 196 45; 202 35; 216 210; 
 218 253; 220 32; 225 51; 232 809; 233 136; 
 234 59; 246 194; 247 37; 248 13; 252 891; 
 253 168; 254 122; 255 21; 348 45; 349 8; 

Name: M000975_A169001-101-xxx_NA_550463,56_TRUE_MDN35_FAME_Ribonic acid-1,4-lactone (3TMS)
Synon: MST N: Ribonic acid-1,4-lactone (3TMS)
Synon: RI: 550463,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A169001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A169001-101-xxx_
Synon: MST SEL MASS: 259|215|231|117|189
Synon: METB: M000975_D-_correct
Synon: METB N: D-()-Ribono-1,4-lactone
Synon: METB N: D(+)-Ribonic acid-gamma-lactone
Synon: METB N: D-(+)-Ribonic acid-gamma-lactone
Synon: METB N: Ribonic acid-1,4-lactone
Synon: METB CAS: 5336-08-3
Synon: METB KEGG: C00652
Synon: METB InChI: InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4-/m1/s1
Synon: METB InChIKey: CUOKHACJLGPRHD-BXXZVTAOSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f1a5ce74-8dc6-4315-bad1-21011117a28b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H32O5Si3
MW: 364,658
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 907
Num Peaks: 40
 83 217; 84 140; 89 200; 95 211; 100 96; 
 101 175; 102 360; 103 457; 115 173; 117 1000; 
 129 185; 130 354; 131 186; 133 461; 139 12; 
 143 75; 153 11; 155 277; 156 74; 158 74; 
 159 58; 185 101; 188 49; 189 225; 191 82; 
 203 98; 204 296; 215 327; 217 360; 218 120; 
 230 87; 231 251; 244 133; 246 274; 248 47; 
 257 56; 259 250; 279 70; 294 48; 349 79; 

Name: M000583_A169002-101-xxx_NA_558787,69_PRED_MDN35_FAME_Xylulose (4TMS)
Synon: MST N: Xylulose (4TMS)
Synon: RI: 558787,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A169002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A169002-101-xxx_
Synon: MST SEL MASS: 306|234|333|205|217
Synon: METB: M000583_DL-_correct
Synon: METB N: 1,3,4,5-tetrahydroxypentan-2-one
Synon: METB N: D-2,3,4-Trihydroxy-butyraldehyde
Synon: METB N: D-Xylulose
Synon: METB N: threo-Pent-2-ulose
Synon: METB N: Xylulose
Synon: METB KEGG: C05052
Synon: METB InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2
Synon: METB InChIKey: ZAQJHHRNXZUBTE-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Pentose, ketose)
Synon: METB: M000583_D-_preferred
Synon: METB N: 1,3,4,5-tetrahydroxypentan-2-one
Synon: METB N: D-2,3,4-Trihydroxy-butyraldehyde
Synon: METB N: D-Xylulose
Synon: METB N: threo-Pent-2-ulose
Synon: METB N: Xylulose
Synon: METB CAS: 551-84-8
Synon: METB KEGG: C00309
Synon: METB InChI: InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m1/s1
Synon: METB InChIKey: LQXVFWRQNMEDEE-OVEKKEMJSA-N
Synon: METB CLASS: Sugar (Pentose, ketose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e382c06e-7dab-420c-8fd6-e7e73b5a0383.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H42O5Si4
MW: 438,855
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 908
Num Peaks: 76
 70 4; 71 6; 76 6; 83 4; 85 4; 
 87 10; 88 10; 89 39; 97 12; 99 8; 
 101 31; 103 1000; 104 93; 105 41; 106 4; 
 113 8; 115 14; 117 275; 118 23; 119 21; 
 120 4; 129 267; 130 27; 131 49; 133 154; 
 134 16; 135 14; 143 35; 144 4; 145 8; 
 150 8; 151 8; 157 12; 163 16; 169 12; 
 171 8; 175 21; 176 4; 177 8; 189 91; 
 190 56; 191 78; 192 14; 193 8; 203 33; 
 204 207; 205 217; 206 47; 207 25; 215 16; 
 217 467; 218 128; 219 51; 220 6; 221 21; 
 231 10; 233 12; 234 185; 235 41; 236 19; 
 243 80; 244 16; 245 19; 277 49; 278 10; 
 279 8; 291 19; 305 21; 306 283; 307 213; 
 308 78; 309 27; 310 4; 333 31; 334 8; 
 335 6; 

Name: M000000_A169004-101-xxx_NA_557428,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 557428,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A169004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A169004-101-xxx_
Synon: MST SEL MASS: 307|217|160|103|189
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e47c57bd-f6f4-48f4-b4e8-07e9213ab63a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 909
Num Peaks: 38
 71 73; 79 73; 85 73; 89 182; 100 73; 
 103 1000; 104 73; 114 73; 117 91; 131 73; 
 133 128; 172 55; 174 73; 175 55; 188 36; 
 189 73; 191 73; 205 109; 206 73; 207 36; 
 215 36; 217 616; 218 109; 219 55; 220 36; 
 221 73; 222 36; 231 36; 234 73; 235 36; 
 244 36; 245 36; 246 36; 277 73; 281 36; 
 307 270; 308 73; 341 18; 

Name: M000013_A169005-101-xxx_NA_557621,12_PRED_MDN35_FAME_similar to Asparagine -H2O (3TMS)
Synon: MST N: similar to Asparagine -H2O (3TMS)
Synon: RI: 557621,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A169005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A169005-101-xxx_
Synon: MST SEL MASS: 315|200|142|172|91
Synon: METB: M000013_DL-_correct
Synon: METB N: 2,4-diamino-4-oxobutanoic acid
Synon: METB N: 2-amino-3-carbamoylpropanoic acid
Synon: METB N: Asparagin
Synon: METB N: asparagina
Synon: METB N: asparagine
Synon: METB N: Asparagine
Synon: METB N: Butanoic acid, 2,4-diamino-4-oxo-
Synon: METB N: Hasp
Synon: METB N: Succinamic acid, 2-amino-
Synon: METB CAS: 2058-58-4
Synon: METB KEGG: C00152
Synon: METB MAPMAN: asparagine
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
Synon: METB InChIKey: DCXYFEDJOCDNAF-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3f3a60d7-597b-4679-ace4-6f1f76b107f7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 910
Num Peaks: 38
 79 186; 83 93; 84 117; 95 254; 100 233; 
 101 70; 103 117; 114 210; 115 140; 116 70; 
 117 70; 126 47; 129 70; 130 117; 131 117; 
 133 93; 155 347; 156 93; 158 186; 172 371; 
 173 70; 174 47; 185 93; 188 117; 200 1000; 
 201 186; 202 93; 217 47; 229 70; 230 93; 
 243 70; 257 70; 273 93; 275 47; 287 47; 
 315 557; 316 140; 317 70; 

Name: M001125_A169006-101-xxx_NA_541923,5_TRUE_MDN35_FAME_Galactose, 3,6-anhydro- (1MEOX) (3TMS)
Synon: MST N: Galactose, 3,6-anhydro- (1MEOX) (3TMS)
Synon: RI: 541923,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A169006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A169006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001125_NA_correct
Synon: METB N: Galactose, 3,6-anhydro-
Synon: METB KEGG: C06474
Synon: METB InChI: InChI=1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4?,5-,6+/m0/s1
Synon: METB InChIKey: WZYRMLAWNVOIEX-OBOOZECYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/16dab9bf-3d63-4815-96e2-06b722a3739d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H37NO5Si3
MW: 407,726
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 911
Num Peaks: 248
 70 15; 71 19; 72 59; 76 34; 80 3; 
 82 162; 83 62; 85 229; 86 49; 87 21; 
 88 10; 89 258; 90 27; 91 16; 97 14; 
 98 7; 99 32; 100 40; 101 188; 102 48; 
 103 467; 104 52; 105 98; 106 13; 107 7; 
 108 2; 109 2; 110 8; 111 11; 112 16; 
 113 21; 114 51; 115 53; 116 59; 117 129; 
 118 25; 119 30; 120 3; 121 3; 122 2; 
 124 12; 127 15; 128 16; 129 1000; 130 191; 
 131 875; 132 115; 133 274; 134 39; 135 30; 
 136 6; 137 0; 138 10; 140 4; 142 22; 
 143 60; 144 12; 145 24; 146 19; 150 17; 
 151 10; 152 4; 153 3; 155 8; 156 6; 
 157 391; 158 67; 159 62; 160 141; 161 153; 
 162 30; 163 40; 164 8; 165 4; 167 1; 
 168 9; 169 16; 170 10; 171 24; 172 5; 
 173 13; 174 12; 175 14; 176 3; 177 5; 
 178 2; 179 2; 180 2; 181 6; 182 5; 
 183 2; 184 7; 185 6; 186 78; 187 19; 
 188 8; 189 86; 190 20; 191 160; 192 36; 
 193 16; 194 3; 195 2; 196 5; 197 2; 
 198 4; 199 2; 200 3; 201 3; 203 14; 
 204 15; 205 13; 206 4; 207 3; 208 2; 
 210 1; 211 0; 212 5; 213 2; 215 8; 
 216 10; 217 251; 218 72; 219 37; 220 7; 
 221 5; 222 2; 223 1; 224 1; 228 2; 
 229 4; 230 5; 231 40; 232 18; 233 11; 
 234 11; 235 5; 236 2; 238 2; 239 0; 
 240 3; 242 3; 243 17; 244 12; 245 8; 
 246 5; 247 802; 248 204; 249 93; 250 15; 
 251 2; 252 1; 253 1; 255 0; 256 2; 
 257 0; 258 2; 259 19; 260 16; 261 5; 
 262 4; 263 2; 264 2; 268 0; 269 1; 
 270 1; 271 2; 272 1; 274 2; 275 6; 
 276 3; 278 1; 279 1; 280 1; 281 1; 
 283 0; 286 22; 287 4; 288 2; 289 0; 
 291 7; 292 1; 293 1; 294 0; 295 0; 
 296 0; 302 3; 303 1; 304 3; 305 3; 
 306 1; 307 2; 308 1; 309 1; 310 1; 
 313 0; 314 1; 317 0; 318 1; 319 2; 
 324 1; 326 1; 331 1; 332 1; 333 1; 
 334 0; 343 1; 344 1; 346 1; 347 0; 
 348 1; 349 0; 350 0; 360 0; 361 1; 
 362 1; 363 1; 364 1; 375 1; 376 22; 
 377 15; 378 5; 379 3; 380 1; 392 7; 
 393 4; 394 2; 395 1; 396 0; 401 0; 
 406 1; 407 49; 408 19; 409 9; 410 3; 
 420 0; 432 0; 448 0; 465 0; 471 0; 
 478 0; 497 0; 507 0; 512 0; 530 0; 
 551 0; 581 0; 582 0; 

Name: M001127_A169007-101-xxx_NA_570132_TRUE_MDN35_FAME_Malic acid, 3-oxalo- (TMS)
Synon: MST N: Malic acid, 3-oxalo- (TMS)
Synon: RI: 570132
Synon: RI MDN35 FAME: TRUE
Synon: MST: A169007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A169007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001127_NA_correct
Synon: METB N: 1-hydroxy-3-oxo-1,2,3-propanetricarboxylic acid
Synon: METB N: 1-hydroxy-3-oxopropane-1,2,3-tricarboxylic acid
Synon: METB N: 3-oxalomalic acid
Synon: METB N: Malic acid, 3-oxalo-
Synon: METB KEGG: C01990
Synon: METB InChI: InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)
Synon: METB InChIKey: YILAUJBAPQXZGM-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8e2a0474-67db-4839-a6d4-09dc035e3d7f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 912
Num Peaks: 191
 70 83; 71 59; 72 250; 76 81; 77 79; 
 78 8; 79 12; 80 52; 84 147; 85 43; 
 86 25; 87 32; 88 9; 89 574; 90 51; 
 91 34; 92 4; 93 13; 94 3; 95 1; 
 96 9; 98 63; 99 50; 100 54; 101 248; 
 102 39; 103 81; 104 10; 105 41; 106 4; 
 107 2; 108 1; 110 7; 112 10; 113 3; 
 114 13; 115 59; 116 61; 117 124; 118 17; 
 119 42; 120 5; 121 3; 124 1; 126 130; 
 127 16; 128 21; 129 17; 130 9; 131 188; 
 132 33; 133 1000; 134 120; 135 64; 136 5; 
 137 1; 138 1; 139 0; 140 17; 141 11; 
 142 56; 143 12; 144 9; 145 6; 146 4; 
 150 24; 151 9; 154 28; 155 3; 156 6; 
 157 6; 158 19; 159 24; 160 5; 161 9; 
 162 2; 163 139; 164 22; 165 10; 169 2; 
 170 8; 171 2; 172 96; 173 20; 174 11; 
 175 10; 176 3; 177 7; 178 1; 179 1; 
 182 1; 184 5; 185 1; 186 39; 187 7; 
 188 5; 189 3; 190 9; 191 23; 192 5; 
 193 2; 194 1; 196 1; 198 1; 200 105; 
 201 20; 202 31; 203 8; 204 4; 205 4; 
 206 0; 207 18; 208 2; 209 1; 210 0; 
 214 86; 215 18; 216 31; 217 14; 218 4; 
 219 68; 220 12; 221 9; 222 1; 223 1; 
 228 11; 229 12; 230 17; 231 6; 232 3; 
 233 1; 237 0; 242 18; 243 5; 244 7; 
 245 1; 246 6; 247 2; 258 24; 259 7; 
 260 5; 261 17; 262 3; 263 1; 264 0; 
 265 0; 274 8; 275 1; 276 1; 279 0; 
 286 10; 287 1; 288 8; 289 5; 290 378; 
 291 89; 292 35; 293 4; 294 1; 301 0; 
 302 29; 303 5; 304 7; 306 0; 317 0; 
 325 0; 329 0; 334 0; 345 0; 348 1; 
 355 0; 364 1; 365 1; 375 1; 376 18; 
 377 6; 378 3; 379 0; 380 0; 391 1; 
 392 40; 393 14; 394 6; 395 1; 435 0; 
 477 0; 492 0; 524 0; 527 0; 560 0; 
 576 0; 

Name: M000936_A169008-101-xxx_NA_526286,62_TRUE_MDN35_FAME_Tartronic acid, 2-(methylaminomethyl)- (1MEOX) (3TMS)
Synon: MST N: Tartronic acid, 2-(methylaminomethyl)- (1MEOX) (3TMS)
Synon: RI: 526286,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A169008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A169008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000936_NA_correct
Synon: METB N: Tartronic acid, 2-(methylaminomethyl)-
Synon: METB InChI: InChI=1S/C5H9NO5/c1-6-2-5(11,3(7)8)4(9)10/h6,11H,2H2,1H3,(H,7,8)(H,9,10)
Synon: METB InChIKey: DNUCTNFNQRJOIX-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b9a3e31e-1bda-4e10-b3a8-124d94a14232.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H36N2O5Si3
MW: 408,714
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 913
Num Peaks: 306
 70 5; 72 20; 76 3; 77 6; 78 0; 
 80 0; 81 0; 82 2; 83 3; 84 2; 
 85 3; 86 16; 87 6; 88 5; 89 2; 
 90 0; 91 0; 92 0; 93 2; 94 0; 
 95 1; 96 1; 97 0; 98 1; 99 3; 
 100 11; 101 6; 102 8; 103 9; 104 1; 
 105 2; 106 0; 107 0; 108 0; 110 0; 
 111 0; 112 1; 113 1; 114 8; 115 9; 
 116 1000; 117 123; 118 43; 119 7; 120 1; 
 121 0; 122 0; 126 0; 127 1; 128 5; 
 129 3; 130 2; 131 19; 132 4; 133 24; 
 134 3; 135 2; 136 0; 137 0; 138 0; 
 139 0; 140 1; 141 0; 142 1; 143 1; 
 144 2; 145 1; 146 2; 150 1; 151 0; 
 152 0; 154 0; 155 0; 156 5; 157 3; 
 158 1; 159 1; 160 1; 161 1; 162 0; 
 163 1; 164 0; 165 0; 169 0; 170 0; 
 171 0; 172 3; 173 1; 174 1; 175 2; 
 176 0; 177 1; 178 0; 179 0; 180 0; 
 182 0; 183 0; 184 0; 185 0; 186 0; 
 187 0; 188 1; 189 2; 190 10; 191 4; 
 192 1; 193 1; 194 0; 195 0; 196 0; 
 197 0; 198 0; 199 0; 200 0; 201 0; 
 202 1; 203 0; 204 1; 205 2; 206 1; 
 207 10; 208 2; 209 1; 210 0; 211 0; 
 212 0; 214 0; 215 0; 216 1; 217 2; 
 218 1; 219 0; 220 0; 221 12; 222 3; 
 223 2; 224 0; 225 0; 226 0; 228 0; 
 229 0; 230 1; 231 9; 232 2; 233 1; 
 234 0; 235 0; 236 0; 237 0; 238 0; 
 240 0; 244 0; 245 0; 246 0; 247 0; 
 248 0; 249 1; 250 0; 251 0; 252 0; 
 253 0; 256 0; 258 0; 259 0; 260 0; 
 261 0; 262 0; 263 0; 264 0; 265 0; 
 266 0; 268 0; 269 0; 271 0; 272 0; 
 274 0; 275 0; 276 0; 278 0; 279 0; 
 280 0; 282 0; 284 0; 287 0; 288 0; 
 289 0; 290 0; 291 0; 292 0; 293 0; 
 294 0; 295 0; 296 0; 297 0; 298 0; 
 300 0; 302 0; 303 0; 304 0; 305 5; 
 306 1; 307 1; 308 0; 309 0; 310 0; 
 311 0; 312 0; 315 0; 317 0; 318 0; 
 319 0; 320 0; 321 1; 322 0; 323 0; 
 324 0; 325 0; 327 0; 329 0; 332 0; 
 333 0; 334 1; 335 0; 336 1; 337 0; 
 338 0; 339 0; 340 0; 341 0; 342 0; 
 343 0; 346 0; 347 0; 352 0; 356 0; 
 357 0; 359 0; 362 0; 363 0; 365 0; 
 366 0; 367 0; 368 0; 375 0; 377 0; 
 378 0; 379 0; 389 0; 390 0; 391 0; 
 392 2; 393 28; 394 12; 395 7; 396 2; 
 397 1; 398 0; 399 0; 400 0; 401 0; 
 402 0; 404 0; 405 0; 407 1; 408 9; 
 409 4; 410 2; 411 1; 412 0; 413 0; 
 415 0; 416 0; 417 0; 418 0; 419 0; 
 420 0; 422 0; 432 0; 433 0; 434 0; 
 435 0; 436 0; 438 0; 450 0; 451 0; 
 452 0; 453 0; 455 0; 457 0; 458 0; 
 468 0; 471 0; 473 0; 474 0; 493 0; 
 496 0; 502 0; 513 0; 514 0; 533 0; 
 542 0; 559 0; 579 0; 580 0; 589 0; 
 593 0; 

Name: M000976_A169009-101-xxx_NA_580834,44_TRUE_MDN35_FAME_Methionine, N-formyl- (2TMS)
Synon: MST N: Methionine, N-formyl- (2TMS)
Synon: RI: 580834,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A169009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A169009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000976_NA_correct
Synon: METB N: (2S)-2-(formylamino)-4-(methylthio)butanoic acid
Synon: METB N: (2S)-2-formamido-4-(methylsulfanyl)butanoic acid
Synon: METB N: Formyl-methionine
Synon: METB N: Methionine, N-formyl-
Synon: METB N: N-formyl-L-methionine
Synon: METB N: N-formylmethionine
Synon: METB KEGG: C03145
Synon: METB InChI: InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
Synon: METB InChIKey: PYUSHNKNPOHWEZ-YFKPBYRVSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3e62455a-24cb-44bb-838a-29cb24e5230a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H27NO3SSi2
MW: 321,585
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 914
Num Peaks: 226
 70 55; 71 67; 72 122; 76 96; 77 98; 
 80 5; 81 2; 82 15; 83 15; 84 189; 
 85 124; 86 51; 87 71; 88 29; 89 24; 
 90 7; 91 23; 92 4; 93 7; 94 4; 
 95 3; 96 4; 97 14; 98 112; 99 66; 
 100 738; 101 106; 102 298; 103 75; 104 26; 
 105 51; 106 6; 107 10; 108 2; 109 1; 
 110 5; 111 6; 112 15; 113 18; 114 133; 
 115 60; 116 41; 117 38; 118 48; 119 32; 
 120 6; 121 5; 122 1; 123 1; 124 5; 
 125 2; 126 18; 127 8; 128 101; 129 866; 
 130 159; 131 93; 132 20; 133 115; 134 19; 
 135 15; 136 2; 137 1; 138 1; 139 1; 
 140 9; 141 8; 142 298; 143 44; 144 65; 
 145 18; 146 7; 150 9; 151 5; 152 1; 
 153 1; 154 3; 155 4; 156 170; 157 1000; 
 158 244; 159 88; 160 29; 161 30; 162 12; 
 163 22; 164 4; 165 2; 166 0; 168 3; 
 169 2; 170 126; 171 18; 172 34; 173 8; 
 174 22; 175 16; 176 70; 177 15; 178 7; 
 179 2; 180 1; 181 0; 182 1; 183 1; 
 184 4; 185 2; 186 34; 187 6; 188 68; 
 189 22; 190 11; 191 23; 192 5; 193 3; 
 194 1; 195 1; 196 1; 197 1; 198 2; 
 200 3; 201 3; 202 39; 203 16; 204 151; 
 205 26; 206 16; 207 3; 208 1; 209 1; 
 210 1; 211 0; 212 1; 213 0; 214 2; 
 215 1; 216 13; 217 3; 218 40; 219 10; 
 220 5; 221 2; 222 1; 223 2; 224 1; 
 225 1; 226 0; 227 0; 228 0; 229 1; 
 230 73; 231 22; 232 17; 233 4; 234 2; 
 235 1; 236 0; 237 0; 239 0; 242 1; 
 243 0; 244 2; 245 1; 246 4; 247 509; 
 248 110; 249 49; 250 57; 251 16; 252 9; 
 253 2; 254 1; 255 0; 256 0; 258 2; 
 259 2; 260 302; 261 68; 262 30; 263 5; 
 264 1; 265 1; 266 1; 267 0; 268 0; 
 269 0; 272 0; 273 0; 274 5; 275 1; 
 276 1; 277 1; 278 68; 279 21; 280 12; 
 281 3; 282 1; 283 0; 290 0; 291 1; 
 292 0; 293 0; 294 0; 295 0; 296 0; 
 297 0; 298 0; 299 0; 300 0; 304 0; 
 305 1; 306 112; 307 28; 308 17; 309 3; 
 310 1; 311 0; 320 0; 321 16; 322 4; 
 323 2; 324 0; 325 0; 349 0; 365 0; 
 383 0; 

Name: M000976_A169010-101-xxx_NA_618964,25_TRUE_MDN35_FAME_Methionine, N-formyl- (1TMS)
Synon: MST N: Methionine, N-formyl- (1TMS)
Synon: RI: 618964,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A169010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A169010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000976_NA_correct
Synon: METB N: (2S)-2-(formylamino)-4-(methylthio)butanoic acid
Synon: METB N: (2S)-2-formamido-4-(methylsulfanyl)butanoic acid
Synon: METB N: Formyl-methionine
Synon: METB N: Methionine, N-formyl-
Synon: METB N: N-formyl-L-methionine
Synon: METB N: N-formylmethionine
Synon: METB KEGG: C03145
Synon: METB InChI: InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
Synon: METB InChIKey: PYUSHNKNPOHWEZ-YFKPBYRVSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/81ddb7f0-2862-481e-98af-92068ad712dc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H19NO3SSi
MW: 249,404
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 915
Num Peaks: 120
 70 69; 71 35; 72 44; 76 83; 77 101; 
 78 7; 79 14; 80 4; 81 1; 82 5; 
 83 27; 84 198; 85 1000; 86 83; 87 59; 
 88 42; 89 18; 90 4; 91 160; 92 13; 
 93 10; 94 1; 95 2; 96 1; 97 5; 
 98 261; 99 37; 100 47; 101 13; 102 241; 
 103 72; 104 122; 105 32; 106 7; 107 5; 
 110 0; 111 56; 112 25; 113 6; 114 25; 
 115 22; 116 45; 117 22; 118 7; 119 7; 
 120 2; 121 1; 123 0; 126 2; 127 2; 
 128 36; 129 58; 130 88; 131 51; 132 44; 
 133 6; 134 2; 135 2; 136 0; 137 0; 
 140 3; 141 1; 142 13; 143 5; 144 102; 
 145 19; 146 17; 151 0; 153 1; 155 1; 
 156 3; 157 51; 158 79; 159 99; 160 46; 
 161 13; 162 3; 167 0; 170 2; 171 0; 
 172 8; 173 4; 174 6; 175 466; 176 57; 
 177 21; 178 7; 179 1; 181 0; 186 63; 
 187 8; 188 57; 189 31; 190 8; 191 3; 
 192 1; 201 2; 202 4; 205 0; 206 11; 
 207 5; 208 2; 216 0; 217 0; 218 0; 
 220 1; 234 20; 235 2; 236 1; 249 24; 
 250 4; 251 2; 329 0; 356 0; 398 0; 
 400 0; 443 0; 510 0; 512 0; 551 0; 

Name: M000977_A169011-101-xxx_NA_560470,81_TRUE_MDN35_FAME_Aspartic acid, N-formyl- (3TMS)
Synon: MST N: Aspartic acid, N-formyl- (3TMS)
Synon: RI: 560470,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A169011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A169011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000977_NA_correct
Synon: METB N: (2S)-2-(formylamino)butanedioic acid
Synon: METB N: Aspartic acid, N-formyl-
Synon: METB N: N-Formyl-L-aspartate
Synon: METB N: N-formyl-L-aspartic acid
Synon: METB KEGG: C01044
Synon: METB InChI: InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1
Synon: METB InChIKey: MQUUQXIFCBBFDP-VKHMYHEASA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c164ab29-05e6-47db-95e6-e570cd590ab1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H31NO5Si3
MW: 377,656
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 916
Num Peaks: 325
 70 87; 71 47; 72 201; 76 115; 77 101; 
 78 5; 80 6; 81 4; 82 20; 83 30; 
 84 87; 85 55; 86 46; 87 33; 88 15; 
 89 31; 90 4; 91 5; 92 2; 93 12; 
 94 2; 95 5; 96 13; 97 7; 98 148; 
 99 58; 100 1000; 101 182; 102 266; 103 72; 
 104 17; 105 18; 106 2; 107 2; 108 1; 
 109 1; 110 5; 111 5; 112 13; 113 39; 
 114 28; 115 67; 116 47; 117 161; 118 26; 
 119 41; 120 6; 121 4; 122 1; 123 1; 
 124 2; 125 2; 126 37; 127 11; 128 99; 
 129 188; 130 129; 131 129; 132 33; 133 414; 
 134 62; 135 49; 136 6; 137 3; 138 1; 
 139 1; 140 5; 141 33; 142 219; 143 59; 
 144 268; 145 71; 146 22; 150 41; 151 21; 
 152 3; 153 2; 154 6; 155 11; 156 18; 
 157 16; 158 26; 159 16; 160 12; 161 11; 
 162 4; 163 187; 164 34; 165 16; 166 3; 
 167 1; 168 3; 169 35; 170 299; 171 74; 
 172 202; 173 47; 174 66; 175 89; 176 36; 
 177 56; 178 10; 179 5; 180 1; 181 1; 
 182 1; 183 1; 184 2; 185 3; 186 7; 
 187 5; 188 35; 189 36; 190 27; 191 37; 
 192 10; 193 5; 194 1; 195 1; 196 1; 
 197 5; 198 6; 199 4; 200 19; 201 8; 
 202 17; 203 12; 204 14; 205 8; 206 8; 
 207 8; 208 3; 209 2; 210 1; 211 1; 
 212 1; 213 1; 214 6; 215 6; 216 195; 
 217 75; 218 97; 219 25; 220 10; 221 140; 
 222 34; 223 19; 224 4; 225 2; 226 1; 
 227 1; 228 2; 229 3; 230 98; 231 32; 
 232 229; 233 62; 234 25; 235 6; 236 2; 
 237 2; 238 1; 239 1; 240 1; 241 1; 
 242 2; 243 4; 244 119; 245 298; 246 115; 
 247 41; 248 10; 249 3; 250 2; 251 1; 
 252 1; 253 1; 254 1; 255 0; 256 0; 
 257 0; 258 8; 259 123; 260 781; 261 183; 
 262 145; 263 28; 264 11; 265 4; 266 1; 
 267 1; 268 0; 269 0; 270 0; 271 1; 
 272 24; 273 5; 274 9; 275 2; 276 1; 
 277 1; 278 1; 279 1; 280 1; 281 1; 
 282 0; 283 0; 286 0; 287 34; 288 9; 
 289 4; 290 21; 291 7; 292 10; 293 3; 
 294 2; 295 1; 296 1; 297 0; 299 1; 
 300 0; 302 0; 303 0; 304 0; 305 1; 
 306 48; 307 18; 308 10; 309 4; 310 2; 
 311 1; 312 1; 313 1; 314 1; 315 0; 
 316 1; 317 6; 318 3; 319 11; 320 5; 
 321 3; 322 1; 323 1; 324 1; 325 1; 
 326 1; 327 1; 328 1; 329 1; 330 1; 
 331 0; 332 1; 333 2; 334 29; 335 18; 
 336 9; 337 3; 338 1; 339 1; 340 0; 
 341 0; 342 0; 343 0; 344 1; 345 1; 
 346 1; 347 1; 348 1; 349 3; 350 1; 
 351 1; 352 1; 353 1; 354 1; 355 1; 
 356 0; 357 0; 358 0; 360 0; 361 4; 
 362 167; 363 56; 364 27; 365 6; 366 1; 
 367 0; 376 1; 377 27; 378 9; 379 4; 
 380 1; 381 0; 382 0; 384 0; 385 0; 
 386 0; 388 0; 401 0; 402 0; 403 0; 
 404 0; 405 0; 418 0; 419 0; 420 0; 
 421 0; 422 0; 437 0; 438 0; 455 0; 
 456 0; 457 0; 474 0; 478 0; 520 0; 
 522 0; 539 0; 559 0; 561 0; 564 0; 
 568 0; 569 0; 581 0; 584 0; 585 0; 

Name: M000000_A169012-101-xxx_NA_560310,06_PRED_MDN35_FAME_NA_220_205_187_162_147_121_105_91_79
Synon: MST N: NA_220_205_187_162_147_121_105_91_79
Synon: RI: 560310,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A169012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A169012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7a1991a2-c151-4227-b326-c58d5302a1a7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 917
Num Peaks: 334
 70 27; 71 0; 72 1; 76 5; 77 327; 
 78 74; 79 581; 80 83; 81 501; 82 144; 
 83 471; 84 52; 85 29; 86 1; 87 2; 
 88 1; 89 11; 90 4; 91 490; 92 123; 
 93 492; 94 170; 95 428; 96 73; 97 34; 
 98 9; 99 11; 100 0; 102 6; 103 35; 
 104 15; 105 414; 106 222; 107 354; 108 116; 
 109 140; 110 18; 111 39; 112 4; 113 5; 
 114 3; 115 39; 116 18; 117 89; 118 13; 
 119 199; 120 204; 121 260; 122 39; 123 45; 
 124 36; 125 7; 126 5; 127 8; 128 11; 
 129 12; 130 10; 131 51; 132 36; 133 160; 
 134 56; 135 77; 136 33; 137 4; 138 10; 
 139 4; 140 1; 141 2; 142 8; 143 2; 
 144 9; 145 23; 146 13; 150 28; 151 55; 
 152 6; 153 1; 154 3; 155 5; 156 36; 
 157 17; 159 7; 161 6; 162 1000; 163 191; 
 164 31; 165 9; 167 12; 168 4; 169 0; 
 171 3; 172 2; 173 4; 174 5; 175 14; 
 176 5; 177 137; 178 19; 181 0; 182 0; 
 183 1; 184 2; 185 2; 186 2; 187 13; 
 188 3; 189 1; 190 1; 191 8; 192 2; 
 193 3; 195 1; 196 0; 199 1; 200 2; 
 202 5; 204 0; 205 6; 206 18; 207 2; 
 208 1; 209 3; 211 0; 214 1; 215 0; 
 216 0; 218 0; 220 3; 221 1; 222 0; 
 224 30; 225 5; 226 0; 229 0; 230 0; 
 232 0; 233 1; 235 0; 236 1; 238 0; 
 239 0; 240 0; 241 0; 243 0; 245 2; 
 246 0; 247 1; 249 0; 250 1; 252 0; 
 253 1; 256 0; 257 0; 258 0; 259 0; 
 261 1; 264 0; 266 0; 268 0; 271 1; 
 274 1; 276 0; 277 0; 280 0; 282 0; 
 283 1; 285 1; 287 1; 292 0; 293 0; 
 296 0; 297 1; 298 0; 301 0; 302 0; 
 305 0; 309 1; 310 0; 311 0; 313 0; 
 318 1; 320 0; 321 0; 322 0; 323 0; 
 324 0; 325 0; 327 0; 328 0; 329 0; 
 330 0; 331 0; 334 0; 335 0; 339 1; 
 341 0; 343 1; 344 0; 345 0; 348 1; 
 350 0; 351 0; 356 0; 358 0; 362 0; 
 363 1; 364 1; 365 0; 367 0; 368 0; 
 372 0; 373 0; 375 0; 377 0; 378 0; 
 380 0; 381 0; 386 1; 389 0; 393 1; 
 396 1; 397 0; 398 0; 399 1; 404 0; 
 407 0; 408 0; 410 1; 412 0; 413 0; 
 420 0; 425 0; 426 0; 427 1; 428 0; 
 429 0; 430 1; 433 0; 436 1; 438 0; 
 439 0; 440 0; 441 0; 442 1; 443 0; 
 444 1; 445 1; 447 0; 448 0; 449 0; 
 450 1; 452 1; 455 1; 456 1; 457 0; 
 460 0; 463 0; 465 1; 467 0; 468 1; 
 471 0; 472 1; 474 0; 476 2; 477 0; 
 478 0; 480 0; 481 0; 484 1; 485 0; 
 487 1; 488 0; 494 0; 495 1; 498 1; 
 499 1; 501 1; 502 1; 503 1; 504 0; 
 505 1; 507 0; 508 0; 510 0; 511 1; 
 513 1; 514 1; 515 1; 516 0; 517 1; 
 518 0; 520 0; 522 1; 525 1; 526 0; 
 527 0; 532 1; 533 0; 535 1; 536 0; 
 537 1; 538 1; 540 0; 541 0; 542 0; 
 543 1; 547 0; 549 1; 553 1; 555 0; 
 557 1; 558 0; 562 0; 566 1; 567 1; 
 570 0; 571 0; 573 1; 574 0; 575 1; 
 576 0; 579 0; 580 0; 582 1; 583 0; 
 585 0; 587 2; 590 0; 591 0; 592 0; 
 593 1; 594 0; 596 0; 597 0; 

Name: M000000_A169013-101-xxx_NA_559900,56_PRED_MDN35_FAME_NA_218_203_162_147_119_105_91_79
Synon: MST N: NA_218_203_162_147_119_105_91_79
Synon: RI: 559900,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A169013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A169013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/64370f77-6bda-4dd8-a2ba-080ee5946bf7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 918
Num Peaks: 330
 70 37; 76 16; 77 602; 78 148; 79 880; 
 80 120; 81 43; 83 33; 84 80; 86 44; 
 87 1; 88 6; 89 14; 90 7; 91 773; 
 92 216; 93 484; 94 109; 97 6; 98 20; 
 99 24; 101 22; 102 47; 103 93; 104 70; 
 105 591; 106 68; 107 115; 108 85; 110 15; 
 111 27; 112 23; 115 171; 116 47; 117 237; 
 118 58; 119 1000; 120 159; 121 505; 122 109; 
 124 4; 125 12; 127 30; 128 126; 129 212; 
 130 54; 131 242; 132 256; 133 170; 134 315; 
 140 10; 141 39; 142 47; 143 280; 144 60; 
 145 322; 146 58; 150 24; 151 4; 152 9; 
 153 4; 154 12; 155 17; 156 9; 157 140; 
 158 132; 159 130; 160 143; 161 221; 163 76; 
 166 7; 168 9; 169 14; 170 8; 171 34; 
 172 25; 173 16; 174 2; 175 52; 176 186; 
 177 142; 178 18; 179 7; 180 12; 185 145; 
 186 26; 187 129; 188 16; 189 57; 190 44; 
 191 13; 192 8; 193 49; 194 23; 195 9; 
 197 13; 199 12; 200 95; 201 36; 202 6; 
 203 237; 206 3; 207 11; 208 7; 210 5; 
 212 23; 216 0; 217 20; 218 331; 219 49; 
 223 4; 224 4; 225 5; 226 2; 227 4; 
 230 4; 231 4; 232 1; 235 0; 237 1; 
 239 0; 240 2; 242 7; 244 5; 246 1; 
 248 2; 251 0; 252 3; 254 5; 255 2; 
 259 1; 260 4; 262 1; 263 4; 265 4; 
 266 4; 267 6; 269 5; 270 0; 271 2; 
 272 1; 274 2; 275 3; 276 3; 278 4; 
 279 4; 281 0; 282 1; 284 0; 288 2; 
 289 6; 290 4; 293 1; 294 2; 296 1; 
 298 3; 299 5; 300 4; 301 5; 302 1; 
 303 5; 304 1; 306 1; 307 7; 308 4; 
 309 1; 310 6; 311 5; 312 1; 313 9; 
 314 4; 315 5; 316 2; 317 2; 319 13; 
 320 2; 322 0; 324 0; 325 1; 327 2; 
 329 2; 330 2; 332 0; 337 7; 339 3; 
 340 6; 341 0; 342 1; 347 2; 348 1; 
 352 7; 353 2; 355 1; 356 1; 357 4; 
 358 1; 359 0; 360 1; 361 6; 366 3; 
 367 0; 368 1; 369 2; 370 2; 371 2; 
 373 3; 374 5; 377 3; 379 6; 381 1; 
 383 4; 384 2; 387 6; 388 1; 390 1; 
 391 5; 394 6; 395 12; 396 0; 398 1; 
 400 3; 403 4; 405 2; 406 5; 408 2; 
 409 2; 410 1; 411 2; 412 4; 414 3; 
 415 2; 416 5; 417 3; 418 1; 419 2; 
 420 2; 421 1; 422 1; 423 6; 428 2; 
 429 0; 430 2; 431 0; 432 0; 434 1; 
 436 5; 438 2; 443 6; 446 2; 448 2; 
 451 2; 454 1; 457 5; 458 2; 459 3; 
 460 3; 461 2; 462 2; 464 3; 466 6; 
 467 1; 471 1; 473 0; 475 3; 477 7; 
 479 1; 482 5; 483 2; 485 2; 486 5; 
 488 1; 489 4; 491 1; 492 1; 493 6; 
 494 1; 497 8; 498 2; 500 2; 506 1; 
 507 5; 508 1; 510 2; 511 2; 512 0; 
 515 1; 516 2; 519 2; 520 0; 524 2; 
 526 1; 528 1; 529 5; 530 1; 531 1; 
 532 3; 534 2; 535 1; 539 3; 541 2; 
 544 1; 545 7; 550 6; 551 3; 552 2; 
 553 1; 554 6; 556 1; 559 5; 560 6; 
 562 2; 563 2; 564 1; 569 3; 570 1; 
 571 1; 573 3; 574 1; 575 2; 577 2; 
 578 4; 579 2; 581 1; 583 1; 584 1; 
 588 8; 589 6; 591 1; 594 2; 600 3; 

Name: M001214_A169014-101-xxx_NA_561614,56_PRED_MDN35_FAME_3-Hydroxytridecan-4-one (1MEOX) (1TMS)
Synon: MST N: 3-Hydroxytridecan-4-one (1MEOX) (1TMS)
Synon: RI: 561614,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A169014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A169014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001214_3S_preferred
Synon: METB N: 3-Hydroxytridecan-4-one
Synon: METB KEGG: C16640
Synon: METB InChI: InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12,14H,3-11H2,1-2H3/t12-/m0/s1
Synon: METB InChIKey: OWRHIIOUJRCXDH-LBPRGKRZSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d815a0c3-7004-48d4-8bea-a9fc78466788.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H37NO2Si
MW: 315,567
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 919
Num Peaks: 363
 70 84; 71 102; 72 92; 76 43; 77 36; 
 78 4; 79 51; 80 63; 81 199; 82 175; 
 83 169; 84 76; 85 108; 86 30; 87 70; 
 88 15; 89 551; 90 49; 91 49; 92 7; 
 93 31; 94 36; 95 168; 96 99; 97 61; 
 98 55; 99 72; 100 47; 101 165; 102 37; 
 103 58; 104 7; 105 316; 106 34; 107 27; 
 108 28; 109 18; 110 48; 111 23; 112 58; 
 113 282; 114 50; 115 147; 116 34; 117 37; 
 118 27; 119 6; 120 4; 121 3; 122 17; 
 123 7; 124 22; 125 7; 126 44; 127 11; 
 128 45; 129 68; 130 40; 131 1000; 132 122; 
 133 84; 134 9; 135 5; 136 7; 137 4; 
 138 8; 139 2; 140 26; 141 13; 142 33; 
 143 16; 144 22; 145 9; 146 10; 150 3; 
 151 1; 152 11; 153 3; 154 64; 155 17; 
 156 37; 157 15; 158 20; 159 11; 160 2; 
 161 1; 162 0; 164 6; 165 1; 166 6; 
 167 3; 168 14; 169 8; 170 15; 171 5; 
 172 17; 173 5; 174 4; 175 91; 176 14; 
 177 5; 178 3; 179 3; 180 2; 181 1; 
 182 9; 183 4; 184 262; 185 35; 186 7; 
 187 2; 188 45; 189 9; 190 3; 191 1; 
 192 1; 193 0; 194 18; 195 3; 196 11; 
 197 3; 198 8; 199 7; 200 27; 201 5; 
 202 2; 203 21; 204 3; 205 1; 207 0; 
 208 0; 209 0; 210 12; 211 2; 212 15; 
 213 5; 214 6; 215 2; 216 1; 217 0; 
 218 0; 219 0; 220 0; 221 0; 222 0; 
 223 1; 224 3; 225 5; 226 67; 227 17; 
 228 37; 229 9; 230 3; 231 0; 232 0; 
 233 0; 234 0; 235 0; 236 0; 237 0; 
 238 0; 239 0; 240 3; 241 2; 242 4; 
 243 1; 244 1; 245 0; 246 0; 247 0; 
 248 0; 249 0; 250 0; 251 0; 252 0; 
 253 0; 254 5; 255 2; 256 38; 257 15; 
 258 23; 259 5; 260 1; 261 0; 262 0; 
 263 0; 264 0; 265 0; 266 0; 267 0; 
 268 8; 269 4; 270 2; 271 1; 272 0; 
 273 0; 274 0; 275 0; 276 0; 277 0; 
 278 0; 279 0; 280 0; 281 0; 282 1; 
 283 0; 284 131; 285 32; 286 265; 287 83; 
 288 23; 289 5; 290 1; 291 0; 292 0; 
 293 0; 298 0; 299 0; 300 88; 301 20; 
 302 6; 303 1; 304 0; 305 0; 306 0; 
 307 0; 308 0; 314 0; 315 0; 316 0; 
 317 0; 318 0; 319 0; 320 0; 321 0; 
 322 0; 323 0; 332 0; 333 0; 334 0; 
 335 0; 336 0; 337 0; 340 0; 341 0; 
 347 0; 348 0; 349 0; 351 0; 358 0; 
 361 0; 364 0; 365 0; 366 0; 368 0; 
 369 0; 371 0; 381 0; 382 0; 383 0; 
 384 0; 385 0; 396 0; 397 0; 398 0; 
 399 0; 400 0; 402 0; 403 0; 408 0; 
 411 0; 412 0; 413 0; 415 0; 416 0; 
 417 0; 419 0; 420 0; 421 0; 424 0; 
 430 0; 433 0; 434 0; 435 0; 436 0; 
 438 0; 444 0; 445 0; 446 0; 448 0; 
 449 0; 450 0; 451 0; 454 0; 455 0; 
 458 0; 459 0; 460 0; 463 0; 464 0; 
 465 0; 466 0; 469 0; 471 0; 473 0; 
 474 0; 476 0; 479 0; 480 0; 482 0; 
 489 0; 496 0; 498 0; 499 0; 501 0; 
 502 0; 504 0; 505 0; 506 0; 507 0; 
 508 0; 509 0; 510 0; 512 0; 513 0; 
 517 0; 518 0; 520 0; 521 0; 523 0; 
 524 0; 526 0; 527 0; 528 0; 530 0; 
 531 0; 534 0; 538 0; 542 0; 543 0; 
 547 0; 548 0; 550 0; 551 0; 554 0; 
 556 0; 557 0; 561 0; 564 0; 565 0; 
 569 0; 570 0; 571 0; 573 0; 583 0; 
 584 0; 585 0; 591 0; 595 0; 596 0; 
 597 0; 598 0; 599 0; 

Name: M000000_A170001-101-xxx_NA_558203,88_PRED_MDN35_FAME_NA170001 (classified unknown)
Synon: MST N: NA170001 (classified unknown)
Synon: RI: 558203,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A170001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A170001-101-xxx_
Synon: MST SEL MASS: 307|319|217|243|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bd653469-55dc-4409-8ae5-a49fd4373018.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 923
Num Peaks: 55
 71 53; 85 34; 87 41; 89 90; 92 15; 
 99 21; 101 143; 103 1000; 104 92; 105 50; 
 113 28; 115 34; 117 222; 118 24; 119 38; 
 129 608; 130 102; 131 121; 133 262; 134 41; 
 135 28; 143 65; 157 160; 175 24; 177 20; 
 189 139; 190 36; 191 85; 204 66; 205 218; 
 206 49; 207 55; 215 23; 217 775; 218 157; 
 219 79; 220 67; 221 106; 229 66; 230 25; 
 231 50; 243 69; 277 56; 278 22; 291 23; 
 305 34; 306 100; 307 462; 308 134; 309 52; 
 310 16; 317 32; 319 402; 320 118; 321 57; 

Name: M000000_A170002-101-xxx_NA_559351_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 559351
Synon: RI MDN35 FAME: PRED
Synon: MST: A170002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A170002-101-xxx_
Synon: MST SEL MASS: 288|259|155|129|306
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9b5747b9-cdc0-4f7f-8f2e-bf7f397b1017.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 924
Num Peaks: 95
 70 9; 71 43; 72 47; 76 15; 77 30; 
 81 19; 82 9; 84 8; 85 30; 87 9; 
 88 9; 89 46; 90 5; 91 8; 92 5; 
 95 8; 97 5; 98 7; 99 28; 100 12; 
 101 135; 102 8; 103 198; 104 15; 105 13; 
 109 5; 111 7; 113 22; 114 5; 115 35; 
 116 34; 117 53; 118 5; 119 11; 127 24; 
 128 24; 129 1000; 130 86; 131 80; 132 13; 
 133 88; 134 11; 135 8; 141 30; 142 20; 
 143 15; 144 7; 145 59; 146 5; 150 5; 
 151 9; 152 22; 153 26; 154 13; 155 121; 
 156 23; 157 23; 165 12; 169 9; 170 16; 
 171 13; 173 5; 175 9; 177 5; 183 27; 
 185 5; 189 16; 190 26; 191 27; 192 5; 
 197 50; 198 15; 212 27; 213 5; 215 5; 
 217 57; 218 18; 219 7; 233 8; 234 7; 
 243 22; 244 11; 245 15; 259 19; 260 8; 
 272 5; 273 20; 275 22; 288 73; 289 19; 
 290 5; 305 7; 306 63; 307 16; 308 8; 

Name: M000000_A170003-101-xxx_NA_557381,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 557381,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A170003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A170003-101-xxx_
Synon: MST SEL MASS: 203|217|129|320|101
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/efe8fec9-865b-425d-a8e2-489b2b081b3d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 925
Num Peaks: 70
 70 140; 72 163; 76 81; 77 35; 78 35; 
 79 87; 84 81; 85 23; 86 81; 87 41; 
 88 64; 89 262; 90 52; 95 157; 98 47; 
 99 93; 100 70; 101 453; 102 337; 103 151; 
 105 64; 106 35; 111 35; 113 23; 114 64; 
 115 41; 116 203; 117 256; 119 58; 120 35; 
 129 779; 130 314; 131 163; 132 52; 133 401; 
 134 41; 135 41; 143 81; 144 35; 145 47; 
 146 87; 150 35; 153 23; 157 81; 159 29; 
 169 35; 171 35; 173 41; 175 35; 185 52; 
 189 192; 190 47; 191 87; 197 23; 203 1000; 
 204 378; 205 87; 215 81; 217 756; 218 110; 
 219 52; 220 297; 259 41; 271 47; 277 29; 
 300 23; 320 64; 321 23; 349 47; 361 23; 

Name: M000000_A170004-101-xxx_NA_557380,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 557380,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A170004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A170004-101-xxx_
Synon: MST SEL MASS: 260|362|215|231|98
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6c590d69-da32-4ad3-8e63-e3366b25e61b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 926
Num Peaks: 70
 70 83; 71 15; 72 55; 76 19; 77 10; 
 78 39; 79 6; 82 7; 86 10; 87 9; 
 88 9; 89 194; 90 18; 91 14; 96 3; 
 97 38; 98 320; 99 22; 102 4; 103 7; 
 107 3; 111 9; 112 9; 113 19; 114 39; 
 116 12; 119 4; 125 34; 126 7; 127 21; 
 128 23; 133 13; 140 4; 142 151; 143 22; 
 144 11; 146 3; 155 50; 156 10; 158 14; 
 160 3; 170 40; 171 249; 173 16; 185 4; 
 187 99; 188 17; 215 144; 216 26; 217 11; 
 231 145; 232 30; 244 12; 246 3; 257 8; 
 258 3; 259 7; 260 1000; 261 211; 262 90; 
 263 13; 272 3; 288 83; 289 18; 290 9; 
 334 7; 362 80; 364 5; 369 3; 377 4; 

Name: M000000_A170005-101-xxx_NA_555228,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 555228,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A170005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A170005-101-xxx_
Synon: MST SEL MASS: 279|294|237|251|110
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ab5c9dcb-5b80-45ef-a31d-1269c293bb28.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 927
Num Peaks: 62
 72 54; 76 74; 77 119; 78 37; 79 73; 
 81 94; 82 61; 83 119; 91 133; 92 40; 
 95 87; 96 43; 97 65; 102 31; 107 45; 
 110 224; 111 62; 116 136; 117 140; 118 194; 
 119 101; 127 29; 129 166; 131 147; 132 112; 
 133 119; 135 46; 141 100; 142 64; 145 74; 
 150 58; 151 46; 161 133; 163 124; 164 48; 
 165 35; 167 44; 173 25; 177 39; 178 34; 
 189 148; 191 99; 193 57; 195 41; 204 196; 
 205 153; 206 53; 209 26; 218 80; 219 62; 
 221 35; 222 41; 223 152; 237 124; 251 62; 
 279 1000; 280 245; 281 61; 294 792; 295 205; 
 296 52; 335 46; 

Name: M000000_A170006-101-xxx_NA_554345,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 554345,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A170006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A170006-101-xxx_
Synon: MST SEL MASS: 183|198|141|99|125
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b2bef2e7-d419-42ad-90ca-c14a6de9471e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 928
Num Peaks: 119
 70 42; 71 176; 72 42; 85 129; 92 30; 
 98 67; 99 1000; 100 140; 101 43; 102 17; 
 109 24; 112 15; 116 136; 122 21; 125 139; 
 126 34; 141 665; 142 79; 146 25; 160 17; 
 167 39; 171 21; 175 20; 177 16; 179 23; 
 183 860; 184 121; 185 53; 196 22; 198 336; 
 199 57; 203 20; 234 16; 235 10; 238 10; 
 250 25; 251 16; 272 18; 274 14; 277 16; 
 284 21; 288 18; 289 21; 290 11; 296 16; 
 297 16; 298 24; 300 16; 301 19; 306 16; 
 309 14; 312 17; 328 18; 329 17; 333 21; 
 336 14; 337 21; 338 16; 349 11; 356 19; 
 364 19; 380 12; 381 11; 382 22; 384 17; 
 389 18; 390 17; 391 19; 401 22; 402 18; 
 403 14; 404 15; 405 13; 409 10; 411 15; 
 413 23; 414 18; 417 17; 427 21; 430 29; 
 434 14; 435 19; 436 19; 442 19; 443 16; 
 449 22; 453 24; 458 19; 460 15; 465 19; 
 466 20; 473 16; 474 22; 477 17; 478 22; 
 479 20; 484 24; 485 18; 488 27; 489 20; 
 494 24; 499 31; 502 14; 504 22; 507 29; 
 509 24; 515 13; 518 19; 519 23; 527 24; 
 532 14; 542 9; 547 20; 551 11; 552 17; 
 555 21; 566 9; 575 18; 588 10; 

Name: M000014_A170007-101-xxx_NA_564892,88_PRED_MDN35_FAME_Lysine (3TMS) (Derivate not found)
Synon: MST N: Lysine (3TMS) (Derivate not found)
Synon: RI: 564892,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A170007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A170007-101-xxx_
Synon: MST SEL MASS: 156|84|258|362|230
Synon: METB: M000014_D-_rare
Synon: METB N: (2R)-2,6-diaminohexanoic acid
Synon: METB N: (2S)-2,6-diaminohexanoic acid
Synon: METB N: (R)-2,6-Diaminocaproic acid
Synon: METB N: (S)-2,6-Diaminocaproic acid
Synon: METB N: (S)-2,6-diaminohexanoic acid
Synon: METB N: (S)-alpha,epsilon-diaminocaproic acid
Synon: METB N: (S)-lysine
Synon: METB N: 2,6-Diaminohexanoate
Synon: METB N: 2,6-diaminohexanoic acid
Synon: METB N: alpha,epsilon-diaminocaproic acid
Synon: METB N: D-2,6-Diaminohexanoic acid
Synon: METB N: D-Lysin
Synon: METB N: D-lysine
Synon: METB N: D-Lysine free base
Synon: METB N: Hexanoic acid, 2,6-diamino-
Synon: METB N: K
Synon: METB N: L-Lysin
Synon: METB N: L-lysine
Synon: METB N: L-Lysine
Synon: METB N: Lys
Synon: METB N: Lysin
Synon: METB N: lysine
Synon: METB N: Lysine
Synon: METB N: Lysine acid
Synon: METB N: Lysine acid|2,6-diaminohexanoic acid
Synon: METB CAS: 923-27-3
Synon: METB KEGG: C00047
Synon: METB MAPMAN: lysine
Synon: METB InChI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1
Synon: METB InChIKey: KDXKERNSBIXSRK-RXMQYKEDSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000014_DL-_correct
Synon: METB N: (2R)-2,6-diaminohexanoic acid
Synon: METB N: (2S)-2,6-diaminohexanoic acid
Synon: METB N: (R)-2,6-Diaminocaproic acid
Synon: METB N: (S)-2,6-Diaminocaproic acid
Synon: METB N: (S)-2,6-diaminohexanoic acid
Synon: METB N: (S)-alpha,epsilon-diaminocaproic acid
Synon: METB N: (S)-lysine
Synon: METB N: 2,6-Diaminohexanoate
Synon: METB N: 2,6-diaminohexanoic acid
Synon: METB N: alpha,epsilon-diaminocaproic acid
Synon: METB N: D-2,6-Diaminohexanoic acid
Synon: METB N: D-Lysin
Synon: METB N: D-lysine
Synon: METB N: D-Lysine free base
Synon: METB N: Hexanoic acid, 2,6-diamino-
Synon: METB N: K
Synon: METB N: L-Lysin
Synon: METB N: L-lysine
Synon: METB N: L-Lysine
Synon: METB N: Lys
Synon: METB N: Lysin
Synon: METB N: lysine
Synon: METB N: Lysine
Synon: METB N: Lysine acid
Synon: METB N: Lysine acid|2,6-diaminohexanoic acid
Synon: METB CAS: 70-54-2
Synon: METB KEGG: C00047
Synon: METB MAPMAN: lysine
Synon: METB InChI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)
Synon: METB InChIKey: KDXKERNSBIXSRK-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000014_L-_preferred
Synon: METB N: (2R)-2,6-diaminohexanoic acid
Synon: METB N: (2S)-2,6-diaminohexanoic acid
Synon: METB N: (R)-2,6-Diaminocaproic acid
Synon: METB N: (S)-2,6-Diaminocaproic acid
Synon: METB N: (S)-2,6-diaminohexanoic acid
Synon: METB N: (S)-alpha,epsilon-diaminocaproic acid
Synon: METB N: (S)-lysine
Synon: METB N: 2,6-Diaminohexanoate
Synon: METB N: 2,6-diaminohexanoic acid
Synon: METB N: alpha,epsilon-diaminocaproic acid
Synon: METB N: D-2,6-Diaminohexanoic acid
Synon: METB N: D-Lysin
Synon: METB N: D-lysine
Synon: METB N: D-Lysine free base
Synon: METB N: Hexanoic acid, 2,6-diamino-
Synon: METB N: K
Synon: METB N: L-Lysin
Synon: METB N: L-lysine
Synon: METB N: L-Lysine
Synon: METB N: Lys
Synon: METB N: Lysin
Synon: METB N: lysine
Synon: METB N: Lysine
Synon: METB N: Lysine acid
Synon: METB N: Lysine acid|2,6-diaminohexanoic acid
Synon: METB CAS: 56-87-1
Synon: METB KEGG: C00047
Synon: METB MAPMAN: lysine
Synon: METB InChI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
Synon: METB InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1819e817-0db9-4113-9bd5-5296ccfd950e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H38N2O2Si3
MW: 362,731
CAS#: 24595-69-5
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 929
Num Peaks: 84
 70 13; 71 8; 72 26; 76 9; 77 5; 
 80 3; 82 20; 83 6; 84 1000; 85 68; 
 86 23; 87 8; 88 26; 89 5; 90 4; 
 94 5; 97 3; 98 11; 99 5; 100 79; 
 101 13; 102 130; 103 23; 104 8; 111 2; 
 112 9; 113 4; 114 21; 115 31; 116 12; 
 117 11; 118 4; 119 3; 126 5; 127 2; 
 128 57; 129 11; 130 30; 131 18; 132 14; 
 133 22; 134 4; 135 2; 139 1; 140 8; 
 141 4; 142 15; 143 10; 144 16; 145 3; 
 146 11; 154 12; 155 7; 156 237; 157 37; 
 158 16; 160 2; 162 8; 163 2; 167 9; 
 168 10; 169 2; 171 2; 172 3; 174 4; 
 182 1; 183 6; 184 2; 191 4; 214 2; 
 215 3; 216 2; 217 2; 218 12; 219 4; 
 230 41; 231 8; 232 4; 257 8; 258 15; 
 259 3; 362 18; 363 7; 364 3; 

Name: M000538_A170009-101-xxx_NA_562756,31_PRED_MDN35_FAME_Heptadecane, n-
Synon: MST N: Heptadecane, n-
Synon: RI: 562756,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A170009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A170009-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|240
Synon: METB: M000538_n-_preferred
Synon: METB N: CH3-[CH2]15-CH3
Synon: METB N: heptadecane
Synon: METB N: Heptadecane
Synon: METB N: Heptadecane, n-
Synon: METB N: Heptadekan
Synon: METB N: n-heptadecane
Synon: METB CAS: 629-78-7
Synon: METB KEGG: C01816
Synon: METB InChI: InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
Synon: METB InChIKey: NDJKXXJCMXVBJW-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1150e4e0-b5f4-4027-a15c-41662eab64f6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H36
MW: 240,468
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 930
Num Peaks: 53
 70 172; 71 1000; 72 55; 77 2; 79 6; 
 80 2; 81 9; 82 35; 83 94; 84 89; 
 85 605; 86 38; 87 2; 94 2; 95 2; 
 96 18; 97 66; 98 63; 99 208; 100 15; 
 103 2; 110 9; 111 31; 112 48; 113 115; 
 114 9; 124 3; 125 12; 126 37; 127 66; 
 128 6; 138 3; 139 3; 140 28; 141 40; 
 142 5; 150 2; 152 2; 153 2; 154 18; 
 155 26; 156 3; 168 12; 169 20; 170 3; 
 182 9; 183 15; 184 2; 196 3; 197 6; 
 211 3; 240 22; 241 5; 

Name: M000000_A170011-101-xxx_NA_564731,75_PRED_MDN35_FAME_NA170011
Synon: MST N: NA170011
Synon: RI: 564731,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A170011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A170011-101-xxx_
Synon: MST SEL MASS: 255|345|360|211|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6933409a-4f52-4cf9-9e94-8ffd177c542e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 931
Num Peaks: 49
 70 20; 71 170; 72 39; 76 39; 77 131; 
 79 39; 81 137; 83 65; 85 39; 91 7; 
 93 65; 101 39; 103 549; 107 7; 113 33; 
 119 7; 124 7; 130 13; 131 392; 132 7; 
 133 366; 134 20; 135 26; 141 26; 143 20; 
 155 13; 169 7; 197 7; 199 7; 209 7; 
 211 150; 217 13; 229 13; 239 157; 241 52; 
 242 20; 255 1000; 256 242; 257 242; 266 7; 
 268 72; 270 20; 314 7; 345 549; 346 176; 
 347 39; 360 98; 423 7; 450 7; 

Name: M000972_A170012-101-xxx_NA_565398,88_PRED_MDN35_FAME_Methionine, N-acetyl- (1TMS)
Synon: MST N: Methionine, N-acetyl- (1TMS)
Synon: RI: 565398,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A170012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A170012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000972_NA_correct
Synon: METB N: Methionine, N-acetyl-
Synon: METB KEGG: C02712
Synon: METB InChI: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
Synon: METB InChIKey: XUYPXLNMDZIRQH-LURJTMIESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1b9fc3c4-c290-4660-9b3f-4ceb7b22e394.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H21NO3SSi
MW: 263,431
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 932
Num Peaks: 207
 70 20; 71 94; 72 34; 76 59; 77 74; 
 78 7; 79 10; 80 6; 81 4; 82 26; 
 83 19; 84 42; 85 34; 86 43; 87 74; 
 88 53; 89 15; 90 5; 91 34; 92 4; 
 93 8; 94 1; 95 3; 96 3; 97 13; 
 98 112; 99 1000; 100 84; 101 19; 102 42; 
 103 20; 104 287; 105 30; 106 14; 107 5; 
 108 1; 109 1; 110 1; 111 3; 112 225; 
 113 18; 114 26; 115 14; 116 190; 117 42; 
 118 19; 119 6; 120 2; 121 2; 122 0; 
 123 0; 124 1; 125 26; 126 23; 127 4; 
 128 13; 129 31; 130 138; 131 103; 132 19; 
 133 6; 134 1; 135 2; 136 0; 137 0; 
 138 1; 139 0; 140 3; 141 1; 142 27; 
 143 11; 144 29; 145 15; 146 94; 150 1; 
 151 0; 152 0; 153 0; 154 2; 155 2; 
 156 13; 157 4; 158 55; 159 9; 160 47; 
 161 8; 162 3; 163 1; 164 0; 165 1; 
 166 0; 167 0; 168 0; 169 0; 170 1; 
 171 11; 172 51; 173 42; 174 13; 175 4; 
 176 2; 177 1; 178 7; 179 1; 180 1; 
 181 0; 182 0; 183 0; 184 4; 185 1; 
 186 2; 187 2; 188 2; 189 374; 190 50; 
 191 18; 192 2; 193 0; 194 0; 195 0; 
 196 0; 197 0; 198 0; 199 0; 200 43; 
 201 6; 202 55; 203 8; 204 3; 205 1; 
 206 2; 207 18; 208 3; 209 2; 210 0; 
 214 0; 215 1; 216 5; 217 1; 218 1; 
 219 0; 220 12; 221 3; 222 1; 223 0; 
 224 0; 225 0; 226 0; 227 0; 228 0; 
 229 0; 230 0; 231 0; 232 0; 233 0; 
 234 0; 235 0; 236 0; 237 0; 239 0; 
 240 0; 241 0; 242 0; 244 0; 245 1; 
 246 0; 247 0; 248 28; 249 4; 250 2; 
 251 0; 255 0; 256 0; 261 0; 262 0; 
 263 21; 264 4; 265 2; 266 0; 270 0; 
 295 0; 303 0; 315 0; 324 0; 340 0; 
 376 0; 380 0; 397 0; 410 0; 424 0; 
 425 0; 432 0; 440 0; 441 0; 445 0; 
 446 0; 454 0; 456 0; 469 0; 474 0; 
 476 0; 478 0; 540 0; 559 0; 567 0; 
 585 0; 600 0; 

Name: M000978_A170013-101-xxx_NA_568112,12_PRED_MDN35_FAME_Benzaldehyde, 2,5-dihydroxy- (1MEOX) (2TMS) MP
Synon: MST N: Benzaldehyde, 2,5-dihydroxy- (1MEOX) (2TMS) MP
Synon: RI: 568112,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A170013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A170013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000978_NA_correct
Synon: METB N: 2,5-dihydroxybenzaldehyde
Synon: METB N: 2,5-Dihydroxybenzaldehyde
Synon: METB N: Benzaldehyde, 2,5-dihydroxy-
Synon: METB N: gentisaldehyde
Synon: METB N: Gentisate aldehyde
Synon: METB CAS: 1194-98-5
Synon: METB KEGG: C05585
Synon: METB InChI: InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
Synon: METB InChIKey: CLFRCXCBWIQVRN-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/da55ac71-142f-4767-be14-f7110e95d3c1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H25NO3Si2
MW: 311,525
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 933
Num Peaks: 225
 70 37; 72 58; 76 50; 77 104; 78 61; 
 79 76; 80 10; 81 10; 82 54; 83 155; 
 84 59; 85 23; 86 14; 87 5; 88 7; 
 89 784; 90 122; 91 114; 92 20; 93 60; 
 94 19; 95 45; 96 24; 98 3; 100 5; 
 101 7; 102 8; 103 67; 104 206; 105 144; 
 106 116; 107 60; 108 12; 109 58; 110 20; 
 111 40; 112 8; 114 1; 115 15; 116 10; 
 117 38; 118 49; 119 66; 120 25; 121 56; 
 122 17; 123 13; 124 2; 125 18; 126 2; 
 127 7; 128 1; 129 2; 130 1; 131 14; 
 132 15; 133 97; 134 74; 135 86; 136 27; 
 137 109; 138 13; 139 4; 140 2; 141 14; 
 142 1; 143 8; 144 1; 145 9; 146 8; 
 150 38; 151 50; 152 4; 153 5; 155 1; 
 157 0; 160 0; 161 22; 162 15; 163 73; 
 164 54; 165 132; 166 25; 167 17; 168 3; 
 169 3; 174 1; 175 8; 176 24; 177 19; 
 178 23; 179 39; 180 8; 181 14; 188 0; 
 190 5; 191 14; 192 1000; 193 194; 194 57; 
 195 24; 196 1; 197 2; 200 0; 202 1; 
 204 2; 205 7; 206 9; 207 60; 208 33; 
 209 18; 210 3; 217 1; 219 1; 220 2; 
 221 19; 222 6; 223 140; 224 34; 225 8; 
 232 0; 233 0; 234 6; 235 2; 236 7; 
 237 35; 238 23; 239 20; 240 7; 243 1; 
 247 1; 248 4; 249 26; 250 145; 251 43; 
 252 18; 253 1; 254 14; 255 1; 256 1; 
 263 1; 264 209; 265 520; 266 189; 267 69; 
 268 12; 269 1; 271 0; 273 1; 274 1; 
 278 1; 279 14; 280 6; 281 1; 283 2; 
 294 1; 295 3; 296 462; 297 157; 298 62; 
 299 10; 301 2; 305 2; 311 242; 312 76; 
 313 24; 314 4; 317 1; 318 0; 324 1; 
 333 2; 334 1; 337 0; 352 1; 360 1; 
 362 1; 371 0; 379 1; 389 0; 392 0; 
 393 1; 394 0; 396 1; 410 1; 414 0; 
 421 0; 422 1; 435 1; 437 2; 438 1; 
 443 0; 453 0; 463 1; 472 0; 474 1; 
 477 1; 481 1; 488 2; 489 1; 491 0; 
 492 1; 494 2; 505 1; 514 1; 515 0; 
 522 0; 532 1; 533 1; 542 0; 544 0; 
 547 0; 551 1; 553 1; 555 0; 558 0; 
 559 1; 563 1; 566 0; 567 0; 569 1; 
 575 0; 579 0; 587 0; 592 1; 597 0; 

Name: M000000_A170017-101-xxx_NA_565287,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 565287,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A170017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A170017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e57fef85-e58a-41ef-a3db-4f26ffebdc69.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 934
Num Peaks: 252
 70 47; 71 26; 72 80; 76 128; 77 152; 
 78 109; 79 20; 80 3; 81 5; 82 10; 
 83 44; 84 70; 85 28; 86 74; 87 42; 
 88 1000; 89 92; 90 118; 91 45; 92 11; 
 93 9; 94 5; 95 7; 96 60; 97 32; 
 98 23; 99 14; 100 660; 101 89; 102 52; 
 103 59; 104 15; 105 15; 106 21; 107 9; 
 108 3; 109 4; 110 4; 111 2; 112 8; 
 113 13; 114 31; 115 75; 116 93; 117 55; 
 118 45; 119 16; 120 29; 121 6; 122 2; 
 123 0; 124 2; 125 17; 126 170; 127 14; 
 128 21; 129 42; 130 97; 131 75; 132 143; 
 133 86; 134 25; 135 12; 136 3; 137 3; 
 138 1; 139 10; 140 6; 141 5; 142 7; 
 143 12; 144 33; 145 12; 146 82; 150 29; 
 151 10; 152 3; 153 3; 154 6; 155 42; 
 156 76; 157 24; 158 22; 159 18; 160 216; 
 161 95; 162 29; 163 26; 164 9; 165 3; 
 166 1; 167 2; 168 1; 169 1; 170 17; 
 171 4; 172 20; 173 45; 174 21; 175 13; 
 176 5; 177 1; 178 3; 179 0; 180 1; 
 181 1; 182 1; 183 15; 184 137; 185 16; 
 186 16; 187 4; 188 24; 189 6; 190 22; 
 191 5; 192 7; 193 2; 197 1; 198 8; 
 199 4; 200 3; 201 44; 202 11; 203 28; 
 204 8; 205 4; 206 6; 207 1; 208 0; 
 209 0; 210 0; 211 2; 212 1; 213 0; 
 214 1; 215 0; 216 25; 217 8; 218 903; 
 219 197; 220 82; 221 13; 222 19; 223 5; 
 224 2; 225 1; 226 0; 227 13; 228 4; 
 229 7; 230 4; 231 3; 232 7; 233 7; 
 234 32; 235 7; 236 5; 237 1; 238 0; 
 239 1; 241 0; 243 0; 244 26; 245 9; 
 246 3; 247 1; 248 1; 249 2; 250 12; 
 251 4; 252 2; 253 0; 254 1; 256 1; 
 257 3; 258 1; 259 0; 260 0; 262 6; 
 263 1; 264 4; 265 0; 266 0; 267 0; 
 270 0; 271 1; 272 3; 273 565; 274 112; 
 275 55; 276 10; 277 2; 278 3; 279 1; 
 280 0; 281 0; 285 1; 287 0; 288 0; 
 290 0; 291 0; 292 0; 293 0; 294 0; 
 303 0; 304 1; 305 1; 306 0; 308 0; 
 309 0; 317 1; 318 1; 319 3; 320 1; 
 321 1; 322 0; 323 0; 324 0; 329 0; 
 330 0; 333 0; 336 0; 346 1; 347 32; 
 348 9; 349 5; 350 1; 351 0; 367 0; 
 369 0; 375 0; 386 0; 389 0; 418 0; 
 419 0; 420 0; 438 0; 453 0; 458 0; 
 475 0; 489 0; 495 0; 499 0; 500 0; 
 512 0; 524 0; 525 0; 543 0; 572 0; 
 592 0; 593 0; 

Name: M000000_A170018-101-xxx_NA_567878,94_PRED_MDN35_FAME_NA170018
Synon: MST N: NA170018
Synon: RI: 567878,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A170018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A170018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/11eef79a-730e-4112-b6de-32641290ed61.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 935
Num Peaks: 182
 70 49; 71 100; 72 64; 76 47; 77 27; 
 78 2; 79 32; 80 36; 81 89; 82 60; 
 83 241; 84 55; 85 72; 86 19; 87 31; 
 88 24; 89 418; 90 38; 91 77; 92 5; 
 93 21; 94 21; 95 52; 96 31; 97 90; 
 98 21; 99 49; 100 13; 101 229; 102 30; 
 103 227; 104 17; 105 184; 106 17; 107 12; 
 108 32; 109 17; 110 23; 111 17; 112 27; 
 113 40; 114 65; 115 89; 116 19; 117 5; 
 118 17; 119 1; 120 1; 122 8; 124 9; 
 126 23; 127 10; 128 90; 129 205; 130 127; 
 131 26; 132 13; 133 23; 134 2; 135 2; 
 136 3; 137 2; 138 4; 140 22; 141 6; 
 142 57; 143 45; 144 11; 145 10; 146 7; 
 150 2; 151 4; 152 6; 153 1; 154 18; 
 155 12; 156 31; 157 19; 158 755; 159 106; 
 160 71; 161 6; 162 1; 164 3; 166 1; 
 168 4; 169 4; 170 37; 171 16; 172 3; 
 173 6; 174 2; 176 1; 177 1; 178 1; 
 180 2; 182 3; 184 3; 185 4; 186 15; 
 187 1; 188 1000; 189 670; 190 122; 191 26; 
 192 3; 194 35; 195 5; 196 6; 198 2; 
 199 25; 200 4; 202 6; 203 1; 210 1; 
 212 1; 213 3; 214 2; 215 5; 226 3; 
 228 3; 229 50; 230 10; 231 3; 233 0; 
 237 2; 242 1; 244 1; 246 1; 248 0; 
 249 0; 251 2; 252 1; 255 1; 258 0; 
 260 0; 262 1; 264 0; 268 2; 269 1; 
 270 0; 272 0; 273 0; 274 0; 278 0; 
 279 1; 280 0; 284 73; 285 17; 286 9; 
 287 1; 288 0; 291 0; 294 0; 295 0; 
 298 0; 299 0; 300 79; 301 17; 302 4; 
 307 0; 310 0; 313 0; 315 1; 325 0; 
 333 0; 345 0; 367 0; 377 0; 390 0; 
 402 0; 426 0; 449 0; 459 0; 473 0; 
 479 0; 498 0; 534 0; 539 0; 570 1; 
 579 0; 580 0; 

Name: M000000_A170019-101-xxx_NA_563837,69_PRED_MDN35_FAME_Unknown#sst-cgl-053
Synon: MST N: Unknown#sst-cgl-053
Synon: RI: 563837,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A170019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A170019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bc33d75c-76f6-457d-a031-17850bfb833f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 936
Num Peaks: 30
 81 47; 101 77; 103 155; 105 43; 113 65; 
 117 69; 129 312; 131 148; 133 151; 143 101; 
 161 62; 189 202; 190 82; 191 258; 192 37; 
 202 37; 204 1000; 205 215; 206 86; 217 871; 
 218 153; 219 90; 243 112; 255 75; 260 58; 
 304 84; 319 125; 320 43; 333 129; 345 58; 

Name: M000000_A170020-101-xxx_NA_564133,25_PRED_MDN35_FAME_Ribulose_2_1MeOX_4TMS
Synon: MST N: Ribulose_2_1MeOX_4TMS
Synon: RI: 564133,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A170020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A170020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c63d785b-ce14-4187-995e-350d880e22a2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 937
Num Peaks: 223
 70 20; 71 20; 76 24; 77 17; 78 7; 
 79 10; 80 5; 81 7; 82 10; 83 7; 
 84 22; 85 17; 86 7; 87 17; 88 24; 
 89 266; 90 22; 91 12; 92 2; 93 5; 
 94 5; 95 7; 96 7; 97 7; 98 12; 
 99 15; 100 54; 101 154; 103 1000; 104 80; 
 105 73; 106 7; 107 2; 108 2; 109 2; 
 110 5; 111 5; 112 7; 113 22; 114 56; 
 115 34; 116 232; 117 690; 118 71; 119 54; 
 120 5; 121 5; 123 2; 124 2; 126 39; 
 127 15; 128 34; 129 61; 130 51; 131 166; 
 133 856; 134 88; 135 41; 136 5; 137 2; 
 139 2; 140 7; 141 17; 142 71; 143 27; 
 144 20; 145 12; 150 12; 151 7; 152 5; 
 153 2; 154 7; 155 5; 156 78; 157 20; 
 158 15; 159 12; 160 2; 161 10; 162 2; 
 163 39; 164 5; 165 5; 166 2; 167 2; 
 168 7; 169 7; 170 15; 171 22; 172 237; 
 173 71; 174 24; 175 41; 176 7; 177 20; 
 178 2; 179 2; 182 2; 184 27; 185 5; 
 186 37; 187 12; 188 12; 189 334; 190 71; 
 191 766; 192 124; 193 56; 194 7; 195 2; 
 196 2; 198 5; 199 2; 200 22; 201 205; 
 202 273; 203 54; 204 63; 205 515; 206 93; 
 207 71; 208 10; 209 5; 210 2; 212 2; 
 214 41; 215 22; 216 39; 217 100; 218 29; 
 219 12; 220 5; 221 32; 222 10; 223 5; 
 224 2; 226 2; 228 20; 229 17; 230 17; 
 231 10; 232 66; 233 17; 234 22; 235 10; 
 236 2; 237 2; 242 7; 243 15; 244 327; 
 245 73; 246 46; 247 10; 248 2; 249 2; 
 255 2; 256 17; 257 7; 258 5; 259 2; 
 260 5; 261 10; 262 5; 263 37; 264 10; 
 265 7; 266 2; 272 2; 273 2; 274 237; 
 275 56; 276 22; 277 7; 278 2; 281 2; 
 287 44; 288 83; 289 24; 290 10; 291 5; 
 292 2; 293 2; 295 2; 302 5; 303 2; 
 304 7; 305 12; 306 27; 307 17; 308 5; 
 316 2; 317 2; 318 54; 319 15; 320 7; 
 321 2; 330 2; 331 5; 332 10; 333 39; 
 334 12; 335 7; 336 2; 345 2; 346 15; 
 347 7; 348 5; 349 2; 362 2; 364 110; 
 365 29; 366 15; 367 2; 377 7; 378 2; 
 406 2; 436 10; 437 2; 438 2; 452 2; 
 467 44; 468 15; 469 7; 

Name: M000000_A170021-101-xxx_NA_560825,62_PRED_MDN35_FAME_Unknown#bth-pae-049
Synon: MST N: Unknown#bth-pae-049
Synon: RI: 560825,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A170021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A170021-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8462afbe-0e06-470b-8b70-48caf6082226.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 938
Num Peaks: 80
 76 12; 80 22; 81 8; 88 12; 90 8; 
 99 7; 101 41; 102 40; 103 177; 104 24; 
 105 10; 111 4; 113 10; 116 155; 117 87; 
 118 42; 119 13; 121 2; 129 144; 131 62; 
 133 90; 134 13; 135 9; 141 5; 144 513; 
 145 54; 151 3; 152 2; 163 9; 168 9; 
 169 11; 170 59; 179 3; 184 4; 189 72; 
 190 22; 191 38; 192 7; 193 4; 197 10; 
 198 6; 203 11; 204 150; 205 156; 206 39; 
 215 22; 217 1000; 218 292; 226 2; 229 14; 
 230 65; 231 20; 234 22; 235 4; 236 2; 
 237 1; 242 12; 243 10; 246 24; 247 5; 
 259 5; 260 4; 269 4; 270 8; 283 4; 
 284 1; 299 54; 307 6; 319 58; 321 10; 
 323 1; 332 3; 333 18; 334 8; 335 3; 
 336 2; 387 4; 424 4; 425 1; 426 1; 

Name: M000057_A171001-101-xxx_NA_501235,88_TRUE_MDN35_FAME_Xylitol (5TMS)
Synon: MST N: Xylitol (5TMS)
Synon: RI: 501235,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A171001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A171001-101-xxx_
Synon: MST SEL MASS: 307|319|332|217|205
Synon: METB: M000057_D-_preferred
Synon: METB N: Xylite
Synon: METB N: Xylitol
Synon: METB CAS: 87-99-0
Synon: METB KEGG: C00121
Synon: METB MAPMAN: Xylitol
Synon: METB InChI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?
Synon: METB InChIKey: HEBKCHPVOIAQTA-NGQZWQHPSA-N
Synon: METB CLASS: Polyol (Pentitol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6fef7d52-87c5-4679-806a-f82141860bbc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C20H52O5Si5
MW: 513,052
CAS#: 14199-72-5
Comment: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 944
Num Peaks: 117
 70 7; 71 9; 72 58; 76 16; 77 23; 
 81 22; 83 22; 85 11; 86 4; 87 19; 
 88 16; 89 71; 90 7; 91 3; 97 13; 
 99 11; 101 101; 102 18; 103 956; 104 94; 
 105 44; 106 3; 111 8; 113 17; 114 5; 
 115 19; 116 49; 117 319; 118 32; 119 31; 
 120 3; 127 6; 129 411; 130 52; 131 93; 
 132 14; 133 202; 134 28; 135 17; 141 3; 
 142 5; 143 33; 144 6; 145 16; 146 4; 
 150 14; 151 5; 153 4; 155 12; 156 4; 
 157 69; 158 8; 159 8; 161 9; 163 19; 
 164 7; 169 16; 170 7; 171 10; 173 3; 
 175 24; 176 4; 177 14; 178 3; 189 128; 
 190 32; 191 102; 192 18; 193 13; 201 3; 
 203 49; 204 123; 205 355; 206 70; 207 39; 
 208 5; 215 6; 216 3; 217 1000; 218 243; 
 219 106; 220 20; 221 36; 222 10; 223 4; 
 229 26; 230 7; 231 6; 242 4; 243 85; 
 244 18; 245 11; 246 4; 247 3; 277 60; 
 278 23; 279 11; 291 18; 292 5; 293 3; 
 305 9; 306 18; 307 210; 308 61; 309 30; 
 310 5; 317 32; 318 12; 319 191; 320 58; 
 321 28; 322 6; 332 27; 333 10; 334 7; 
 395 9; 422 6; 

Name: M000141_A171002-101-xxx_NA_571519,81_TRUE_MDN35_FAME_Glyceraldehyde-3-phosphate (1MEOX) (3TMS) BP
Synon: MST N: Glyceraldehyde-3-phosphate (1MEOX) (3TMS) BP
Synon: RI: 571519,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A171002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A171002-101-xxx_
Synon: MST SEL MASS: 384|299|315|227|211
Synon: METB: M000141_D-_preferred
Synon: METB N: (2R)-2-Hydroxy-3-(phosphonooxy)-propanal
Synon: METB N: (2R)-2-hydroxy-3-oxopropyl dihydrogen phosphate
Synon: METB N: 2-hydroxy-3-(phosphonooxy)propanal
Synon: METB N: 2-hydroxy-3-oxopropyl dihydrogen phosphate
Synon: METB N: 3-phosphoglyceraldehyde
Synon: METB N: D-glyceraldehyde 3-phosphate
Synon: METB N: DL-Glyceraldehyde 3-phosphate free acid
Synon: METB N: DL-Glyceraldehyde 3-phosphate solution
Synon: METB N: DL-Glyceraldehyde-3-phosphate
Synon: METB N: DL-Glyleracdehyde 3-Phosphate
Synon: METB N: gliceraldehido-3-fosfato
Synon: METB N: glyceraldehyde 3-(dihydrogen phosphate)
Synon: METB N: glyceraldehyde 3-phosphate
Synon: METB N: Glyceraldehyde 3-phosphate
Synon: METB N: glyceraldehyde-3-phosphate
Synon: METB N: Glyceraldehyde-3-phosphate
Synon: METB N: Glycerinaldehyd-3-phosphat
Synon: METB N: Glyzerinaldehyd-3-phosphat
Synon: METB N: Propanal, 2,3-dihydroxy-
Synon: METB N: Propionaldehyde, 2,3-dihydroxy-
Synon: METB CAS: 591-57-1
Synon: METB KEGG: C00118
Synon: METB MAPMAN: Glyceraldehyde-3-P
Synon: METB InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1
Synon: METB InChIKey: LXJXRIRHZLFYRP-VKHMYHEASA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000141_DL-_correct
Synon: METB N: (2R)-2-Hydroxy-3-(phosphonooxy)-propanal
Synon: METB N: (2R)-2-hydroxy-3-oxopropyl dihydrogen phosphate
Synon: METB N: 2-hydroxy-3-(phosphonooxy)propanal
Synon: METB N: 2-hydroxy-3-oxopropyl dihydrogen phosphate
Synon: METB N: 3-phosphoglyceraldehyde
Synon: METB N: D-glyceraldehyde 3-phosphate
Synon: METB N: DL-Glyceraldehyde 3-phosphate free acid
Synon: METB N: DL-Glyceraldehyde 3-phosphate solution
Synon: METB N: DL-Glyceraldehyde-3-phosphate
Synon: METB N: DL-Glyleracdehyde 3-Phosphate
Synon: METB N: gliceraldehido-3-fosfato
Synon: METB N: glyceraldehyde 3-(dihydrogen phosphate)
Synon: METB N: glyceraldehyde 3-phosphate
Synon: METB N: Glyceraldehyde 3-phosphate
Synon: METB N: glyceraldehyde-3-phosphate
Synon: METB N: Glyceraldehyde-3-phosphate
Synon: METB N: Glycerinaldehyd-3-phosphat
Synon: METB N: Glyzerinaldehyd-3-phosphat
Synon: METB N: Propanal, 2,3-dihydroxy-
Synon: METB N: Propionaldehyde, 2,3-dihydroxy-
Synon: METB CAS: 142-10-9
Synon: METB KEGG: C00118
Synon: METB MAPMAN: Glyceraldehyde-3-P
Synon: METB InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)
Synon: METB InChIKey: LXJXRIRHZLFYRP-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/55a3d146-f8cc-4567-9a55-62fbd4cce064.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H44NO7PSi4
MW: 517,850
CAS#: 55319-84-1
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 945
Num Peaks: 179
 70 59; 71 30; 76 35; 77 101; 79 57; 
 83 9; 84 60; 85 30; 86 27; 87 28; 
 89 846; 90 68; 91 54; 92 11; 93 12; 
 98 28; 99 36; 101 352; 102 48; 103 223; 
 104 32; 105 128; 106 19; 107 29; 108 6; 
 109 10; 111 7; 112 23; 113 15; 114 56; 
 115 99; 116 183; 117 112; 118 21; 119 74; 
 120 10; 121 51; 122 5; 123 23; 124 6; 
 126 61; 127 27; 128 39; 129 21; 131 144; 
 133 551; 134 74; 135 226; 136 29; 137 86; 
 138 9; 139 14; 142 310; 143 71; 144 21; 
 145 20; 151 47; 152 12; 153 23; 155 12; 
 156 5; 158 310; 159 38; 160 213; 161 27; 
 162 11; 163 21; 165 24; 166 8; 167 29; 
 168 5; 169 8; 173 105; 174 180; 175 32; 
 176 10; 177 19; 179 31; 181 118; 182 20; 
 183 42; 184 11; 185 8; 189 15; 191 56; 
 192 15; 193 76; 195 200; 196 33; 197 62; 
 198 12; 199 7; 200 22; 201 8; 205 15; 
 207 136; 208 26; 209 33; 211 1000; 212 162; 
 213 97; 214 13; 221 35; 222 11; 223 11; 
 225 248; 227 605; 228 96; 229 48; 230 8; 
 236 11; 239 4; 240 7; 241 81; 242 22; 
 243 98; 244 17; 245 8; 251 8; 253 201; 
 254 40; 255 34; 256 10; 257 18; 267 9; 
 269 55; 270 11; 271 9; 278 14; 280 3; 
 281 21; 283 44; 284 13; 285 79; 286 20; 
 287 12; 294 58; 295 20; 296 13; 298 96; 
 299 893; 300 242; 301 131; 302 24; 303 11; 
 310 18; 311 6; 312 7; 313 26; 315 360; 
 316 94; 317 47; 318 10; 328 222; 329 71; 
 330 34; 331 8; 341 133; 342 37; 343 21; 
 344 6; 354 40; 355 25; 357 108; 358 34; 
 359 21; 368 73; 369 26; 370 13; 372 14; 
 373 39; 374 12; 375 7; 384 299; 385 128; 
 386 68; 387 20; 400 17; 415 10; 

Name: M000000_A171003-101-xxx_NA_559910,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 559910,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A171003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A171003-101-xxx_
Synon: MST SEL MASS: 275|171|100|244|155
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9cdfb801-5fc2-4816-8b0a-e2ee7a8435ec.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 946
Num Peaks: 40
 89 422; 100 260; 102 120; 114 113; 116 85; 
 127 118; 128 317; 129 106; 131 95; 133 120; 
 142 149; 144 175; 145 188; 155 365; 156 205; 
 161 38; 171 337; 172 103; 174 140; 183 29; 
 185 58; 187 34; 188 47; 218 93; 219 95; 
 229 45; 232 95; 243 57; 244 187; 245 72; 
 271 94; 272 218; 273 67; 275 1000; 276 222; 
 277 95; 287 33; 302 36; 317 58; 346 43; 

Name: M000000_A171004-101-xxx_NA_562447,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 562447,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A171004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A171004-101-xxx_
Synon: MST SEL MASS: 197|212|155|165|141
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a4a09861-2298-4bbc-8daf-067f371724c5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 947
Num Peaks: 215
 70 168; 71 1000; 72 38; 76 15; 78 5; 
 79 6; 81 14; 82 47; 83 89; 84 222; 
 85 595; 86 34; 88 10; 89 79; 90 15; 
 91 20; 96 14; 97 44; 98 49; 99 180; 
 100 25; 101 29; 102 24; 104 4; 110 9; 
 111 41; 112 41; 113 114; 114 12; 115 37; 
 116 35; 122 6; 124 5; 125 14; 126 43; 
 127 90; 128 52; 129 47; 130 8; 131 4; 
 133 107; 134 10; 139 7; 140 20; 141 100; 
 142 20; 143 8; 144 6; 145 4; 146 5; 
 151 19; 152 72; 153 94; 154 50; 155 200; 
 156 56; 158 7; 159 5; 160 6; 161 5; 
 162 6; 163 6; 164 10; 165 54; 166 15; 
 167 26; 168 22; 169 27; 170 6; 172 15; 
 173 7; 176 5; 178 14; 179 10; 180 8; 
 181 7; 182 14; 183 19; 184 10; 185 5; 
 191 7; 195 19; 196 7; 197 195; 198 39; 
 199 4; 200 4; 202 6; 207 5; 210 4; 
 212 89; 213 15; 214 6; 218 5; 219 5; 
 228 4; 233 4; 235 4; 240 17; 244 4; 
 252 5; 253 7; 259 8; 263 6; 267 5; 
 269 6; 271 4; 272 5; 273 4; 275 8; 
 277 4; 281 7; 287 5; 288 9; 289 4; 
 290 4; 296 4; 298 4; 313 5; 314 5; 
 315 5; 317 4; 318 5; 321 4; 329 4; 
 335 5; 336 5; 339 4; 340 5; 349 4; 
 350 5; 354 5; 355 4; 362 6; 363 8; 
 364 5; 368 5; 369 4; 370 7; 371 5; 
 373 4; 374 4; 375 4; 376 4; 377 5; 
 378 5; 379 8; 380 5; 381 5; 385 6; 
 386 6; 387 6; 388 7; 389 5; 390 5; 
 391 4; 395 4; 399 4; 400 4; 401 5; 
 407 5; 408 7; 427 4; 434 4; 437 4; 
 438 6; 444 4; 448 6; 450 6; 454 5; 
 455 6; 458 4; 459 6; 460 4; 462 4; 
 463 5; 469 5; 470 5; 471 4; 472 4; 
 473 5; 474 7; 475 4; 477 5; 480 4; 
 481 5; 482 7; 483 5; 484 5; 487 5; 
 488 6; 492 5; 496 6; 497 6; 500 6; 
 501 4; 502 4; 504 5; 505 6; 506 5; 
 509 5; 513 6; 517 6; 522 7; 528 4; 
 529 4; 530 5; 532 5; 533 5; 534 5; 
 540 4; 541 4; 545 4; 548 5; 561 4; 

Name: M000000_A171005-101-xxx_NA_559943,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 559943,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A171005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A171005-101-xxx_
Synon: MST SEL MASS: 241|299|387|257|312
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2d10d93b-1ac6-40cb-8d07-62e02120d5ad.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 948
Num Peaks: 63
 76 67; 77 71; 79 93; 83 102; 87 43; 
 89 246; 90 43; 91 89; 101 490; 103 411; 
 107 26; 113 100; 115 80; 116 147; 117 194; 
 119 52; 121 42; 129 241; 131 262; 133 356; 
 134 35; 135 77; 137 51; 139 76; 151 15; 
 155 101; 156 111; 163 116; 164 13; 167 35; 
 169 115; 179 12; 183 83; 185 27; 195 38; 
 198 77; 203 53; 204 101; 211 73; 220 16; 
 225 17; 227 22; 241 1000; 242 155; 243 108; 
 247 11; 256 28; 257 238; 258 42; 259 19; 
 270 75; 283 73; 284 18; 299 781; 300 148; 
 301 74; 312 70; 315 51; 329 109; 330 39; 
 331 40; 387 46; 388 13; 

Name: M000000_A171006-101-xxx_NA_559384,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 559384,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A171006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A171006-101-xxx_
Synon: MST SEL MASS: 231|143|204|189|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/18f33b4e-3d3e-4512-8bea-38deeb7b003e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 949
Num Peaks: 77
 72 39; 76 83; 79 35; 87 43; 95 61; 
 101 170; 102 278; 103 17; 104 22; 109 17; 
 111 17; 115 248; 116 52; 117 287; 118 22; 
 119 74; 120 35; 121 26; 130 348; 131 165; 
 133 365; 134 48; 135 57; 137 22; 138 52; 
 139 65; 143 674; 144 78; 145 17; 158 48; 
 163 26; 169 48; 170 17; 171 30; 172 30; 
 173 35; 186 52; 187 65; 189 170; 190 26; 
 191 22; 199 35; 200 70; 201 52; 204 378; 
 205 83; 206 39; 211 30; 216 22; 217 170; 
 218 17; 219 17; 220 270; 227 17; 229 39; 
 231 1000; 232 213; 233 83; 235 17; 241 191; 
 242 35; 243 35; 245 17; 257 35; 283 22; 
 291 22; 299 122; 300 26; 301 17; 303 39; 
 315 17; 317 17; 329 17; 330 17; 359 17; 
 387 17; 427 17; 

Name: M000229_A171007-101-xxx_NA_562932,12_PRED_MDN35_FAME_Suberic acid (2TMS)
Synon: MST N: Suberic acid (2TMS)
Synon: RI: 562932,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A171007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A171007-101-xxx_
Synon: MST SEL MASS: 187|303|169|117|129
Synon: METB: M000229_n-_preferred
Synon: METB N: 1,6-dicarboxyhexane
Synon: METB N: 1,6-Hexanedicarboxylic acid
Synon: METB N: 1,8-Octanedioic acid
Synon: METB N: Cork acid
Synon: METB N: hexamethylenedicarboxylic acid
Synon: METB N: Korksaeure
Synon: METB N: octane-1,8-dioic acid
Synon: METB N: Octane-1,8-dioic acid
Synon: METB N: octanedioic acid
Synon: METB N: Octanedioic acid
Synon: METB N: Oktandisaeure
Synon: METB N: Suberate
Synon: METB N: suberic acid
Synon: METB N: Suberic acid
Synon: METB N: Suberinsaeure
Synon: METB CAS: 505-48-6
Synon: METB KEGG: C08278
Synon: METB MAPMAN: Suberate
Synon: METB InChI: InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
Synon: METB InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Dicarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cf5a5997-f321-4fc7-b23c-78deb14ab2de.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H30O4Si2
MW: 318,557
CAS#: 43199-48-0
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 950
Num Peaks: 102
 70 55; 71 44; 72 359; 76 354; 77 232; 
 78 21; 79 188; 80 17; 81 84; 82 69; 
 83 598; 84 64; 85 110; 86 104; 87 45; 
 88 44; 89 82; 91 79; 93 507; 94 71; 
 95 508; 97 574; 98 44; 99 114; 101 95; 
 102 20; 103 85; 105 23; 109 192; 110 160; 
 111 216; 112 21; 113 32; 115 58; 116 195; 
 117 955; 118 91; 119 62; 121 180; 122 18; 
 127 23; 129 875; 130 142; 131 119; 132 87; 
 133 212; 134 34; 135 27; 138 606; 139 775; 
 140 67; 141 38; 142 17; 143 115; 144 46; 
 145 103; 150 128; 151 77; 155 59; 156 22; 
 157 80; 158 24; 159 29; 163 10; 167 11; 
 169 1000; 170 154; 171 186; 172 43; 173 20; 
 174 27; 183 17; 185 204; 187 936; 188 127; 
 189 59; 191 70; 192 13; 200 75; 201 19; 
 203 36; 204 270; 205 62; 206 24; 211 93; 
 212 16; 213 165; 214 28; 215 13; 217 324; 
 218 71; 219 31; 228 43; 229 38; 231 38; 
 243 30; 259 68; 260 15; 276 13; 303 454; 
 304 111; 305 47; 

Name: M000660_A171009-101-xxx_NA_617496,56_TRUE_MDN35_FAME_Cinnamic acid, 4-methoxy-, cis- (1TMS)
Synon: MST N: Cinnamic acid, 4-methoxy-, cis- (1TMS)
Synon: RI: 617496,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A171009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A171009-101-xxx_
Synon: MST SEL MASS: 235|250|161|191|121
Synon: METB: M000660_Z-_preferred
Synon: METB N: 2-Propenoic acid, 3-(4-methoxyphenyl)-
Synon: METB N: Cinnamic acid, 4-methoxy-
Synon: METB N: Cinnamic acid, 4-methoxy-, cis-
Synon: METB InChI: InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4-
Synon: METB InChIKey: AFDXODALSZRGIH-DAXSKMNVSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/df8d3f60-ff64-41e1-b70c-ff47720a0f3b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H18O3Si
MW: 250,366
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 951
Num Peaks: 72
 70 3; 71 4; 72 5; 76 28; 77 122; 
 78 12; 79 70; 80 7; 87 4; 88 4; 
 89 162; 90 113; 91 22; 92 39; 93 3; 
 99 5; 101 17; 102 46; 103 66; 104 10; 
 105 14; 107 3; 108 7; 114 3; 115 12; 
 116 6; 117 78; 118 156; 119 16; 121 200; 
 122 14; 124 3; 126 3; 130 4; 131 14; 
 132 49; 133 269; 134 41; 135 10; 142 7; 
 143 4; 145 31; 146 16; 151 3; 159 15; 
 160 12; 161 1000; 162 99; 163 17; 165 101; 
 166 13; 167 6; 175 115; 176 33; 177 10; 
 178 5; 189 22; 191 624; 192 97; 193 29; 
 207 7; 219 9; 235 623; 236 100; 237 33; 
 238 3; 239 3; 249 8; 250 295; 251 52; 
 252 16; 253 3; 

Name: M000588_A171012-101-xxx_NA_503104,56_PRED_MDN35_FAME_Arabitol (5TMS)
Synon: MST N: Arabitol (5TMS)
Synon: RI: 503104,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A171012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A171012-101-xxx_
Synon: MST SEL MASS: 307|319|332|217|205
Synon: METB: M000588_L-_rare
Synon: METB N: Arabitol
Synon: METB N: D-(+)-Arabitol
Synon: METB N: D-arabinitol
Synon: METB N: D-Arabinol
Synon: METB N: D-Arabitol
Synon: METB N: D-Lyxitol
Synon: METB N: L-arabinitol
Synon: METB N: L-arabinol
Synon: METB N: L-arabitol
Synon: METB N: L-lyxitol
Synon: METB KEGG: C00121
Synon: METB InChI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1
Synon: METB InChIKey: HEBKCHPVOIAQTA-IMJSIDKUSA-N
Synon: METB CLASS: Polyol (Pentitol)
Synon: METB: M000588_DL-_correct
Synon: METB N: Arabitol
Synon: METB N: D-(+)-Arabitol
Synon: METB N: D-arabinitol
Synon: METB N: D-Arabinol
Synon: METB N: D-Arabitol
Synon: METB N: D-Lyxitol
Synon: METB N: L-arabinitol
Synon: METB N: L-arabinol
Synon: METB N: L-arabitol
Synon: METB N: L-lyxitol
Synon: METB KEGG: C00121
Synon: METB InChI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2
Synon: METB InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N
Synon: METB CLASS: Polyol (Pentitol)
Synon: METB: M000588_D-(+)-_preferred
Synon: METB N: Arabitol
Synon: METB N: D-(+)-Arabitol
Synon: METB N: D-arabinitol
Synon: METB N: D-Arabinol
Synon: METB N: D-Arabitol
Synon: METB N: D-Lyxitol
Synon: METB N: L-arabinitol
Synon: METB N: L-arabinol
Synon: METB N: L-arabitol
Synon: METB N: L-lyxitol
Synon: METB CAS: 488-82-4
Synon: METB KEGG: C00121
Synon: METB InChI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1
Synon: METB InChIKey: HEBKCHPVOIAQTA-QWWZWVQMSA-N
Synon: METB CLASS: Polyol (Pentitol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/27bccceb-7c09-4cb7-a5ab-891e281ca4da.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C20H52O5Si5
MW: 513,052
CAS#: 14199-73-6
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 952
Num Peaks: 57
 89 57; 101 56; 103 842; 104 78; 105 38; 
 113 19; 117 250; 119 26; 129 353; 130 44; 
 131 76; 133 142; 134 24; 143 31; 150 10; 
 155 13; 157 44; 163 12; 173 10; 175 20; 
 177 15; 189 147; 190 30; 191 91; 192 16; 
 193 18; 203 79; 204 168; 205 391; 206 81; 
 207 39; 208 11; 217 1000; 218 233; 219 86; 
 221 32; 222 6; 229 23; 243 79; 244 16; 
 277 58; 278 22; 291 21; 292 5; 305 12; 
 306 21; 307 233; 308 65; 309 33; 310 6; 
 317 32; 319 197; 320 63; 321 25; 332 25; 
 333 10; 395 9; 

Name: M000000_A171016-101-xxx_NA_560516_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 560516
Synon: RI MDN35 FAME: PRED
Synon: MST: A171016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A171016-101-xxx_
Synon: MST SEL MASS: 133|116|89|392|172
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/202417c7-460d-440d-aa47-61f04d58732c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 953
Num Peaks: 41
 89 314; 101 147; 103 74; 105 25; 116 314; 
 117 98; 126 25; 131 74; 133 1000; 134 98; 
 135 49; 143 49; 144 49; 161 49; 163 49; 
 172 123; 173 25; 189 25; 191 196; 192 25; 
 204 98; 205 25; 207 123; 214 25; 217 74; 
 219 49; 221 265; 222 49; 223 25; 247 49; 
 249 49; 259 25; 260 25; 281 49; 295 74; 
 296 25; 341 25; 346 25; 369 25; 392 49; 
 436 25; 

Name: M000473_A171019-101-xxx_NA_606711,75_TRUE_MDN35_FAME_Cysteine, N-acetyl- (2TMS)
Synon: MST N: Cysteine, N-acetyl- (2TMS)
Synon: RI: 606711,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A171019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A171019-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000473_DL-_correct
Synon: METB N: Cysteine, N-acetyl-
Synon: METB KEGG: C06809
Synon: METB InChI: InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)
Synon: METB InChIKey: PWKSKIMOESPYIA-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino, N-acyl-)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/183f3224-2f9e-4821-88be-30d3c39ea2b7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H25NO3SSi2
MW: 307,558
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 954
Num Peaks: 226
 70 74; 71 41; 72 122; 76 195; 77 243; 
 78 20; 79 23; 80 1; 82 9; 83 21; 
 84 116; 85 94; 86 263; 87 138; 88 33; 
 89 53; 90 91; 91 355; 92 47; 93 53; 
 94 7; 95 8; 96 4; 97 11; 98 21; 
 99 63; 100 399; 101 86; 102 62; 103 55; 
 104 20; 105 67; 106 50; 107 10; 108 4; 
 109 3; 111 28; 112 78; 113 12; 114 47; 
 115 44; 116 783; 117 185; 118 65; 119 208; 
 120 23; 121 23; 122 3; 123 3; 124 2; 
 125 2; 126 7; 127 6; 128 15; 129 77; 
 130 121; 131 99; 132 1000; 133 191; 134 63; 
 135 16; 136 3; 137 1; 139 1; 140 8; 
 141 3; 142 44; 143 41; 144 369; 145 56; 
 146 135; 150 49; 151 12; 152 2; 153 1; 
 154 1; 155 0; 156 49; 157 12; 158 67; 
 159 30; 160 44; 161 147; 162 20; 163 45; 
 164 9; 165 11; 166 1; 167 1; 168 1; 
 169 1; 170 2; 171 43; 172 16; 173 34; 
 174 60; 175 14; 176 8; 177 3; 178 1; 
 179 1; 180 0; 181 1; 182 0; 183 1; 
 184 59; 185 10; 186 409; 187 53; 188 27; 
 189 7; 190 78; 191 13; 192 8; 193 2; 
 194 1; 195 1; 196 0; 197 1; 199 1; 
 200 6; 201 33; 202 60; 203 12; 204 7; 
 205 5; 206 2; 207 1; 208 0; 209 0; 
 213 1; 214 1; 215 266; 216 58; 217 25; 
 218 17; 219 6; 220 3; 221 1; 222 5; 
 223 1; 224 0; 225 0; 227 0; 228 0; 
 229 1; 230 3; 231 3; 232 3; 233 764; 
 234 151; 235 105; 236 16; 237 6; 238 2; 
 239 1; 240 1; 241 1; 242 0; 243 1; 
 244 1; 245 0; 246 2; 247 5; 248 105; 
 249 24; 250 14; 251 4; 252 2; 253 1; 
 258 10; 259 4; 260 3; 261 14; 262 3; 
 263 2; 264 9; 265 2; 266 2; 267 1; 
 274 15; 275 5; 276 2; 277 0; 278 0; 
 279 1; 280 1; 281 1; 282 1; 290 0; 
 291 1; 292 120; 293 27; 294 16; 295 4; 
 296 2; 297 0; 299 1; 307 14; 308 4; 
 309 3; 310 1; 311 1; 332 0; 342 1; 
 343 0; 357 1; 359 0; 374 0; 380 0; 
 424 1; 429 0; 438 0; 456 0; 471 0; 
 496 0; 498 0; 500 1; 507 1; 508 0; 
 511 1; 542 1; 559 1; 566 1; 569 0; 
 596 1; 

Name: M000979_A171020-101-xxx_NA_570405,5_PRED_MDN35_FAME_Indole, 3-hydroxy- (2TMS)
Synon: MST N: Indole, 3-hydroxy- (2TMS)
Synon: RI: 570405,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A171020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A171020-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000979_NA_correct
Synon: METB N: 1H-indol-3-ol
Synon: METB N: Indole, 3-hydroxy-
Synon: METB N: indoxyl
Synon: METB KEGG: C05658
Synon: METB InChI: InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H
Synon: METB InChIKey: PCKPVGOLPKLUHR-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5e99354d-dce4-474e-a7d1-6bd69f69d36f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H23NOSi2
MW: 277,510
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 955
Num Peaks: 264
 70 53; 71 37; 72 73; 76 148; 77 178; 
 78 27; 79 18; 80 2; 81 8; 82 1; 
 83 28; 84 47; 85 16; 86 13; 87 18; 
 88 15; 89 57; 90 50; 91 56; 93 52; 
 94 11; 95 11; 98 1; 99 6; 100 14; 
 101 19; 102 47; 103 117; 104 73; 105 93; 
 106 19; 107 25; 108 5; 109 10; 110 0; 
 111 1; 113 4; 114 6; 115 45; 116 28; 
 117 64; 118 28; 119 158; 120 19; 121 18; 
 122 0; 127 4; 128 16; 129 24; 130 93; 
 131 107; 132 54; 133 112; 134 189; 135 48; 
 136 11; 137 4; 138 1; 141 1; 142 7; 
 143 19; 144 27; 145 45; 146 77; 153 1; 
 154 1; 155 0; 156 21; 157 7; 158 37; 
 159 15; 160 49; 161 26; 162 91; 163 277; 
 164 45; 165 13; 166 1; 167 1; 168 2; 
 169 3; 170 21; 171 5; 172 30; 173 13; 
 174 71; 175 16; 176 2; 177 13; 178 6; 
 179 9; 180 2; 181 0; 182 0; 183 0; 
 184 10; 185 1; 186 22; 187 17; 188 73; 
 189 24; 190 17; 191 4; 192 3; 193 12; 
 200 8; 201 4; 202 139; 203 50; 204 85; 
 205 142; 206 31; 207 7; 208 7; 213 0; 
 214 3; 215 1; 216 11; 217 4; 218 32; 
 219 10; 220 3; 221 0; 224 1; 225 0; 
 228 1; 229 1; 230 2; 231 4; 232 80; 
 233 21; 234 48; 235 12; 236 5; 238 1; 
 239 1; 241 0; 242 1; 243 0; 244 3; 
 245 1; 246 93; 247 40; 248 15; 249 4; 
 250 1; 252 0; 253 0; 255 0; 258 0; 
 259 1; 260 3; 261 3; 262 98; 263 28; 
 264 12; 265 2; 267 0; 268 0; 269 0; 
 273 1; 274 0; 275 4; 276 170; 277 1000; 
 278 268; 279 101; 280 17; 281 3; 282 1; 
 283 1; 293 0; 294 1; 296 2; 297 2; 
 298 1; 299 0; 309 0; 310 0; 311 1; 
 322 0; 325 1; 326 0; 336 0; 339 1; 
 341 1; 343 1; 344 1; 348 0; 352 0; 
 356 1; 357 0; 358 0; 360 1; 363 0; 
 375 0; 377 0; 379 1; 380 0; 384 0; 
 386 0; 387 0; 388 0; 392 0; 394 1; 
 405 0; 409 1; 415 1; 423 0; 424 1; 
 426 0; 430 0; 433 0; 434 1; 448 1; 
 449 0; 450 1; 451 0; 453 0; 461 0; 
 463 1; 465 1; 467 0; 473 0; 475 0; 
 478 1; 482 0; 483 0; 485 1; 490 0; 
 497 0; 502 1; 506 1; 508 1; 517 0; 
 519 0; 521 0; 523 0; 526 0; 534 0; 
 535 0; 536 0; 539 0; 545 1; 547 0; 
 548 0; 554 0; 557 0; 559 0; 562 1; 
 567 0; 568 1; 569 0; 577 1; 581 0; 
 582 0; 586 1; 589 1; 591 0; 592 0; 
 594 0; 596 1; 597 0; 598 0; 

Name: M000980_A171021-101-xxx_NA_545723,88_TRUE_MDN35_FAME_Putrescine, N-acetyl- (3TMS)
Synon: MST N: Putrescine, N-acetyl- (3TMS)
Synon: RI: 545723,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A171021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A171021-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000980_NA_correct
Synon: METB N: N-(4-aminobutyl)acetamide
Synon: METB N: N-acetylputrescine
Synon: METB N: Putrescine, N-acetyl-
Synon: METB KEGG: C02714
Synon: METB InChI: InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)
Synon: METB InChIKey: KLZGKIDSEJWEDW-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f3574e5c-af53-47dd-b747-7e8ef0f48ac3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H38N2OSi3
MW: 346,732
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 956
Num Peaks: 217
 70 108; 71 33; 72 84; 76 18; 77 15; 
 78 2; 80 3; 81 3; 82 24; 83 13; 
 84 518; 85 60; 86 548; 87 64; 88 29; 
 89 5; 90 1; 91 1; 92 1; 93 1; 
 94 5; 95 4; 96 22; 97 9; 98 26; 
 99 57; 100 340; 101 70; 102 193; 103 31; 
 104 9; 105 4; 106 1; 107 0; 108 0; 
 109 4; 110 7; 111 3; 112 33; 113 23; 
 114 55; 115 34; 116 154; 117 107; 118 19; 
 119 13; 120 2; 121 4; 122 1; 123 1; 
 124 3; 125 2; 126 31; 127 8; 128 146; 
 129 55; 130 138; 131 89; 132 38; 133 103; 
 134 16; 135 8; 136 1; 137 0; 138 1; 
 139 1; 140 14; 141 7; 142 160; 143 34; 
 144 157; 145 32; 146 108; 150 3; 151 1; 
 152 1; 153 1; 154 2; 155 2; 156 20; 
 157 10; 158 76; 159 369; 160 57; 161 18; 
 162 3; 163 1; 164 0; 165 0; 166 0; 
 167 1; 168 4; 169 3; 170 18; 171 5; 
 172 124; 173 29; 174 1000; 175 184; 176 84; 
 177 11; 178 2; 179 0; 180 0; 181 0; 
 182 1; 183 81; 184 30; 185 14; 186 110; 
 187 22; 188 12; 189 2; 190 17; 191 3; 
 192 1; 194 0; 198 2; 199 1; 200 121; 
 201 108; 202 35; 203 17; 204 6; 205 2; 
 206 1; 207 0; 212 0; 213 9; 214 25; 
 215 7; 216 23; 217 6; 218 3; 219 1; 
 220 1; 221 0; 227 0; 228 1; 229 1; 
 230 4; 231 1; 232 1; 233 0; 234 0; 
 241 1; 242 1; 243 10; 244 2; 245 4; 
 246 1; 247 1; 248 14; 249 3; 250 2; 
 251 0; 257 1; 258 1; 259 1; 260 1; 
 261 0; 262 1; 263 0; 264 0; 265 0; 
 272 0; 273 30; 274 7; 275 3; 276 0; 
 277 0; 278 0; 279 0; 281 0; 287 1; 
 288 1; 289 0; 290 1; 291 0; 292 0; 
 294 0; 301 0; 303 0; 304 0; 305 0; 
 308 0; 309 0; 315 0; 316 0; 329 0; 
 330 1; 331 53; 332 18; 333 8; 334 2; 
 335 0; 345 0; 346 14; 347 5; 348 2; 
 349 0; 350 0; 352 0; 443 0; 484 0; 
 491 0; 498 0; 514 0; 525 0; 532 0; 
 572 0; 573 0; 577 0; 578 0; 587 0; 
 598 0; 599 0; 

Name: M000261_A171022-101-xxx_NA_608846,44_TRUE_MDN35_FAME_Homoserine lactone, N-hexanoyl- (1TMS)
Synon: MST N: Homoserine lactone, N-hexanoyl- (1TMS)
Synon: RI: 608846,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A171022-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A171022-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000261_DL-_correct
Synon: METB N: B000549
Synon: METB N: Hexanoic acid (2-oxo-tetrahydro-furan-3-yl)-amide
Synon: METB N: Homoserine lactone, N-hexanoyl-
Synon: METB N: N-Caproyl-DL-homoserine lactone
Synon: METB N: N-Hexanoyl-DL-homoserine lactone
Synon: METB CAS: 106983-28-2
Synon: METB MAPMAN: N-Hexanoyl-homoserine lactone
Synon: METB InChI: InChI=1S/C10H17NO3/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12)
Synon: METB InChIKey: ZJFKKPDLNLCPNP-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/41752677-5862-4656-97e0-ad25edc4a243.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H25NO3Si
MW: 271,428
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 957
Num Peaks: 170
 70 67; 71 157; 72 134; 76 49; 77 45; 
 78 8; 79 18; 80 69; 81 112; 82 56; 
 83 254; 84 59; 85 243; 86 84; 87 25; 
 88 9; 89 15; 90 4; 91 9; 92 4; 
 93 7; 94 81; 95 27; 96 33; 97 151; 
 98 94; 99 130; 100 156; 101 81; 102 45; 
 103 176; 104 18; 105 13; 106 6; 107 4; 
 108 21; 109 9; 110 15; 111 21; 112 111; 
 113 40; 114 51; 115 67; 116 443; 117 54; 
 118 23; 119 3; 120 4; 121 1; 122 14; 
 123 7; 124 32; 125 1000; 126 102; 127 18; 
 128 108; 129 188; 130 513; 131 95; 132 27; 
 133 4; 134 3; 135 4; 136 13; 137 5; 
 138 312; 139 75; 140 44; 141 51; 142 90; 
 143 62; 144 164; 145 26; 146 33; 150 1; 
 151 2; 152 170; 153 27; 154 63; 155 26; 
 156 436; 157 229; 158 117; 159 25; 160 9; 
 161 1; 162 1; 163 3; 164 2; 165 1; 
 166 13; 167 3; 168 45; 169 9; 170 248; 
 171 175; 172 289; 173 220; 174 38; 175 9; 
 176 1; 177 0; 178 1; 179 1; 180 9; 
 181 28; 182 25; 183 4; 184 245; 185 43; 
 186 17; 187 6; 188 2; 189 1; 190 1; 
 191 0; 192 0; 194 0; 195 0; 196 3; 
 197 3; 198 79; 199 19; 200 42; 201 8; 
 202 2; 203 1; 204 0; 210 1; 212 34; 
 213 6; 214 13; 215 570; 216 87; 217 27; 
 218 3; 219 0; 226 4; 227 1; 228 205; 
 229 42; 230 12; 231 2; 232 0; 233 0; 
 234 0; 240 0; 241 0; 242 48; 243 8; 
 244 3; 245 1; 246 0; 247 0; 249 0; 
 256 69; 257 13; 258 4; 259 0; 270 1; 
 271 21; 272 5; 273 1; 274 0; 496 0; 
 509 0; 514 0; 523 0; 530 0; 587 0; 

Name: M000000_A171025-101-xxx_NA_571961,56_PRED_MDN35_FAME_D171803
Synon: MST N: D171803
Synon: RI: 571961,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A171025-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A171025-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8829a273-5a01-4823-81c7-7063faa276c1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 958
Num Peaks: 91
 71 9; 72 40; 76 22; 77 10; 79 17; 
 80 6; 81 6; 82 6; 83 6; 84 31; 
 85 7; 86 6; 87 12; 88 4; 89 700; 
 90 45; 91 19; 98 4; 99 6; 100 14; 
 101 224; 102 60; 103 314; 104 13; 105 37; 
 112 14; 113 29; 116 262; 117 141; 118 16; 
 119 12; 126 59; 127 12; 128 11; 129 57; 
 130 10; 131 113; 133 1000; 134 99; 135 30; 
 140 4; 142 16; 143 99; 144 32; 145 8; 
 146 6; 156 9; 157 15; 158 11; 159 13; 
 161 76; 162 4; 163 69; 164 4; 168 4; 
 170 16; 172 83; 173 15; 174 6; 184 6; 
 186 4; 189 8; 191 159; 192 13; 198 4; 
 200 10; 203 6; 204 6; 205 4; 214 12; 
 217 61; 218 25; 219 31; 228 12; 230 28; 
 231 30; 244 8; 247 141; 248 19; 249 28; 
 258 23; 260 6; 262 10; 272 4; 288 4; 
 303 4; 330 10; 390 8; 391 6; 420 6; 
 436 4; 

Name: M000000_A171026-101-xxx_NA_567028,5_PRED_MDN35_FAME_Unknown#sst-cgl-052
Synon: MST N: Unknown#sst-cgl-052
Synon: RI: 567028,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A171026-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A171026-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/241a4bb3-1c85-4e2a-b918-66d3f8898791.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 959
Num Peaks: 47
 72 31; 81 31; 101 79; 103 50; 109 19; 
 113 53; 117 41; 127 31; 129 300; 130 46; 
 131 75; 133 159; 134 24; 143 96; 157 38; 
 159 41; 189 22; 191 298; 192 46; 201 26; 
 203 31; 204 106; 205 31; 215 46; 217 1000; 
 218 245; 219 99; 221 31; 231 31; 239 22; 
 243 36; 255 99; 256 22; 257 72; 271 17; 
 291 29; 305 26; 317 19; 318 31; 319 19; 
 334 19; 345 19; 360 77; 361 41; 450 118; 
 451 38; 452 29; 

Name: M000000_A171027-101-xxx_NA_567076,25_PRED_MDN35_FAME_2-Dodecenoic-acid_1TMS
Synon: MST N: 2-Dodecenoic-acid_1TMS
Synon: RI: 567076,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A171027-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A171027-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b8684a8d-03fd-47cb-a06c-2c361f038306.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 960
Num Peaks: 67
 70 23; 71 18; 76 44; 77 35; 79 30; 
 80 12; 81 147; 82 34; 83 51; 84 44; 
 85 25; 89 12; 93 14; 94 9; 95 62; 
 96 64; 97 46; 98 54; 99 70; 105 9; 
 107 12; 109 25; 110 15; 111 49; 112 15; 
 113 13; 116 19; 117 141; 118 14; 119 10; 
 123 19; 125 10; 127 14; 129 418; 130 50; 
 131 23; 132 27; 137 14; 138 45; 139 8; 
 142 43; 143 413; 144 59; 145 67; 146 15; 
 151 11; 152 11; 155 122; 156 21; 157 36; 
 158 12; 159 21; 169 12; 171 22; 173 10; 
 180 22; 183 12; 185 16; 187 7; 188 5; 
 199 19; 211 21; 227 10; 255 1000; 256 196; 
 257 53; 258 7; 

Name: M000248_A172001-101-xxx_NA_558133,69_TRUE_MDN35_FAME_Glucose, 1,6-anhydro-, beta- (3TMS)
Synon: MST N: Glucose, 1,6-anhydro-, beta- (3TMS)
Synon: RI: 558133,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A172001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A172001-101-xxx_
Synon: MST SEL MASS: 204|217|333|243|317
Synon: METB: M000248_D-_preferred
Synon: METB N: 1,6-Anhydro-b-D-glucopyranose
Synon: METB N: 1,6-Anhydro-beta-D-Glucopyranose
Synon: METB N: 1,6-Anhydro-beta-D-glucose
Synon: METB N: 1,6-Anhydroglucose
Synon: METB N: 1,6-Anhydro-ß-D-glucose
Synon: METB N: Glucopyranose, 1,6-anhydro
Synon: METB N: Glucose, 1,6-anhydro
Synon: METB N: Glucose, 1,6-anhydro, beta-D-
Synon: METB N: Levoglucosan
Synon: METB CAS: 498-07-7
Synon: METB MAPMAN: 1,6-anhydroglucose
Synon: METB InChI: InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4-,5+,6-/m0/s1
Synon: METB InChIKey: TWNIBLMWSKIRAT-ZSNZIGRDSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, anhydride)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/854cdbea-d411-4b0d-9491-e4023fb91683.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H34O5Si3
MW: 378,684
CAS#: 7449-14-1
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 962
Num Peaks: 140
 70 30; 71 56; 72 91; 76 38; 77 43; 
 78 5; 79 10; 81 133; 82 12; 83 16; 
 85 58; 86 11; 87 27; 88 9; 89 38; 
 90 4; 91 5; 95 5; 97 22; 98 11; 
 99 45; 100 15; 101 188; 102 24; 103 315; 
 104 27; 105 25; 107 2; 109 16; 111 33; 
 112 6; 113 61; 114 9; 115 53; 116 106; 
 117 177; 118 22; 119 35; 120 4; 121 3; 
 125 6; 127 28; 129 392; 130 45; 131 117; 
 133 264; 134 34; 135 28; 136 3; 137 4; 
 139 4; 141 10; 142 55; 143 125; 144 18; 
 145 25; 150 10; 151 7; 152 12; 153 9; 
 155 61; 156 26; 157 31; 158 5; 159 24; 
 161 65; 162 7; 163 19; 164 3; 169 27; 
 170 13; 171 49; 172 8; 173 9; 174 8; 
 175 12; 177 31; 178 5; 179 3; 183 19; 
 184 2; 185 3; 187 5; 189 246; 190 54; 
 191 204; 192 33; 193 17; 194 2; 199 11; 
 200 4; 201 4; 204 1000; 205 199; 206 86; 
 207 13; 208 3; 215 13; 216 7; 217 862; 
 218 176; 219 74; 220 13; 221 11; 222 2; 
 227 2; 229 5; 230 6; 231 15; 232 5; 
 233 3; 234 2; 241 3; 242 7; 243 58; 
 244 16; 245 21; 246 6; 247 4; 255 16; 
 257 7; 259 6; 260 17; 261 9; 262 3; 
 265 1; 273 11; 274 9; 304 4; 305 7; 
 317 17; 318 5; 319 3; 331 1; 332 11; 
 333 135; 334 43; 335 22; 336 5; 345 10; 

Name: M000590_A172002-101-xxx_NA_517543,41_PRED_MDN35_FAME_Rhamnose (1MEOX) (4TMS) MP
Synon: MST N: Rhamnose (1MEOX) (4TMS) MP
Synon: RI: 517543,41
Synon: RI MDN35 FAME: PRED
Synon: MST: A172002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A172002-101-xxx_
Synon: MST SEL MASS: 117|160|364|277|321
Synon: METB: M000590_DL-_correct
Synon: METB N: (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
Synon: METB N: 6-deoxy-L-mannose
Synon: METB N: aldehydo-L-rhamnose
Synon: METB N: L-Mannomethylose
Synon: METB N: L-Rha
Synon: METB N: L-rhamnose
Synon: METB N: L-Rhamnose
Synon: METB N: Mannose, 6-deoxy-
Synon: METB N: Rhamnose
Synon: METB KEGG: C02991
Synon: METB InChI: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3
Synon: METB InChIKey: PNNNRSAQSRJVSB-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, deoxy)
Synon: METB: M000590_L-_preferred
Synon: METB N: (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
Synon: METB N: 6-deoxy-L-mannose
Synon: METB N: aldehydo-L-rhamnose
Synon: METB N: L-Mannomethylose
Synon: METB N: L-Rha
Synon: METB N: L-rhamnose
Synon: METB N: L-Rhamnose
Synon: METB N: Mannose, 6-deoxy-
Synon: METB N: Rhamnose
Synon: METB CAS: 3615-41-6
Synon: METB KEGG: C00507
Synon: METB MAPMAN: Rhamnose
Synon: METB InChI: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1
Synon: METB InChIKey: PNNNRSAQSRJVSB-BXKVDMCESA-N
Synon: METB CLASS: Sugar (Hexose, deoxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0d564ab2-a79e-4eb8-a447-14f5b3a6dc8d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H47NO5Si4
MW: 481,923
CAS#: NA
Comment: consensus spectrum of 15 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 963
Num Peaks: 134
 70 5; 71 9; 72 19; 76 9; 77 6; 
 79 5; 80 3; 81 2; 82 6; 84 4; 
 85 7; 86 7; 87 7; 88 3; 89 44; 
 90 5; 91 5; 98 3; 99 7; 100 30; 
 101 21; 102 11; 103 27; 104 3; 105 28; 
 106 3; 107 1; 108 3; 111 2; 112 3; 
 113 5; 114 16; 115 21; 116 10; 117 1000; 
 118 119; 119 50; 120 3; 126 2; 127 7; 
 128 7; 129 71; 130 24; 131 65; 132 11; 
 133 58; 134 9; 135 6; 140 2; 141 3; 
 142 7; 143 17; 144 3; 145 7; 146 2; 
 150 4; 151 2; 154 1; 155 2; 156 2; 
 157 3; 158 4; 159 2; 160 233; 161 80; 
 162 17; 163 15; 164 2; 171 3; 172 4; 
 173 5; 175 3; 177 3; 182 3; 183 2; 
 186 3; 188 3; 189 21; 190 6; 191 21; 
 192 4; 193 3; 200 2; 201 17; 202 4; 
 203 30; 204 27; 205 10; 206 4; 207 3; 
 212 1; 214 3; 215 3; 216 12; 217 26; 
 218 10; 219 46; 220 10; 221 9; 222 2; 
 228 6; 229 3; 230 3; 231 23; 232 9; 
 233 29; 234 15; 235 4; 244 6; 245 2; 
 246 5; 256 8; 260 7; 262 5; 271 3; 
 274 12; 275 4; 277 143; 278 39; 279 19; 
 280 4; 291 8; 292 2; 293 6; 294 2; 
 302 3; 305 7; 306 3; 321 35; 322 12; 
 323 6; 345 4; 364 7; 365 4; 

Name: M000141_A172003-101-xxx_NA_577300,12_TRUE_MDN35_FAME_Glyceraldehyde-3-phosphate (1MEOX) (3TMS) MP
Synon: MST N: Glyceraldehyde-3-phosphate (1MEOX) (3TMS) MP
Synon: RI: 577300,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A172003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A172003-101-xxx_
Synon: MST SEL MASS: 384|299|315|227|211
Synon: METB: M000141_D-_preferred
Synon: METB N: (2R)-2-Hydroxy-3-(phosphonooxy)-propanal
Synon: METB N: (2R)-2-hydroxy-3-oxopropyl dihydrogen phosphate
Synon: METB N: 2-hydroxy-3-(phosphonooxy)propanal
Synon: METB N: 2-hydroxy-3-oxopropyl dihydrogen phosphate
Synon: METB N: 3-phosphoglyceraldehyde
Synon: METB N: D-glyceraldehyde 3-phosphate
Synon: METB N: DL-Glyceraldehyde 3-phosphate free acid
Synon: METB N: DL-Glyceraldehyde 3-phosphate solution
Synon: METB N: DL-Glyceraldehyde-3-phosphate
Synon: METB N: DL-Glyleracdehyde 3-Phosphate
Synon: METB N: gliceraldehido-3-fosfato
Synon: METB N: glyceraldehyde 3-(dihydrogen phosphate)
Synon: METB N: glyceraldehyde 3-phosphate
Synon: METB N: Glyceraldehyde 3-phosphate
Synon: METB N: glyceraldehyde-3-phosphate
Synon: METB N: Glyceraldehyde-3-phosphate
Synon: METB N: Glycerinaldehyd-3-phosphat
Synon: METB N: Glyzerinaldehyd-3-phosphat
Synon: METB N: Propanal, 2,3-dihydroxy-
Synon: METB N: Propionaldehyde, 2,3-dihydroxy-
Synon: METB CAS: 591-57-1
Synon: METB KEGG: C00118
Synon: METB MAPMAN: Glyceraldehyde-3-P
Synon: METB InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1
Synon: METB InChIKey: LXJXRIRHZLFYRP-VKHMYHEASA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000141_DL-_correct
Synon: METB N: (2R)-2-Hydroxy-3-(phosphonooxy)-propanal
Synon: METB N: (2R)-2-hydroxy-3-oxopropyl dihydrogen phosphate
Synon: METB N: 2-hydroxy-3-(phosphonooxy)propanal
Synon: METB N: 2-hydroxy-3-oxopropyl dihydrogen phosphate
Synon: METB N: 3-phosphoglyceraldehyde
Synon: METB N: D-glyceraldehyde 3-phosphate
Synon: METB N: DL-Glyceraldehyde 3-phosphate free acid
Synon: METB N: DL-Glyceraldehyde 3-phosphate solution
Synon: METB N: DL-Glyceraldehyde-3-phosphate
Synon: METB N: DL-Glyleracdehyde 3-Phosphate
Synon: METB N: gliceraldehido-3-fosfato
Synon: METB N: glyceraldehyde 3-(dihydrogen phosphate)
Synon: METB N: glyceraldehyde 3-phosphate
Synon: METB N: Glyceraldehyde 3-phosphate
Synon: METB N: glyceraldehyde-3-phosphate
Synon: METB N: Glyceraldehyde-3-phosphate
Synon: METB N: Glycerinaldehyd-3-phosphat
Synon: METB N: Glyzerinaldehyd-3-phosphat
Synon: METB N: Propanal, 2,3-dihydroxy-
Synon: METB N: Propionaldehyde, 2,3-dihydroxy-
Synon: METB CAS: 142-10-9
Synon: METB KEGG: C00118
Synon: METB MAPMAN: Glyceraldehyde-3-P
Synon: METB InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)
Synon: METB InChIKey: LXJXRIRHZLFYRP-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f3766c44-5372-4b8f-8a9e-c4663e167f56.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H44NO7PSi4
MW: 517,850
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 964
Num Peaks: 213
 70 81; 71 38; 76 28; 77 78; 78 6; 
 79 21; 80 3; 82 3; 84 43; 85 55; 
 86 42; 87 32; 89 567; 90 52; 91 45; 
 92 5; 93 6; 96 4; 97 5; 98 34; 
 99 123; 100 58; 101 451; 102 68; 103 133; 
 104 25; 105 308; 106 36; 107 39; 108 4; 
 109 12; 110 4; 111 4; 112 41; 113 25; 
 114 55; 115 123; 116 148; 117 87; 119 87; 
 120 11; 121 61; 122 6; 123 25; 124 6; 
 126 50; 127 55; 128 166; 129 28; 130 23; 
 131 84; 133 646; 134 95; 135 261; 136 33; 
 137 107; 138 11; 139 14; 140 4; 142 514; 
 143 150; 144 48; 145 17; 150 6; 151 55; 
 152 6; 153 22; 154 3; 155 12; 158 524; 
 159 56; 160 704; 161 90; 162 33; 163 36; 
 165 30; 167 40; 168 5; 169 6; 173 111; 
 174 476; 175 68; 176 23; 177 19; 179 36; 
 181 145; 182 22; 183 55; 184 9; 185 4; 
 189 17; 191 67; 192 13; 193 95; 194 15; 
 195 190; 196 32; 197 66; 198 9; 199 5; 
 200 32; 201 6; 202 4; 205 16; 207 134; 
 208 28; 209 34; 211 1000; 212 181; 213 119; 
 214 13; 215 4; 216 4; 217 3; 218 2; 
 219 2; 221 10; 222 3; 223 7; 225 277; 
 226 48; 227 274; 228 44; 229 23; 230 3; 
 236 4; 237 5; 239 4; 240 7; 241 49; 
 242 13; 243 94; 244 15; 245 7; 253 137; 
 254 27; 255 31; 256 7; 257 9; 267 5; 
 268 4; 269 36; 270 8; 271 4; 278 18; 
 279 4; 280 3; 281 4; 283 34; 284 12; 
 285 65; 286 14; 287 8; 294 50; 295 11; 
 296 6; 297 4; 298 149; 299 938; 300 341; 
 301 177; 302 44; 303 8; 309 2; 310 8; 
 311 4; 312 5; 313 48; 314 21; 315 409; 
 316 106; 317 58; 318 11; 319 4; 325 3; 
 326 4; 328 519; 329 172; 330 89; 331 18; 
 332 5; 340 9; 341 311; 342 92; 343 44; 
 344 10; 345 3; 352 11; 353 4; 354 15; 
 355 7; 356 8; 357 114; 358 37; 359 18; 
 360 4; 368 46; 369 13; 370 6; 371 2; 
 372 11; 373 128; 374 39; 375 20; 376 5; 
 384 235; 385 94; 386 44; 387 10; 400 105; 
 401 37; 402 19; 415 5; 

Name: M000141_A172004-101-xxx_NA_567866,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 567866,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A172004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A172004-101-xxx_
Synon: MST SEL MASS: 384|299|315|227|211
Synon: METB: M000141_DL-_preferred
Synon: METB N: 2-hydroxy-3-(phosphonooxy)propanal
Synon: METB N: 2-hydroxy-3-oxopropyl dihydrogen phosphate
Synon: METB N: 3-phosphoglyceraldehyde
Synon: METB N: DL-Glyceraldehyde 3-phosphate free acid
Synon: METB N: DL-Glyceraldehyde 3-phosphate solution
Synon: METB N: DL-Glyceraldehyde-3-phosphate
Synon: METB N: DL-Glyleracdehyde 3-Phosphate
Synon: METB N: gliceraldehido-3-fosfato
Synon: METB N: glyceraldehyde 3-(dihydrogen phosphate)
Synon: METB N: glyceraldehyde 3-phosphate
Synon: METB N: Glyceraldehyde 3-phosphate
Synon: METB N: glyceraldehyde-3-phosphate
Synon: METB N: Glyceraldehyde-3-phosphate
Synon: METB N: Glycerinaldehyd-3-phosphat
Synon: METB N: Glyzerinaldehyd-3-phosphat
Synon: METB N: Propanal, 2,3-dihydroxy-
Synon: METB N: Propionaldehyde, 2,3-dihydroxy-
Synon: METB CAS: 142-10-9
Synon: METB KEGG: C00118
Synon: METB MAPMAN: Glyceraldehyde-3-P
Synon: METB InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)
Synon: METB InChIKey: LXJXRIRHZLFYRP-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/16a3b315-4fe3-435e-984a-f849c62be7f6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H34NO6PSi3
MW: 415,643
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 965
Num Peaks: 417
 70 167; 71 116; 72 146; 76 66; 77 429; 
 78 40; 79 96; 80 10; 81 5; 82 10; 
 83 20; 84 91; 85 116; 86 51; 87 45; 
 88 40; 89 919; 90 81; 91 91; 92 20; 
 93 25; 94 10; 95 10; 96 15; 97 20; 
 98 71; 99 56; 100 56; 101 278; 102 51; 
 103 545; 104 66; 105 192; 106 30; 107 51; 
 108 10; 109 25; 110 10; 111 10; 112 96; 
 113 40; 114 101; 115 152; 116 116; 117 81; 
 118 20; 119 96; 120 15; 121 71; 122 10; 
 123 40; 124 5; 125 10; 126 101; 127 96; 
 128 86; 129 51; 130 15; 131 86; 132 15; 
 133 732; 134 96; 135 303; 136 40; 137 152; 
 138 20; 139 25; 140 10; 141 15; 142 81; 
 143 66; 144 20; 145 30; 146 10; 150 15; 
 151 61; 152 25; 153 35; 154 10; 155 40; 
 156 10; 157 5; 158 667; 159 91; 160 51; 
 161 10; 162 5; 163 25; 164 10; 165 30; 
 166 15; 167 51; 168 10; 169 15; 170 5; 
 171 10; 172 5; 173 146; 174 616; 175 81; 
 176 20; 177 20; 178 15; 179 35; 180 10; 
 181 177; 182 35; 183 61; 184 15; 185 5; 
 186 5; 187 5; 189 15; 190 5; 191 61; 
 192 20; 193 81; 194 25; 195 141; 196 30; 
 197 76; 198 20; 199 10; 200 15; 201 10; 
 202 10; 203 5; 204 10; 205 15; 206 10; 
 207 111; 208 25; 209 30; 210 35; 211 1000; 
 212 202; 213 96; 214 15; 215 5; 216 5; 
 217 10; 218 5; 219 5; 220 5; 221 10; 
 222 10; 223 10; 224 10; 225 253; 226 56; 
 227 278; 228 51; 229 20; 230 5; 231 10; 
 232 5; 234 5; 235 5; 236 15; 237 15; 
 238 15; 239 10; 240 10; 241 157; 242 45; 
 243 61; 244 10; 245 5; 246 5; 247 5; 
 248 5; 249 10; 250 5; 251 10; 252 15; 
 253 86; 254 25; 255 15; 256 10; 257 45; 
 258 15; 259 5; 260 5; 262 5; 263 5; 
 265 10; 266 35; 267 10; 268 10; 269 30; 
 270 10; 271 10; 272 5; 273 5; 274 5; 
 275 5; 277 5; 278 15; 279 5; 280 5; 
 281 5; 282 5; 283 30; 284 20; 285 45; 
 286 10; 287 10; 289 5; 290 5; 292 5; 
 293 10; 294 45; 295 20; 296 10; 297 10; 
 298 116; 299 874; 300 273; 301 121; 302 25; 
 303 5; 304 5; 305 5; 306 5; 307 5; 
 308 5; 309 5; 310 15; 311 5; 312 10; 
 313 10; 314 20; 315 101; 316 35; 317 15; 
 318 10; 319 5; 320 5; 321 5; 322 5; 
 323 5; 324 5; 325 10; 326 10; 327 15; 
 328 56; 329 25; 330 10; 331 5; 332 5; 
 333 5; 334 5; 335 5; 336 5; 337 5; 
 338 5; 339 10; 340 10; 341 35; 342 20; 
 343 15; 344 5; 345 5; 346 5; 347 5; 
 348 5; 350 5; 351 5; 352 5; 353 20; 
 354 101; 355 56; 356 30; 357 40; 358 20; 
 359 10; 360 5; 361 5; 363 5; 365 5; 
 366 5; 367 5; 368 25; 369 20; 370 10; 
 371 5; 372 5; 373 10; 374 5; 375 5; 
 376 5; 377 5; 378 5; 379 5; 380 5; 
 381 5; 382 5; 383 30; 384 182; 385 232; 
 386 111; 387 40; 388 10; 389 5; 390 10; 
 391 10; 392 5; 393 5; 394 5; 395 5; 
 396 5; 397 5; 399 5; 400 5; 401 5; 
 404 5; 405 5; 407 5; 408 5; 409 5; 
 410 5; 413 5; 414 5; 415 15; 416 10; 
 417 10; 418 5; 419 5; 420 5; 422 5; 
 423 5; 425 5; 426 5; 427 5; 428 5; 
 431 5; 434 5; 435 5; 436 5; 437 5; 
 438 5; 439 5; 442 5; 443 5; 444 5; 
 445 5; 447 5; 448 5; 449 5; 451 5; 
 452 5; 456 5; 458 5; 461 5; 462 5; 
 465 5; 466 5; 467 5; 468 5; 470 5; 
 472 5; 474 5; 475 5; 476 5; 479 5; 
 481 5; 482 5; 483 5; 484 5; 485 5; 
 486 10; 487 5; 488 5; 489 5; 490 10; 
 491 5; 492 5; 493 5; 494 5; 495 5; 
 496 5; 497 5; 498 5; 499 10; 500 10; 
 501 5; 502 5; 503 5; 504 10; 505 5; 
 506 10; 507 10; 508 5; 509 5; 510 5; 
 511 5; 513 5; 514 5; 516 5; 517 5; 
 522 5; 523 5; 524 5; 526 5; 527 5; 
 528 5; 530 5; 533 5; 534 5; 535 5; 
 537 5; 539 5; 542 5; 543 5; 546 5; 
 547 5; 565 5; 

Name: M000000_A172005-101-xxx_NA_564764,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 564764,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A172005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A172005-101-xxx_
Synon: MST SEL MASS: 173|229|275|131|156
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b82eda90-1619-40f2-b9cd-dd7ab9e8a6b4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 966
Num Peaks: 40
 72 117; 76 160; 77 105; 83 322; 84 268; 
 86 23; 87 54; 90 270; 94 10; 113 40; 
 115 92; 116 245; 117 169; 128 72; 130 49; 
 131 221; 132 30; 133 299; 139 91; 140 74; 
 142 43; 144 39; 145 63; 146 22; 155 416; 
 156 749; 157 199; 158 172; 159 28; 160 61; 
 172 46; 173 1000; 174 151; 175 76; 185 16; 
 186 26; 229 114; 230 41; 255 34; 275 44; 

Name: M000592_A172006-101-xxx_NA_553368,06_TRUE_MDN35_FAME_Adipic acid, 2-amino- (3TMS)
Synon: MST N: Adipic acid, 2-amino- (3TMS)
Synon: RI: 553368,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A172006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A172006-101-xxx_
Synon: MST SEL MASS: 260|362|217|128|244
Synon: METB: M000592_DL-_correct
Synon: METB N: (2S)-2-aminohexanedioic acid
Synon: METB N: (S)-2-aminohexanedioic acid
Synon: METB N: 2-aminoadipic acid
Synon: METB N: 2-aminohexanedioic acid
Synon: METB N: Adipic acid, 2-amino-
Synon: METB N: alpha-aminoadipic acid
Synon: METB N: Hexanedioic acid, 2-amino-
Synon: METB N: L-2-Aminoadipate
Synon: METB N: L-2-aminoadipic acid
Synon: METB N: L-2-Aminohexanedioate
Synon: METB N: L-alpha-Aminoadipate
Synon: METB N: L-alpha-Aminoadipic acid
Synon: METB KEGG: C00956
Synon: METB InChI: InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
Synon: METB InChIKey: OYIFNHCXNCRBQI-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000592_L-_preferred
Synon: METB N: (2S)-2-aminohexanedioic acid
Synon: METB N: (S)-2-aminohexanedioic acid
Synon: METB N: 2-aminoadipic acid
Synon: METB N: 2-aminohexanedioic acid
Synon: METB N: Adipic acid, 2-amino-
Synon: METB N: alpha-aminoadipic acid
Synon: METB N: Hexanedioic acid, 2-amino-
Synon: METB N: L-2-Aminoadipate
Synon: METB N: L-2-aminoadipic acid
Synon: METB N: L-2-Aminohexanedioate
Synon: METB N: L-alpha-Aminoadipate
Synon: METB N: L-alpha-Aminoadipic acid
Synon: METB CAS: 1118-90-7
Synon: METB KEGG: C00956
Synon: METB InChI: InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
Synon: METB InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f1b8158c-40a4-447c-8b90-8a53e642358a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H35NO4Si3
MW: 377,700
CAS#: 66434-50-2
Comment: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 967
Num Peaks: 107
 70 42; 71 38; 76 47; 77 37; 80 25; 
 82 15; 84 21; 85 47; 86 37; 87 19; 
 88 12; 89 17; 94 5; 96 17; 97 15; 
 98 72; 99 38; 100 307; 101 57; 102 34; 
 105 10; 108 25; 109 7; 112 19; 114 34; 
 115 205; 116 80; 117 166; 118 25; 119 19; 
 126 16; 128 513; 129 397; 130 75; 131 116; 
 132 46; 133 113; 134 20; 135 13; 138 6; 
 141 5; 142 21; 143 19; 144 10; 145 15; 
 150 11; 151 10; 152 10; 154 65; 155 22; 
 156 22; 158 7; 159 8; 160 27; 161 11; 
 163 25; 164 6; 168 7; 170 83; 171 17; 
 172 33; 173 13; 174 29; 175 7; 176 5; 
 182 27; 183 6; 188 21; 200 5; 202 21; 
 203 51; 204 18; 205 26; 212 4; 216 12; 
 217 659; 218 199; 219 79; 220 15; 221 16; 
 228 24; 229 10; 231 4; 232 5; 242 5; 
 244 194; 245 42; 246 20; 260 1000; 261 227; 
 262 97; 263 14; 272 74; 273 17; 274 8; 
 288 21; 289 6; 291 19; 292 6; 334 13; 
 335 5; 362 50; 363 15; 364 8; 377 29; 
 378 12; 379 5; 

Name: M000572_A172007-101-xxx_NA_575884_TRUE_MDN35_FAME_Phenylpyruvic acid (2TMS)
Synon: MST N: Phenylpyruvic acid (2TMS)
Synon: RI: 575884
Synon: RI MDN35 FAME: TRUE
Synon: MST: A172007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A172007-101-xxx_
Synon: MST SEL MASS: 293|308|237|118|90
Synon: METB: M000572_no_preferred
Synon: METB N: 2-oxo-3-phenylpropanoic acid
Synon: METB N: 3-Phenyl-2-oxopropanoate
Synon: METB N: 3-phenyl-2-oxopropanoic acid
Synon: METB N: 3-PHENYLPYRUVIC ACID
Synon: METB N: alpha-Ketohydrocinnamic acid
Synon: METB N: alpha-oxo-benzenepropanoic acid
Synon: METB N: beta-phenylpyruvic acid
Synon: METB N: keto-Phenylpyruvate
Synon: METB N: keto-phenylpyruvic acid
Synon: METB N: Phenylbrenztraubensaeure
Synon: METB N: Phenylpyruvate
Synon: METB N: Phenylpyruvic acid
Synon: METB N: Pyruvic acid, 3-phenyl-
Synon: METB CAS: 156-06-9
Synon: METB KEGG: C00166
Synon: METB InChI: InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
Synon: METB InChIKey: BTNMPGBKDVTSJY-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6f49611b-d3f0-4eff-8a7f-edd368af9cfd.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H24O3Si2
MW: 308,521
CAS#: 69782-88-3
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 968
Num Peaks: 47
 70 112; 71 360; 72 177; 77 117; 84 128; 
 85 160; 87 63; 88 16; 89 439; 90 664; 
 91 127; 98 31; 99 35; 100 17; 102 120; 
 105 153; 115 141; 116 59; 118 417; 120 71; 
 130 22; 131 276; 132 59; 133 354; 134 44; 
 135 76; 143 17; 144 6; 145 62; 150 74; 
 159 23; 161 31; 173 16; 179 29; 203 8; 
 205 11; 209 12; 220 102; 230 12; 237 92; 
 265 40; 293 1000; 294 254; 295 94; 296 15; 
 308 71; 309 15; 

Name: M000000_A172008-101-xxx_NA_567846,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 567846,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A172008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A172008-101-xxx_
Synon: MST SEL MASS: 303|259|245|117|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/306a272a-e27d-4637-8ec1-0d3cfc742f47.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 969
Num Peaks: 37
 71 52; 72 104; 76 52; 83 52; 85 52; 
 87 52; 93 52; 102 35; 110 35; 117 394; 
 119 52; 128 52; 131 69; 133 86; 143 187; 
 155 52; 156 121; 157 69; 160 35; 165 69; 
 169 104; 173 86; 185 52; 192 35; 203 35; 
 215 35; 217 138; 219 35; 245 69; 257 35; 
 259 86; 303 1000; 304 204; 305 104; 306 35; 
 311 52; 341 17; 

Name: M000765_A172012-101-xxx_NA_572839,69_PRED_MDN35_FAME_Tetradecenoic acid methyl ester, 9-(Z)-, n-
Synon: MST N: Tetradecenoic acid methyl ester, 9-(Z)-, n-
Synon: RI: 572839,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A172012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A172012-101-xxx_
Synon: MST SEL MASS: 74|87|240|208|166
Synon: METB: M000765_n-_preferred
Synon: METB N: Myristoleic acid, methyl ester
Synon: METB N: Tetradecenoic acid methyl ester, 9-(Z)-
Synon: METB N: Tetradecenoic acid methyl ester, 9-(Z)-, n-
Synon: METB InChI: InChI=1S/C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h6-7H,3-5,8-14H2,1-2H3/b7-6-
Synon: METB InChIKey: RWIPSJUSVXDVPB-SREVYHEPSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e7d98eb9-c4c7-4420-952c-429dbeb4d6e6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H28O2
MW: 240,382
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 970
Num Peaks: 133
 70 327; 71 246; 72 72; 76 23; 77 178; 
 78 65; 79 363; 80 135; 81 756; 82 485; 
 83 889; 84 797; 85 181; 86 45; 87 1000; 
 88 86; 89 7; 90 9; 91 70; 92 23; 
 93 122; 94 120; 95 515; 96 736; 97 695; 
 98 625; 99 108; 100 34; 101 169; 102 11; 
 103 2; 104 5; 105 34; 106 29; 107 59; 
 108 77; 109 266; 110 359; 111 289; 112 104; 
 113 106; 114 93; 115 117; 116 14; 117 16; 
 118 7; 119 84; 120 29; 121 93; 122 72; 
 123 316; 124 354; 125 151; 126 41; 127 90; 
 128 61; 129 43; 130 25; 131 5; 132 7; 
 133 59; 134 34; 135 41; 136 32; 137 158; 
 138 88; 139 36; 140 16; 141 61; 142 5; 
 143 43; 144 2; 145 7; 146 11; 150 34; 
 151 97; 152 72; 153 11; 154 5; 155 9; 
 156 7; 157 9; 158 9; 161 38; 162 7; 
 163 9; 164 113; 165 95; 166 275; 167 65; 
 168 5; 169 2; 170 5; 171 2; 172 11; 
 173 2; 175 2; 177 5; 178 7; 179 34; 
 180 20; 181 2; 183 7; 184 2; 185 2; 
 188 5; 190 47; 191 29; 192 5; 193 11; 
 197 25; 198 5; 199 5; 202 2; 204 2; 
 205 5; 206 7; 207 34; 208 257; 209 212; 
 210 29; 211 9; 217 2; 221 7; 222 5; 
 224 2; 239 5; 240 45; 241 5; 281 2; 
 299 7; 318 2; 327 2; 

Name: M000468_A172014-101-xxx_NA_589301,94_TRUE_MDN35_FAME_Glutaric acid, 3-oxo- (1MEOX) (3TMS)
Synon: MST N: Glutaric acid, 3-oxo- (1MEOX) (3TMS)
Synon: RI: 589301,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A172014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A172014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000468_no_preferred
Synon: METB N: 1,3-Dicarboxyacetone
Synon: METB N: 3-Oxopentanedioicacid
Synon: METB N: beta-Ketoglutaric acid
Synon: METB N: Glutaric acid, 3-oxo-
Synon: METB CAS: 542-05-2
Synon: METB MAPMAN: 3-Oxoglutarate
Synon: METB InChI: InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)
Synon: METB InChIKey: OXTNCQMOKLOUAM-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a9815414-ff9c-4d18-9eca-c19072e8e9be.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H33NO5Si3
MW: 391,683
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 971
Num Peaks: 293
 70 67; 71 45; 72 297; 76 77; 77 61; 
 80 86; 81 230; 82 60; 83 46; 84 144; 
 85 65; 86 51; 88 49; 89 737; 90 69; 
 91 46; 92 4; 93 8; 94 14; 95 13; 
 96 20; 97 51; 98 102; 99 115; 100 101; 
 101 92; 102 121; 103 122; 104 26; 105 35; 
 106 5; 107 4; 108 36; 109 22; 110 60; 
 111 63; 112 92; 113 42; 114 28; 115 79; 
 116 156; 117 175; 118 32; 119 43; 120 6; 
 121 2; 122 5; 123 3; 124 21; 125 18; 
 126 103; 127 41; 128 22; 129 183; 130 50; 
 131 223; 132 47; 133 416; 134 63; 135 38; 
 136 5; 137 3; 138 6; 139 1000; 140 174; 
 141 39; 142 146; 143 173; 144 41; 145 19; 
 146 25; 150 28; 151 11; 152 8; 153 6; 
 154 48; 155 13; 156 33; 157 36; 158 42; 
 159 31; 160 9; 161 32; 162 34; 163 106; 
 164 19; 165 12; 166 3; 167 2; 168 13; 
 169 14; 170 522; 171 114; 172 109; 173 58; 
 174 25; 175 10; 176 7; 177 16; 178 5; 
 179 3; 180 42; 181 8; 182 36; 183 16; 
 184 20; 185 6; 186 22; 187 8; 188 22; 
 189 73; 190 23; 191 22; 192 5; 193 3; 
 194 1; 195 2; 196 5; 197 120; 198 96; 
 199 20; 200 37; 201 39; 202 20; 203 7; 
 204 132; 205 42; 206 18; 207 9; 208 2; 
 209 1; 210 2; 211 1; 212 5; 213 11; 
 214 135; 215 40; 216 19; 217 21; 218 10; 
 219 29; 220 35; 221 28; 222 9; 223 4; 
 224 1; 225 1; 226 8; 227 6; 228 269; 
 229 240; 230 84; 231 29; 232 19; 233 6; 
 234 2; 235 6; 236 2; 237 1; 238 1; 
 240 4; 241 5; 242 28; 243 13; 244 40; 
 245 17; 246 13; 247 6; 248 3; 249 1; 
 250 1; 251 1; 252 1; 254 2; 255 3; 
 256 29; 257 11; 258 8; 259 3; 260 254; 
 261 59; 262 27; 263 5; 264 1; 268 0; 
 269 1; 270 69; 271 18; 272 32; 273 8; 
 274 6; 275 3; 276 1; 277 1; 278 1; 
 279 0; 284 0; 286 20; 287 8; 288 7; 
 289 3; 290 2; 291 1; 292 1; 293 1; 
 294 1; 296 0; 297 0; 299 0; 300 3; 
 301 122; 302 38; 303 24; 304 11; 305 4; 
 306 2; 307 1; 308 1; 309 1; 310 1; 
 311 1; 313 1; 314 1; 315 1; 316 5; 
 317 4; 318 6; 319 3; 320 1; 321 1; 
 322 1; 323 1; 324 1; 325 1; 326 1; 
 327 1; 328 1; 329 1; 330 3; 331 2; 
 332 3; 333 2; 334 3; 335 2; 336 1; 
 337 1; 338 1; 340 1; 341 1; 342 1; 
 343 1; 344 10; 345 11; 346 22; 347 9; 
 348 5; 349 2; 350 1; 351 1; 353 0; 
 355 0; 357 0; 358 1; 359 1; 360 26; 
 361 13; 362 6; 363 1; 365 0; 366 0; 
 368 0; 375 2; 376 59; 377 23; 378 11; 
 379 2; 380 1; 382 0; 384 0; 385 0; 
 387 0; 390 7; 391 207; 392 73; 393 36; 
 394 9; 395 2; 396 0; 398 0; 401 0; 
 402 0; 417 0; 559 0; 

Name: M000155_A173001-101-xxx_NA_503667,69_PRED_MDN35_FAME_Ribitol (5TMS)
Synon: MST N: Ribitol (5TMS)
Synon: RI: 503667,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A173001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A173001-101-xxx_
Synon: MST SEL MASS: 319|307|422|217|205
Synon: METB: M000155_D-_preferred
Synon: METB N: Adonitol
Synon: METB N: D-Adonitol
Synon: METB N: D-ribitol
Synon: METB N: meso-ribitol
Synon: METB N: Ribitol
Synon: METB CAS: 488-81-3
Synon: METB KEGG: C00121
Synon: METB MAPMAN: ribitol
Synon: METB InChI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
Synon: METB InChIKey: HEBKCHPVOIAQTA-ZXFHETKHSA-N
Synon: METB CLASS: Polyol (Pentitol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/507d17f8-ddec-4560-919b-b7d729ece611.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C20H52O5Si5
MW: 513,052
CAS#: 32381-53-6
Comment: consensus spectrum of 19 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 977
Num Peaks: 94
 71 12; 76 12; 81 25; 83 16; 85 13; 
 87 22; 88 19; 89 88; 90 9; 99 14; 
 101 78; 102 16; 103 872; 104 81; 105 40; 
 111 9; 113 20; 115 22; 116 38; 117 348; 
 118 37; 119 34; 127 8; 129 456; 130 54; 
 131 115; 132 18; 133 234; 134 34; 135 21; 
 141 4; 142 7; 143 36; 144 6; 145 14; 
 150 12; 151 5; 155 19; 157 82; 158 15; 
 159 11; 161 13; 163 20; 169 4; 170 9; 
 171 10; 173 4; 175 26; 176 5; 177 14; 
 189 231; 190 48; 191 97; 192 16; 193 8; 
 201 5; 203 57; 204 183; 205 450; 206 93; 
 207 51; 208 8; 217 1000; 218 261; 219 102; 
 220 17; 221 36; 222 8; 229 31; 230 8; 
 231 7; 243 72; 244 17; 245 10; 277 57; 
 278 21; 279 10; 291 17; 292 5; 305 7; 
 306 14; 307 170; 308 50; 309 25; 317 28; 
 318 12; 319 292; 320 86; 321 41; 322 7; 
 332 53; 333 17; 334 7; 422 14; 

Name: M000591_A173002-101-xxx_NA_522432,03_TRUE_MDN35_FAME_Fucose (1MEOX) (4TMS) MP
Synon: MST N: Fucose (1MEOX) (4TMS) MP
Synon: RI: 522432,03
Synon: RI MDN35 FAME: TRUE
Synon: MST: A173002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A173002-101-xxx_
Synon: MST SEL MASS: 117|160|364|277|321
Synon: METB: M000591_DL-_correct
Synon: METB N: (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
Synon: METB N: 6-deoxy-D-galactopyranose
Synon: METB N: 6-Deoxy-D-Galactopyranose
Synon: METB N: 6-Deoxy-D-galactose
Synon: METB N: D-(+)-Fucose
Synon: METB N: D-fucopyranose
Synon: METB N: D-Fucose
Synon: METB N: Fucose
Synon: METB N: Galactose, 6-deoxy-
Synon: METB KEGG: C02991
Synon: METB InChI: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3
Synon: METB InChIKey: PNNNRSAQSRJVSB-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, deoxy)
Synon: METB: M000591_D-(+)-_preferred
Synon: METB N: (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
Synon: METB N: 6-deoxy-D-galactopyranose
Synon: METB N: 6-Deoxy-D-Galactopyranose
Synon: METB N: 6-Deoxy-D-galactose
Synon: METB N: D-(+)-Fucose
Synon: METB N: D-fucopyranose
Synon: METB N: D-Fucose
Synon: METB N: Fucose
Synon: METB N: Galactose, 6-deoxy-
Synon: METB CAS: 3615-37-0
Synon: METB KEGG: C00382
Synon: METB MAPMAN: Fucose
Synon: METB InChI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1
Synon: METB InChIKey: SHZGCJCMOBCMKK-SVZMEOIVSA-N
Synon: METB CLASS: Sugar (Hexose, deoxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c0e84c2a-e74a-4c26-8911-da40b6eb6821.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H47NO5Si4
MW: 481,923
CAS#: 56196-05-5
Comment: consensus spectrum of 18 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 978
Num Peaks: 126
 70 5; 71 5; 72 21; 76 9; 77 6; 
 82 5; 83 7; 84 5; 85 7; 86 8; 
 87 7; 88 3; 89 45; 90 4; 91 2; 
 98 2; 99 5; 100 25; 101 22; 102 13; 
 103 36; 104 4; 105 32; 106 3; 111 2; 
 112 2; 113 3; 114 15; 115 20; 116 10; 
 117 1000; 118 110; 119 46; 120 3; 126 2; 
 127 5; 128 5; 129 68; 130 21; 131 64; 
 132 10; 133 61; 134 8; 135 5; 140 1; 
 141 3; 142 5; 143 18; 144 3; 145 7; 
 146 2; 150 2; 151 1; 155 2; 156 2; 
 157 4; 158 6; 159 3; 160 141; 161 55; 
 162 11; 163 11; 164 2; 171 3; 172 4; 
 173 4; 174 7; 175 2; 177 2; 182 2; 
 186 2; 188 1; 189 17; 190 7; 191 22; 
 192 4; 193 2; 200 1; 201 11; 202 2; 
 203 18; 204 22; 205 11; 206 2; 207 2; 
 212 1; 214 2; 215 1; 216 7; 217 27; 
 218 8; 219 40; 220 8; 221 8; 222 1; 
 228 3; 229 2; 230 2; 231 22; 232 7; 
 233 21; 234 8; 235 3; 244 5; 245 7; 
 246 11; 256 2; 262 4; 270 1; 274 5; 
 275 2; 277 70; 278 20; 279 10; 280 2; 
 291 5; 292 1; 293 4; 294 1; 305 4; 
 306 2; 318 3; 321 22; 322 7; 323 4; 
 364 2; 

Name: M000590_A173003-101-xxx_NA_570616,31_PRED_MDN35_FAME_Rhamnose (1MEOX) (4TMS) BP
Synon: MST N: Rhamnose (1MEOX) (4TMS) BP
Synon: RI: 570616,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A173003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A173003-101-xxx_
Synon: MST SEL MASS: 117|160|364|277|321
Synon: METB: M000590_DL-_correct
Synon: METB N: (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
Synon: METB N: 6-deoxy-L-mannose
Synon: METB N: aldehydo-L-rhamnose
Synon: METB N: L-Mannomethylose
Synon: METB N: L-Rha
Synon: METB N: L-rhamnose
Synon: METB N: L-Rhamnose
Synon: METB N: Mannose, 6-deoxy-
Synon: METB N: Rhamnose
Synon: METB KEGG: C02991
Synon: METB InChI: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3
Synon: METB InChIKey: PNNNRSAQSRJVSB-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, deoxy)
Synon: METB: M000590_L-_preferred
Synon: METB N: (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
Synon: METB N: 6-deoxy-L-mannose
Synon: METB N: aldehydo-L-rhamnose
Synon: METB N: L-Mannomethylose
Synon: METB N: L-Rha
Synon: METB N: L-rhamnose
Synon: METB N: L-Rhamnose
Synon: METB N: Mannose, 6-deoxy-
Synon: METB N: Rhamnose
Synon: METB CAS: 3615-41-6
Synon: METB KEGG: C00507
Synon: METB MAPMAN: Rhamnose
Synon: METB InChI: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1
Synon: METB InChIKey: PNNNRSAQSRJVSB-BXKVDMCESA-N
Synon: METB CLASS: Sugar (Hexose, deoxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e21865ef-a7b8-4bd3-8e41-d370fb1365da.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H47NO5Si4
MW: 481,923
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 979
Num Peaks: 122
 70 4; 71 4; 72 19; 76 8; 77 6; 
 81 3; 82 3; 84 4; 85 7; 86 3; 
 87 6; 88 3; 89 50; 90 5; 91 4; 
 99 5; 100 34; 101 19; 102 13; 103 66; 
 104 6; 105 18; 106 2; 111 2; 113 4; 
 114 5; 115 15; 117 1000; 118 113; 119 48; 
 120 3; 126 2; 127 4; 128 3; 129 67; 
 130 21; 131 56; 132 8; 133 75; 134 10; 
 135 5; 141 2; 142 3; 143 24; 144 4; 
 145 4; 150 2; 151 1; 155 2; 157 2; 
 158 3; 160 210; 161 74; 162 14; 163 12; 
 164 2; 165 2; 171 6; 172 4; 173 4; 
 174 4; 175 3; 177 6; 180 1; 182 2; 
 186 2; 188 2; 189 20; 190 5; 191 17; 
 192 3; 193 5; 200 2; 201 12; 202 3; 
 203 18; 204 23; 205 17; 206 4; 207 5; 
 214 4; 215 1; 216 2; 217 19; 218 6; 
 219 43; 220 9; 221 9; 222 2; 228 1; 
 230 2; 231 18; 232 6; 233 38; 234 10; 
 235 6; 236 1; 243 1; 244 3; 245 2; 
 246 2; 254 2; 262 2; 270 3; 274 3; 
 275 2; 277 81; 278 22; 279 11; 280 2; 
 291 5; 292 1; 293 3; 302 1; 305 3; 
 306 1; 307 2; 321 27; 322 9; 323 4; 
 337 4; 338 1; 

Name: M000141_A173004-101-xxx_NA_571906,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 571906,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A173004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A173004-101-xxx_
Synon: MST SEL MASS: 384|299|315|328|211
Synon: METB: M000141_DL-_preferred
Synon: METB N: 2-hydroxy-3-(phosphonooxy)propanal
Synon: METB N: 2-hydroxy-3-oxopropyl dihydrogen phosphate
Synon: METB N: 3-phosphoglyceraldehyde
Synon: METB N: DL-Glyceraldehyde 3-phosphate free acid
Synon: METB N: DL-Glyceraldehyde 3-phosphate solution
Synon: METB N: DL-Glyceraldehyde-3-phosphate
Synon: METB N: DL-Glyleracdehyde 3-Phosphate
Synon: METB N: gliceraldehido-3-fosfato
Synon: METB N: glyceraldehyde 3-(dihydrogen phosphate)
Synon: METB N: glyceraldehyde 3-phosphate
Synon: METB N: Glyceraldehyde 3-phosphate
Synon: METB N: glyceraldehyde-3-phosphate
Synon: METB N: Glyceraldehyde-3-phosphate
Synon: METB N: Glycerinaldehyd-3-phosphat
Synon: METB N: Glyzerinaldehyd-3-phosphat
Synon: METB N: Propanal, 2,3-dihydroxy-
Synon: METB N: Propionaldehyde, 2,3-dihydroxy-
Synon: METB CAS: 142-10-9
Synon: METB KEGG: C00118
Synon: METB MAPMAN: Glyceraldehyde-3-P
Synon: METB InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)
Synon: METB InChIKey: LXJXRIRHZLFYRP-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f041c694-88c6-43fb-aea0-0036f4f0eb8e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H34NO6PSi3
MW: 415,643
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 980
Num Peaks: 208
 70 99; 71 52; 72 183; 76 38; 77 254; 
 78 19; 79 52; 83 5; 84 56; 85 61; 
 86 47; 87 38; 88 23; 89 498; 90 56; 
 91 66; 92 9; 93 14; 94 5; 95 5; 
 96 9; 97 5; 98 47; 99 122; 100 56; 
 101 432; 102 66; 103 155; 104 28; 105 305; 
 106 42; 107 56; 108 5; 109 19; 111 5; 
 112 33; 113 23; 114 42; 115 136; 116 131; 
 117 85; 118 14; 119 94; 120 14; 121 75; 
 122 5; 123 33; 124 5; 125 5; 126 38; 
 127 42; 128 146; 129 23; 130 19; 131 70; 
 132 19; 133 700; 134 99; 135 305; 136 33; 
 137 136; 138 14; 139 19; 140 5; 141 9; 
 142 404; 143 122; 144 42; 145 14; 146 5; 
 150 9; 151 56; 152 5; 153 19; 155 14; 
 158 399; 159 52; 160 577; 161 70; 162 23; 
 163 23; 164 5; 165 28; 166 5; 167 42; 
 168 5; 169 5; 172 9; 173 70; 174 315; 
 175 47; 176 14; 177 19; 178 5; 179 33; 
 180 9; 181 169; 182 28; 183 56; 184 14; 
 185 5; 189 14; 190 5; 191 61; 192 14; 
 193 80; 194 19; 195 174; 196 33; 197 61; 
 198 9; 199 5; 200 23; 201 5; 202 5; 
 205 14; 206 5; 207 113; 208 23; 209 28; 
 210 33; 211 1000; 212 174; 213 99; 214 9; 
 217 5; 221 5; 223 5; 224 5; 225 188; 
 226 38; 227 150; 228 23; 229 14; 237 5; 
 240 9; 241 28; 242 9; 243 56; 244 9; 
 245 5; 252 5; 253 94; 254 23; 255 23; 
 256 5; 257 5; 269 23; 270 5; 278 9; 
 279 5; 283 19; 284 14; 285 42; 286 9; 
 287 5; 294 28; 295 5; 296 5; 297 5; 
 298 136; 299 883; 300 277; 301 127; 302 23; 
 303 5; 310 5; 311 5; 312 5; 313 33; 
 314 33; 315 254; 316 75; 317 38; 318 5; 
 327 33; 328 399; 329 127; 330 61; 331 9; 
 340 19; 341 183; 342 89; 343 42; 344 9; 
 352 5; 353 5; 356 9; 357 66; 358 33; 
 359 14; 360 5; 368 19; 369 9; 370 5; 
 372 14; 373 85; 374 33; 375 14; 383 14; 
 384 127; 385 52; 386 23; 387 5; 399 5; 
 400 66; 401 23; 402 9; 

Name: M000000_A173005-101-xxx_NA_572913,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 572913,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A173005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A173005-101-xxx_
Synon: MST SEL MASS: 303|272|259|217|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5f691486-efd2-4e4b-bb85-2e171e3a7a6b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 981
Num Peaks: 75
 70 38; 71 76; 72 171; 76 86; 77 76; 
 78 38; 81 57; 83 67; 84 86; 85 67; 
 86 76; 87 86; 89 352; 93 38; 95 38; 
 96 48; 97 86; 99 95; 101 324; 102 76; 
 103 1000; 104 105; 105 38; 113 105; 115 267; 
 116 105; 117 638; 118 57; 119 95; 129 552; 
 130 86; 131 229; 133 629; 134 76; 135 57; 
 141 67; 143 390; 144 48; 145 67; 155 38; 
 157 210; 158 48; 159 48; 163 48; 169 410; 
 170 48; 172 86; 174 48; 183 57; 185 57; 
 186 171; 187 48; 189 95; 191 124; 201 124; 
 203 67; 205 95; 207 38; 217 705; 218 210; 
 219 105; 231 76; 243 86; 257 67; 259 210; 
 260 57; 271 57; 272 248; 273 76; 274 38; 
 277 76; 303 581; 304 124; 305 48; 349 48; 

Name: M000000_A173008-101-xxx_NA_576445,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 576445,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A173008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A173008-101-xxx_
Synon: MST SEL MASS: 173|156|229|131|100
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e2140704-ba46-4224-92dd-b4a38c217575.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 982
Num Peaks: 36
 83 232; 84 105; 90 58; 100 81; 113 23; 
 114 35; 115 35; 116 47; 117 23; 128 105; 
 129 23; 131 139; 132 23; 133 47; 139 35; 
 140 35; 145 47; 156 1000; 157 139; 158 47; 
 171 23; 173 860; 174 105; 175 35; 185 23; 
 203 23; 204 12; 218 35; 227 23; 229 105; 
 230 47; 231 12; 245 12; 258 12; 290 35; 
 319 23; 

Name: M000599_A173009-101-xxx_NA_489255,38_PRED_MDN35_FAME_Tetradecanoic acid methyl ester (FAME MIX)
Synon: MST N: Tetradecanoic acid methyl ester (FAME MIX)
Synon: RI: 489255,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A173009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A173009-101-xxx_
Synon: MST SEL MASS: 242|199|74|87|143
Synon: METB: M000599_n-_preferred
Synon: METB N: C14acidMeO
Synon: METB N: methyl tetradecanoate
Synon: METB N: Methyl tetradecanoate
Synon: METB N: myristic acid ME (C14:0)
Synon: METB N: Myristic acid methyl ester
Synon: METB N: Tetradecanoic acid methyl ester
Synon: METB N: Tetradecanoic acid methyl ester (FAME MIX)
Synon: METB N: Tetradecanoic acid methyl ester, n-
Synon: METB CAS: 124-10-7
Synon: METB InChI: InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3
Synon: METB InChIKey: ZAZKJZBWRNNLDS-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f205a716-b088-445e-981a-7037783c0147.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H30O2
MW: 242,398
CAS#: 124-10-7
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 983
Num Peaks: 89
 70 35; 71 69; 72 7; 76 15; 77 8; 
 78 2; 79 19; 80 4; 81 34; 82 14; 
 83 108; 84 49; 85 32; 86 5; 87 1000; 
 88 86; 89 7; 91 3; 93 11; 94 3; 
 95 23; 96 10; 97 73; 98 36; 99 8; 
 100 4; 101 93; 102 9; 103 1; 107 5; 
 108 1; 109 11; 110 5; 111 25; 112 8; 
 113 4; 115 27; 116 10; 121 5; 123 5; 
 124 3; 125 11; 126 2; 127 2; 128 1; 
 129 79; 130 16; 131 1; 135 3; 136 1; 
 137 2; 138 2; 139 4; 140 1; 141 1; 
 142 3; 143 227; 144 23; 145 1; 151 0; 
 153 1; 157 50; 158 6; 159 1; 163 1; 
 166 2; 167 1; 168 3; 169 1; 171 19; 
 172 3; 181 1; 185 42; 186 6; 191 1; 
 192 0; 199 135; 200 18; 201 2; 210 1; 
 211 57; 212 9; 213 27; 214 4; 242 39; 
 243 6; 244 1; 403 0; 412 0; 

Name: M000981_A173010-101-xxx_NA_582620_TRUE_MDN35_FAME_Benzoic acid, 2,3-dihydroxy- (3TMS)
Synon: MST N: Benzoic acid, 2,3-dihydroxy- (3TMS)
Synon: RI: 582620
Synon: RI MDN35 FAME: TRUE
Synon: MST: A173010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A173010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000981_NA_correct
Synon: METB N: 2,3 DHB
Synon: METB N: 2,3-dihydroxybenzoic acid
Synon: METB N: 2,3-Dihydroxybenzoic acid
Synon: METB N: 2,3-DIHYDROXY-BENZOIC ACID
Synon: METB N: 2-pyrocatechuic acid
Synon: METB N: 3-hydroxysalicylic acid
Synon: METB N: Benzoic acid, 2,3-dihydroxy-
Synon: METB N: catechol-3-carboxylic acid
Synon: METB N: DOBK
Synon: METB N: o-pyrocatechuic acid
Synon: METB N: pyrocatechuic acid
Synon: METB CAS: 303-38-8
Synon: METB KEGG: C00196
Synon: METB InChI: InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
Synon: METB InChIKey: GLDQAMYCGOIJDV-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cbef5d58-49c8-4d48-b7fb-76a10530ce4e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H30O4Si3
MW: 370,664
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 984
Num Peaks: 293
 70 41; 71 58; 72 97; 76 46; 77 150; 
 78 45; 79 86; 80 11; 81 52; 82 13; 
 83 247; 84 47; 85 51; 86 7; 87 320; 
 88 37; 89 88; 90 20; 91 147; 92 28; 
 93 97; 94 16; 95 55; 96 13; 97 34; 
 98 32; 99 17; 100 3; 101 39; 102 17; 
 103 102; 104 36; 105 277; 106 33; 107 146; 
 108 20; 109 93; 110 14; 111 25; 112 6; 
 113 10; 114 2; 115 75; 116 15; 117 62; 
 118 17; 119 119; 120 20; 121 52; 122 18; 
 123 44; 124 7; 125 10; 126 19; 127 10; 
 128 8; 129 41; 130 8; 131 104; 132 19; 
 133 304; 134 49; 135 111; 136 33; 137 537; 
 138 74; 139 31; 140 3; 141 6; 142 1; 
 143 70; 144 9; 145 17; 146 4; 150 23; 
 151 58; 152 9; 153 9; 154 2; 155 3; 
 156 1; 157 18; 158 2; 159 7; 160 5; 
 161 18; 162 8; 163 67; 164 26; 165 108; 
 166 27; 167 13; 168 3; 169 2; 170 1; 
 171 6; 172 1; 173 2; 174 1; 175 9; 
 176 5; 177 23; 178 9; 179 37; 180 9; 
 181 23; 182 5; 183 4; 184 1; 185 7; 
 186 1; 187 2; 188 1; 189 8; 190 5; 
 191 114; 192 26; 193 1000; 194 159; 195 166; 
 196 37; 197 17; 198 3; 199 25; 200 4; 
 201 1; 202 0; 203 3; 204 1; 205 10; 
 206 3; 207 66; 208 15; 209 27; 210 7; 
 211 31; 212 6; 213 6; 214 1; 215 1; 
 216 0; 217 1; 218 0; 219 3; 220 2; 
 221 6; 222 3; 223 143; 224 35; 225 21; 
 226 4; 227 1; 228 0; 229 0; 231 1; 
 232 0; 233 3; 234 1; 235 3; 236 1; 
 237 21; 238 6; 239 5; 240 2; 241 1; 
 242 4; 243 1; 244 0; 245 1; 246 0; 
 247 5; 248 3; 249 270; 250 74; 251 39; 
 252 8; 253 10; 254 4; 255 2; 256 1; 
 257 1; 258 1; 259 1; 260 1; 261 3; 
 262 1; 263 12; 264 6; 265 119; 266 33; 
 267 108; 268 27; 269 13; 270 2; 271 1; 
 272 0; 273 0; 274 0; 276 0; 277 0; 
 278 0; 279 3; 280 2; 281 12; 282 15; 
 283 6; 284 2; 285 1; 286 0; 287 0; 
 288 0; 289 0; 290 0; 291 1; 293 0; 
 295 1; 296 1; 297 3; 298 2; 299 1; 
 300 1; 301 1; 302 1; 303 1; 304 1; 
 305 1; 306 1; 307 1; 308 1; 309 1; 
 310 1; 311 1; 312 1; 313 1; 314 1; 
 315 1; 316 1; 317 1; 318 1; 319 1; 
 320 1; 321 1; 322 1; 323 1; 324 1; 
 325 1; 326 1; 327 1; 328 1; 329 1; 
 330 1; 331 1; 332 1; 333 0; 334 0; 
 335 0; 336 0; 337 0; 338 0; 339 1; 
 340 1; 341 0; 343 0; 346 0; 351 0; 
 352 1; 353 9; 355 848; 356 319; 357 177; 
 358 44; 359 12; 360 2; 361 1; 363 0; 
 365 0; 369 0; 370 5; 371 2; 372 1; 
 377 0; 380 0; 381 0; 392 0; 393 0; 
 394 0; 410 0; 446 0; 448 0; 464 0; 
 501 0; 565 0; 567 0; 

Name: M000172_A173011-101-xxx_NA_636515,06_TRUE_MDN35_FAME_Benzene, hexachloro-
Synon: MST N: Benzene, hexachloro-
Synon: RI: 636515,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A173011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A173011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000172_no_correct
Synon: METB N: 1,2,3,4,5,6-hexachlorobenzene
Synon: METB N: B000151
Synon: METB N: Benzene, hexachloro-
Synon: METB N: HCB
Synon: METB N: Hexachlorbenzol
Synon: METB N: hexachlorobenzene
Synon: METB N: Hexachlorobenzene
Synon: METB N: perchlorobenzene
Synon: METB N: phenyl perchloryl
Synon: METB CAS: 118-74-1
Synon: METB KEGG: C11042
Synon: METB MAPMAN: Hexachlorobenzene
Synon: METB InChI: InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
Synon: METB InChIKey: CKAPSXZOOQJIBF-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ed10adc2-a7a7-431f-96d9-bec65f8d2c6a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C6Cl6
MW: 284,780
CAS#: 118-74-1
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 985
Num Peaks: 217
 70 12; 71 677; 72 366; 81 0; 82 64; 
 83 148; 84 52; 85 56; 86 6; 89 7; 
 90 15; 94 109; 95 322; 96 98; 97 112; 
 98 18; 100 2; 101 3; 106 320; 107 789; 
 108 295; 109 235; 110 43; 111 3; 117 12; 
 118 267; 119 37; 120 171; 121 14; 122 26; 
 124 5; 125 7; 130 108; 131 10; 132 62; 
 133 9; 134 8; 140 1; 141 136; 142 862; 
 143 231; 144 498; 145 69; 146 79; 153 12; 
 155 17; 156 5; 157 6; 158 4; 159 2; 
 160 1; 165 35; 166 2; 167 39; 168 2; 
 169 8; 170 3; 171 2; 173 1; 177 208; 
 178 27; 179 200; 180 26; 181 64; 182 9; 
 183 8; 188 25; 190 31; 192 18; 193 4; 
 194 4; 195 1; 205 3; 206 1; 208 2; 
 209 1; 212 210; 213 35; 214 274; 215 40; 
 216 128; 217 18; 218 28; 219 7; 220 3; 
 222 2; 229 5; 230 2; 231 2; 232 2; 
 234 1; 235 5; 237 12; 239 4; 244 1; 
 245 2; 247 244; 248 72; 249 375; 250 100; 
 251 244; 252 66; 253 76; 254 19; 255 14; 
 256 2; 257 4; 258 1; 259 1; 263 1; 
 264 2; 265 1; 267 2; 268 3; 273 2; 
 280 4; 281 34; 282 530; 283 106; 284 1000; 
 285 126; 286 799; 287 79; 288 338; 289 34; 
 290 81; 291 6; 292 10; 301 0; 306 2; 
 307 2; 310 1; 318 1; 319 1; 321 1; 
 323 1; 324 1; 333 2; 334 1; 336 1; 
 340 2; 342 1; 343 0; 353 1; 355 1; 
 357 2; 360 2; 364 1; 366 1; 367 2; 
 373 2; 375 1; 379 0; 381 1; 382 1; 
 387 3; 389 1; 390 1; 395 2; 396 1; 
 397 1; 399 1; 401 1; 406 2; 410 1; 
 411 1; 414 1; 418 1; 421 0; 423 1; 
 429 2; 432 1; 461 1; 469 0; 470 1; 
 472 1; 474 2; 483 0; 485 1; 487 2; 
 492 1; 501 2; 502 1; 506 1; 509 1; 
 510 2; 513 1; 514 1; 517 2; 518 2; 
 521 2; 526 0; 527 0; 529 2; 534 1; 
 535 1; 543 1; 545 4; 546 0; 548 2; 
 551 1; 553 2; 555 4; 560 1; 564 1; 
 566 1; 570 1; 571 1; 573 1; 578 2; 
 579 1; 582 1; 584 1; 586 1; 590 2; 
 591 1; 600 1; 

Name: M001168_A173012-101-xxx_NA_624856,75_TRUE_MDN35_FAME_Jasmonic acid methyl ester, 2-trans- (1MEOX)
Synon: MST N: Jasmonic acid methyl ester, 2-trans- (1MEOX)
Synon: RI: 624856,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A173012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A173012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001168_NA_correct
Synon: METB N: 3-oxo-2-(2-pentenyl)cyclopentaneacetic acid methyl ester
Synon: METB N: Jasmonic acid methyl ester
Synon: METB N: methyl (-)-jasmonate
Synon: METB N: methyl {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate
Synon: METB N: Methyl jasmonate
Synon: METB KEGG: C11512
Synon: METB InChI: InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1
Synon: METB InChIKey: GEWDNTWNSAZUDX-WQMVXFAESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/31b01b1c-666e-4f3a-95ff-d6a204847dcb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H23NO3
MW: 253,338
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 986
Num Peaks: 146
 70 56; 71 171; 72 20; 76 18; 77 538; 
 78 223; 79 797; 80 603; 81 310; 82 131; 
 83 65; 84 58; 85 116; 86 9; 87 19; 
 88 3; 89 21; 90 19; 91 543; 92 658; 
 93 462; 94 501; 95 138; 96 65; 97 78; 
 98 35; 99 51; 100 8; 101 7; 102 10; 
 103 38; 104 46; 105 242; 106 279; 107 218; 
 108 180; 109 82; 110 234; 111 107; 112 1000; 
 113 91; 114 7; 115 26; 116 21; 117 106; 
 118 279; 119 210; 120 410; 121 236; 122 151; 
 123 133; 124 328; 125 63; 126 32; 127 21; 
 128 12; 129 17; 130 34; 131 80; 132 190; 
 133 161; 134 131; 135 25; 136 24; 137 20; 
 138 31; 139 8; 140 4; 141 7; 142 24; 
 143 8; 144 15; 145 25; 146 97; 150 153; 
 151 42; 152 49; 153 32; 154 45; 155 10; 
 157 2; 158 3; 159 1; 160 23; 161 25; 
 162 80; 163 12; 164 26; 165 7; 166 28; 
 167 7; 168 3; 169 2; 170 3; 171 1; 
 172 7; 173 6; 174 7; 175 13; 176 6; 
 177 5; 178 26; 179 9; 180 666; 181 101; 
 182 12; 183 13; 184 161; 185 120; 186 14; 
 187 2; 188 1; 189 2; 190 15; 191 7; 
 192 210; 193 42; 195 5; 196 4; 197 7; 
 199 1; 200 0; 206 8; 207 13; 208 3; 
 209 2; 212 2; 213 0; 214 1; 220 8; 
 221 2; 222 161; 223 25; 224 97; 225 18; 
 227 1; 237 1; 238 10; 240 1; 251 0; 
 252 2; 253 18; 255 1; 503 0; 539 0; 
 594 0; 

Name: M000000_A173015-101-xxx_NA_579342,38_PRED_MDN35_FAME_NA173015
Synon: MST N: NA173015
Synon: RI: 579342,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A173015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A173015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/24d5664b-9a03-4dd6-8d96-a51a34343fbf.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 987
Num Peaks: 180
 70 11; 71 23; 72 41; 76 26; 77 34; 
 78 2; 79 3; 80 1; 81 35; 82 1; 
 83 14; 84 4; 85 27; 86 6; 87 36; 
 88 6; 89 35; 90 3; 91 3; 92 0; 
 93 0; 94 1; 95 2; 96 1; 97 9; 
 98 4; 99 26; 101 307; 102 31; 103 104; 
 104 9; 105 11; 106 1; 107 1; 108 0; 
 109 9; 110 0; 111 31; 112 4; 113 24; 
 114 3; 115 34; 116 252; 117 190; 118 26; 
 119 24; 120 3; 121 2; 122 0; 123 0; 
 124 0; 125 3; 127 15; 128 3; 129 269; 
 130 31; 131 58; 132 9; 133 130; 134 17; 
 135 17; 136 1; 137 1; 138 0; 139 2; 
 140 0; 141 5; 142 3; 143 128; 144 0; 
 145 12; 146 1; 150 5; 151 4; 152 0; 
 153 3; 154 1; 155 26; 156 5; 157 182; 
 158 21; 159 25; 160 2; 161 9; 162 1; 
 163 2; 164 0; 165 0; 169 6; 170 2; 
 171 9; 172 1; 173 4; 174 2; 175 6; 
 176 1; 177 12; 178 2; 179 1; 180 0; 
 181 0; 182 0; 183 10; 184 1; 185 2; 
 187 1; 189 15; 190 4; 191 55; 192 10; 
 193 5; 194 1; 195 0; 197 0; 199 4; 
 200 0; 201 2; 202 0; 203 5; 204 1; 
 207 1; 211 0; 213 0; 216 6; 217 1000; 
 218 196; 219 86; 220 12; 221 3; 222 1; 
 227 0; 229 1; 230 3; 231 2; 232 1; 
 233 1; 234 0; 237 0; 239 0; 242 1; 
 243 23; 244 5; 245 8; 246 2; 247 2; 
 248 0; 255 1; 257 1; 258 0; 259 0; 
 260 0; 261 0; 273 5; 274 1; 275 1; 
 288 0; 289 0; 290 0; 298 0; 303 0; 
 305 1; 306 1; 307 1; 310 0; 317 0; 
 318 1; 319 37; 320 12; 321 5; 322 1; 
 324 0; 333 1; 340 0; 345 0; 363 0; 
 397 0; 399 0; 554 0; 564 0; 566 0; 

Name: M000000_A173016-101-xxx_NA_574551,75_PRED_MDN35_FAME_Pyridine-2,3-dicarboxylic-acid_2TMS
Synon: MST N: Pyridine-2,3-dicarboxylic-acid_2TMS
Synon: RI: 574551,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A173016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A173016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a6bbd4a2-621b-487a-a8b9-79982e04fb7c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 988
Num Peaks: 152
 70 37; 71 41; 72 156; 76 112; 77 221; 
 78 146; 79 37; 80 20; 81 24; 82 27; 
 83 31; 84 41; 85 20; 86 14; 87 17; 
 88 3; 89 27; 90 24; 91 75; 92 143; 
 93 85; 94 34; 95 20; 96 17; 97 24; 
 98 7; 99 10; 100 3; 101 7; 102 17; 
 103 44; 104 44; 105 61; 106 112; 107 75; 
 108 92; 109 71; 110 37; 111 17; 112 10; 
 113 7; 115 41; 116 10; 117 37; 118 54; 
 119 99; 120 221; 121 34; 122 34; 123 24; 
 124 17; 125 7; 126 7; 127 7; 128 7; 
 129 3; 130 3; 131 95; 132 34; 133 177; 
 134 82; 135 82; 136 180; 137 34; 138 14; 
 139 3; 141 129; 142 3; 143 7; 144 3; 
 145 3; 146 3; 150 129; 151 31; 152 48; 
 153 7; 154 7; 155 3; 156 3; 157 7; 
 158 10; 159 3; 160 7; 161 3; 162 85; 
 163 17; 164 160; 165 170; 166 41; 167 20; 
 168 14; 169 3; 174 3; 176 14; 177 3; 
 178 44; 179 54; 180 34; 181 14; 182 14; 
 183 3; 184 7; 192 7; 193 54; 194 874; 
 195 143; 196 51; 197 7; 204 10; 206 3; 
 207 3; 208 31; 209 17; 210 27; 211 7; 
 212 3; 220 7; 221 20; 222 51; 223 44; 
 224 61; 225 17; 226 3; 234 17; 235 3; 
 236 17; 237 7; 238 37; 239 14; 240 10; 
 248 3; 250 7; 251 7; 252 201; 253 51; 
 254 20; 255 3; 265 3; 266 255; 267 92; 
 268 95; 269 20; 270 10; 281 7; 282 3; 
 283 3; 296 1000; 297 262; 298 112; 299 20; 
 300 3; 311 3; 

Name: M000000_A173017-101-xxx_NA_573939_PRED_MDN35_FAME_Unknown#sst-cgl-054
Synon: MST N: Unknown#sst-cgl-054
Synon: RI: 573939
Synon: RI MDN35 FAME: PRED
Synon: MST: A173017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A173017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cde70de1-ed84-44e5-ba95-fb33335f5ecc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 989
Num Peaks: 150
 71 16; 72 109; 83 59; 86 48; 89 43; 
 92 5; 94 16; 95 921; 96 59; 100 319; 
 101 61; 105 25; 106 10; 108 5; 111 15; 
 113 173; 114 262; 115 658; 118 25; 119 39; 
 123 13; 126 403; 127 107; 128 59; 129 127; 
 130 28; 137 8; 138 7; 139 69; 140 110; 
 141 211; 146 102; 150 16; 152 8; 153 71; 
 155 92; 162 8; 163 16; 165 12; 167 166; 
 168 18; 169 21; 175 21; 178 7; 179 12; 
 187 128; 188 719; 189 247; 190 81; 191 66; 
 210 7; 211 20; 212 18; 215 184; 216 56; 
 219 44; 220 7; 221 43; 225 7; 227 25; 
 229 380; 230 1000; 231 206; 232 38; 237 5; 
 240 8; 242 105; 243 54; 249 5; 250 5; 
 253 5; 254 5; 257 383; 258 90; 259 49; 
 261 7; 265 7; 269 33; 270 7; 271 49; 
 272 23; 273 13; 276 3; 277 23; 282 7; 
 283 7; 284 18; 289 5; 290 3; 292 7; 
 294 5; 299 28; 301 23; 302 15; 303 12; 
 304 5; 306 15; 310 5; 313 10; 318 15; 
 322 7; 326 5; 328 5; 329 5; 332 25; 
 333 7; 341 5; 343 18; 344 8; 346 5; 
 347 3; 359 148; 360 26; 361 23; 368 3; 
 369 5; 373 8; 374 168; 375 62; 376 31; 
 377 7; 378 5; 379 3; 385 3; 391 3; 
 394 3; 403 3; 408 3; 410 5; 413 5; 
 415 5; 420 5; 424 3; 434 3; 435 3; 
 436 3; 456 3; 474 3; 483 7; 487 5; 
 494 3; 500 3; 502 3; 504 3; 510 5; 
 533 5; 536 3; 545 5; 549 3; 561 3; 

Name: M000000_A173018-101-xxx_NA_575446,19_PRED_MDN35_FAME_Histidinol_2TMS
Synon: MST N: Histidinol_2TMS
Synon: RI: 575446,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A173018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A173018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/867faf2b-1483-46ef-85f4-3b8f9fb1f9a4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 990
Num Peaks: 98
 70 9; 71 6; 72 10; 76 25; 77 7; 
 78 4; 79 4; 81 362; 82 1000; 83 192; 
 84 13; 85 7; 86 12; 87 3; 88 58; 
 89 19; 90 5; 91 3; 92 2; 93 72; 
 94 7; 95 25; 96 6; 97 5; 98 4; 
 99 3; 100 38; 101 8; 102 26; 103 16; 
 104 9; 105 3; 106 2; 107 15; 108 4; 
 109 13; 110 588; 111 35; 112 5; 113 2; 
 114 2; 115 1; 116 290; 117 32; 118 14; 
 119 2; 120 2; 121 2; 122 7; 123 14; 
 124 11; 125 4; 126 1; 127 1; 128 2; 
 129 2; 130 1; 131 2; 132 141; 133 16; 
 134 6; 135 2; 136 1; 137 1; 138 1; 
 139 1; 140 1; 143 1; 144 1; 146 1; 
 150 1; 151 2; 152 1; 153 2; 154 4; 
 155 5; 156 1; 157 1; 162 1; 165 1; 
 166 3; 167 3; 168 1; 169 2; 180 9; 
 181 19; 182 7; 183 2; 185 1; 191 1; 
 193 1; 195 2; 196 3; 198 15; 199 2; 
 207 2; 213 2; 253 1; 

Name: M000000_A173019-101-xxx_NA_576903_PRED_MDN35_FAME_Unknown#bth-pae-053
Synon: MST N: Unknown#bth-pae-053
Synon: RI: 576903
Synon: RI MDN35 FAME: PRED
Synon: MST: A173019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A173019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/07c2b33f-aa93-4048-bb2e-9e7a2cf83d67.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 991
Num Peaks: 41
 83 12; 93 13; 94 4; 107 59; 108 5; 
 109 3; 125 5; 134 10; 135 12; 137 4; 
 139 8; 165 5; 167 5; 168 6; 174 1000; 
 179 13; 180 6; 192 8; 207 116; 208 47; 
 209 53; 210 11; 219 8; 237 43; 238 8; 
 239 4; 240 3; 249 5; 252 28; 253 5; 
 254 2; 259 3; 260 3; 264 16; 265 3; 
 292 5; 294 3; 349 2; 350 1; 372 1; 
 394 2; 

Name: M000000_A174001-101-xxx_NA_578580,88_PRED_MDN35_FAME_NA174001
Synon: MST N: NA174001
Synon: RI: 578580,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A174001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A174001-101-xxx_
Synon: MST SEL MASS: 394|117|205|217|232
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f210498d-01e8-4be7-9d7f-f216095079e8.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 996
Num Peaks: 63
 70 57; 71 95; 72 143; 76 21; 83 127; 
 85 61; 87 35; 88 35; 99 31; 100 26; 
 101 108; 102 40; 103 450; 104 46; 105 25; 
 113 31; 115 44; 116 37; 117 1000; 118 114; 
 119 74; 129 260; 130 46; 131 170; 132 25; 
 133 346; 134 44; 135 31; 143 90; 145 28; 
 150 21; 157 75; 160 42; 175 43; 189 194; 
 190 42; 191 83; 201 21; 203 26; 204 52; 
 205 595; 206 116; 207 92; 215 26; 217 747; 
 218 148; 219 78; 221 100; 231 41; 232 73; 
 233 34; 245 42; 246 18; 257 29; 259 13; 
 277 16; 319 58; 322 29; 333 56; 334 33; 
 393 17; 394 83; 395 39; 

Name: M000329_A174002-101-xxx_NA_556161,06_TRUE_MDN35_FAME_Glycerol-2-phosphate (4TMS)
Synon: MST N: Glycerol-2-phosphate (4TMS)
Synon: RI: 556161,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A174002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A174002-101-xxx_
Synon: MST SEL MASS: 243|299|389|211|445
Synon: METB: M000329_no_preferred
Synon: METB N: 1,2,3-propanetriol, 2-(dihydrogen phosphate)
Synon: METB N: 1,3-hydroxy-2-propyl dihydrogen phosphate
Synon: METB N: 2-HYDROXY-1-(HYDROXYMETHYL)ETHYL DIHYDROGEN PHOSPHATE
Synon: METB N: beta-Glycerophosphate
Synon: METB N: beta-Glycerophosphate disodium salt hydrate
Synon: METB N: beta-glycerophosphoric acid
Synon: METB N: beta-Glyerophosphate disodium salt
Synon: METB N: glycerol 2-(dihydrogen phosphate)
Synon: METB N: glycerol 2-phosphate
Synon: METB N: Glycerol 2-phosphate disodium salt hydrate
Synon: METB N: Glycerol-2-phosphate
Synon: METB N: L-Glycerol-2-phosphate
Synon: METB CAS: 819-83-0
Synon: METB KEGG: C02979
Synon: METB MAPMAN: Glycerol-2-P
Synon: METB InChI: InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)
Synon: METB InChIKey: DHCLVCXQIBBOPH-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/902f3a45-1c41-4325-915e-c4357e334a4f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H41O6PSi4
MW: 460,798
CAS#: 31038-12-7
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 997
Num Peaks: 192
 70 19; 71 32; 76 28; 77 73; 78 12; 
 79 31; 83 11; 84 17; 85 34; 86 9; 
 87 41; 88 12; 89 42; 90 8; 91 15; 
 92 9; 93 9; 94 7; 95 7; 97 10; 
 98 11; 99 32; 100 18; 101 286; 102 46; 
 103 412; 104 41; 105 37; 106 13; 107 13; 
 109 6; 111 12; 113 52; 114 11; 115 76; 
 116 62; 117 57; 118 14; 119 37; 120 6; 
 121 19; 122 5; 123 11; 127 11; 129 554; 
 130 73; 131 169; 132 27; 133 339; 134 49; 
 135 83; 136 11; 137 32; 138 7; 139 8; 
 143 14; 144 4; 145 8; 150 12; 151 24; 
 152 5; 153 42; 155 22; 159 27; 160 10; 
 161 8; 163 24; 164 4; 165 12; 166 8; 
 167 16; 173 3; 174 8; 175 10; 177 18; 
 178 4; 179 15; 181 52; 182 9; 183 22; 
 184 6; 189 23; 190 9; 191 120; 192 26; 
 193 75; 194 16; 195 38; 196 6; 197 19; 
 198 4; 200 5; 203 34; 204 28; 205 27; 
 206 7; 207 129; 208 25; 209 22; 211 672; 
 212 124; 213 63; 214 8; 215 6; 217 113; 
 218 71; 219 30; 220 11; 221 8; 222 6; 
 223 6; 225 43; 226 12; 227 113; 228 23; 
 229 14; 230 7; 237 12; 238 4; 239 8; 
 241 24; 243 1000; 244 182; 245 90; 246 12; 
 247 5; 253 16; 254 6; 255 14; 256 5; 
 257 4; 267 5; 268 9; 269 26; 270 10; 
 271 9; 283 24; 284 17; 285 91; 286 22; 
 287 15; 297 3; 299 700; 300 190; 301 104; 
 302 21; 303 6; 311 5; 313 14; 314 15; 
 315 155; 316 42; 317 21; 318 6; 319 11; 
 327 19; 328 11; 329 4; 341 21; 342 16; 
 343 8; 344 3; 355 7; 356 3; 357 43; 
 358 14; 359 10; 360 3; 369 6; 370 6; 
 371 3; 373 63; 374 23; 375 16; 376 7; 
 387 25; 388 11; 389 109; 390 41; 391 24; 
 392 7; 393 6; 415 18; 416 8; 417 5; 
 429 4; 430 4; 444 9; 445 77; 446 29; 
 447 18; 448 7; 

Name: M000033_A174003-101-xxx_NA_550990,62_TRUE_MDN35_FAME_Aspartic acid (4TMS)
Synon: MST N: Aspartic acid (4TMS)
Synon: RI: 550990,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A174003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A174003-101-xxx_
Synon: MST SEL MASS: 205|304|406|172|100
Synon: METB: M000033_DL-_correct
Synon: METB N: (2S)-2-aminobutanedioic acid
Synon: METB N: (S)-()-Aminosuccinic acid
Synon: METB N: (S)-2-aminobutanedioic acid
Synon: METB N: (S)-2-aminosuccinic acid
Synon: METB N: (S)-Aminobutanedioic acid|(S)-2-Aminosuccinic acid
Synon: METB N: 2-aminobutanedioic acid
Synon: METB N: 2-Aminosuccinic acid
Synon: METB N: Asp
Synon: METB N: aspartic acid
Synon: METB N: Aspartic acid
Synon: METB N: ASPARTIC ACID
Synon: METB N: D
Synon: METB N: L-Asparaginsaeure
Synon: METB N: L-aspartic acid
Synon: METB N: L-Aspartic acid
Synon: METB CAS: 617-45-8
Synon: METB KEGG: C00049
Synon: METB MAPMAN: aspartate
Synon: METB InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
Synon: METB InChIKey: CKLJMWTZIZZHCS-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000033_L-_preferred
Synon: METB N: (2S)-2-aminobutanedioic acid
Synon: METB N: (S)-()-Aminosuccinic acid
Synon: METB N: (S)-2-aminobutanedioic acid
Synon: METB N: (S)-2-aminosuccinic acid
Synon: METB N: (S)-Aminobutanedioic acid|(S)-2-Aminosuccinic acid
Synon: METB N: 2-aminobutanedioic acid
Synon: METB N: 2-Aminosuccinic acid
Synon: METB N: Asp
Synon: METB N: aspartic acid
Synon: METB N: Aspartic acid
Synon: METB N: ASPARTIC ACID
Synon: METB N: D
Synon: METB N: L-Asparaginsaeure
Synon: METB N: L-aspartic acid
Synon: METB N: L-Aspartic acid
Synon: METB CAS: 56-84-8
Synon: METB KEGG: C00049
Synon: METB MAPMAN: aspartate
Synon: METB InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
Synon: METB InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/caa4381e-0261-435f-aa13-1c0f86706711.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H39NO4Si4
MW: 421,827
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 998
Num Peaks: 89
 72 89; 86 23; 89 31; 92 12; 99 85; 
 100 323; 101 51; 102 27; 103 42; 105 41; 
 107 15; 113 21; 114 49; 117 87; 119 21; 
 120 14; 121 9; 126 16; 130 89; 131 124; 
 133 179; 134 42; 141 17; 142 29; 143 55; 
 144 22; 145 19; 146 70; 150 28; 154 11; 
 155 16; 157 32; 163 431; 164 73; 165 35; 
 169 17; 171 28; 172 318; 173 92; 177 26; 
 188 25; 191 55; 193 13; 202 213; 204 39; 
 205 1000; 206 189; 207 73; 208 20; 214 25; 
 215 35; 216 20; 221 124; 222 30; 223 32; 
 237 14; 242 24; 245 13; 246 28; 247 18; 
 248 9; 260 16; 265 7; 274 8; 276 13; 
 279 99; 280 35; 281 22; 288 42; 289 30; 
 290 98; 291 29; 292 20; 302 15; 304 123; 
 305 42; 306 21; 316 18; 317 16; 318 19; 
 332 20; 363 24; 378 13; 381 11; 406 50; 
 407 26; 408 12; 421 14; 529 9; 

Name: M000000_A174004-101-xxx_NA_574779,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 574779,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A174004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A174004-101-xxx_
Synon: MST SEL MASS: 357|282|225|268|103
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cbdb3ec8-2edd-467b-ac09-97de0413d0be.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 999
Num Peaks: 139
 70 39; 71 14; 72 89; 76 17; 77 14; 
 78 14; 79 11; 80 17; 81 17; 82 3; 
 83 11; 85 11; 86 11; 87 17; 88 14; 
 92 22; 93 11; 94 6; 95 6; 96 6; 
 97 47; 98 11; 99 14; 100 86; 102 14; 
 103 1000; 104 97; 105 50; 106 11; 107 6; 
 108 19; 109 11; 110 6; 111 11; 115 19; 
 118 3; 119 17; 120 11; 121 3; 122 3; 
 123 8; 124 8; 125 14; 127 6; 131 81; 
 132 17; 134 33; 135 22; 136 8; 137 3; 
 138 11; 139 11; 141 36; 142 8; 150 11; 
 151 6; 152 8; 153 3; 155 8; 158 28; 
 159 3; 166 8; 167 6; 168 11; 171 6; 
 174 36; 175 8; 176 3; 179 3; 180 8; 
 181 6; 182 14; 183 8; 184 8; 193 6; 
 194 14; 195 8; 196 11; 197 6; 199 11; 
 207 3; 208 6; 209 3; 210 22; 211 6; 
 212 6; 213 6; 221 11; 222 3; 223 3; 
 224 3; 225 131; 226 31; 238 3; 239 3; 
 240 17; 241 11; 242 3; 252 6; 253 3; 
 254 45; 255 14; 256 14; 257 6; 266 6; 
 267 6; 268 33; 269 28; 270 8; 271 3; 
 272 3; 281 3; 282 192; 283 61; 284 84; 
 285 22; 286 8; 297 11; 298 3; 314 3; 
 326 3; 327 3; 328 3; 342 14; 343 8; 
 344 3; 355 6; 356 64; 357 334; 358 136; 
 359 58; 360 14; 361 3; 372 19; 373 8; 
 374 3; 387 11; 388 6; 389 3; 

Name: M000000_A174005-101-xxx_NA_574419,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 574419,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A174005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A174005-101-xxx_
Synon: MST SEL MASS: 392|302|276|227|163
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c58e0717-cc79-44c4-84ae-5874893a1364.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1000
Num Peaks: 70
 70 46; 71 55; 72 60; 76 23; 77 18; 
 82 32; 83 64; 84 138; 85 50; 86 32; 
 89 1000; 90 69; 91 37; 95 37; 98 18; 
 99 18; 100 37; 101 106; 103 211; 104 18; 
 105 69; 110 18; 111 28; 112 28; 114 37; 
 115 32; 116 23; 117 454; 118 41; 119 50; 
 126 60; 128 18; 129 115; 131 83; 133 229; 
 134 23; 140 28; 145 69; 154 64; 156 23; 
 158 23; 159 32; 160 50; 161 69; 163 165; 
 164 18; 170 18; 172 101; 177 28; 188 23; 
 189 28; 191 18; 195 18; 198 23; 199 18; 
 200 28; 214 28; 227 55; 228 23; 244 18; 
 276 78; 277 32; 284 18; 302 128; 303 28; 
 392 128; 393 50; 394 23; 416 50; 417 28; 

Name: M000829_A174006-101-xxx_NA_546902,25_TRUE_MDN35_FAME_Caproic acid, 6-amino- (3TMS)
Synon: MST N: Caproic acid, 6-amino- (3TMS)
Synon: RI: 546902,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A174006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A174006-101-xxx_
Synon: MST SEL MASS: 174|100|332|242|96
Synon: METB: M000829_no_preferred
Synon: METB N: 6-Aminocaproic acid
Synon: METB N: 6-aminohexanoic acid
Synon: METB N: 6-amino-N-hexanoic acid
Synon: METB N: acide aminocaproque
Synon: METB N: acido aminocaproico
Synon: METB N: acidum aminocaproicum
Synon: METB N: AMICAR
Synon: METB N: AMINOCAPROIC
Synon: METB N: Aminocaproic acid
Synon: METB N: Caproamin
Synon: METB N: EACA
Synon: METB N: Epsicaprom
Synon: METB N: Epsilcapramine
Synon: METB N: epsilon-Ahx
Synon: METB N: epsilon-aminocaproic acid
Synon: METB N: epsilon-Aminocaproic acid
Synon: METB N: epsilon-aminohexanoic acid
Synon: METB N: epsilon-amino-N-Caproic acid
Synon: METB N: epsilon-Amino-n-caproic acid
Synon: METB N: Hexanoic acid, 6-amino-
Synon: METB CAS: 60-32-2
Synon: METB KEGG: C00408
Synon: METB InChI: InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
Synon: METB InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f7fe47f6-e2f7-43f6-9ccc-b2fa144a8f6a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H37NO2Si3
MW: 347,717
CAS#: 25688-76-0
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1001
Num Peaks: 131
 70 15; 71 11; 72 26; 76 21; 77 14; 
 79 25; 81 4; 82 5; 83 6; 84 11; 
 85 22; 86 329; 87 35; 88 19; 89 7; 
 90 1; 93 1; 94 8; 95 6; 96 385; 
 97 30; 98 11; 99 17; 100 188; 101 31; 
 102 38; 103 14; 104 3; 105 2; 108 1; 
 109 1; 110 3; 111 3; 112 13; 113 13; 
 114 13; 115 17; 116 26; 117 33; 118 7; 
 119 9; 120 1; 121 1; 122 2; 123 1; 
 124 1; 125 2; 126 10; 127 3; 128 10; 
 129 75; 130 76; 131 59; 132 19; 133 62; 
 134 9; 135 5; 138 2; 139 1; 140 27; 
 141 7; 142 11; 143 6; 144 9; 145 4; 
 146 38; 150 4; 151 1; 152 3; 153 2; 
 154 3; 155 1; 156 3; 157 4; 158 13; 
 159 7; 160 5; 161 3; 162 5; 163 1; 
 166 1; 168 20; 169 5; 170 14; 171 9; 
 172 17; 173 5; 174 1000; 175 185; 176 84; 
 177 11; 178 2; 182 1; 184 11; 185 2; 
 186 4; 187 1; 188 2; 189 2; 190 2; 
 191 1; 192 1; 198 1; 200 15; 201 3; 
 202 2; 204 1; 205 2; 212 2; 213 1; 
 214 2; 215 1; 216 3; 217 2; 221 3; 
 230 2; 240 2; 242 30; 243 7; 244 4; 
 246 2; 248 2; 258 6; 259 2; 260 2; 
 274 4; 275 2; 332 48; 333 15; 334 7; 
 347 2; 

Name: M000586_A174007-101-xxx_NA_599148,38_TRUE_MDN35_FAME_Cinnamic acid, 3-hydroxy-, cis- (2TMS)
Synon: MST N: Cinnamic acid, 3-hydroxy-, cis- (2TMS)
Synon: RI: 599148,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A174007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A174007-101-xxx_
Synon: MST SEL MASS: 203|293|249|308|219
Synon: METB: M000586_Z-_preferred
Synon: METB N: (2Z)-3-(3-hydroxyphenyl)acrylic acid
Synon: METB N: (2Z)-3-(3-hydroxyphenyl)prop-2-enoic acid
Synon: METB N: 2-Propenoic acid, 3-[3-(trimethylsiloxy)-phenyl)-, E-
Synon: METB N: Cinnamic acid, 3-hydroxy-, cis-
Synon: METB N: cis-3-coumaric acid
Synon: METB N: Coumaric acid, m-
Synon: METB KEGG: C12621
Synon: METB InChI: InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4-
Synon: METB InChIKey: KKSDGJDHHZEWEP-PLNGDYQASA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c883c118-31d8-4580-bd29-97843773f6e8.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H24O3Si2
MW: 308,521
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1002
Num Peaks: 120
 76 53; 77 40; 85 20; 87 20; 89 36; 
 91 52; 94 19; 98 19; 99 26; 101 26; 
 102 43; 103 26; 105 19; 113 9; 115 104; 
 116 17; 117 20; 118 13; 119 24; 120 19; 
 122 12; 128 23; 129 61; 131 59; 133 71; 
 135 49; 136 14; 137 29; 138 43; 139 48; 
 141 23; 143 30; 144 19; 145 69; 146 16; 
 150 20; 157 12; 158 29; 159 23; 161 62; 
 162 23; 163 13; 173 71; 174 33; 175 53; 
 177 43; 178 22; 180 19; 185 91; 186 40; 
 190 13; 191 53; 192 46; 195 19; 199 9; 
 203 1000; 204 171; 205 58; 207 26; 217 69; 
 219 313; 220 81; 221 22; 223 42; 228 14; 
 231 26; 233 186; 234 56; 236 22; 245 26; 
 247 13; 249 457; 250 112; 251 43; 254 10; 
 262 22; 264 19; 266 20; 268 22; 274 16; 
 277 22; 283 14; 288 13; 293 682; 294 164; 
 295 42; 296 13; 307 98; 308 519; 309 143; 
 310 58; 311 14; 313 10; 323 14; 351 9; 
 353 10; 361 10; 371 9; 376 7; 401 9; 
 407 10; 422 6; 424 7; 447 14; 448 7; 
 456 10; 468 6; 469 7; 478 10; 490 10; 
 494 10; 512 10; 523 6; 526 10; 541 10; 
 570 9; 573 13; 575 10; 578 10; 585 7; 

Name: M000032_A174008-101-xxx_NA_494755,44_PRED_MDN35_FAME_Glutamine (4TMS)
Synon: MST N: Glutamine (4TMS)
Synon: RI: 494755,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A174008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A174008-101-xxx_
Synon: MST SEL MASS: 227|203|317|344|156
Synon: METB: M000032_L-_preferred
Synon: METB N: (2R)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (2R)-2-amino-4-carbamoylbutanoic acid
Synon: METB N: (2S)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (2S)-2-amino-4-carbamoylbutanoic acid
Synon: METB N: (R)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (S)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (S)-2,5-Diamino-5-oxopentanoic acid
Synon: METB N: 2,5-diamino-5-oxopentanoic acid
Synon: METB N: 2-amino-4-carbamoylbutanoic acid
Synon: METB N: 2-Aminoglutaramic acid
Synon: METB N: D-2-Aminoglutaramic acid
Synon: METB N: D-Glutamin
Synon: METB N: D-glutamine
Synon: METB N: D-Glutaminsaeure-5-amid
Synon: METB N: glutamic acid gamma-amide
Synon: METB N: Glutamin
Synon: METB N: glutamine
Synon: METB N: Glutamine
Synon: METB N: GLUTAMINE
Synon: METB N: Glutaminsaeure-5-amid
Synon: METB N: Glutaramic acid, 2-amino-
Synon: METB N: Hgln
Synon: METB N: L-(+)-glutamine
Synon: METB N: L-2-aminoglutaramic acid
Synon: METB N: Levoglutamide
Synon: METB N: L-Glutamic acid 5-amide
Synon: METB N: L-glutamic acid gamma-amide
Synon: METB N: L-Glutamin
Synon: METB N: L-glutamine
Synon: METB N: L-Glutamine
Synon: METB N: L-Glutaminsaeure-5-amid
Synon: METB N: Pentanoic acid, 2,5-diamino-5-oxo-
Synon: METB N: Q
Synon: METB CAS: 56-85-9
Synon: METB KEGG: C00064
Synon: METB MAPMAN: glutamine
Synon: METB InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
Synon: METB InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000032_D-_rare
Synon: METB N: (2R)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (2R)-2-amino-4-carbamoylbutanoic acid
Synon: METB N: (2S)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (2S)-2-amino-4-carbamoylbutanoic acid
Synon: METB N: (R)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (S)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (S)-2,5-Diamino-5-oxopentanoic acid
Synon: METB N: 2,5-diamino-5-oxopentanoic acid
Synon: METB N: 2-amino-4-carbamoylbutanoic acid
Synon: METB N: 2-Aminoglutaramic acid
Synon: METB N: D-2-Aminoglutaramic acid
Synon: METB N: D-Glutamin
Synon: METB N: D-glutamine
Synon: METB N: D-Glutaminsaeure-5-amid
Synon: METB N: glutamic acid gamma-amide
Synon: METB N: Glutamin
Synon: METB N: glutamine
Synon: METB N: Glutamine
Synon: METB N: GLUTAMINE
Synon: METB N: Glutaminsaeure-5-amid
Synon: METB N: Glutaramic acid, 2-amino-
Synon: METB N: Hgln
Synon: METB N: L-(+)-glutamine
Synon: METB N: L-2-aminoglutaramic acid
Synon: METB N: Levoglutamide
Synon: METB N: L-Glutamic acid 5-amide
Synon: METB N: L-glutamic acid gamma-amide
Synon: METB N: L-Glutamin
Synon: METB N: L-glutamine
Synon: METB N: L-Glutamine
Synon: METB N: L-Glutaminsaeure-5-amid
Synon: METB N: Pentanoic acid, 2,5-diamino-5-oxo-
Synon: METB N: Q
Synon: METB CAS: 5959-95-5
Synon: METB KEGG: C00064
Synon: METB MAPMAN: glutamine
Synon: METB InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1
Synon: METB InChIKey: ZDXPYRJPNDTMRX-GSVOUGTGSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000032_DL-_correct
Synon: METB N: (2R)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (2R)-2-amino-4-carbamoylbutanoic acid
Synon: METB N: (2S)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (2S)-2-amino-4-carbamoylbutanoic acid
Synon: METB N: (R)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (S)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (S)-2,5-Diamino-5-oxopentanoic acid
Synon: METB N: 2,5-diamino-5-oxopentanoic acid
Synon: METB N: 2-amino-4-carbamoylbutanoic acid
Synon: METB N: 2-Aminoglutaramic acid
Synon: METB N: D-2-Aminoglutaramic acid
Synon: METB N: D-Glutamin
Synon: METB N: D-glutamine
Synon: METB N: D-Glutaminsaeure-5-amid
Synon: METB N: glutamic acid gamma-amide
Synon: METB N: Glutamin
Synon: METB N: glutamine
Synon: METB N: Glutamine
Synon: METB N: GLUTAMINE
Synon: METB N: Glutaminsaeure-5-amid
Synon: METB N: Glutaramic acid, 2-amino-
Synon: METB N: Hgln
Synon: METB N: L-(+)-glutamine
Synon: METB N: L-2-aminoglutaramic acid
Synon: METB N: Levoglutamide
Synon: METB N: L-Glutamic acid 5-amide
Synon: METB N: L-glutamic acid gamma-amide
Synon: METB N: L-Glutamin
Synon: METB N: L-glutamine
Synon: METB N: L-Glutamine
Synon: METB N: L-Glutaminsaeure-5-amid
Synon: METB N: Pentanoic acid, 2,5-diamino-5-oxo-
Synon: METB N: Q
Synon: METB CAS: 6899-04-3
Synon: METB KEGG: C00064
Synon: METB MAPMAN: glutamine
Synon: METB InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)
Synon: METB InChIKey: ZDXPYRJPNDTMRX-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2e1fa86a-23d3-4d7d-a386-38c0d7f9c6aa.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H42N2O3Si4
MW: 434,869
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1003
Num Peaks: 128
 71 62; 72 159; 76 52; 77 83; 81 19; 
 82 24; 83 50; 84 81; 85 56; 86 38; 
 87 36; 89 64; 96 19; 97 20; 99 29; 
 100 131; 101 67; 103 229; 104 29; 105 34; 
 110 14; 111 19; 112 89; 113 94; 114 62; 
 115 62; 117 175; 118 25; 119 28; 126 218; 
 127 50; 128 380; 129 87; 130 63; 131 165; 
 132 64; 133 170; 134 32; 135 18; 139 196; 
 140 43; 141 21; 145 17; 146 43; 150 14; 
 151 10; 152 6; 153 47; 154 184; 155 229; 
 156 474; 157 71; 158 39; 159 11; 160 32; 
 161 16; 163 11; 167 8; 168 6; 170 10; 
 171 25; 172 54; 173 46; 174 38; 175 11; 
 176 6; 177 3; 182 20; 183 9; 184 6; 
 185 8; 186 11; 187 13; 188 124; 189 44; 
 191 23; 198 6; 200 47; 203 627; 204 123; 
 205 64; 206 12; 207 14; 211 113; 212 45; 
 213 27; 214 32; 215 14; 216 176; 217 76; 
 218 52; 219 20; 220 7; 225 8; 227 1000; 
 228 229; 229 108; 230 32; 231 11; 239 6; 
 240 5; 241 4; 244 10; 246 11; 248 9; 
 249 3; 255 15; 256 6; 257 11; 260 22; 
 261 6; 262 13; 276 6; 277 8; 285 8; 
 288 17; 301 68; 302 29; 304 28; 317 237; 
 318 62; 319 47; 329 36; 330 16; 344 71; 
 345 50; 346 22; 419 22; 

Name: M000234_A174011-101-xxx_NA_578698,75_PRED_MDN35_FAME_Agmatine [-NH3] (3TMS)
Synon: MST N: Agmatine [-NH3] (3TMS)
Synon: RI: 578698,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A174011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A174011-101-xxx_
Synon: MST SEL MASS: 174|213|314|256|227
Synon: METB: M000234_no_correct
Synon: METB N: (4-Aminobutyl) guanidine
Synon: METB N: (4-aminobutyl)guanidine
Synon: METB N: 1-(4-aminobutyl)guanidine
Synon: METB N: agmatine
Synon: METB N: Agmatine
Synon: METB N: Guanidine, 4-aminobutyl-
Synon: METB N: N-(4-aminobutyl)guanidine
Synon: METB CAS: 306-60-5
Synon: METB KEGG: C00179
Synon: METB MAPMAN: Agmatine
Synon: METB InChI: InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
Synon: METB InChIKey: QYPPJABKJHAVHS-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Poly)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b06ceefe-1853-4d9d-a9dd-e08f89e89f59.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H35N3Si3
MW: 329,705
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1004
Num Peaks: 34
 70 30; 86 203; 99 40; 100 113; 113 25; 
 114 20; 128 128; 129 20; 130 75; 131 30; 
 140 40; 142 65; 146 50; 155 40; 156 45; 
 157 183; 158 30; 171 100; 172 60; 174 1000; 
 175 158; 176 70; 200 25; 213 173; 214 40; 
 215 20; 227 64; 256 95; 257 20; 272 20; 
 314 158; 315 40; 316 20; 329 25; 

Name: M000000_A174013-101-xxx_NA_579354,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 579354,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A174013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A174013-101-xxx_
Synon: MST SEL MASS: 416|431|357|133|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8c77a321-dafe-4106-965d-7773530fb3e9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1005
Num Peaks: 13
 89 222; 101 80; 103 301; 117 198; 133 356; 
 172 87; 191 111; 357 117; 416 1000; 417 370; 
 418 198; 419 64; 431 56; 

Name: M000000_A174015-101-xxx_NA_580291,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 580291,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A174015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A174015-101-xxx_
Synon: MST SEL MASS: 392|133|302|191|89
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e2145024-879c-4c03-ae7b-2abe0a5a44df.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1006
Num Peaks: 41
 84 34; 89 530; 90 34; 101 201; 103 268; 
 105 34; 116 268; 117 235; 126 67; 129 67; 
 131 101; 133 1000; 134 101; 135 34; 143 67; 
 144 34; 145 101; 161 101; 163 101; 172 235; 
 173 34; 189 34; 191 201; 192 34; 214 34; 
 217 134; 219 67; 231 34; 244 67; 247 134; 
 249 101; 258 34; 276 34; 302 34; 330 34; 
 390 34; 392 235; 393 67; 394 34; 420 34; 
 436 34; 

Name: M000950_A174017-101-xxx_NA_583369,44_PRED_MDN35_FAME_Quinazoline, 4-hydroxy-
Synon: MST N: Quinazoline, 4-hydroxy-
Synon: RI: 583369,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A174017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A174017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000950_NA_correct
Synon: METB N: 3H-Quinazolin-4-one
Synon: METB N: B000944
Synon: METB N: Quinazolin-4-ol
Synon: METB N: Quinazoline, 4-hydroxy-
Synon: METB InChI: InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
Synon: METB InChIKey: QMNUDYFKZYBWQX-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cc65a28c-4f60-4d22-81dc-326d7f32eee0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H6N2O
MW: 146,146
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1007
Num Peaks: 98
 71 3; 72 3; 76 147; 77 28; 78 11; 
 79 7; 81 0; 84 0; 85 3; 86 10; 
 87 19; 88 27; 89 24; 90 375; 91 400; 
 92 331; 93 20; 94 1; 98 0; 99 3; 
 100 1; 101 0; 102 18; 103 26; 104 10; 
 112 0; 113 0; 116 1; 117 121; 118 398; 
 119 227; 120 17; 121 1; 127 0; 128 0; 
 129 6; 130 5; 131 2; 132 1; 133 0; 
 140 0; 141 0; 142 0; 145 370; 146 1000; 
 150 0; 151 0; 152 0; 160 0; 161 0; 
 162 1; 170 0; 171 0; 172 0; 173 0; 
 182 0; 183 0; 196 0; 217 1; 224 0; 
 247 0; 253 0; 274 0; 279 0; 285 0; 
 289 0; 302 0; 304 0; 313 0; 315 0; 
 316 0; 336 0; 366 0; 367 0; 369 0; 
 380 0; 395 0; 398 0; 405 0; 416 0; 
 430 0; 436 0; 437 0; 438 0; 439 0; 
 449 0; 464 0; 469 0; 471 0; 478 0; 
 482 0; 503 0; 507 0; 515 0; 534 0; 
 538 0; 555 0; 586 0; 

Name: M000261_A174018-101-xxx_NA_679795,94_TRUE_MDN35_FAME_Homoserine lactone, N-hexanoyl-
Synon: MST N: Homoserine lactone, N-hexanoyl-
Synon: RI: 679795,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A174018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A174018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000261_DL-_correct
Synon: METB N: B000549
Synon: METB N: Hexanoic acid (2-oxo-tetrahydro-furan-3-yl)-amide
Synon: METB N: Homoserine lactone, N-hexanoyl-
Synon: METB N: N-Caproyl-DL-homoserine lactone
Synon: METB N: N-Hexanoyl-DL-homoserine lactone
Synon: METB CAS: 106983-28-2
Synon: METB MAPMAN: N-Hexanoyl-homoserine lactone
Synon: METB InChI: InChI=1S/C10H17NO3/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12)
Synon: METB InChIKey: ZJFKKPDLNLCPNP-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ef8302bc-3b29-438b-9222-4f080871a48a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H17NO3
MW: 199,247
CAS#: 106983-28-2
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1008
Num Peaks: 97
 70 140; 71 649; 72 145; 76 2; 77 2; 
 78 4; 79 6; 80 22; 81 23; 82 18; 
 83 640; 84 142; 85 181; 86 46; 87 35; 
 88 3; 89 5; 90 1; 91 2; 92 1; 
 93 2; 94 7; 95 5; 96 13; 97 52; 
 98 107; 99 401; 100 169; 101 351; 102 247; 
 103 12; 104 3; 105 1; 106 2; 107 2; 
 108 4; 109 2; 110 7; 111 4; 112 25; 
 113 11; 114 14; 115 76; 116 6; 117 3; 
 118 1; 119 1; 120 2; 122 3; 123 2; 
 124 3; 125 382; 126 40; 127 3; 128 75; 
 129 7; 130 2; 131 1; 132 1; 133 1; 
 134 1; 135 2; 136 3; 138 17; 139 8; 
 140 10; 141 23; 142 14; 143 1000; 144 83; 
 145 9; 146 1; 152 6; 153 4; 154 6; 
 156 116; 157 16; 158 3; 159 1; 163 2; 
 166 2; 168 2; 169 2; 170 38; 171 6; 
 172 2; 173 1; 180 1; 181 6; 182 2; 
 184 3; 198 2; 199 8; 200 4; 201 1; 
 249 0; 549 0; 

Name: M000982_A174019-101-xxx_NA_580073,31_TRUE_MDN35_FAME_Iminodiacetic acid, N-(2-hydroxyethyl)- (3TMS)
Synon: MST N: Iminodiacetic acid, N-(2-hydroxyethyl)- (3TMS)
Synon: RI: 580073,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A174019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A174019-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000982_NA_correct
Synon: METB N: Ethanol diglycine
Synon: METB N: Iminodiacetic acid, N-(2-hydroxyethyl)-
Synon: METB N: N-(2-hydroxyethyl)iminodiacetic acid
Synon: METB N: N-(2-Hydroxyethyl)iminodiacetic acid
Synon: METB CAS: 93-62-9
Synon: METB InChI: InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)
Synon: METB InChIKey: JYXGIOKAKDAARW-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/255f0c59-ed47-43ac-9d74-7b22de14faf1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H35NO5Si3
MW: 393,699
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1009
Num Peaks: 272
 70 71; 71 41; 72 200; 76 62; 77 69; 
 78 5; 79 7; 80 1; 81 2; 82 6; 
 83 5; 84 29; 85 23; 86 103; 87 48; 
 88 78; 89 69; 90 10; 91 5; 92 1; 
 93 7; 94 1; 95 2; 96 12; 97 2; 
 98 13; 99 15; 100 106; 101 235; 102 63; 
 103 1000; 104 100; 105 56; 106 4; 107 2; 
 108 0; 110 1; 111 1; 112 7; 113 7; 
 114 51; 115 44; 116 222; 117 394; 118 53; 
 119 42; 120 5; 121 3; 122 1; 123 1; 
 124 1; 125 0; 126 2; 127 2; 128 56; 
 129 30; 130 380; 131 83; 132 45; 133 159; 
 134 25; 135 19; 136 2; 137 1; 138 0; 
 139 0; 140 1; 141 1; 142 13; 143 9; 
 144 251; 145 63; 146 23; 150 8; 151 4; 
 152 1; 153 0; 154 1; 155 1; 156 6; 
 157 3; 158 201; 159 32; 160 91; 161 16; 
 162 5; 163 6; 164 1; 165 1; 166 0; 
 167 0; 168 2; 169 1; 170 6; 171 3; 
 172 24; 173 12; 174 18; 175 6; 176 3; 
 177 65; 178 11; 179 6; 180 1; 181 1; 
 182 0; 183 0; 184 1; 185 1; 186 112; 
 187 23; 188 30; 189 6; 190 5; 191 29; 
 192 6; 193 3; 194 0; 195 0; 196 0; 
 197 1; 198 1; 199 0; 200 2; 201 1; 
 202 12; 203 4; 204 30; 205 8; 206 3; 
 207 2; 208 1; 209 0; 210 0; 211 0; 
 212 0; 213 2; 214 2; 215 1; 216 6; 
 217 3; 218 51; 219 23; 220 7; 221 4; 
 222 1; 223 1; 224 0; 225 0; 226 0; 
 228 0; 229 0; 230 4; 231 2; 232 351; 
 233 101; 234 42; 235 8; 236 2; 237 1; 
 238 0; 239 0; 240 0; 241 0; 242 0; 
 243 0; 244 1; 245 1; 246 6; 247 5; 
 248 76; 249 30; 250 14; 251 4; 252 1; 
 253 1; 254 1; 255 0; 256 0; 257 0; 
 258 1; 259 1; 260 17; 261 7; 262 120; 
 263 46; 264 19; 265 6; 266 2; 267 1; 
 268 1; 269 1; 270 1; 271 0; 272 0; 
 273 1; 274 10; 275 8; 276 741; 277 185; 
 278 83; 279 15; 280 4; 281 2; 282 1; 
 283 1; 284 1; 285 0; 288 2; 289 3; 
 290 377; 291 91; 292 45; 293 9; 294 3; 
 295 1; 296 0; 297 0; 303 30; 304 8; 
 305 6; 306 4; 307 1; 308 1; 309 0; 
 310 0; 311 0; 320 0; 321 1; 322 10; 
 323 5; 324 3; 325 1; 326 0; 334 0; 
 335 0; 336 0; 337 0; 338 0; 339 0; 
 340 0; 341 0; 342 0; 343 1; 344 0; 
 348 0; 349 2; 350 101; 351 42; 352 20; 
 353 6; 354 1; 355 0; 365 0; 366 0; 
 367 0; 368 0; 369 0; 370 0; 371 0; 
 377 1; 378 19; 379 6; 380 3; 381 1; 
 392 1; 393 15; 394 6; 395 2; 396 0; 
 397 0; 416 0; 

Name: M000983_A174020-101-xxx_NA_586037,38_PRED_MDN35_FAME_Benzimidazole, 5,6-dimethyl-
Synon: MST N: Benzimidazole, 5,6-dimethyl-
Synon: RI: 586037,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A174020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A174020-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000983_NA_correct
Synon: METB N: 5,6-dimethyl-1H-benzimidazole
Synon: METB N: 5,6-dimethylbenzimidazole
Synon: METB N: 5,6-Dimethylbenzimidazole
Synon: METB N: B000152
Synon: METB N: Benzimidazole, 5,6-dimethyl-
Synon: METB N: Dimedazol
Synon: METB N: Dimedazole
Synon: METB N: Dimesol
Synon: METB N: Dimethylbenzimidazole
Synon: METB N: Dimezol
Synon: METB CAS: 582-60-5
Synon: METB KEGG: C03114
Synon: METB InChI: InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
Synon: METB InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b97e9041-ba87-4952-8be7-e80b4e480262.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C9H10N2
MW: 146,190
CAS#: 582-60-5
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1010
Num Peaks: 468
 71 0; 72 55; 76 111; 77 151; 78 70; 
 79 33; 80 11; 81 6; 82 1; 83 0; 
 84 2; 85 6; 86 13; 87 17; 88 19; 
 89 140; 90 82; 91 260; 92 63; 93 16; 
 94 3; 95 3; 96 0; 97 1; 98 3; 
 99 5; 100 4; 101 9; 102 30; 103 29; 
 104 92; 105 29; 106 5; 107 2; 108 1; 
 109 1; 110 1; 111 1; 112 0; 113 1; 
 114 8; 115 11; 116 100; 117 88; 118 136; 
 119 75; 120 8; 121 5; 122 1; 123 0; 
 124 0; 127 1; 128 18; 129 13; 130 7; 
 131 1000; 132 97; 133 7; 134 1; 135 2; 
 136 1; 137 1; 138 1; 139 1; 140 0; 
 141 1; 142 5; 143 42; 144 32; 145 682; 
 146 810; 150 1; 151 0; 152 0; 156 0; 
 157 0; 158 0; 159 0; 160 1; 161 6; 
 162 2; 163 0; 164 0; 165 0; 166 0; 
 168 0; 169 0; 170 0; 171 0; 172 1; 
 173 0; 174 0; 175 0; 176 0; 177 0; 
 180 0; 181 1; 182 0; 183 0; 184 0; 
 185 0; 186 0; 187 0; 188 0; 189 2; 
 190 1; 191 0; 192 0; 193 0; 194 0; 
 195 1; 196 0; 198 0; 199 0; 200 0; 
 201 0; 202 0; 203 2; 204 3; 205 1; 
 206 0; 207 0; 208 0; 209 4; 210 1; 
 211 0; 214 0; 215 0; 216 0; 217 0; 
 218 1; 219 0; 220 0; 221 0; 224 0; 
 225 0; 226 0; 227 0; 228 0; 229 0; 
 230 0; 231 0; 232 0; 233 0; 235 0; 
 236 0; 237 0; 238 0; 240 0; 241 0; 
 243 0; 245 0; 246 0; 247 0; 248 0; 
 249 0; 251 0; 253 0; 255 0; 256 0; 
 257 0; 258 0; 259 0; 260 0; 261 0; 
 262 0; 263 0; 264 0; 265 0; 266 0; 
 267 0; 268 0; 269 0; 270 0; 271 0; 
 272 0; 273 0; 274 0; 275 0; 276 0; 
 277 0; 278 0; 279 0; 281 0; 282 0; 
 283 0; 285 0; 286 0; 287 0; 288 0; 
 289 0; 291 0; 292 0; 293 0; 294 0; 
 296 0; 297 0; 298 0; 299 0; 300 0; 
 301 0; 302 0; 303 0; 304 0; 305 0; 
 306 0; 307 0; 308 0; 309 0; 311 0; 
 312 0; 313 0; 314 0; 315 0; 316 0; 
 317 0; 318 0; 319 0; 320 0; 321 0; 
 322 0; 323 0; 324 0; 325 0; 326 0; 
 327 0; 328 0; 329 0; 330 0; 331 0; 
 332 0; 333 0; 334 0; 335 0; 336 0; 
 337 0; 338 0; 339 0; 340 0; 341 0; 
 342 0; 343 0; 344 0; 345 0; 346 0; 
 348 0; 349 0; 350 0; 351 0; 352 0; 
 353 0; 354 0; 355 0; 356 0; 357 0; 
 358 0; 360 0; 361 0; 362 0; 363 0; 
 364 0; 365 0; 366 0; 367 0; 368 0; 
 370 0; 371 0; 372 0; 373 0; 374 0; 
 375 0; 376 0; 377 0; 380 0; 381 0; 
 382 0; 383 0; 384 0; 385 0; 386 0; 
 388 0; 389 0; 390 0; 391 0; 392 0; 
 393 0; 394 0; 395 0; 396 0; 398 0; 
 399 0; 400 0; 401 0; 402 0; 403 0; 
 404 0; 405 0; 407 0; 408 0; 409 0; 
 410 0; 411 0; 412 0; 413 0; 414 0; 
 415 0; 417 0; 418 0; 419 0; 420 0; 
 421 0; 422 0; 423 0; 424 0; 425 0; 
 426 0; 427 0; 428 0; 429 0; 433 0; 
 435 0; 436 0; 437 0; 438 0; 439 0; 
 440 0; 441 0; 442 0; 443 0; 444 0; 
 445 0; 446 0; 447 0; 448 0; 449 0; 
 450 0; 451 0; 452 0; 454 0; 455 0; 
 456 1; 457 0; 458 0; 459 0; 460 0; 
 461 0; 462 0; 463 0; 464 0; 465 0; 
 467 0; 468 0; 470 0; 471 0; 473 0; 
 474 0; 475 0; 477 0; 478 0; 479 0; 
 481 0; 482 0; 483 0; 484 0; 485 0; 
 486 0; 488 0; 489 0; 490 0; 491 0; 
 492 0; 495 0; 496 0; 497 0; 498 0; 
 499 0; 501 0; 502 0; 503 0; 504 0; 
 505 0; 506 0; 507 0; 508 0; 509 0; 
 510 0; 511 0; 512 0; 513 0; 514 0; 
 515 0; 517 0; 518 0; 519 0; 520 0; 
 521 0; 522 0; 523 0; 524 0; 525 0; 
 526 0; 527 0; 528 0; 529 0; 530 0; 
 531 0; 533 0; 534 0; 535 0; 536 0; 
 537 0; 538 0; 539 0; 540 0; 541 0; 
 542 0; 543 0; 545 0; 546 0; 547 0; 
 548 0; 550 0; 551 0; 552 0; 553 0; 
 554 0; 555 0; 556 0; 557 0; 558 0; 
 559 0; 560 0; 561 0; 562 0; 563 0; 
 565 0; 566 0; 567 0; 568 0; 569 0; 
 570 0; 571 0; 572 0; 574 0; 575 0; 
 576 0; 577 0; 578 0; 579 0; 581 0; 
 582 0; 583 0; 584 0; 585 0; 586 0; 
 587 0; 588 0; 590 0; 591 0; 592 0; 
 593 0; 594 0; 595 0; 596 0; 597 0; 
 598 0; 599 0; 600 0; 

Name: M000000_A174023-101-xxx_NA_578779,31_PRED_MDN35_FAME_Tricarballylic-acid_3TMS
Synon: MST N: Tricarballylic-acid_3TMS
Synon: RI: 578779,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A174023-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A174023-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2c5c699a-b2ba-4354-b8e1-3a77edd6d745.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1011
Num Peaks: 155
 70 27; 71 20; 72 129; 76 61; 77 34; 
 78 3; 79 3; 81 3; 82 3; 83 14; 
 84 10; 85 41; 86 3; 87 10; 88 17; 
 89 20; 91 3; 93 3; 95 252; 96 14; 
 97 27; 98 14; 99 126; 100 17; 101 41; 
 102 7; 103 20; 104 3; 105 7; 111 7; 
 113 51; 114 3; 115 24; 116 122; 117 105; 
 118 17; 119 24; 120 3; 122 3; 123 14; 
 125 14; 126 3; 127 3; 128 3; 129 218; 
 130 31; 131 92; 132 14; 133 350; 134 51; 
 135 44; 136 3; 141 207; 142 31; 143 61; 
 144 7; 145 10; 150 95; 151 44; 152 3; 
 153 7; 155 14; 156 17; 157 44; 158 17; 
 159 14; 160 3; 161 10; 162 17; 163 31; 
 164 7; 165 3; 169 218; 170 27; 171 112; 
 172 14; 173 24; 174 3; 175 10; 176 3; 
 177 7; 184 432; 185 1000; 186 170; 187 75; 
 188 7; 189 44; 190 17; 191 17; 192 3; 
 193 3; 197 17; 199 3; 201 3; 203 17; 
 204 231; 205 51; 206 24; 207 10; 212 34; 
 213 31; 214 7; 215 177; 216 27; 217 752; 
 218 156; 219 75; 220 10; 221 54; 222 10; 
 223 7; 229 7; 231 177; 232 37; 233 17; 
 234 3; 243 37; 244 7; 245 105; 246 20; 
 247 51; 248 10; 249 3; 257 3; 258 7; 
 259 330; 260 75; 261 44; 262 7; 273 10; 
 274 58; 275 75; 276 17; 277 7; 287 75; 
 288 17; 289 58; 290 14; 291 7; 302 211; 
 303 102; 304 37; 305 10; 319 3; 333 3; 
 335 3; 348 7; 349 51; 350 14; 351 7; 
 377 908; 378 303; 379 160; 380 37; 381 10; 

Name: M000000_A174024-101-xxx_NA_581678,81_PRED_MDN35_FAME_Unknown#sst-cgl-058
Synon: MST N: Unknown#sst-cgl-058
Synon: RI: 581678,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A174024-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A174024-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fdfbe675-63b6-4176-abd2-703072ef6008.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1012
Num Peaks: 150
 70 6; 71 4; 72 20; 76 9; 77 107; 
 78 10; 79 8; 80 3; 81 3; 82 3; 
 83 12; 84 5; 85 6; 86 4; 87 3; 
 88 5; 89 3; 91 14; 92 3; 94 4; 
 95 4; 96 3; 97 5; 98 5; 99 10; 
 100 33; 101 18; 102 10; 103 12; 104 8; 
 105 2; 107 3; 108 5; 110 35; 111 4; 
 112 12; 113 13; 114 6; 115 5; 116 42; 
 117 12; 118 8; 119 4; 120 1; 123 3; 
 124 21; 125 6; 126 5; 127 4; 128 28; 
 129 26; 130 14; 131 14; 132 6; 133 34; 
 134 98; 135 13; 136 6; 137 2; 138 1; 
 139 23; 140 63; 141 11; 142 8; 144 6; 
 145 16; 150 2; 151 8; 152 5; 153 5; 
 154 3; 155 5; 156 67; 157 13; 158 8; 
 159 2; 160 2; 163 2; 166 11; 167 2; 
 168 5; 169 4; 170 10; 172 6; 173 48; 
 174 4; 175 2; 182 4; 184 119; 185 15; 
 186 8; 187 2; 191 13; 193 2; 196 3; 
 197 3; 198 12; 199 2; 200 13; 201 2; 
 202 2; 203 2; 212 29; 213 9; 214 8; 
 215 2; 224 3; 226 3; 227 6; 228 1000; 
 229 214; 230 94; 231 14; 232 3; 235 1; 
 238 1; 240 6; 242 1; 243 5; 245 4; 
 249 2; 257 3; 258 12; 260 1; 264 1; 
 265 113; 266 19; 267 10; 268 1; 287 1; 
 302 24; 303 6; 304 3; 330 34; 331 10; 
 332 4; 346 20; 347 6; 348 3; 350 3; 
 355 322; 356 82; 357 31; 358 6; 367 1; 
 382 12; 383 3; 384 1; 457 3; 458 1; 

Name: M000000_A174025-101-xxx_NA_578966,62_PRED_MDN35_FAME_Unknown#bth-pae-054
Synon: MST N: Unknown#bth-pae-054
Synon: RI: 578966,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A174025-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A174025-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1a91426d-259c-4e20-8a1d-bdc483769186.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1013
Num Peaks: 100
 70 1000; 71 85; 76 37; 77 95; 78 21; 
 79 15; 80 33; 82 14; 83 18; 84 15; 
 85 13; 86 14; 92 13; 95 30; 96 117; 
 97 20; 98 25; 100 27; 103 25; 105 9; 
 109 13; 110 9; 113 89; 114 21; 118 15; 
 120 27; 123 38; 124 54; 126 8; 127 10; 
 128 9; 129 15; 134 13; 136 5; 139 7; 
 141 11; 142 31; 143 13; 144 76; 145 15; 
 146 102; 151 8; 152 10; 153 15; 154 10; 
 155 10; 158 7; 159 9; 166 18; 168 11; 
 170 44; 183 17; 193 720; 194 64; 195 9; 
 197 19; 198 209; 199 24; 200 13; 201 6; 
 210 8; 211 13; 213 6; 221 12; 226 11; 
 227 11; 233 7; 239 8; 241 311; 242 52; 
 243 14; 245 84; 246 21; 247 6; 255 6; 
 266 62; 267 51; 268 12; 274 8; 280 8; 
 284 9; 288 4; 294 5; 295 45; 296 11; 
 297 5; 299 37; 303 4; 310 42; 311 9; 
 312 4; 313 11; 314 9; 318 3; 323 6; 
 328 12; 355 6; 372 2; 407 3; 419 2; 

Name: M000000_A174026-101-xxx_NA_581772,56_PRED_MDN35_FAME_Unknown#sst-cgl-A11
Synon: MST N: Unknown#sst-cgl-A11
Synon: RI: 581772,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A174026-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A174026-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ef1d69c2-231d-424a-bb0a-3542379fe231.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1014
Num Peaks: 188
 70 57; 72 70; 76 36; 78 8; 79 11; 
 80 10; 81 26; 84 177; 85 11; 92 8; 
 95 11; 96 18; 101 39; 103 118; 106 8; 
 108 4; 112 7; 114 13; 116 45; 117 80; 
 119 23; 120 9; 122 8; 124 7; 125 7; 
 127 11; 128 32; 131 87; 133 95; 134 25; 
 135 13; 136 8; 139 17; 140 14; 142 14; 
 144 18; 145 20; 152 10; 155 59; 159 28; 
 162 3; 164 4; 167 8; 169 39; 171 28; 
 172 11; 174 23; 175 21; 177 15; 179 6; 
 180 3; 181 6; 186 10; 187 9; 188 6; 
 189 105; 190 50; 192 17; 194 7; 197 10; 
 198 9; 199 5; 201 8; 204 262; 205 35; 
 208 11; 210 8; 212 7; 213 12; 215 22; 
 217 1000; 218 200; 219 102; 220 15; 221 13; 
 223 6; 224 4; 225 12; 226 10; 229 13; 
 230 9; 231 31; 233 7; 235 3; 236 3; 
 240 6; 242 2; 243 22; 246 29; 248 7; 
 250 3; 252 2; 253 3; 254 3; 256 4; 
 257 15; 259 33; 260 8; 263 3; 266 3; 
 276 4; 279 2; 280 2; 281 10; 283 11; 
 285 9; 286 3; 287 14; 288 8; 290 3; 
 293 8; 295 2; 300 21; 301 11; 303 4; 
 305 111; 306 112; 308 18; 309 6; 312 2; 
 316 3; 318 3; 320 4; 323 2; 324 1; 
 327 3; 328 3; 330 3; 334 3; 335 9; 
 336 3; 337 2; 339 1; 342 3; 346 3; 
 347 8; 348 16; 349 7; 350 2; 351 2; 
 354 1; 357 6; 361 4; 363 2; 364 3; 
 365 2; 367 2; 368 2; 374 3; 377 4; 
 378 9; 382 2; 383 1; 390 1; 392 65; 
 393 18; 394 3; 396 2; 400 1; 403 2; 
 409 1; 411 1; 418 1; 428 2; 430 2; 
 435 2; 437 2; 441 1; 444 1; 450 2; 
 451 18; 454 2; 455 1; 456 1; 457 1; 
 461 2; 468 1; 469 1; 474 1; 481 1; 
 483 1; 511 1; 534 1; 535 1; 550 1; 
 563 1; 566 1; 577 1; 

Name: M000591_A175001-101-xxx_NA_528624,81_TRUE_MDN35_FAME_Fucose (1MEOX) (4TMS) BP
Synon: MST N: Fucose (1MEOX) (4TMS) BP
Synon: RI: 528624,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A175001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A175001-101-xxx_
Synon: MST SEL MASS: 117|160|364|277|321
Synon: METB: M000591_DL-_correct
Synon: METB N: (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
Synon: METB N: 6-deoxy-D-galactopyranose
Synon: METB N: 6-Deoxy-D-Galactopyranose
Synon: METB N: 6-Deoxy-D-galactose
Synon: METB N: D-(+)-Fucose
Synon: METB N: D-fucopyranose
Synon: METB N: D-Fucose
Synon: METB N: Fucose
Synon: METB N: Galactose, 6-deoxy-
Synon: METB KEGG: C02991
Synon: METB InChI: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3
Synon: METB InChIKey: PNNNRSAQSRJVSB-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, deoxy)
Synon: METB: M000591_D-(+)-_preferred
Synon: METB N: (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
Synon: METB N: 6-deoxy-D-galactopyranose
Synon: METB N: 6-Deoxy-D-Galactopyranose
Synon: METB N: 6-Deoxy-D-galactose
Synon: METB N: D-(+)-Fucose
Synon: METB N: D-fucopyranose
Synon: METB N: D-Fucose
Synon: METB N: Fucose
Synon: METB N: Galactose, 6-deoxy-
Synon: METB CAS: 3615-37-0
Synon: METB KEGG: C00382
Synon: METB MAPMAN: Fucose
Synon: METB InChI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1
Synon: METB InChIKey: SHZGCJCMOBCMKK-SVZMEOIVSA-N
Synon: METB CLASS: Sugar (Hexose, deoxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8bf35b59-a27b-44fe-ab3a-162b14d910d0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H47NO5Si4
MW: 481,923
CAS#: NA
Comment: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1019
Num Peaks: 116
 70 3; 71 5; 76 8; 77 4; 81 7; 
 82 4; 85 10; 86 3; 87 11; 88 3; 
 89 71; 90 7; 91 3; 98 8; 99 5; 
 100 32; 101 24; 102 25; 103 79; 104 8; 
 105 15; 106 2; 111 5; 112 2; 113 3; 
 114 5; 115 21; 116 9; 117 1000; 118 110; 
 119 47; 120 3; 126 2; 127 6; 128 4; 
 129 72; 130 19; 131 62; 132 10; 133 68; 
 134 9; 135 5; 140 3; 141 2; 142 3; 
 143 24; 144 5; 145 6; 150 2; 151 2; 
 155 2; 156 2; 157 3; 158 3; 159 4; 
 160 120; 161 60; 162 11; 163 12; 164 2; 
 171 7; 172 10; 173 6; 174 2; 175 3; 
 177 5; 186 3; 188 2; 189 17; 190 4; 
 191 23; 192 4; 193 2; 200 5; 201 14; 
 202 4; 203 14; 204 20; 205 12; 206 3; 
 207 3; 214 5; 215 2; 216 3; 217 17; 
 218 6; 219 49; 220 10; 221 8; 222 2; 
 230 2; 231 16; 232 6; 233 33; 234 8; 
 235 8; 236 2; 243 4; 244 6; 245 3; 
 246 4; 254 2; 262 2; 270 3; 274 2; 
 277 78; 278 21; 279 11; 280 3; 291 5; 
 293 4; 294 1; 305 3; 321 20; 322 8; 
 323 5; 

Name: M000186_A175002-101-xxx_NA_519185,38_PRED_MDN35_FAME_Putrescine (4TMS)
Synon: MST N: Putrescine (4TMS)
Synon: RI: 519185,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A175002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A175002-101-xxx_
Synon: MST SEL MASS: 174|361|214|100|200
Synon: METB: M000186_no_preferred
Synon: METB N: 1,4-Butanediamine
Synon: METB N: 1,4-butylenediamine
Synon: METB N: 1,4-DIAMINOBUTANE
Synon: METB N: 1,4-tetramethylenediamine
Synon: METB N: Butane, 1,4-diamino-
Synon: METB N: butane-1,4-diamine
Synon: METB N: butylenediamine
Synon: METB N: H2N(CH2)4NH2
Synon: METB N: Putrescin
Synon: METB N: putrescina
Synon: METB N: putrescine
Synon: METB N: Putrescine
Synon: METB N: Putreszin
Synon: METB N: Tetramethylendiamin
Synon: METB N: Tetramethylenediamine
Synon: METB CAS: 110-60-1
Synon: METB KEGG: C00134
Synon: METB MAPMAN: putrescine
Synon: METB InChI: InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
Synon: METB InChIKey: KIDHWZJUCRJVML-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Poly)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a0782212-49cd-4567-b538-534176bb77d5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H44N2Si4
MW: 376,876
CAS#: 39772-63-9
Comment: consensus spectrum of 24 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1020
Num Peaks: 56
 86 199; 87 21; 88 10; 98 12; 99 30; 
 100 106; 101 19; 102 15; 110 9; 112 13; 
 113 10; 114 23; 115 13; 116 24; 117 23; 
 124 2; 126 29; 128 16; 130 66; 131 30; 
 132 14; 140 11; 142 30; 143 7; 144 10; 
 146 39; 156 6; 158 11; 160 6; 161 5; 
 170 5; 171 4; 172 61; 173 18; 174 1000; 
 175 182; 176 83; 177 10; 178 3; 186 8; 
 187 13; 188 8; 198 4; 200 59; 201 12; 
 202 10; 203 2; 214 92; 215 21; 216 9; 
 228 3; 361 14; 362 6; 363 4; 376 7; 
 377 4; 

Name: M000000_A175003-101-xxx_NA_578954_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 578954
Synon: RI MDN35 FAME: PRED
Synon: MST: A175003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A175003-101-xxx_
Synon: MST SEL MASS: 274|184|112|156|84
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f3548c43-e458-4aab-bc7b-01d74f946e8a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1021
Num Peaks: 13
 78 109; 84 658; 100 125; 112 1000; 115 109; 
 129 163; 131 86; 133 169; 156 153; 184 93; 
 194 153; 274 850; 275 188; 

Name: M001180_A175004-101-xxx_NA_580326,75_TRUE_MDN35_FAME_Lyxonic acid-1,4-lactone (3TMS)
Synon: MST N: Lyxonic acid-1,4-lactone (3TMS)
Synon: RI: 580326,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A175004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A175004-101-xxx_
Synon: MST SEL MASS: 364|259|246|217|117
Synon: METB: M001180_NA_correct
Synon: METB N: Lyxonic acid-1,4-lactone
Synon: METB KEGG: C00652
Synon: METB InChI: InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4+/m1/s1
Synon: METB InChIKey: CUOKHACJLGPRHD-UZBSEBFBSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/09864952-f34c-4005-a9c5-c02db9f37c5b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H32O5Si3
MW: 364,658
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1022
Num Peaks: 274
 70 38; 71 60; 72 105; 76 54; 77 45; 
 78 2; 79 3; 80 2; 81 5; 82 4; 
 83 35; 84 11; 85 71; 86 16; 87 59; 
 88 18; 89 246; 90 20; 91 39; 92 1; 
 93 1; 94 5; 95 8; 96 4; 97 12; 
 98 12; 99 55; 100 10; 101 212; 102 490; 
 103 382; 104 53; 105 39; 106 4; 107 3; 
 108 2; 109 3; 110 1; 111 34; 112 7; 
 113 53; 114 10; 115 76; 116 43; 117 1000; 
 118 98; 119 99; 120 11; 121 7; 122 2; 
 123 2; 124 1; 125 9; 126 3; 127 24; 
 128 13; 129 218; 130 371; 131 184; 132 40; 
 133 484; 134 65; 135 60; 136 6; 137 3; 
 138 1; 139 2; 140 3; 141 13; 142 13; 
 143 74; 144 11; 145 18; 146 5; 150 48; 
 151 28; 152 3; 153 2; 154 2; 155 3; 
 156 6; 157 26; 158 6; 159 17; 160 4; 
 161 7; 162 2; 163 16; 164 3; 165 3; 
 166 1; 167 1; 168 1; 169 37; 170 6; 
 171 4; 172 2; 173 11; 174 4; 175 15; 
 176 4; 177 24; 178 5; 179 3; 180 1; 
 181 1; 182 1; 183 2; 184 1; 185 8; 
 186 3; 187 15; 188 4; 189 189; 190 37; 
 191 61; 192 13; 193 35; 194 7; 195 4; 
 196 1; 197 2; 198 1; 199 3; 200 1; 
 201 10; 202 3; 203 107; 204 303; 205 69; 
 206 31; 207 14; 208 3; 209 2; 210 1; 
 211 1; 212 0; 213 1; 214 1; 215 216; 
 216 47; 217 503; 218 126; 219 61; 220 19; 
 221 36; 222 9; 223 5; 224 2; 225 1; 
 226 0; 227 0; 228 0; 229 3; 230 24; 
 231 230; 232 52; 233 31; 234 6; 235 2; 
 236 1; 237 1; 238 1; 239 1; 240 1; 
 241 1; 242 1; 243 8; 244 12; 245 6; 
 246 290; 247 71; 248 33; 249 6; 250 2; 
 251 1; 252 0; 253 0; 254 1; 256 0; 
 257 15; 258 4; 259 142; 260 32; 261 17; 
 262 3; 263 1; 264 1; 265 1; 266 1; 
 267 0; 268 0; 269 0; 273 0; 274 10; 
 275 3; 276 2; 277 2; 278 1; 279 1; 
 280 0; 281 0; 282 0; 287 0; 288 0; 
 289 0; 290 0; 291 10; 292 4; 293 2; 
 294 1; 295 1; 296 0; 297 0; 298 0; 
 299 0; 300 0; 301 0; 302 0; 303 1; 
 304 1; 305 4; 306 2; 307 4; 308 1; 
 309 1; 310 1; 311 1; 312 0; 313 0; 
 314 0; 315 0; 316 0; 317 0; 318 0; 
 319 3; 320 1; 321 4; 322 1; 323 1; 
 324 0; 325 0; 326 0; 327 0; 328 0; 
 329 0; 330 0; 331 7; 332 3; 333 2; 
 334 1; 335 0; 336 0; 337 0; 339 0; 
 340 0; 341 0; 342 0; 348 0; 349 29; 
 350 9; 351 4; 352 1; 353 0; 363 1; 
 364 86; 365 29; 366 15; 367 3; 368 1; 
 369 0; 388 0; 437 0; 579 0; 

Name: M000000_A175005-101-xxx_NA_578498,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 578498,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A175005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A175005-101-xxx_
Synon: MST SEL MASS: 211|299|357|315|341
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6590ec91-d323-4b29-93c0-074dc9a314c8.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1023
Num Peaks: 74
 89 517; 90 34; 91 27; 101 63; 105 52; 
 106 15; 107 15; 119 22; 121 19; 133 244; 
 134 17; 135 112; 137 54; 159 1000; 161 13; 
 177 11; 179 13; 181 52; 190 7; 191 17; 
 193 30; 195 73; 196 9; 207 44; 209 8; 
 211 455; 212 69; 213 25; 225 80; 227 433; 
 228 59; 229 33; 244 9; 252 6; 253 67; 
 254 10; 267 8; 269 13; 282 4; 298 19; 
 299 261; 300 63; 301 29; 311 5; 313 6; 
 314 9; 315 100; 316 26; 317 10; 326 7; 
 328 6; 329 7; 330 5; 334 7; 335 4; 
 339 5; 340 7; 341 51; 342 25; 343 12; 
 356 26; 357 150; 358 45; 359 21; 373 17; 
 400 17; 401 75; 402 23; 403 10; 456 5; 
 496 6; 511 8; 559 4; 587 3; 

Name: M000000_A175006-101-xxx_NA_580161,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 580161,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A175006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A175006-101-xxx_
Synon: MST SEL MASS: 131|173|285|226|241
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0257d40c-8737-48fe-bb8b-0d4496af9868.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1024
Num Peaks: 89
 70 52; 72 43; 76 48; 77 48; 80 26; 
 81 37; 82 209; 83 139; 84 223; 85 97; 
 86 56; 87 21; 88 18; 93 7; 95 40; 
 96 28; 97 38; 98 92; 99 188; 100 163; 
 102 29; 108 9; 109 41; 110 173; 111 42; 
 112 41; 114 29; 115 76; 116 411; 117 70; 
 118 27; 122 9; 123 20; 124 52; 125 22; 
 126 23; 127 41; 128 66; 129 40; 130 42; 
 131 1000; 132 181; 134 19; 136 26; 139 12; 
 140 22; 142 71; 143 139; 144 123; 145 48; 
 151 87; 152 35; 154 19; 155 85; 156 113; 
 157 41; 158 467; 160 383; 161 46; 162 16; 
 166 21; 167 22; 168 15; 170 38; 171 37; 
 172 88; 173 884; 174 151; 175 45; 180 10; 
 182 44; 183 34; 184 136; 185 30; 186 34; 
 198 41; 199 39; 200 108; 201 129; 202 234; 
 203 30; 208 7; 226 89; 241 116; 242 25; 
 243 8; 256 14; 285 107; 286 20; 

Name: M000201_A175007-101-xxx_NA_589111,5_PRED_MDN35_FAME_Glucose, 3-deoxy-, D- (1MEOX) (4TMS)
Synon: MST N: Glucose, 3-deoxy-, D- (1MEOX) (4TMS)
Synon: RI: 589111,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A175007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A175007-101-xxx_
Synon: MST SEL MASS: 160|186|276|133|82
Synon: METB: M000201_L-_rare
Synon: METB N: Glucose, 3-deoxy-
Synon: METB KEGG: C06474
Synon: METB MAPMAN: 3-Deoxyglucose
Synon: METB InChI: InChI=1S/C6H12O5/c7-2-4(9)1-5(10)6(11)3-8/h2,4-6,8-11H,1,3H2/t4-,5+,6+/m1/s1
Synon: METB InChIKey: KDSPLKNONIUZSZ-SRQIZXRXSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, deoxy)
Synon: METB: M000201_D-_preferred
Synon: METB N: Glucose, 3-deoxy-
Synon: METB KEGG: C06474
Synon: METB MAPMAN: 3-Deoxyglucose
Synon: METB InChI: InChI=1S/C6H12O5/c7-2-4(9)1-5(10)6(11)3-8/h2,4-6,8-11H,1,3H2/t4-,5+,6-/m1/s1
Synon: METB InChIKey: KDSPLKNONIUZSZ-NGJCXOISSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, deoxy)
Synon: METB: M000201_DL-_correct
Synon: METB N: Glucose, 3-deoxy-
Synon: METB KEGG: C06474
Synon: METB MAPMAN: 3-Deoxyglucose
Synon: METB InChI: InChI=1S/C6H12O5/c7-2-4(9)1-5(10)6(11)3-8/h2,4-6,8-11H,1,3H2
Synon: METB InChIKey: KDSPLKNONIUZSZ-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, deoxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b5affb01-1bef-40fd-b882-29a2cd7aa4a9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H47NO5Si4
MW: 481,923
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1025
Num Peaks: 184
 70 7; 71 12; 72 33; 76 13; 77 8; 
 78 2; 79 2; 80 13; 81 17; 82 265; 
 83 17; 84 8; 85 13; 86 38; 87 17; 
 88 12; 89 182; 90 15; 91 10; 92 2; 
 94 2; 95 2; 96 2; 97 3; 98 17; 
 99 17; 100 27; 101 88; 102 17; 103 222; 
 104 22; 105 127; 106 13; 107 7; 108 8; 
 109 2; 110 8; 111 7; 112 10; 113 15; 
 114 77; 115 27; 116 37; 117 123; 118 17; 
 119 22; 120 2; 121 2; 122 3; 125 2; 
 126 5; 127 7; 128 23; 129 108; 130 37; 
 131 58; 132 13; 133 143; 134 20; 135 13; 
 136 2; 139 3; 140 8; 141 3; 142 5; 
 143 12; 144 3; 145 23; 146 5; 150 5; 
 151 2; 152 3; 153 2; 154 3; 155 13; 
 156 17; 157 3; 158 13; 159 5; 160 1000; 
 161 167; 162 55; 163 20; 164 3; 165 3; 
 166 3; 167 2; 168 13; 169 5; 170 3; 
 171 3; 172 10; 173 3; 174 3; 175 10; 
 176 2; 177 10; 178 2; 179 2; 180 13; 
 181 8; 182 7; 183 2; 184 2; 185 2; 
 186 447; 187 72; 188 37; 189 27; 190 7; 
 191 52; 192 10; 193 5; 196 2; 198 12; 
 199 2; 200 3; 201 2; 202 2; 203 8; 
 204 23; 205 55; 206 12; 207 10; 208 2; 
 212 20; 213 3; 214 3; 215 3; 216 5; 
 217 75; 218 30; 219 13; 220 3; 221 12; 
 222 3; 223 2; 228 2; 229 2; 230 3; 
 231 8; 232 2; 233 2; 234 7; 235 2; 
 240 3; 241 2; 242 5; 243 13; 244 18; 
 245 8; 246 3; 247 2; 255 2; 256 2; 
 270 7; 271 2; 274 2; 275 2; 276 327; 
 277 88; 278 40; 279 7; 280 2; 286 5; 
 287 2; 288 10; 289 2; 290 2; 291 10; 
 292 3; 293 2; 302 5; 303 2; 317 7; 
 318 2; 360 10; 361 3; 362 2; 376 3; 
 378 7; 379 2; 435 2; 436 2; 

Name: M000000_A175008-101-xxx_NA_582580,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 582580,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A175008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A175008-101-xxx_
Synon: MST SEL MASS: 392|302|436|276|227
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/741d97d6-e08f-45a8-a2a4-35e151fe3efa.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1026
Num Peaks: 44
 84 96; 89 1000; 90 96; 101 96; 103 337; 
 105 96; 114 48; 117 96; 126 96; 128 48; 
 129 96; 131 96; 133 288; 145 144; 154 96; 
 158 48; 159 48; 161 96; 163 288; 172 240; 
 173 48; 177 48; 188 48; 189 48; 191 48; 
 200 48; 203 48; 214 48; 227 192; 228 48; 
 244 48; 246 48; 249 48; 276 337; 277 48; 
 302 567; 303 144; 304 48; 319 48; 320 48; 
 392 663; 393 192; 394 48; 436 48; 

Name: M000000_A175010-101-xxx_NA_584165,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 584165,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A175010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A175010-101-xxx_
Synon: MST SEL MASS: 292|465|261|347|273
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/37dd0b78-3c22-48de-8471-4f2d8779d90b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1027
Num Peaks: 42
 71 175; 102 132; 117 88; 129 518; 130 132; 
 131 132; 133 219; 143 175; 157 44; 183 175; 
 185 88; 191 88; 207 44; 217 263; 218 44; 
 219 44; 220 44; 221 263; 222 44; 231 88; 
 245 44; 246 44; 257 263; 258 44; 259 88; 
 261 605; 262 132; 263 44; 273 561; 274 132; 
 275 44; 277 88; 292 1000; 293 263; 294 132; 
 305 88; 347 175; 348 44; 363 44; 393 88; 
 465 88; 466 44; 

Name: M001165_A175012-101-xxx_NA_580531,69_TRUE_MDN35_FAME_Glutamine, N-gamma-ethyl- (3TMS)
Synon: MST N: Glutamine, N-gamma-ethyl- (3TMS)
Synon: RI: 580531,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A175012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A175012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001165_NA_correct
Synon: METB N: (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid
Synon: METB N: Glutamine, N-gamma-ethyl-
Synon: METB N: N(5)-ethyl-L-glutamine
Synon: METB N: N5-Ethyl-L-glutamine
Synon: METB KEGG: C01047
Synon: METB InChI: InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
Synon: METB InChIKey: DATAGRPVKZEWHA-YFKPBYRVSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3f124dac-c703-446e-ab12-ada8ae8a5549.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H38N2O3Si3
MW: 390,741
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1028
Num Peaks: 194
 70 94; 71 28; 72 158; 76 70; 77 61; 
 79 11; 80 18; 81 40; 82 377; 83 120; 
 84 144; 85 41; 86 84; 87 46; 88 15; 
 89 11; 90 3; 91 2; 92 5; 93 6; 
 94 38; 95 17; 96 16; 97 11; 98 39; 
 99 32; 100 390; 101 106; 102 130; 103 56; 
 104 10; 105 8; 107 1; 108 3; 109 37; 
 110 24; 111 339; 112 103; 113 29; 114 83; 
 115 88; 116 155; 117 57; 118 21; 119 14; 
 120 3; 121 2; 122 3; 123 2; 124 5; 
 125 4; 126 21; 127 8; 128 561; 129 142; 
 130 76; 131 89; 132 62; 133 140; 134 22; 
 135 12; 136 2; 138 7; 139 25; 140 51; 
 141 13; 142 45; 143 44; 144 182; 145 36; 
 146 37; 150 6; 151 4; 152 5; 153 8; 
 154 37; 155 33; 156 431; 157 75; 158 168; 
 159 1000; 160 149; 161 54; 162 6; 163 4; 
 164 1; 165 2; 166 3; 167 64; 168 20; 
 169 7; 170 37; 171 8; 172 144; 173 38; 
 174 20; 175 4; 177 2; 178 0; 181 2; 
 182 8; 183 730; 184 395; 185 107; 186 27; 
 187 5; 188 60; 189 15; 190 8; 191 3; 
 192 1; 196 2; 197 2; 198 2; 199 6; 
 200 8; 201 50; 202 19; 203 13; 204 6; 
 205 1; 207 0; 210 5; 211 11; 212 5; 
 213 10; 214 12; 215 5; 216 75; 217 17; 
 218 52; 219 13; 220 5; 221 11; 222 3; 
 223 1; 225 1; 226 1; 227 3; 228 12; 
 229 8; 230 20; 231 8; 232 10; 233 3; 
 235 1; 236 1; 237 1; 238 1; 239 1; 
 240 2; 241 4; 242 3; 243 13; 244 5; 
 246 2; 248 7; 249 3; 253 0; 256 1; 
 257 45; 258 15; 259 5; 260 3; 262 1; 
 263 0; 271 3; 272 5; 273 679; 274 185; 
 275 73; 276 19; 277 4; 283 4; 285 42; 
 286 13; 287 5; 288 1; 291 2; 293 1; 
 300 2; 301 23; 302 6; 303 2; 304 1; 
 346 11; 347 12; 348 4; 375 21; 376 7; 
 377 3; 390 9; 391 4; 582 0; 

Name: M000980_A175013-101-xxx_NA_615352,25_TRUE_MDN35_FAME_Putrescine, N-acetyl- (2TMS)
Synon: MST N: Putrescine, N-acetyl- (2TMS)
Synon: RI: 615352,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A175013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A175013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000980_NA_correct
Synon: METB N: N-(4-aminobutyl)acetamide
Synon: METB N: N-acetylputrescine
Synon: METB N: Putrescine, N-acetyl-
Synon: METB KEGG: C02714
Synon: METB InChI: InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)
Synon: METB InChIKey: KLZGKIDSEJWEDW-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a7e125be-13bf-49f5-a8fc-d6bbd3f51d85.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H30N2OSi2
MW: 274,551
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1029
Num Peaks: 141
 70 269; 71 31; 72 58; 76 10; 77 6; 
 78 1; 79 3; 80 1; 81 2; 82 9; 
 83 9; 84 310; 85 41; 86 652; 87 73; 
 88 34; 89 5; 90 1; 91 0; 92 0; 
 93 1; 94 1; 95 2; 96 28; 97 6; 
 98 21; 99 22; 100 340; 101 49; 102 56; 
 103 11; 104 6; 105 2; 106 0; 109 1; 
 110 5; 111 4; 112 69; 113 20; 114 23; 
 115 23; 116 52; 117 33; 118 10; 119 4; 
 122 15; 123 2; 124 2; 125 1; 126 8; 
 127 4; 128 30; 129 17; 130 86; 131 42; 
 132 33; 133 24; 134 5; 135 2; 136 1; 
 137 0; 138 0; 140 3; 141 5; 142 60; 
 143 11; 144 35; 145 17; 146 52; 150 1; 
 154 1; 155 1; 156 5; 157 2; 158 12; 
 159 5; 160 4; 161 2; 162 1; 168 1; 
 169 3; 170 9; 171 4; 172 21; 173 44; 
 174 1000; 175 183; 176 93; 177 11; 178 3; 
 179 1; 180 0; 181 0; 183 2; 184 2; 
 185 3; 186 4; 187 2; 188 1; 189 1; 
 190 2; 191 0; 192 0; 199 1; 200 4; 
 201 52; 202 11; 203 3; 204 1; 205 0; 
 206 0; 214 1; 215 2; 216 5; 217 1; 
 218 8; 219 2; 220 1; 229 0; 230 0; 
 231 0; 232 0; 234 0; 241 0; 242 0; 
 243 2; 244 1; 245 0; 246 0; 259 31; 
 260 7; 261 3; 262 0; 274 3; 275 1; 
 276 0; 277 0; 331 0; 347 0; 481 0; 
 538 0; 

Name: M001204_A175015-101-xxx_NA_588552,44_PRED_MDN35_FAME_DMDP (5TMS)
Synon: MST N: DMDP (5TMS)
Synon: RI: 588552,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A175015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A175015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001204_2R,3R,4R,5R_correct
Synon: METB N: (2R,3R,4R,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
Synon: METB N: (2R,3R,4R,5R)-2,5-Bis-hydroxymethyl-pyrrolidine-3,4-diol
Synon: METB N: 2,5-dideoxy-2,5-imino-D-mannitol
Synon: METB N: 2,5-DIDEOXY-2,5-IMINO-D-MANNITOL
Synon: METB N: DMDP
Synon: METB KEGG: C10143
Synon: METB InChI: InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1
Synon: METB InChIKey: PFYHYHZGDNWFIF-KVTDHHQDSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5eb3174c-2f53-48af-8617-014e04074e57.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C21H53NO4Si5
MW: 524,078
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1030
Num Peaks: 273
 88 16; 121 0; 123 0; 146 2; 162 3; 
 176 2; 177 1; 180 0; 183 0; 189 3; 
 191 7; 194 0; 195 1; 197 0; 199 3; 
 202 0; 203 1; 204 9; 205 14; 206 1; 
 207 7; 208 1; 210 3; 211 3; 214 15; 
 215 7; 216 89; 217 137; 219 2; 221 12; 
 222 1; 223 1; 226 12; 227 7; 228 49; 
 229 8; 230 31; 231 175; 232 18; 233 4; 
 235 0; 236 2; 238 2; 239 0; 240 44; 
 244 13; 245 1; 246 5; 247 0; 248 1; 
 249 2; 250 0; 251 1; 252 2; 253 2; 
 254 16; 255 2; 256 9; 257 5; 258 37; 
 259 1; 260 4; 261 1; 262 2; 263 0; 
 264 2; 265 3; 266 3; 268 1; 269 2; 
 270 8; 271 5; 272 5; 273 6; 274 4; 
 275 2; 276 2; 277 0; 278 3; 279 2; 
 280 2; 281 1; 282 1; 283 3; 284 1; 
 285 3; 286 4; 287 4; 288 4; 289 4; 
 290 7; 291 4; 292 3; 293 4; 294 2; 
 295 5; 296 2; 297 4; 298 5; 299 3; 
 300 7; 301 8; 302 16; 303 12; 304 36; 
 305 11; 306 8; 307 2; 308 3; 309 5; 
 310 3; 311 2; 312 3; 313 3; 314 13; 
 315 5; 316 79; 317 46; 318 26; 319 9; 
 320 4; 321 5; 322 5; 323 3; 324 3; 
 325 3; 326 2; 327 3; 328 22; 329 10; 
 330 109; 331 44; 332 167; 333 44; 334 13; 
 335 2; 336 2; 337 3; 338 3; 339 3; 
 340 1; 341 1; 342 6; 343 3; 344 12; 
 345 7; 346 9; 347 6; 348 19; 349 8; 
 350 5; 351 2; 352 3; 353 1; 354 2; 
 355 1; 356 1; 357 2; 359 0; 360 6; 
 361 0; 362 4; 363 3; 364 2; 365 2; 
 366 2; 367 2; 368 3; 369 2; 370 3; 
 371 0; 372 4; 373 2; 375 1; 376 1; 
 377 2; 378 2; 379 2; 380 1; 381 2; 
 383 1; 384 1; 385 1; 386 1; 387 3; 
 388 2; 389 0; 390 2; 391 2; 392 3; 
 393 3; 394 2; 395 1; 396 2; 397 1; 
 398 2; 399 0; 400 1; 401 1; 404 1; 
 405 1; 406 3; 407 1; 408 1; 410 1; 
 411 0; 412 1; 413 1; 414 1; 415 1; 
 416 0; 417 3; 418 23; 419 191; 420 1000; 
 421 180; 422 209; 423 41; 424 5; 425 1; 
 426 1; 427 1; 428 0; 429 1; 430 1; 
 432 1; 434 3; 435 3; 436 3; 437 1; 
 439 0; 440 0; 441 1; 442 1; 443 0; 
 444 0; 445 1; 447 0; 448 0; 451 0; 
 454 0; 456 0; 457 1; 460 0; 461 1; 
 463 1; 476 1; 477 0; 479 1; 480 1; 
 491 0; 492 0; 493 1; 494 0; 496 0; 
 497 0; 507 6; 508 47; 509 41; 510 19; 
 511 9; 512 2; 513 0; 517 0; 521 0; 
 522 3; 523 2; 524 1; 525 1; 526 0; 
 532 0; 552 0; 578 0; 

Name: M000000_A175016-101-xxx_NA_591211,12_PRED_MDN35_FAME_NA_220_189_81
Synon: MST N: NA_220_189_81
Synon: RI: 591211,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A175016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A175016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/20ac6221-17d0-4587-9727-fd5afeca04a1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1031
Num Peaks: 239
 70 19; 71 41; 72 8; 76 10; 77 242; 
 78 58; 79 260; 80 36; 81 1000; 82 2; 
 83 45; 84 29; 85 11; 86 5; 87 3; 
 88 1; 89 9; 90 1; 91 299; 92 40; 
 93 222; 94 37; 95 197; 96 24; 97 32; 
 98 6; 99 6; 100 0; 101 1; 102 7; 
 103 39; 104 0; 105 456; 106 77; 107 159; 
 109 97; 110 13; 111 10; 112 2; 114 1; 
 115 77; 116 27; 117 94; 118 42; 119 400; 
 120 69; 121 114; 122 27; 123 24; 124 6; 
 125 5; 126 4; 127 13; 128 48; 129 50; 
 130 23; 131 144; 132 38; 133 166; 134 39; 
 135 46; 136 11; 137 13; 138 5; 139 3; 
 140 1; 141 14; 142 10; 143 21; 144 18; 
 145 154; 146 38; 150 6; 151 5; 152 3; 
 153 8; 154 4; 155 2; 156 2; 157 10; 
 158 8; 159 95; 160 37; 161 91; 162 68; 
 163 2; 164 9; 165 3; 166 1; 169 1; 
 170 1; 171 6; 172 1; 173 19; 174 20; 
 175 3; 176 3; 177 16; 178 6; 180 1; 
 181 0; 182 1; 183 0; 185 3; 186 2; 
 187 148; 188 24; 189 385; 190 60; 191 9; 
 192 1; 193 0; 194 0; 195 1; 196 0; 
 197 1; 198 0; 199 0; 200 1; 201 4; 
 202 51; 203 11; 204 10; 205 4; 206 1; 
 207 0; 208 1; 209 1; 210 0; 211 0; 
 212 1; 213 0; 215 0; 218 1; 219 1; 
 220 74; 221 14; 222 2; 223 0; 224 0; 
 230 0; 235 0; 237 0; 239 0; 245 0; 
 247 0; 249 0; 255 0; 260 0; 261 0; 
 270 0; 273 0; 277 0; 278 0; 284 0; 
 285 0; 289 0; 290 0; 293 0; 294 0; 
 296 0; 300 0; 302 0; 303 0; 304 0; 
 305 0; 307 0; 309 0; 311 0; 313 0; 
 314 0; 315 0; 319 0; 321 0; 322 0; 
 338 0; 346 0; 353 0; 355 0; 365 0; 
 366 0; 368 0; 374 0; 378 0; 379 0; 
 380 0; 381 0; 387 0; 388 0; 392 0; 
 398 0; 399 0; 402 0; 403 0; 407 0; 
 409 0; 411 0; 414 0; 423 0; 425 0; 
 426 0; 439 0; 440 0; 451 0; 453 0; 
 456 0; 458 0; 476 0; 489 0; 492 0; 
 495 0; 502 0; 503 0; 505 0; 509 0; 
 516 0; 517 0; 520 0; 521 0; 522 0; 
 523 0; 525 0; 530 0; 533 0; 538 0; 
 540 0; 541 0; 548 0; 550 0; 554 0; 
 555 0; 557 0; 561 0; 562 0; 569 0; 
 571 0; 583 0; 585 0; 591 0; 

Name: M000000_A175017-101-xxx_NA_589660_PRED_MDN35_FAME_NA175017
Synon: MST N: NA175017
Synon: RI: 589660
Synon: RI MDN35 FAME: PRED
Synon: MST: A175017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A175017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c77b011f-6b8b-4f72-92e1-49dab4851ea3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1032
Num Peaks: 187
 70 123; 71 48; 72 87; 76 43; 77 40; 
 78 29; 79 130; 80 88; 81 51; 82 54; 
 83 157; 84 328; 85 65; 86 100; 87 22; 
 88 57; 89 973; 90 99; 91 98; 92 121; 
 93 136; 94 31; 95 32; 96 26; 97 20; 
 98 30; 99 59; 100 199; 101 45; 102 20; 
 103 1000; 104 175; 105 292; 106 144; 107 121; 
 108 28; 109 91; 110 36; 111 43; 112 28; 
 113 18; 114 86; 115 90; 116 43; 117 12; 
 118 42; 119 47; 120 19; 121 31; 122 47; 
 123 23; 124 12; 125 7; 126 20; 127 11; 
 128 6; 129 21; 130 17; 131 2; 132 4; 
 133 34; 134 39; 135 33; 136 240; 137 97; 
 138 20; 139 14; 140 14; 141 6; 142 11; 
 143 8; 144 5; 145 2; 146 1; 150 30; 
 151 15; 152 12; 153 32; 154 8; 155 3; 
 156 5; 157 5; 158 4; 159 1; 160 2; 
 162 1; 163 1; 164 8; 165 102; 166 27; 
 167 39; 168 10; 169 10; 170 20; 171 2; 
 172 0; 177 0; 178 14; 179 10; 180 104; 
 181 14; 182 3; 183 5; 184 0; 186 1; 
 187 0; 191 4; 192 21; 193 10; 194 24; 
 195 5; 196 11; 197 7; 198 58; 199 8; 
 200 0; 202 0; 203 0; 206 15; 207 38; 
 208 244; 209 52; 210 73; 211 30; 212 10; 
 213 2; 222 2; 223 2; 224 19; 225 5; 
 226 2; 227 0; 234 0; 237 0; 238 73; 
 239 22; 240 16; 241 2; 242 0; 247 0; 
 248 0; 252 0; 254 2; 255 0; 260 0; 
 263 0; 269 5; 270 84; 271 19; 272 5; 
 273 0; 275 0; 286 0; 298 0; 300 0; 
 301 22; 302 4; 303 0; 310 0; 318 0; 
 344 0; 357 0; 359 0; 361 0; 362 0; 
 372 0; 373 0; 380 0; 391 0; 403 0; 
 414 0; 415 0; 417 0; 423 0; 437 0; 
 443 0; 460 0; 462 0; 483 0; 497 0; 
 499 0; 512 0; 527 0; 534 0; 538 0; 
 552 0; 566 0; 

Name: M000000_A175018-101-xxx_NA_585382_PRED_MDN35_FAME_Pyridoxal_2TMS
Synon: MST N: Pyridoxal_2TMS
Synon: RI: 585382
Synon: RI MDN35 FAME: PRED
Synon: MST: A175018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A175018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b58e2f26-3006-409f-a389-47c2016fbede.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1033
Num Peaks: 198
 70 12; 71 14; 76 30; 77 45; 78 21; 
 79 23; 80 9; 81 9; 82 5; 83 30; 
 84 9; 85 19; 86 5; 87 7; 88 3; 
 89 9; 90 3; 91 17; 92 21; 93 19; 
 94 10; 95 16; 96 7; 97 21; 98 9; 
 99 12; 100 12; 101 5; 102 10; 103 14; 
 104 17; 105 19; 106 17; 107 9; 108 5; 
 109 17; 110 5; 111 21; 112 7; 113 7; 
 114 2; 115 10; 116 5; 117 21; 118 17; 
 119 26; 120 61; 121 23; 122 9; 123 9; 
 124 7; 125 10; 126 7; 127 3; 128 2; 
 129 3; 130 14; 131 35; 132 14; 133 114; 
 134 26; 135 23; 136 24; 137 14; 138 5; 
 139 5; 140 3; 141 3; 142 2; 143 5; 
 144 5; 145 3; 146 9; 150 54; 151 19; 
 152 16; 153 10; 154 26; 155 7; 156 2; 
 157 5; 158 2; 159 2; 160 5; 161 5; 
 162 28; 163 10; 164 56; 165 33; 166 23; 
 167 10; 168 3; 169 5; 170 2; 171 2; 
 172 2; 173 2; 174 3; 175 3; 176 19; 
 178 196; 179 98; 180 66; 181 17; 182 10; 
 183 3; 184 2; 185 2; 186 3; 187 2; 
 188 9; 189 5; 190 7; 191 7; 192 42; 
 193 37; 194 108; 195 61; 196 16; 197 3; 
 198 2; 200 2; 202 2; 203 2; 204 31; 
 205 10; 206 229; 207 80; 208 35; 209 9; 
 210 5; 211 2; 212 2; 216 2; 218 2; 
 219 2; 220 24; 221 23; 222 920; 223 219; 
 224 84; 225 17; 226 3; 227 2; 233 2; 
 234 5; 235 2; 236 7; 237 3; 238 12; 
 239 5; 240 3; 247 2; 248 3; 249 2; 
 250 5; 251 2; 252 42; 253 23; 254 19; 
 255 5; 256 2; 262 17; 263 9; 264 7; 
 265 5; 266 9; 267 476; 268 161; 269 66; 
 270 12; 271 2; 276 2; 278 17; 279 5; 
 280 44; 281 14; 282 38; 283 14; 284 5; 
 293 2; 294 5; 296 1000; 297 292; 298 121; 
 299 24; 300 5; 308 2; 309 2; 310 804; 
 311 656; 312 220; 313 79; 314 14; 315 3; 
 325 2; 341 2; 355 2; 

Name: M000000_A175019-101-xxx_NA_587076,44_PRED_MDN35_FAME_Unknown#sst-cgl-060
Synon: MST N: Unknown#sst-cgl-060
Synon: RI: 587076,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A175019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A175019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/496474ba-4f5c-473d-b516-691ccc364973.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1034
Num Peaks: 81
 70 18; 71 7; 72 61; 76 6; 77 4; 
 79 10; 84 7; 85 8; 87 25; 88 3; 
 95 2; 96 5; 98 7; 99 52; 100 93; 
 101 19; 102 8; 112 2; 113 4; 114 3; 
 115 7; 116 14; 117 5; 118 2; 122 2; 
 126 4; 127 2; 128 15; 129 12; 130 7; 
 131 23; 132 6; 133 28; 134 4; 135 2; 
 136 7; 141 2; 142 23; 143 6; 144 10; 
 145 2; 150 3; 155 4; 156 3; 157 3; 
 158 4; 169 30; 170 7; 171 2; 172 5; 
 183 6; 184 26; 185 1000; 186 130; 187 47; 
 188 4; 190 2; 191 9; 192 2; 215 3; 
 216 4; 217 4; 228 2; 241 8; 242 2; 
 243 5; 257 22; 258 12; 259 81; 260 17; 
 261 8; 271 6; 287 52; 288 12; 289 5; 
 329 2; 343 2; 417 11; 418 4; 419 2; 
 432 2; 

Name: M000000_A175020-101-xxx_NA_585358,88_PRED_MDN35_FAME_Unknown#bth-pae-055
Synon: MST N: Unknown#bth-pae-055
Synon: RI: 585358,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A175020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A175020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/886089e9-4070-4634-bad2-d6e8b4966baa.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1035
Num Peaks: 192
 70 64; 71 15; 76 22; 77 11; 81 14; 
 82 3; 83 4; 84 26; 85 11; 86 144; 
 87 8; 88 6; 89 187; 90 17; 91 14; 
 93 7; 94 2; 95 3; 96 2; 97 3; 
 98 11; 100 899; 101 95; 102 58; 103 17; 
 104 5; 105 8; 106 2; 107 3; 108 4; 
 109 4; 110 2; 111 3; 112 5; 113 21; 
 114 53; 115 73; 116 210; 117 28; 118 12; 
 119 6; 121 2; 124 2; 125 3; 126 22; 
 127 27; 128 12; 129 4; 130 21; 131 57; 
 132 24; 133 45; 134 7; 135 6; 136 2; 
 138 4; 139 2; 140 5; 141 7; 142 10; 
 143 43; 144 14; 146 336; 150 3; 155 26; 
 157 11; 158 25; 159 6; 160 11; 161 4; 
 163 25; 164 4; 165 2; 169 296; 170 39; 
 171 32; 172 70; 173 32; 174 137; 175 19; 
 176 8; 177 2; 178 1; 181 2; 182 4; 
 185 11; 187 2; 188 146; 189 48; 190 26; 
 192 3; 195 2; 196 2; 200 4; 201 12; 
 202 3; 204 9; 205 3; 207 4; 210 1; 
 213 2; 215 36; 216 23; 217 5; 218 7; 
 219 2; 220 2; 222 1; 225 9; 226 3; 
 227 2; 232 2; 237 2; 241 4; 243 159; 
 244 56; 245 20; 246 5; 247 10; 248 5; 
 249 2; 251 1; 252 1; 256 3; 257 5; 
 259 1000; 260 232; 261 103; 262 15; 263 5; 
 264 1; 265 1; 267 2; 270 2; 271 3; 
 272 2; 273 16; 274 3; 275 24; 276 4; 
 277 2; 278 1; 282 2; 283 2; 286 1; 
 289 241; 290 56; 291 25; 292 4; 293 2; 
 296 2; 299 28; 300 19; 301 7; 302 2; 
 303 2; 315 20; 316 11; 317 8; 318 3; 
 319 2; 325 2; 326 1; 331 188; 332 46; 
 333 24; 334 5; 335 2; 338 1; 359 62; 
 360 18; 361 9; 362 3; 363 2; 364 1; 
 388 1; 390 56; 391 16; 392 8; 393 2; 
 394 1; 402 1; 404 1; 405 3; 406 1; 
 407 1; 431 2; 446 1; 462 11; 463 4; 
 464 2; 465 1; 

Name: M000000_A175021-101-xxx_NA_584382,38_PRED_MDN35_FAME_Unknown#bth-pae-060
Synon: MST N: Unknown#bth-pae-060
Synon: RI: 584382,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A175021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A175021-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f5e87a88-33c4-4968-aa9d-5f7b85c92d71.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1036
Num Peaks: 55
 93 52; 99 31; 108 47; 120 18; 123 102; 
 130 48; 131 74; 144 28; 153 16; 158 96; 
 159 21; 170 18; 172 34; 196 30; 206 13; 
 215 27; 223 14; 232 15; 235 30; 238 15; 
 240 17; 241 16; 253 56; 255 22; 258 17; 
 269 22; 270 16; 272 10; 274 9; 282 10; 
 284 31; 286 9; 287 16; 327 22; 329 186; 
 330 62; 341 13; 343 169; 344 66; 345 39; 
 346 10; 358 32; 373 21; 375 11; 401 16; 
 417 1000; 418 349; 419 173; 420 42; 421 13; 
 431 18; 432 205; 433 86; 434 34; 435 15; 

Name: M000000_A176001-101-xxx_NA_583641,81_PRED_MDN35_FAME_NA176001 (classified unknown)
Synon: MST N: NA176001 (classified unknown)
Synon: RI: 583641,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A176001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176001-101-xxx_
Synon: MST SEL MASS: 292|333|307|393|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7a1c7e74-2392-4c09-b32b-842c27c44fbb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C20H50O6Si5
MW: 527,035
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1040
Num Peaks: 83
 71 180; 76 20; 83 46; 84 31; 85 123; 
 89 117; 99 59; 101 85; 103 1000; 104 88; 
 105 46; 113 57; 115 29; 117 88; 119 19; 
 127 32; 129 184; 130 77; 131 120; 133 394; 
 134 48; 135 23; 141 35; 143 100; 144 15; 
 145 16; 150 20; 155 151; 157 117; 158 15; 
 163 15; 171 58; 175 36; 177 11; 189 94; 
 190 24; 191 120; 192 18; 201 22; 203 41; 
 204 210; 205 71; 206 24; 207 37; 217 608; 
 218 120; 219 89; 220 20; 221 81; 222 19; 
 223 12; 229 276; 231 55; 244 35; 245 62; 
 257 31; 265 13; 277 66; 278 19; 292 577; 
 293 148; 294 73; 295 14; 303 22; 305 41; 
 307 241; 308 63; 309 28; 319 89; 320 21; 
 321 11; 331 13; 333 465; 334 133; 335 64; 
 336 14; 346 22; 347 26; 348 17; 393 39; 
 394 16; 421 14; 511 14; 

Name: M000113_A176002-101-xxx_NA_581908,81_TRUE_MDN35_FAME_Aconitic acid, cis- (3TMS)
Synon: MST N: Aconitic acid, cis- (3TMS)
Synon: RI: 581908,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A176002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176002-101-xxx_
Synon: MST SEL MASS: 229|285|375|211|215
Synon: METB: M000113_Z-_preferred
Synon: METB N: (1Z)-prop-1-ene-1,2,3-tricarboxylic acid
Synon: METB N: (Z)-1-propene-1,2,3-tricarboxylic acid
Synon: METB N: Aconitic acid, cis-
Synon: METB N: cis-1-propene-1,2,3-tricarboxylic acid
Synon: METB N: cis-Aconitate
Synon: METB N: cis-aconitic acid
Synon: METB N: cis-Aconitic acid
Synon: METB N: cis-Propene-1,2,3-tricarboxylic acid
Synon: METB N: Propene-cis-1,2,3 tricarboxylic acid
Synon: METB N: Propene-cis-1,2,3-tricarboxylic acid
Synon: METB N: trans-Aconitate
Synon: METB N: trans-Propene-1,2,3-tricarboxylic acid
Synon: METB CAS: 585-84-2
Synon: METB KEGG: C00417
Synon: METB MAPMAN: aconitate
Synon: METB InChI: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
Synon: METB InChIKey: GTZCVFVGUGFEME-IWQZZHSRSA-N
Synon: METB CLASS: Acid (Tricarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0255a350-a680-48aa-a8f0-ef6df39159e2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H30O6Si3
MW: 390,652
CAS#: 55530-71-7
Comment: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1041
Num Peaks: 156
 70 46; 71 103; 72 153; 76 52; 77 79; 
 79 44; 80 14; 81 47; 82 37; 83 63; 
 84 26; 85 58; 86 17; 87 26; 88 11; 
 89 70; 93 31; 95 49; 96 41; 97 166; 
 98 30; 99 52; 100 23; 101 22; 102 24; 
 103 82; 104 24; 105 31; 108 7; 109 8; 
 110 16; 111 36; 112 20; 113 30; 115 43; 
 116 21; 117 136; 118 17; 119 37; 121 25; 
 123 15; 125 9; 126 11; 127 12; 129 92; 
 131 130; 132 22; 133 410; 134 66; 135 50; 
 136 4; 137 4; 139 25; 140 17; 141 63; 
 142 12; 143 48; 144 8; 145 12; 146 10; 
 150 59; 151 33; 153 3; 154 9; 155 44; 
 156 24; 157 72; 158 11; 159 22; 161 22; 
 163 8; 169 58; 170 11; 171 27; 172 12; 
 173 14; 175 5; 177 22; 182 11; 183 35; 
 184 68; 185 38; 186 11; 187 9; 189 8; 
 190 15; 191 17; 192 5; 193 11; 195 9; 
 197 5; 199 13; 200 6; 201 14; 202 7; 
 203 23; 205 26; 207 36; 208 10; 209 8; 
 211 569; 212 93; 213 65; 214 18; 215 271; 
 216 51; 217 49; 218 6; 221 63; 222 11; 
 223 10; 227 10; 228 50; 229 1000; 230 217; 
 231 86; 232 18; 241 4; 243 10; 244 5; 
 245 22; 246 8; 247 8; 256 20; 257 80; 
 258 26; 259 22; 260 6; 271 8; 272 58; 
 273 46; 274 19; 275 12; 276 8; 285 327; 
 286 80; 287 82; 288 16; 289 10; 300 64; 
 301 25; 302 10; 303 33; 304 11; 305 17; 
 318 7; 331 14; 332 4; 333 13; 346 47; 
 347 22; 348 8; 375 342; 376 110; 377 58; 
 378 13; 

Name: M000279_A176003-101-xxx_NA_587220,69_TRUE_MDN35_FAME_Orotic acid (3TMS)
Synon: MST N: Orotic acid (3TMS)
Synon: RI: 587220,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A176003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176003-101-xxx_
Synon: MST SEL MASS: 254|357|174|269|372
Synon: METB: M000279_no_preferred
Synon: METB N: 2,6-Dihydroxypyrimidine-4-carboxylic acid
Synon: METB N: 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Synon: METB N: 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-
Synon: METB N: 6-Carboxy-2,4-dihydroxypyrimidine
Synon: METB N: 6-Carboxyuracil
Synon: METB N: orotic acid
Synon: METB N: Orotic acid
Synon: METB N: Orotic acid free acid Anhydrous
Synon: METB N: Orotsaeure
Synon: METB N: Uracil-6-carboxylic acid
Synon: METB CAS: 65-86-1
Synon: METB KEGG: C00295
Synon: METB MAPMAN: Orotate
Synon: METB InChI: InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
Synon: METB InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
Synon: METB CLASS: Pyrimidine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/39a2e740-e621-4c83-a324-bc29e470a2f5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H28N2O4Si3
MW: 372,640
CAS#: NA
Comment: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1042
Num Peaks: 182
 70 64; 71 19; 72 143; 76 10; 77 23; 
 79 7; 80 5; 81 4; 82 7; 83 28; 
 84 24; 85 18; 86 66; 87 19; 88 6; 
 89 6; 93 12; 94 5; 95 9; 96 5; 
 97 30; 98 13; 99 49; 100 314; 101 35; 
 102 21; 103 21; 104 4; 105 11; 106 4; 
 107 3; 108 2; 109 5; 110 7; 111 7; 
 112 9; 113 10; 114 19; 115 22; 116 10; 
 117 36; 118 6; 119 12; 120 4; 123 11; 
 124 9; 125 10; 126 10; 127 6; 128 6; 
 129 7; 130 9; 131 121; 132 30; 133 103; 
 134 15; 135 9; 137 4; 138 3; 139 4; 
 140 31; 141 8; 142 12; 143 7; 144 10; 
 145 10; 150 5; 151 2; 152 3; 153 3; 
 154 6; 155 9; 156 22; 157 17; 158 29; 
 159 9; 160 15; 161 6; 162 2; 165 2; 
 167 25; 168 6; 169 5; 170 6; 171 5; 
 172 10; 173 14; 174 127; 175 23; 176 11; 
 177 2; 180 5; 181 14; 182 7; 183 4; 
 184 7; 185 6; 186 4; 187 2; 188 5; 
 189 7; 190 4; 191 5; 195 17; 196 5; 
 197 9; 198 8; 199 5; 200 3; 201 9; 
 202 2; 204 4; 205 5; 206 2; 207 4; 
 209 3; 210 2; 211 10; 212 6; 213 6; 
 214 30; 215 7; 216 4; 221 2; 225 11; 
 226 11; 227 6; 228 4; 232 2; 238 2; 
 239 49; 240 14; 241 8; 242 3; 245 8; 
 246 3; 247 2; 252 6; 253 121; 254 1000; 
 255 285; 256 112; 257 20; 258 4; 261 7; 
 262 3; 267 2; 268 4; 269 102; 270 63; 
 271 21; 272 7; 273 7; 282 23; 283 11; 
 284 4; 285 4; 286 2; 299 4; 313 6; 
 314 2; 327 15; 328 9; 329 24; 330 10; 
 331 4; 341 3; 342 1; 343 9; 344 5; 
 345 2; 355 8; 356 15; 357 396; 358 125; 
 359 62; 360 14; 361 4; 371 26; 372 33; 
 373 12; 374 5; 

Name: M000477_A176004-101-xxx_NA_558802,06_PRED_MDN35_FAME_NA176004 (classified unknown)
Synon: MST N: NA176004 (classified unknown)
Synon: RI: 558802,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A176004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176004-101-xxx_
Synon: MST SEL MASS: 231|142|315|117|103
Synon: METB: M000477_4S,5R_preferred
Synon: METB N: 3-deoxy-2-ketoglucose
Synon: METB N: 3-deoxy-D-erythro-hexos-2-ulose
Synon: METB N: 3-deoxy-D-erythro-hexosulose
Synon: METB N: 3-deoxy-D-erythro-hexulose
Synon: METB N: 3-deoxy-D-fructose
Synon: METB N: 3-Deoxy-D-glucosone
Synon: METB N: 3-deoxy-erythro-hexos-2-ulose
Synon: METB N: 3-deoxyglucosone
Synon: METB N: 3-Deoxyglucosone
Synon: METB N: Glucosone, 3-deoxy-
Synon: METB CAS: 4084-27-9
Synon: METB KEGG: C04287
Synon: METB InChI: InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2/t5-,6+/m0/s1
Synon: METB InChIKey: ZGCHLOWZNKRZSN-NTSWFWBYSA-N
Synon: METB CLASS: Sugar (Hexose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4900c503-a33a-4b79-b743-9e5823f3a972.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1043
Num Peaks: 152
 81 17; 85 28; 86 6; 87 19; 88 14; 
 89 247; 90 31; 91 21; 93 6; 94 10; 
 95 132; 96 21; 97 18; 98 13; 99 28; 
 100 45; 101 141; 102 24; 103 271; 104 28; 
 105 120; 106 9; 107 8; 108 9; 109 4; 
 110 4; 111 26; 112 17; 113 11; 114 7; 
 115 37; 116 53; 117 199; 118 23; 119 38; 
 120 5; 121 20; 122 6; 123 6; 124 4; 
 125 10; 126 52; 127 29; 128 10; 129 72; 
 131 92; 132 20; 133 291; 134 37; 135 27; 
 136 6; 138 2; 139 11; 140 10; 141 13; 
 142 561; 143 111; 144 35; 145 13; 146 4; 
 150 9; 151 10; 153 16; 154 12; 155 9; 
 157 5; 158 8; 159 14; 163 30; 164 6; 
 165 4; 167 43; 168 21; 169 39; 170 17; 
 171 6; 172 10; 173 11; 174 6; 175 10; 
 177 8; 179 6; 180 4; 181 8; 182 7; 
 183 5; 184 3; 189 23; 190 6; 191 33; 
 192 5; 193 5; 194 4; 195 9; 197 7; 
 198 3; 199 44; 200 23; 201 43; 202 7; 
 203 10; 204 29; 205 80; 206 18; 207 6; 
 209 2; 211 4; 212 13; 214 4; 215 12; 
 216 4; 217 78; 218 16; 219 7; 220 5; 
 221 4; 225 15; 226 6; 227 3; 229 4; 
 230 10; 231 1000; 232 163; 233 55; 234 6; 
 241 3; 243 23; 245 3; 254 1; 256 2; 
 257 14; 271 4; 273 7; 277 4; 283 3; 
 284 2; 285 4; 299 4; 307 9; 309 1; 
 315 34; 316 8; 331 6; 332 3; 333 7; 
 334 3; 346 2; 404 2; 405 10; 406 4; 
 407 4; 421 6; 

Name: M000835_A176005-101-xxx_NA_582688,25_PRED_MDN35_FAME_Arginine [-NH3] (2TMS)
Synon: MST N: Arginine [-NH3] (2TMS)
Synon: RI: 582688,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A176005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176005-101-xxx_
Synon: MST SEL MASS: 70|184|258|172|99
Synon: METB: M000835_L-_correct
Synon: METB N: (S)-2-Amino-5-guanidinopentanoic acid
Synon: METB N: Arginine
Synon: METB N: Citrulline
Synon: METB N: L(+)-Arginine
Synon: METB N: L-Arginine
Synon: METB N: Pentanoic acid, 2-amino-5-[(aminoiminomethyl)amino]-
Synon: METB N: Valeric acid, 2-amino-5-guanidino-
Synon: METB CAS: 7200-25-1
Synon: METB KEGG: C00062
Synon: METB MAPMAN: Arginine
Synon: METB InChI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
Synon: METB InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9aac9599-ba71-49df-9170-dd5d01459fe3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H30N4O2Si2
MW: 318,564
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1044
Num Peaks: 30
 70 1000; 71 99; 83 45; 84 89; 85 172; 
 95 59; 99 120; 100 51; 101 26; 103 33; 
 115 34; 116 34; 125 30; 127 44; 129 33; 
 130 52; 131 34; 140 27; 141 57; 155 47; 
 156 23; 157 25; 159 29; 160 17; 168 40; 
 172 96; 184 482; 185 73; 186 63; 258 16; 

Name: M000028_A176006-101-xxx_NA_587245,62_PRED_MDN35_FAME_Ornithine (3TMS)
Synon: MST N: Ornithine (3TMS)
Synon: RI: 587245,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A176006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176006-101-xxx_
Synon: MST SEL MASS: 174|186|348|244|142
Synon: METB: M000028_DL-_correct
Synon: METB N: (2R)-2,5-diaminopentanoic acid
Synon: METB N: (2S)-2,5-diaminopentanoic acid
Synon: METB N: (R)-ornithine
Synon: METB N: (S)-2,5-Diaminopentanoate
Synon: METB N: (S)-2,5-Diaminopentanoic acid
Synon: METB N: (S)-2,5-diaminovaleric acid
Synon: METB N: (S)-ornithine
Synon: METB N: 2,5-diaminopentanoic acid
Synon: METB N: 2,5-Diaminovaleric acid
Synon: METB N: D-ornithine
Synon: METB N: L-ornithine
Synon: METB N: Orn
Synon: METB N: ornithine
Synon: METB N: Ornithine
Synon: METB N: Ornithine, D-
Synon: METB N: Ornithine, DL-
Synon: METB N: Ornithine, L-
Synon: METB N: Pentanoic acid, 2,5-diamino-, D-
Synon: METB N: Pentanoic acid, 2,5-diamino-, DL-
Synon: METB N: Pentanoic acid, 2,5-diamino-, L-
Synon: METB N: Valeric acid, 2,5-diamino-, D-
Synon: METB N: Valeric acid, 2,5-diamino-, DL-
Synon: METB N: Valeric acid, 2,5-diamino-, L-
Synon: METB CAS: 616-07-9
Synon: METB KEGG: C00077
Synon: METB MAPMAN: Ornithine
Synon: METB InChI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
Synon: METB InChIKey: AHLPHDHHMVZTML-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000028_D-_rare
Synon: METB N: (2R)-2,5-diaminopentanoic acid
Synon: METB N: (2S)-2,5-diaminopentanoic acid
Synon: METB N: (R)-ornithine
Synon: METB N: (S)-2,5-Diaminopentanoate
Synon: METB N: (S)-2,5-Diaminopentanoic acid
Synon: METB N: (S)-2,5-diaminovaleric acid
Synon: METB N: (S)-ornithine
Synon: METB N: 2,5-diaminopentanoic acid
Synon: METB N: 2,5-Diaminovaleric acid
Synon: METB N: D-ornithine
Synon: METB N: L-ornithine
Synon: METB N: Orn
Synon: METB N: ornithine
Synon: METB N: Ornithine
Synon: METB N: Ornithine, D-
Synon: METB N: Ornithine, DL-
Synon: METB N: Ornithine, L-
Synon: METB N: Pentanoic acid, 2,5-diamino-, D-
Synon: METB N: Pentanoic acid, 2,5-diamino-, DL-
Synon: METB N: Pentanoic acid, 2,5-diamino-, L-
Synon: METB N: Valeric acid, 2,5-diamino-, D-
Synon: METB N: Valeric acid, 2,5-diamino-, DL-
Synon: METB N: Valeric acid, 2,5-diamino-, L-
Synon: METB CAS: 348-66-3
Synon: METB KEGG: C00077
Synon: METB MAPMAN: Ornithine
Synon: METB InChI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1
Synon: METB InChIKey: AHLPHDHHMVZTML-SCSAIBSYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000028_L-_preferred
Synon: METB N: (2R)-2,5-diaminopentanoic acid
Synon: METB N: (2S)-2,5-diaminopentanoic acid
Synon: METB N: (R)-ornithine
Synon: METB N: (S)-2,5-Diaminopentanoate
Synon: METB N: (S)-2,5-Diaminopentanoic acid
Synon: METB N: (S)-2,5-diaminovaleric acid
Synon: METB N: (S)-ornithine
Synon: METB N: 2,5-diaminopentanoic acid
Synon: METB N: 2,5-Diaminovaleric acid
Synon: METB N: D-ornithine
Synon: METB N: L-ornithine
Synon: METB N: Orn
Synon: METB N: ornithine
Synon: METB N: Ornithine
Synon: METB N: Ornithine, D-
Synon: METB N: Ornithine, DL-
Synon: METB N: Ornithine, L-
Synon: METB N: Pentanoic acid, 2,5-diamino-, D-
Synon: METB N: Pentanoic acid, 2,5-diamino-, DL-
Synon: METB N: Pentanoic acid, 2,5-diamino-, L-
Synon: METB N: Valeric acid, 2,5-diamino-, D-
Synon: METB N: Valeric acid, 2,5-diamino-, DL-
Synon: METB N: Valeric acid, 2,5-diamino-, L-
Synon: METB CAS: 70-26-8
Synon: METB KEGG: C00077
Synon: METB MAPMAN: Ornithine
Synon: METB InChI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
Synon: METB InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/364e5e26-1a9b-4e4e-bbfa-9c15f21846b3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H36N2O2Si3
MW: 348,705
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1045
Num Peaks: 96
 70 229; 71 29; 76 32; 77 15; 80 13; 
 82 5; 83 9; 84 15; 85 21; 86 331; 
 87 52; 88 25; 90 31; 91 7; 96 14; 
 97 26; 98 23; 99 28; 100 175; 101 35; 
 102 59; 103 30; 104 8; 108 7; 110 10; 
 112 17; 113 20; 114 36; 115 33; 116 43; 
 117 40; 118 10; 119 6; 124 5; 125 3; 
 126 15; 128 79; 129 24; 130 117; 131 78; 
 132 49; 133 38; 134 8; 139 3; 140 12; 
 142 335; 143 52; 144 43; 145 9; 146 109; 
 150 4; 152 6; 153 11; 154 35; 155 8; 
 156 9; 157 5; 158 24; 159 42; 160 27; 
 161 23; 162 17; 169 21; 170 24; 171 12; 
 172 76; 174 1000; 175 248; 176 116; 177 15; 
 184 7; 186 364; 187 85; 188 29; 189 8; 
 200 26; 201 7; 204 10; 213 4; 215 7; 
 216 60; 217 16; 218 8; 230 4; 243 23; 
 244 129; 245 29; 246 14; 258 39; 259 14; 
 260 7; 333 6; 348 105; 349 32; 350 18; 
 351 5; 

Name: M000327_A176007-101-xxx_NA_591892,31_TRUE_MDN35_FAME_Dihydroxyacetone phosphate (1MEOX) (3TMS) MP
Synon: MST N: Dihydroxyacetone phosphate (1MEOX) (3TMS) MP
Synon: RI: 591892,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A176007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176007-101-xxx_
Synon: MST SEL MASS: 400|142|225|299|315
Synon: METB: M000327_no_preferred
Synon: METB N: 1,3-Dihydroxy-2-propanone monodihydrogen phosphate
Synon: METB N: 1-Hydroxy-3-(phosphonooxy)acetone
Synon: METB N: 2-Propanone, 1-hydroxy-3-(phosphonooxy)-
Synon: METB N: 3-hydroxy-2-oxopropyl dihydrogen phosphate
Synon: METB N: 3-hydroxy-2-oxopropyl phosphate
Synon: METB N: Acetonephosphate, 1,3-dihydroxy-
Synon: METB N: DHAP
Synon: METB N: Dihydroxyacetone phosphate
Synon: METB N: glycerone phosphate
Synon: METB N: Glycerone phosphate
Synon: METB CAS: 57-04-5
Synon: METB KEGG: C00111
Synon: METB MAPMAN: Dihydroxyacetone-P
Synon: METB InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
Synon: METB InChIKey: GNGACRATGGDKBX-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f5549334-3fc7-4c22-bc41-af236338053e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H34NO6PSi3
MW: 415,643
CAS#: 55319-85-2
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1046
Num Peaks: 184
 70 69; 71 32; 76 28; 77 88; 79 37; 
 83 11; 84 141; 85 27; 86 26; 87 26; 
 88 159; 89 995; 90 100; 91 63; 93 11; 
 97 5; 98 64; 99 45; 100 53; 101 67; 
 102 29; 103 586; 104 69; 105 105; 106 14; 
 107 29; 109 10; 111 4; 112 12; 113 35; 
 114 78; 115 102; 116 35; 117 48; 118 7; 
 119 67; 120 10; 121 50; 122 5; 123 22; 
 126 7; 127 16; 128 79; 129 41; 130 15; 
 131 70; 133 458; 134 68; 135 196; 136 25; 
 137 96; 138 9; 139 10; 142 635; 143 101; 
 144 53; 145 13; 150 5; 151 48; 152 7; 
 153 15; 155 8; 158 100; 159 15; 160 14; 
 162 4; 163 32; 164 5; 165 25; 166 4; 
 167 29; 169 8; 173 526; 174 84; 175 27; 
 176 3; 177 14; 178 4; 179 25; 180 9; 
 181 101; 182 16; 183 35; 184 8; 189 16; 
 191 41; 192 9; 193 56; 194 12; 195 125; 
 196 20; 197 49; 198 7; 205 11; 206 4; 
 207 61; 208 20; 209 32; 211 472; 212 82; 
 213 48; 214 6; 216 3; 221 8; 222 6; 
 223 4; 225 326; 226 61; 227 54; 228 9; 
 229 3; 236 140; 237 28; 238 14; 239 3; 
 240 16; 241 168; 242 28; 243 26; 244 3; 
 250 11; 252 25; 253 29; 254 4; 255 14; 
 256 50; 257 102; 258 17; 259 6; 266 61; 
 267 10; 268 9; 269 10; 270 3; 280 15; 
 281 7; 282 44; 283 26; 284 16; 285 28; 
 286 7; 294 29; 295 8; 296 8; 299 1000; 
 300 259; 301 134; 302 25; 303 6; 312 12; 
 313 13; 314 22; 315 975; 316 250; 317 132; 
 318 27; 319 6; 325 66; 326 16; 327 7; 
 328 4; 329 3; 338 3; 340 8; 341 3; 
 354 39; 355 11; 356 8; 357 3; 368 62; 
 369 111; 370 94; 371 36; 372 10; 373 3; 
 383 4; 384 13; 385 4; 386 3; 400 542; 
 401 160; 402 80; 403 19; 404 3; 

Name: M000336_A176008-101-xxx_NA_554707,88_PRED_MDN35_FAME_Calystegine A3 (1MEOX) (3TMS) MP
Synon: MST N: Calystegine A3 (1MEOX) (3TMS) MP
Synon: RI: 554707,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A176008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176008-101-xxx_
Synon: MST SEL MASS: 167|216|404|185|257
Synon: METB: M000336_1R,2S,3R-_preferred
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3-triol
Synon: METB N: Calystegine A3
Synon: METB CAS: 131580-36-4
Synon: METB KEGG: C10850
Synon: METB MAPMAN: Calystegine A3
Synon: METB InChI: InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4?,5-,6+,7-/m1/s1
Synon: METB InChIKey: XOCBOVUINUHZJA-HDLDFLEYSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3c2c8046-0439-4527-9737-7fdc195e7af8.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H40N2O3Si3
MW: 404,768
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1047
Num Peaks: 240
 70 49; 71 24; 72 147; 76 41; 77 32; 
 78 10; 79 13; 80 78; 81 39; 82 48; 
 83 39; 84 95; 85 41; 86 37; 87 28; 
 88 22; 89 260; 90 38; 91 22; 92 16; 
 93 93; 94 91; 95 137; 96 96; 97 30; 
 98 58; 99 70; 100 278; 101 116; 102 97; 
 103 87; 104 41; 105 42; 106 37; 107 16; 
 108 11; 109 10; 110 42; 111 20; 112 55; 
 113 83; 114 96; 115 123; 116 69; 117 68; 
 118 24; 119 27; 120 21; 121 34; 122 23; 
 123 19; 124 14; 125 56; 126 83; 128 217; 
 129 121; 130 65; 131 86; 133 174; 134 28; 
 135 25; 136 5; 137 5; 138 20; 139 47; 
 140 68; 141 41; 142 86; 143 31; 144 52; 
 145 16; 146 29; 150 27; 151 55; 152 57; 
 153 96; 154 72; 155 241; 156 146; 157 76; 
 158 67; 159 22; 160 12; 161 12; 162 20; 
 163 45; 164 23; 165 27; 166 29; 167 398; 
 168 206; 169 130; 170 71; 171 57; 172 32; 
 173 15; 174 13; 175 11; 176 4; 177 6; 
 178 25; 179 17; 180 20; 181 16; 182 17; 
 183 12; 184 51; 185 798; 186 216; 187 81; 
 188 35; 189 28; 190 28; 191 17; 192 8; 
 193 39; 194 90; 195 45; 196 19; 197 17; 
 198 14; 199 9; 200 14; 201 12; 202 7; 
 203 19; 204 44; 205 32; 206 10; 207 4; 
 209 4; 210 20; 211 32; 212 14; 213 9; 
 214 25; 215 33; 216 1000; 217 252; 218 118; 
 219 22; 220 5; 221 6; 222 8; 223 12; 
 224 18; 225 13; 226 16; 227 13; 228 20; 
 229 38; 230 27; 231 8; 232 11; 233 9; 
 234 9; 235 7; 237 9; 239 11; 240 12; 
 241 20; 242 30; 243 11; 244 21; 247 4; 
 249 4; 254 9; 255 8; 257 175; 258 64; 
 259 34; 260 79; 261 17; 264 7; 265 4; 
 266 8; 267 11; 268 23; 269 15; 270 7; 
 272 18; 273 4; 274 12; 275 3; 277 12; 
 279 3; 281 9; 283 46; 284 35; 285 20; 
 286 14; 288 72; 289 28; 290 15; 292 24; 
 293 15; 299 22; 300 18; 301 16; 303 15; 
 304 11; 305 3; 307 21; 309 10; 313 12; 
 314 11; 315 11; 316 5; 317 15; 318 17; 
 319 6; 320 4; 321 3; 329 8; 330 7; 
 331 15; 334 8; 335 19; 342 5; 344 13; 
 345 2; 346 4; 347 10; 358 5; 360 9; 
 373 24; 374 9; 375 11; 376 6; 377 12; 
 389 8; 391 4; 393 7; 394 7; 403 16; 
 404 61; 405 28; 406 13; 407 14; 408 6; 

Name: M000336_A176009-101-xxx_NA_588253,69_PRED_MDN35_FAME_Calystegine A3 (1MEOX) (3TMS) BP
Synon: MST N: Calystegine A3 (1MEOX) (3TMS) BP
Synon: RI: 588253,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A176009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176009-101-xxx_
Synon: MST SEL MASS: 167|216|404|185|257
Synon: METB: M000336_1R,2S,3R-_preferred
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3-triol
Synon: METB N: Calystegine A3
Synon: METB CAS: 131580-36-4
Synon: METB KEGG: C10850
Synon: METB MAPMAN: Calystegine A3
Synon: METB InChI: InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4?,5-,6+,7-/m1/s1
Synon: METB InChIKey: XOCBOVUINUHZJA-HDLDFLEYSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6e93ef33-281d-43e3-87e4-f24a3de04d85.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H40N2O3Si3
MW: 404,768
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1048
Num Peaks: 37
 89 158; 95 93; 100 143; 102 65; 103 92; 
 114 68; 115 89; 117 72; 128 106; 129 54; 
 131 50; 133 170; 142 113; 155 244; 156 58; 
 158 41; 167 336; 168 102; 169 94; 185 999; 
 186 143; 194 68; 205 39; 211 102; 216 1000; 
 217 200; 218 76; 229 204; 230 48; 232 42; 
 257 203; 258 40; 283 45; 285 61; 288 68; 
 375 58; 404 76; 

Name: M000000_A176010-101-xxx_NA_589179,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 589179,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A176010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176010-101-xxx_
Synon: MST SEL MASS: 133|191|116|247|172
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/173269cc-0ff8-4537-8274-55d5b8b4b2e5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1049
Num Peaks: 43
 89 406; 101 183; 103 205; 105 46; 116 315; 
 117 292; 118 46; 119 23; 126 46; 131 46; 
 133 1000; 134 91; 135 46; 142 23; 143 68; 
 144 46; 161 183; 162 23; 163 46; 172 137; 
 173 46; 188 23; 189 23; 191 228; 192 23; 
 200 23; 214 91; 216 23; 219 46; 244 46; 
 247 137; 249 91; 258 23; 272 23; 288 23; 
 330 23; 345 46; 360 23; 390 23; 392 23; 
 420 23; 436 23; 451 23; 

Name: M000000_A176011-101-xxx_NA_589557,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 589557,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A176011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176011-101-xxx_
Synon: MST SEL MASS: 407|422|273|117|247
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bfcb7d66-793a-42e7-b98a-1f565fa7d802.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1050
Num Peaks: 32
 89 480; 101 93; 102 210; 103 272; 113 136; 
 117 783; 129 147; 130 221; 131 105; 132 159; 
 133 410; 143 418; 163 147; 169 147; 173 178; 
 217 1000; 218 221; 219 105; 231 213; 245 74; 
 247 371; 248 74; 257 85; 261 85; 263 224; 
 273 593; 274 128; 275 116; 304 278; 407 267; 
 408 85; 422 109; 

Name: M000000_A176012-101-xxx_NA_586610,62_PRED_MDN35_FAME_Tridecanoic acid
Synon: MST N: Tridecanoic acid
Synon: RI: 586610,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A176012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176012-101-xxx_
Synon: MST SEL MASS: 271|286|117|201|145
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c62e3daf-461a-46f0-bf29-4cc56191f456.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H26O2
MW: 286,526
CAS#: 638-53-9
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1051
Num Peaks: 108
 70 22; 71 26; 72 53; 76 78; 77 53; 
 78 3; 79 18; 80 2; 81 59; 82 8; 
 83 48; 84 27; 85 23; 86 14; 87 10; 
 88 8; 89 24; 90 5; 91 8; 92 1; 
 93 13; 94 2; 95 55; 96 6; 97 38; 
 98 33; 99 22; 100 3; 101 16; 102 3; 
 103 3; 105 29; 106 2; 107 6; 109 14; 
 110 2; 111 16; 112 10; 113 3; 114 1; 
 115 8; 116 62; 117 1000; 118 96; 119 42; 
 120 2; 121 5; 123 3; 124 1; 125 4; 
 126 2; 127 3; 129 424; 130 52; 131 173; 
 132 327; 133 54; 134 14; 135 4; 137 1; 
 139 1; 140 5; 141 3; 142 1; 143 27; 
 145 175; 146 22; 153 4; 154 2; 155 2; 
 157 9; 158 1; 159 19; 160 2; 161 1; 
 167 2; 168 1; 171 15; 172 2; 173 4; 
 174 2; 181 1; 185 18; 186 2; 187 15; 
 188 4; 197 1; 199 4; 201 29; 202 4; 
 203 1; 213 2; 215 3; 227 18; 228 4; 
 229 4; 241 3; 243 17; 244 3; 245 1; 
 257 4; 258 1; 271 327; 272 70; 273 19; 
 274 2; 286 8; 287 2; 

Name: M000600_A176014-101-xxx_NA_600462,25_PRED_MDN35_FAME_Aconitic acid, trans- (3TMS)
Synon: MST N: Aconitic acid, trans- (3TMS)
Synon: RI: 600462,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A176014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176014-101-xxx_
Synon: MST SEL MASS: 229|285|375|211|215
Synon: METB: M000600_E-_preferred
Synon: METB N: (1E)-1-propene-1,2,3-tricarboxylic acid
Synon: METB N: (1E)-prop-1-ene-1,2,3-tricarboxylic acid
Synon: METB N: (E)-1-propene-1,2,3-tricarboxylic acid
Synon: METB N: Aconitic acid, trans-
Synon: METB N: trans-aconitic acid
Synon: METB CAS: 4023-65-8
Synon: METB KEGG: C00417
Synon: METB InChI: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
Synon: METB InChIKey: GTZCVFVGUGFEME-HNQUOIGGSA-N
Synon: METB CLASS: Acid (Tricarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8b6148d6-267c-4040-8046-2024aec6287f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H30O6Si3
MW: 390,652
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1052
Num Peaks: 116
 85 85; 86 13; 87 55; 88 22; 89 50; 
 93 141; 94 17; 95 203; 96 106; 97 453; 
 98 80; 99 86; 100 16; 101 52; 102 22; 
 103 109; 104 10; 105 44; 109 25; 110 23; 
 111 79; 112 41; 113 76; 114 8; 115 108; 
 116 43; 117 163; 118 24; 119 75; 121 13; 
 123 20; 125 18; 127 25; 128 9; 129 21; 
 130 10; 131 250; 132 48; 133 817; 134 121; 
 135 103; 136 15; 138 11; 139 116; 140 32; 
 141 180; 142 26; 143 51; 145 11; 150 119; 
 151 54; 152 5; 153 6; 154 14; 155 61; 
 156 37; 157 150; 158 19; 159 28; 163 13; 
 168 6; 169 101; 170 18; 171 43; 172 14; 
 173 17; 175 7; 177 23; 182 27; 183 55; 
 184 99; 185 40; 186 10; 189 9; 191 20; 
 193 10; 201 13; 202 7; 207 38; 211 299; 
 212 49; 213 160; 214 27; 215 365; 216 75; 
 217 36; 221 106; 222 24; 223 14; 228 50; 
 229 1000; 230 221; 231 93; 232 13; 243 17; 
 245 27; 247 7; 256 18; 257 44; 258 16; 
 259 33; 260 8; 272 35; 273 44; 285 155; 
 286 35; 287 56; 300 51; 301 14; 303 78; 
 304 29; 346 20; 374 17; 375 224; 376 76; 
 377 31; 

Name: M000246_A176015-101-xxx_NA_652506,38_TRUE_MDN35_FAME_4-(Methylamino)benzoic acid (1TMS)
Synon: MST N: 4-(Methylamino)benzoic acid (1TMS)
Synon: RI: 652506,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A176015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000246_no_correct
Synon: METB N: 4-(Methylamino)benzoic acid
Synon: METB KEGG: C03522
Synon: METB MAPMAN: 4-(Methylamino)benzoate
Synon: METB InChI: InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
Synon: METB InChIKey: ZVIDMSBTYRSMAR-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0638d3db-8e70-423b-939c-19d7356561f8.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H17NO2Si
MW: 223,344
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1053
Num Peaks: 88
 72 6; 76 81; 77 358; 78 123; 79 256; 
 80 27; 81 4; 82 3; 83 10; 85 4; 
 88 4; 89 16; 90 22; 91 48; 92 11; 
 93 4; 96 2; 97 7; 98 2; 99 2; 
 102 10; 103 22; 104 153; 105 66; 106 147; 
 107 17; 108 2; 116 2; 117 3; 118 5; 
 119 10; 120 20; 121 5; 122 2; 128 1; 
 130 3; 132 97; 133 15; 134 1000; 135 96; 
 136 8; 137 2; 140 1; 150 14; 151 4; 
 160 2; 161 1; 162 14; 163 7; 164 551; 
 165 85; 166 24; 167 3; 178 4; 179 3; 
 180 3; 192 2; 193 3; 194 1; 195 2; 
 196 1; 206 8; 207 3; 208 298; 209 51; 
 210 16; 211 2; 221 1; 222 17; 223 164; 
 224 30; 225 9; 281 1; 295 2; 307 1; 
 309 2; 311 1; 324 1; 325 2; 326 2; 
 327 1; 340 1; 342 1; 343 2; 473 0; 
 523 2; 577 1; 589 1; 

Name: M000984_A176016-101-xxx_NA_631289,62_TRUE_MDN35_FAME_Histamine, 1-methyl- (2TMS) 
Synon: MST N: Histamine, 1-methyl- (2TMS) 
Synon: RI: 631289,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A176016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000984_NA_correct
Synon: METB N: 1-methyl-1H-imidazole-4-ethanamine
Synon: METB N: 1-Methyl-4-(2-aminoethyl)imidazole
Synon: METB N: 2-(1-methyl-1H-imidazol-4-yl)ethanamine
Synon: METB N: 4-(1-aminoethyl)-1-methyl-1H-imidazole
Synon: METB N: Histamine, 1-methyl-
Synon: METB N: Methylhistamine
Synon: METB N: N(1)-methylhistamine
Synon: METB N: N(tele)-methylhistamine
Synon: METB N: N-Methylhistamine
Synon: METB N: tele-methylhistamine
Synon: METB KEGG: C05127
Synon: METB InChI: InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3
Synon: METB InChIKey: FHQDWPCFSJMNCT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/533a7db1-3350-47b2-a562-854252ac7bcf.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H27N3Si2
MW: 269,534
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1054
Num Peaks: 190
 70 35; 71 18; 72 40; 76 3; 77 4; 
 78 2; 79 6; 80 6; 81 31; 82 13; 
 83 21; 84 37; 85 26; 86 1000; 87 85; 
 88 37; 89 2; 90 2; 91 2; 92 1; 
 93 2; 94 4; 95 102; 96 47; 97 38; 
 98 26; 99 14; 100 426; 101 56; 102 35; 
 103 6; 104 2; 105 1; 106 1; 107 9; 
 108 15; 109 19; 110 9; 111 6; 112 56; 
 113 21; 114 16; 115 10; 116 28; 117 30; 
 118 6; 119 3; 120 5; 121 2; 122 2; 
 123 6; 124 5; 125 7; 126 34; 127 14; 
 128 5; 129 4; 130 103; 131 25; 132 15; 
 133 3; 134 1; 135 8; 136 3; 137 7; 
 138 3; 139 17; 140 6; 141 5; 142 3; 
 143 1; 144 6; 145 2; 146 38; 150 6; 
 151 6; 152 3; 153 14; 154 6; 155 3; 
 156 1; 157 1; 158 5; 159 1; 160 2; 
 161 1; 162 0; 163 0; 164 3; 165 6; 
 166 5; 167 9; 168 146; 169 24; 170 10; 
 171 2; 172 10; 173 3; 174 945; 175 174; 
 176 80; 177 10; 178 3; 179 2; 180 82; 
 181 16; 182 13; 183 2; 184 1; 185 0; 
 186 0; 187 0; 188 0; 189 0; 190 0; 
 191 0; 192 1; 193 0; 194 2; 195 1; 
 196 7; 197 2; 198 1; 199 1; 200 0; 
 201 0; 203 0; 204 0; 205 0; 206 0; 
 207 0; 208 1; 209 0; 210 1; 211 1; 
 212 0; 213 0; 214 0; 216 0; 217 0; 
 218 0; 219 0; 220 0; 221 0; 222 1; 
 223 1; 224 3; 225 1; 226 0; 227 0; 
 228 0; 231 0; 233 0; 236 0; 237 0; 
 238 3; 239 1; 240 0; 241 0; 246 0; 
 251 0; 252 3; 253 2; 254 156; 255 38; 
 256 15; 257 2; 258 0; 259 0; 260 0; 
 261 0; 262 0; 268 3; 269 1; 270 0; 
 271 0; 272 0; 273 0; 274 0; 275 0; 
 276 0; 287 0; 290 0; 291 0; 319 0; 
 342 0; 365 0; 403 0; 549 0; 569 0; 

Name: M000985_A176017-101-xxx_NA_572438,56_TRUE_MDN35_FAME_Octopamine (3TMS)
Synon: MST N: Octopamine (3TMS)
Synon: RI: 572438,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A176017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000985_NA_correct
Synon: METB N: 1-(4-Hydroxyphenyl)-2-aminoethanol
Synon: METB N: 1-(p-hydroxyphenyl)-2-aminoethanol
Synon: METB N: 4-(2-amino-1-hydroxyethyl)phenol
Synon: METB N: alpha-(aminomethyl)-4-hydroxybenzenemethanol
Synon: METB N: alpha-(aminomethyl)-p-hydroxybenzyl alcohol
Synon: METB N: beta-hydroxytyramine
Synon: METB N: norsynephrine
Synon: METB N: Octopamin
Synon: METB N: octopamine
Synon: METB N: Octopamine
Synon: METB N: octopaminum
Synon: METB N: p-Hydroxyphenylethanolamine
Synon: METB KEGG: C04227
Synon: METB InChI: InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
Synon: METB InChIKey: QHGUCRYDKWKLMG-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/43680d1d-de25-470c-8157-a3976235e7a7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H35NO2Si3
MW: 369,722
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1055
Num Peaks: 152
 70 9; 71 8; 72 29; 76 21; 77 32; 
 78 5; 79 6; 81 2; 82 1; 83 5; 
 84 5; 85 5; 86 21; 87 11; 88 6; 
 89 13; 90 5; 91 30; 92 3; 93 4; 
 94 1; 95 10; 96 1; 97 1; 98 0; 
 99 1; 100 10; 101 8; 102 1000; 103 108; 
 104 42; 105 14; 106 2; 107 4; 108 0; 
 109 2; 110 0; 111 1; 113 1; 114 1; 
 115 12; 116 12; 117 14; 118 8; 119 11; 
 120 2; 121 6; 122 1; 123 3; 124 0; 
 125 1; 126 0; 127 0; 129 1; 130 11; 
 131 18; 132 10; 133 27; 134 7; 135 19; 
 136 3; 137 2; 138 0; 143 2; 144 1; 
 145 4; 146 26; 150 3; 151 19; 152 2; 
 153 1; 156 0; 157 0; 158 1; 159 1; 
 160 3; 161 10; 162 5; 163 19; 164 3; 
 165 4; 166 0; 167 0; 170 0; 172 0; 
 174 2; 175 3; 176 5; 177 17; 178 5; 
 179 26; 180 4; 181 2; 187 0; 188 6; 
 189 2; 190 5; 191 4; 192 10; 193 50; 
 194 10; 195 5; 196 1; 204 0; 205 1; 
 206 2; 207 4; 208 1; 209 3; 210 1; 
 212 0; 216 0; 219 1; 220 0; 221 3; 
 222 1; 223 3; 233 0; 234 1; 235 1; 
 236 1; 237 10; 238 2; 239 1; 248 2; 
 249 1; 250 1; 251 14; 252 5; 253 2; 
 254 0; 264 1; 265 6; 266 6; 267 371; 
 268 93; 269 37; 270 6; 271 1; 277 0; 
 278 2; 279 2; 280 2; 281 1; 284 0; 
 300 0; 338 0; 341 0; 354 11; 355 4; 
 356 1; 379 0; 

Name: M000951_A176018-101-xxx_NA_664239,25_TRUE_MDN35_FAME_1,4-Naphthoquinone, 2-methyl- (1MEOX) MP
Synon: MST N: 1,4-Naphthoquinone, 2-methyl- (1MEOX) MP
Synon: RI: 664239,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A176018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000951_NA_correct
Synon: METB N: 1,4-Naphthoquinone, 2-methyl-
Synon: METB N: 2-methyl-1,4-naphthalenedione
Synon: METB N: 2-Methyl-1,4-naphthochinon
Synon: METB N: 2-Methyl-1,4-naphthoquinone
Synon: METB N: 2-methylnaphthalene-1,4-dione
Synon: METB N: B000004
Synon: METB N: menadione
Synon: METB N: Vitamin K3
Synon: METB KEGG: C05377
Synon: METB InChI: InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
Synon: METB InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ea21afb8-3f6c-4df6-92e7-bc3a0e94a8ab.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H11NO2
MW: 201,222
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1056
Num Peaks: 125
 70 3; 71 6; 72 4; 76 577; 77 276; 
 78 98; 79 18; 80 5; 81 2; 82 2; 
 83 8; 84 2; 85 20; 86 51; 87 79; 
 88 84; 89 139; 90 54; 91 26; 92 10; 
 93 11; 94 12; 95 2; 96 1; 97 3; 
 98 29; 99 75; 100 39; 101 107; 102 822; 
 103 260; 104 118; 105 40; 106 3; 107 26; 
 108 4; 109 1; 110 5; 111 5; 112 4; 
 113 65; 114 106; 115 400; 116 226; 117 62; 
 118 24; 119 5; 120 3; 121 3; 122 2; 
 123 1; 124 1; 125 9; 126 77; 127 182; 
 128 510; 129 92; 130 758; 131 127; 132 26; 
 133 16; 134 1; 135 130; 136 10; 137 1; 
 138 1; 139 5; 140 126; 141 79; 142 150; 
 143 302; 144 92; 145 46; 146 17; 152 6; 
 153 4; 154 7; 155 17; 156 398; 157 58; 
 158 86; 159 14; 160 8; 161 1; 162 1; 
 168 3; 169 33; 170 108; 171 28; 172 42; 
 173 58; 174 9; 175 2; 176 0; 182 1; 
 183 1; 184 6; 185 7; 186 160; 187 21; 
 188 2; 195 0; 197 0; 199 1; 200 46; 
 201 1000; 202 135; 203 12; 204 1; 206 0; 
 215 0; 216 0; 218 0; 219 0; 234 0; 
 243 0; 261 0; 353 0; 451 0; 458 0; 
 466 0; 522 0; 551 0; 559 0; 574 0; 

Name: M000986_A176019-101-xxx_NA_586584,44_TRUE_MDN35_FAME_Farnesol (1TMS) BP2
Synon: MST N: Farnesol (1TMS) BP2
Synon: RI: 586584,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A176019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176019-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000986_NA_correct
Synon: METB N: (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol
Synon: METB N: (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Synon: METB N: (2E,6E)-farnesol
Synon: METB N: (2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Synon: METB N: (2-trans,6-trans)-farnesol
Synon: METB N: (E)-farnesol
Synon: METB N: (E,E)-farnesol
Synon: METB N: 2-trans,6-trans-Farnesol
Synon: METB N: all-trans-farnesol
Synon: METB N: Farnesol
Synon: METB N: trans,trans-alpha-farnesol
Synon: METB N: trans,trans-farnesol
Synon: METB N: trans-farnesol
Synon: METB KEGG: C01126
Synon: METB InChI: InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
Synon: METB InChIKey: CRDAMVZIKSXKFV-YFVJMOTDSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f98adbd4-cdea-411d-b7d2-e519778a0ae6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H34OSi
MW: 294,548
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1057
Num Peaks: 159
 70 108; 71 23; 72 29; 76 105; 77 265; 
 78 51; 79 371; 80 488; 81 490; 82 69; 
 83 42; 84 7; 85 22; 86 5; 87 15; 
 88 5; 89 24; 90 4; 91 278; 92 91; 
 93 1000; 94 148; 95 160; 96 31; 97 19; 
 98 4; 99 23; 100 3; 101 42; 102 7; 
 103 120; 104 14; 105 181; 106 46; 107 547; 
 108 78; 109 161; 110 20; 111 18; 112 4; 
 113 32; 114 4; 115 35; 116 11; 117 29; 
 118 7; 119 188; 120 49; 121 142; 122 85; 
 123 112; 124 19; 125 15; 126 3; 127 90; 
 128 17; 129 26; 130 6; 131 12; 132 3; 
 133 81; 134 39; 135 109; 136 43; 137 10; 
 138 2; 139 3; 140 1; 141 82; 142 19; 
 143 186; 144 76; 145 18; 146 5; 150 4; 
 151 3; 152 1; 153 2; 154 1; 155 43; 
 156 124; 157 43; 158 10; 159 4; 160 2; 
 161 83; 162 19; 163 6; 164 1; 165 8; 
 166 2; 167 5; 168 3; 169 86; 170 17; 
 171 5; 172 1; 173 1; 174 1; 175 10; 
 176 4; 178 3; 179 2; 180 2; 181 57; 
 182 12; 183 18; 184 8; 185 2; 186 0; 
 187 1; 188 0; 189 42; 190 7; 191 7; 
 192 1; 193 1; 195 4; 196 2; 197 5; 
 198 2; 199 2; 203 8; 204 17; 205 3; 
 206 0; 207 1; 209 19; 210 5; 211 8; 
 212 2; 213 0; 214 0; 223 4; 224 1; 
 225 1; 226 0; 236 0; 237 1; 238 1; 
 244 0; 251 2; 252 1; 253 0; 261 0; 
 262 0; 271 0; 279 2; 280 0; 292 0; 
 294 1; 295 0; 332 0; 346 0; 371 0; 
 421 0; 465 0; 490 0; 498 0; 

Name: M000000_A176022-101-xxx_NA_594871,38_PRED_MDN35_FAME_NA_220_205_95
Synon: MST N: NA_220_205_95
Synon: RI: 594871,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A176022-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176022-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3023329a-604e-43a2-8b36-1a832f64331a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1058
Num Peaks: 222
 70 201; 71 455; 77 164; 78 44; 79 215; 
 80 100; 81 768; 82 292; 83 535; 84 110; 
 85 255; 86 27; 91 146; 93 316; 94 111; 
 95 1000; 96 609; 97 230; 98 14; 99 75; 
 101 8; 103 20; 105 151; 108 76; 109 387; 
 110 511; 111 181; 112 40; 119 108; 121 301; 
 122 238; 123 217; 124 293; 125 449; 126 83; 
 127 12; 128 22; 131 20; 133 38; 134 38; 
 135 93; 137 203; 138 24; 139 20; 140 4; 
 141 25; 145 59; 146 18; 151 125; 152 39; 
 159 45; 165 106; 168 6; 169 18; 175 104; 
 177 353; 178 208; 179 21; 182 5; 183 7; 
 184 2; 187 24; 188 5; 197 6; 201 5; 
 202 25; 205 771; 212 11; 214 7; 220 221; 
 221 36; 226 1; 229 0; 236 3; 237 6; 
 246 4; 249 3; 251 5; 253 10; 254 1; 
 258 4; 259 4; 261 3; 264 1; 272 2; 
 273 8; 277 4; 279 4; 280 3; 284 2; 
 289 2; 291 7; 293 6; 301 2; 310 6; 
 311 3; 314 4; 315 6; 316 5; 320 4; 
 322 7; 324 1; 325 4; 326 2; 330 2; 
 331 7; 332 4; 333 4; 339 1; 340 8; 
 341 2; 343 2; 344 7; 345 3; 349 5; 
 350 2; 352 5; 353 6; 361 2; 362 0; 
 365 4; 367 10; 372 5; 374 8; 375 4; 
 376 2; 383 5; 385 4; 386 3; 388 3; 
 391 2; 394 4; 397 6; 399 3; 403 4; 
 404 1; 406 4; 408 1; 409 2; 411 2; 
 412 1; 413 4; 415 1; 416 2; 419 4; 
 420 2; 424 2; 428 4; 431 5; 433 2; 
 440 4; 441 1; 442 7; 443 10; 444 3; 
 445 5; 446 4; 452 3; 453 2; 456 6; 
 458 5; 459 2; 460 3; 461 2; 463 3; 
 468 2; 470 1; 472 6; 474 4; 475 3; 
 478 8; 482 1; 484 6; 486 3; 487 5; 
 488 7; 491 3; 492 2; 493 4; 494 2; 
 495 7; 497 2; 498 8; 500 9; 502 4; 
 503 8; 504 2; 506 3; 516 1; 517 8; 
 518 4; 521 2; 525 1; 526 6; 527 5; 
 530 7; 534 8; 536 2; 537 6; 540 3; 
 541 3; 552 3; 556 1; 557 9; 560 4; 
 562 5; 565 4; 569 2; 571 3; 572 2; 
 575 2; 576 3; 578 5; 582 2; 583 7; 
 584 3; 585 4; 589 7; 591 2; 592 6; 
 594 6; 598 3; 

Name: M000000_A176023-101-xxx_NA_595560,62_PRED_MDN35_FAME_NA_222_191_163_135_121_93_81
Synon: MST N: NA_222_191_163_135_121_93_81
Synon: RI: 595560,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A176023-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176023-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d83adf65-8e71-4898-ae5a-8e6e428bf035.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1059
Num Peaks: 406
 70 25; 71 35; 72 2; 76 6; 77 319; 
 78 74; 79 675; 80 78; 81 1000; 82 77; 
 83 117; 84 19; 85 15; 86 4; 87 4; 
 88 1; 89 10; 90 5; 91 412; 92 108; 
 93 712; 94 262; 95 499; 96 62; 97 49; 
 98 4; 99 1; 101 1; 102 2; 103 30; 
 104 42; 105 290; 106 80; 107 695; 108 197; 
 109 141; 110 10; 111 6; 112 3; 113 3; 
 114 1; 115 21; 116 8; 117 21; 118 6; 
 119 152; 120 55; 121 406; 122 80; 123 54; 
 124 16; 127 0; 128 12; 129 9; 130 0; 
 131 10; 132 8; 133 64; 134 20; 135 206; 
 136 33; 137 5; 139 6; 140 1; 141 4; 
 142 1; 143 1; 144 3; 145 11; 146 4; 
 150 16; 151 1; 152 2; 153 8; 154 1; 
 159 9; 160 4; 161 63; 162 172; 163 961; 
 164 311; 165 72; 166 52; 167 10; 168 1; 
 169 2; 170 1; 171 0; 172 1; 173 1; 
 174 3; 175 5; 177 5; 178 32; 179 7; 
 181 5; 182 1; 183 1; 184 0; 186 2; 
 187 26; 188 4; 189 21; 190 6; 191 106; 
 192 19; 193 0; 194 0; 195 4; 196 0; 
 197 3; 198 0; 199 1; 201 3; 202 10; 
 203 4; 204 4; 205 28; 207 13; 208 2; 
 210 1; 211 1; 212 3; 214 2; 215 0; 
 216 1; 217 0; 218 2; 220 11; 221 20; 
 222 62; 223 13; 224 1; 225 1; 227 1; 
 230 0; 231 1; 234 3; 235 0; 236 5; 
 237 1; 238 0; 241 1; 244 1; 245 0; 
 246 0; 247 0; 248 0; 249 0; 250 2; 
 251 1; 253 2; 254 0; 256 3; 257 2; 
 258 1; 259 1; 261 0; 263 1; 264 0; 
 267 3; 268 0; 271 2; 272 1; 273 1; 
 275 1; 277 1; 279 1; 280 0; 281 6; 
 282 1; 284 1; 285 0; 287 2; 291 1; 
 293 1; 294 1; 295 1; 296 1; 297 1; 
 298 1; 299 1; 300 1; 301 0; 302 2; 
 305 1; 307 1; 308 1; 309 1; 310 1; 
 311 1; 314 1; 315 1; 316 1; 318 1; 
 320 1; 321 1; 322 2; 324 0; 325 2; 
 326 0; 328 2; 330 0; 331 1; 332 1; 
 333 1; 335 0; 336 2; 338 0; 339 0; 
 340 2; 341 9; 342 2; 343 1; 344 2; 
 345 0; 348 1; 349 1; 351 0; 352 0; 
 353 1; 354 0; 355 13; 356 1; 357 0; 
 358 1; 359 1; 360 0; 361 0; 363 1; 
 365 0; 367 2; 368 1; 370 1; 371 0; 
 372 1; 373 0; 374 1; 375 1; 376 0; 
 378 1; 380 0; 381 0; 382 0; 383 1; 
 384 1; 385 1; 386 1; 387 1; 388 0; 
 389 0; 390 1; 391 0; 392 2; 394 1; 
 395 1; 396 0; 397 1; 398 1; 399 0; 
 400 0; 401 2; 402 1; 403 0; 404 0; 
 405 2; 406 1; 411 0; 412 0; 413 1; 
 415 0; 416 0; 417 1; 418 1; 419 1; 
 420 0; 422 0; 423 1; 424 0; 428 1; 
 429 10; 430 7; 431 4; 432 0; 433 0; 
 434 1; 435 0; 436 0; 439 1; 440 1; 
 442 1; 443 2; 444 0; 445 1; 446 0; 
 448 1; 450 3; 452 1; 453 0; 454 1; 
 456 1; 457 1; 458 1; 459 1; 460 1; 
 461 0; 462 1; 463 0; 464 1; 465 0; 
 466 1; 467 1; 468 0; 469 1; 471 1; 
 472 1; 474 1; 475 1; 476 0; 477 2; 
 478 1; 481 1; 482 0; 484 1; 485 1; 
 486 1; 487 1; 488 2; 490 1; 491 1; 
 492 0; 493 0; 494 0; 495 2; 496 1; 
 497 0; 498 1; 499 0; 500 2; 501 1; 
 502 0; 503 2; 504 0; 506 1; 508 1; 
 509 2; 510 2; 511 0; 512 1; 513 1; 
 514 1; 515 0; 516 1; 517 2; 518 1; 
 519 0; 522 0; 523 0; 524 2; 525 0; 
 526 1; 527 1; 530 2; 531 1; 533 1; 
 534 2; 535 3; 536 0; 537 1; 540 1; 
 541 0; 542 1; 543 0; 546 0; 550 0; 
 551 0; 552 0; 555 0; 557 2; 558 1; 
 560 0; 562 1; 565 1; 567 0; 569 1; 
 571 0; 573 0; 574 2; 575 0; 576 0; 
 577 0; 578 1; 579 0; 580 1; 583 1; 
 584 0; 585 1; 586 1; 587 1; 589 1; 
 592 1; 593 1; 594 1; 596 0; 598 0; 
 600 0; 

Name: M000000_A176024-101-xxx_NA_590647,56_PRED_MDN35_FAME_D176099
Synon: MST N: D176099
Synon: RI: 590647,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A176024-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176024-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/881c34a3-a245-4cea-91cf-2174e1833943.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1060
Num Peaks: 144
 70 35; 71 28; 72 104; 76 45; 77 132; 
 79 19; 80 7; 82 9; 83 29; 84 42; 
 85 51; 86 11; 87 50; 88 13; 89 544; 
 90 37; 91 26; 92 7; 95 9; 98 9; 
 99 32; 101 250; 102 145; 103 620; 104 51; 
 105 41; 106 6; 110 64; 113 48; 114 16; 
 115 117; 116 227; 117 786; 118 79; 119 45; 
 121 7; 126 25; 127 13; 128 17; 129 106; 
 130 292; 131 188; 132 59; 133 642; 134 97; 
 135 28; 136 6; 137 7; 140 9; 142 13; 
 143 370; 144 47; 145 24; 151 11; 152 14; 
 153 6; 154 17; 157 49; 158 11; 159 15; 
 160 7; 161 48; 162 6; 163 48; 166 9; 
 172 62; 173 81; 183 17; 184 19; 185 30; 
 187 6; 189 200; 190 39; 191 103; 192 9; 
 199 9; 204 1000; 205 291; 206 100; 207 14; 
 213 6; 214 22; 215 6; 216 6; 219 49; 
 220 13; 226 6; 227 7; 228 9; 229 7; 
 231 45; 236 6; 241 19; 245 6; 247 60; 
 248 12; 249 21; 257 25; 258 12; 261 13; 
 263 25; 264 6; 272 9; 273 28; 274 15; 
 275 11; 276 7; 277 24; 278 7; 287 6; 
 292 151; 293 38; 294 19; 302 7; 304 45; 
 305 31; 307 23; 308 7; 314 7; 319 24; 
 320 6; 331 7; 333 29; 334 11; 342 7; 
 362 6; 364 7; 371 6; 373 6; 383 7; 
 392 13; 394 6; 408 7; 422 7; 423 6; 
 424 7; 440 6; 475 6; 508 6; 511 6; 
 513 7; 516 7; 542 6; 590 6; 

Name: M000000_A176025-101-xxx_NA_593923,25_PRED_MDN35_FAME_NA176025 (classified unknown)
Synon: MST N: NA176025 (classified unknown)
Synon: RI: 593923,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A176025-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176025-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/168cd5da-1563-461c-8fb8-2c967cd9dd74.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1061
Num Peaks: 481
 70 32; 71 36; 72 94; 76 46; 77 41; 
 78 2; 79 5; 80 2; 81 90; 82 24; 
 83 21; 84 7; 85 39; 86 8; 87 43; 
 88 18; 89 80; 90 8; 91 6; 92 1; 
 93 1; 94 2; 95 5; 96 3; 97 17; 
 98 7; 99 51; 100 7; 101 191; 102 57; 
 103 604; 104 61; 105 46; 106 4; 107 3; 
 108 1; 109 14; 110 1; 111 35; 112 7; 
 113 34; 114 9; 115 69; 116 61; 117 400; 
 118 42; 119 59; 120 6; 121 5; 122 1; 
 123 1; 124 1; 125 8; 126 3; 127 17; 
 128 5; 129 1000; 130 144; 131 222; 132 32; 
 133 411; 134 57; 135 46; 136 4; 137 2; 
 138 1; 139 25; 140 4; 141 10; 142 17; 
 143 66; 144 10; 145 39; 146 7; 150 36; 
 151 20; 152 3; 153 5; 154 20; 155 567; 
 156 79; 157 89; 158 13; 159 12; 160 3; 
 161 8; 162 2; 163 16; 164 2; 165 1; 
 166 0; 167 0; 168 2; 169 8; 170 14; 
 171 27; 172 5; 173 8; 174 2; 175 35; 
 176 6; 177 40; 178 7; 179 4; 180 1; 
 181 1; 182 1; 183 19; 184 3; 185 5; 
 186 2; 187 3; 188 1; 189 132; 190 37; 
 191 73; 192 14; 193 6; 194 1; 195 0; 
 197 1; 198 7; 199 2; 200 1; 201 4; 
 202 2; 203 20; 204 22; 205 144; 206 28; 
 207 16; 208 2; 209 1; 210 1; 211 1; 
 212 0; 213 1; 214 1; 215 19; 216 6; 
 217 26; 218 17; 219 65; 220 16; 221 18; 
 222 4; 223 2; 224 1; 226 0; 227 1; 
 228 1; 229 6; 230 7; 231 56; 232 15; 
 233 11; 234 3; 235 2; 236 1; 237 1; 
 238 0; 239 1; 240 0; 241 0; 242 1; 
 243 48; 244 27; 245 121; 246 114; 247 62; 
 248 17; 249 5; 250 1; 251 0; 253 0; 
 255 1; 256 1; 257 2; 258 23; 259 7; 
 260 9; 261 3; 262 1; 263 1; 264 1; 
 265 1; 266 0; 271 0; 272 1; 273 111; 
 274 26; 275 12; 276 2; 277 1; 278 0; 
 279 2; 280 0; 281 0; 282 0; 283 0; 
 287 1; 288 2; 289 1; 290 1; 291 2; 
 292 61; 293 19; 294 9; 295 2; 296 0; 
 298 0; 300 0; 301 0; 302 0; 303 0; 
 304 0; 305 3; 306 1; 307 5; 308 2; 
 309 1; 310 0; 312 0; 313 0; 314 0; 
 316 0; 317 4; 318 1; 319 1; 320 0; 
 321 0; 322 10; 323 3; 324 1; 325 0; 
 326 0; 328 0; 329 0; 330 0; 331 1; 
 332 0; 333 3; 334 1; 335 2; 336 1; 
 337 0; 338 0; 339 0; 340 0; 341 0; 
 342 0; 343 0; 344 0; 345 0; 346 0; 
 347 0; 348 0; 349 0; 350 0; 351 0; 
 353 0; 354 0; 355 0; 356 0; 357 0; 
 358 0; 360 0; 361 0; 362 0; 363 7; 
 364 3; 365 1; 366 0; 367 0; 368 0; 
 370 0; 371 0; 372 0; 373 0; 374 0; 
 375 0; 376 0; 377 1; 378 19; 379 7; 
 380 3; 381 1; 382 0; 383 0; 384 0; 
 385 0; 386 0; 387 0; 388 0; 389 0; 
 390 0; 391 0; 392 0; 393 0; 394 0; 
 395 0; 396 0; 397 0; 398 0; 400 0; 
 401 0; 402 0; 404 0; 408 0; 409 0; 
 410 0; 411 0; 412 0; 413 0; 414 0; 
 415 0; 416 0; 417 0; 418 0; 419 0; 
 420 0; 421 0; 425 0; 426 0; 427 0; 
 428 0; 429 0; 430 0; 431 0; 433 0; 
 434 0; 435 0; 436 1; 437 0; 438 0; 
 439 0; 440 0; 441 0; 442 0; 443 0; 
 444 0; 445 0; 446 0; 448 0; 449 0; 
 450 0; 451 0; 452 0; 453 0; 454 0; 
 455 0; 456 0; 459 0; 460 0; 461 0; 
 462 0; 463 0; 464 0; 465 0; 466 0; 
 467 0; 468 0; 469 0; 470 0; 471 0; 
 472 0; 473 0; 474 0; 475 0; 476 0; 
 477 0; 478 0; 479 0; 480 0; 481 0; 
 482 0; 483 0; 485 0; 486 0; 487 0; 
 488 0; 489 0; 490 0; 491 0; 492 0; 
 493 0; 494 0; 495 0; 496 0; 497 0; 
 498 0; 499 0; 500 0; 501 0; 503 0; 
 504 0; 505 0; 506 0; 507 0; 508 0; 
 509 0; 510 0; 511 0; 512 0; 513 0; 
 514 0; 516 0; 517 0; 519 0; 522 0; 
 523 0; 524 0; 525 0; 526 0; 527 0; 
 528 0; 529 0; 530 0; 531 0; 532 0; 
 533 0; 534 0; 535 0; 536 0; 537 0; 
 538 0; 539 0; 541 0; 542 0; 543 0; 
 544 0; 545 0; 546 0; 547 0; 548 0; 
 549 0; 550 0; 551 0; 552 0; 553 0; 
 554 0; 555 0; 557 0; 558 0; 559 0; 
 560 0; 561 0; 562 0; 563 0; 564 0; 
 565 0; 566 0; 567 0; 568 0; 569 0; 
 570 0; 571 0; 572 0; 573 0; 574 0; 
 575 0; 576 0; 577 0; 578 0; 579 0; 
 580 0; 582 0; 583 0; 584 0; 585 0; 
 586 0; 588 0; 589 0; 591 0; 593 0; 
 594 0; 595 0; 596 0; 598 0; 599 0; 
 600 0; 

Name: M000000_A176026-101-xxx_NA_591700,94_PRED_MDN35_FAME_Unknown#bth-pae-056
Synon: MST N: Unknown#bth-pae-056
Synon: RI: 591700,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A176026-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A176026-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fd3e7df1-2eda-4d06-acc4-2e04d5c3aa28.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1062
Num Peaks: 203
 70 11; 71 12; 77 11; 78 11; 80 6; 
 81 28; 82 5; 83 20; 85 13; 86 6; 
 87 9; 88 4; 89 16; 92 2; 94 6; 
 95 5; 98 2; 99 14; 100 9; 101 31; 
 103 69; 104 11; 105 9; 106 4; 108 6; 
 109 6; 111 14; 112 5; 113 20; 114 5; 
 115 9; 116 3; 117 29; 118 6; 119 10; 
 120 3; 122 2; 124 3; 125 6; 126 4; 
 127 11; 128 4; 130 16; 131 34; 132 5; 
 133 72; 134 12; 135 23; 136 4; 138 2; 
 140 4; 141 8; 142 10; 143 28; 144 11; 
 145 10; 150 8; 151 9; 154 3; 155 11; 
 156 4; 157 14; 158 9; 159 10; 160 3; 
 161 4; 163 14; 165 5; 167 4; 169 56; 
 173 6; 174 16; 175 8; 176 3; 177 8; 
 179 4; 180 3; 183 4; 185 6; 186 3; 
 188 2; 189 17; 191 69; 192 19; 193 14; 
 194 8; 195 10; 196 3; 197 5; 198 2; 
 199 3; 201 4; 203 32; 205 18; 206 4; 
 207 36; 208 3; 210 2; 211 29; 212 4; 
 213 4; 215 6; 217 1000; 218 226; 219 96; 
 220 18; 221 15; 222 4; 225 11; 226 3; 
 227 12; 229 5; 230 8; 231 10; 232 70; 
 233 17; 234 8; 235 3; 237 1; 238 1; 
 243 30; 244 10; 245 16; 246 5; 247 1; 
 253 3; 255 6; 257 28; 258 6; 260 2; 
 261 2; 262 1; 265 2; 266 1; 267 1; 
 268 1; 269 8; 270 10; 273 3; 274 2; 
 275 1; 278 1; 284 3; 286 2; 289 1; 
 291 5; 298 9; 299 60; 300 14; 301 9; 
 302 2; 303 1; 305 42; 306 11; 307 8; 
 308 2; 312 1; 314 5; 315 9; 317 6; 
 318 6; 319 6; 320 2; 322 1; 327 1; 
 331 6; 332 3; 333 2; 336 1; 339 1; 
 341 1; 342 1; 343 2; 344 1; 345 5; 
 346 2; 347 2; 348 1; 352 2; 357 5; 
 360 2; 362 1; 363 1; 364 1; 370 3; 
 379 1; 380 1; 387 2; 388 1; 390 1; 
 401 1; 405 1; 435 2; 436 1; 445 2; 
 446 1; 447 1; 450 36; 451 15; 452 9; 
 453 2; 454 1; 476 1; 

Name: M000605_A177001-101-xxx_NA_534513,12_TRUE_MDN35_FAME_Ribonic acid (5TMS)
Synon: MST N: Ribonic acid (5TMS)
Synon: RI: 534513,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A177001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177001-101-xxx_
Synon: MST SEL MASS: 292|333|307|217|103
Synon: METB: M000605_L-_preferred
Synon: METB N: D-ribonic acid
Synon: METB N: Ribonic acid
Synon: METB CAS: 642-98-8
Synon: METB KEGG: C00502
Synon: METB InChI: InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4-/m1/s1
Synon: METB InChIKey: QXKAIJAYHKCRRA-BXXZVTAOSA-N
Synon: METB CLASS: Acid (Pentonic)
Synon: METB: M000605_DL-_correct
Synon: METB N: D-ribonic acid
Synon: METB N: Ribonic acid
Synon: METB KEGG: C00502
Synon: METB InChI: InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)
Synon: METB InChIKey: QXKAIJAYHKCRRA-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Pentonic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7c14ec5e-9fb4-4512-a2b8-10bdb5eff326.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C20H50O6Si5
MW: 527,035
CAS#: NA
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1067
Num Peaks: 97
 70 24; 71 38; 72 85; 83 30; 85 25; 
 87 20; 89 141; 99 24; 100 6; 101 93; 
 102 103; 103 1000; 104 99; 105 48; 115 27; 
 116 39; 117 285; 118 29; 119 37; 127 9; 
 129 159; 130 94; 131 149; 132 30; 133 295; 
 134 38; 135 28; 141 26; 143 155; 144 20; 
 145 22; 150 16; 151 8; 157 54; 159 44; 
 163 25; 169 16; 171 21; 175 32; 185 12; 
 189 296; 190 62; 191 143; 192 26; 193 14; 
 201 13; 204 203; 205 190; 206 44; 207 49; 
 215 22; 217 805; 218 158; 219 107; 220 24; 
 221 84; 222 18; 223 11; 229 15; 230 25; 
 231 24; 257 56; 258 11; 259 9; 265 11; 
 277 89; 278 25; 279 12; 291 18; 292 842; 
 293 242; 294 124; 295 23; 303 11; 304 13; 
 305 129; 306 36; 307 151; 308 38; 309 17; 
 319 29; 320 9; 321 10; 331 57; 332 20; 
 333 179; 334 53; 335 28; 347 14; 348 6; 
 379 19; 393 15; 421 20; 422 9; 423 11; 
 511 10; 512 7; 

Name: M000328_A177002-101-xxx_NA_574746,69_TRUE_MDN35_FAME_Glycerol-3-phosphate (4TMS)
Synon: MST N: Glycerol-3-phosphate (4TMS)
Synon: RI: 574746,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A177002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177002-101-xxx_
Synon: MST SEL MASS: 357|445|299|315|211
Synon: METB: M000328_DL-_correct
Synon: METB N: 1,2,3-propanetriol, 1-(dihydrogen phosphate)
Synon: METB N: 1-glycerophosphate
Synon: METB N: 1-glycerophosphoric acid
Synon: METB N: 1-phosphoglycerol
Synon: METB N: 2,3-dihydroxypropyl dihydrogen phosphate
Synon: METB N: 2,3-hydroxy-1-propyl dihydrogen phosphate
Synon: METB N: 3-glycerophosphate
Synon: METB N: alpha-glycerophosphoric acid
Synon: METB N: alpha-phosphoglycerol
Synon: METB N: DL-alpha-Glycerophosphorate disodium salt
Synon: METB N: glycerol 1-(dihydrogen phosphate)
Synon: METB N: glycerol 1-phosphate
Synon: METB N: glycerol alpha-phosphate
Synon: METB N: Glycerol-3-phosphate
Synon: METB N: PG
Synon: METB CAS: 57-03-4
Synon: METB KEGG: C00093
Synon: METB MAPMAN: Glycerol-3-P
Synon: METB InChI: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)
Synon: METB InChIKey: AWUCVROLDVIAJX-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e9aae2ff-c696-4a15-8d9a-348bbc2d7ada.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H41O6PSi4
MW: 460,798
CAS#: NA
Comment: consensus spectrum of 19 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1068
Num Peaks: 160
 70 18; 71 41; 76 28; 77 71; 79 22; 
 83 5; 84 17; 85 38; 86 9; 87 36; 
 88 19; 89 86; 90 9; 91 15; 99 25; 
 101 471; 102 63; 103 532; 104 53; 105 46; 
 106 7; 107 13; 111 7; 113 96; 114 13; 
 115 98; 116 109; 117 119; 118 15; 119 46; 
 120 7; 121 23; 123 11; 127 6; 129 298; 
 130 59; 131 245; 133 412; 134 58; 135 114; 
 136 13; 137 39; 139 6; 143 19; 145 14; 
 150 12; 151 32; 152 4; 153 9; 159 8; 
 161 6; 163 35; 164 5; 165 15; 167 12; 
 175 10; 177 13; 178 4; 179 15; 181 58; 
 182 9; 183 23; 189 30; 191 70; 192 14; 
 193 74; 194 14; 195 68; 196 11; 197 20; 
 198 5; 203 49; 204 25; 205 47; 206 10; 
 207 134; 208 28; 209 25; 211 359; 212 60; 
 213 37; 214 5; 217 60; 218 113; 219 54; 
 220 16; 221 11; 223 3; 225 91; 226 28; 
 227 84; 228 16; 229 7; 237 3; 239 3; 
 241 87; 242 19; 243 54; 244 8; 245 4; 
 253 17; 254 4; 255 16; 256 109; 257 24; 
 258 10; 267 3; 269 21; 270 6; 271 5; 
 283 26; 284 10; 285 73; 286 18; 287 11; 
 299 1000; 300 254; 301 141; 302 36; 303 9; 
 313 21; 314 49; 315 241; 316 68; 317 33; 
 318 8; 327 15; 328 60; 329 20; 330 9; 
 341 76; 342 31; 343 16; 344 5; 355 9; 
 357 767; 358 216; 359 112; 360 21; 361 6; 
 370 129; 371 39; 372 22; 373 53; 374 18; 
 375 10; 376 3; 387 92; 388 35; 389 38; 
 390 11; 391 6; 415 11; 416 6; 417 5; 
 444 10; 445 126; 446 56; 447 28; 448 8; 

Name: M000601_A177003-101-xxx_NA_574704,06_TRUE_MDN35_FAME_Levulinic acid, 5-amino- (1MEOX) (3TMS) MP
Synon: MST N: Levulinic acid, 5-amino- (1MEOX) (3TMS) MP
Synon: RI: 574704,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A177003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177003-101-xxx_
Synon: MST SEL MASS: 172|174|330|345|199
Synon: METB: M000601_no_preferred
Synon: METB N: 5-ALA
Synon: METB N: 5-Amino-4-oxopentanoate
Synon: METB N: 5-amino-4-oxopentanoic acid
Synon: METB N: 5-Amino-4-oxovaleric acid
Synon: METB N: 5-Aminolevulinate
Synon: METB N: 5-aminolevulinic acid
Synon: METB N: aminolevulinic acid
Synon: METB N: dALA
Synon: METB N: delta-ALA
Synon: METB N: delta-aminolevulinic acid
Synon: METB N: Levulinic acid, 5-amino-
Synon: METB N: Pentanoic acid, 5-amino, 4-oxo-
Synon: METB KEGG: C00430
Synon: METB InChI: InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
Synon: METB InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/58527f49-b906-4605-9de1-3b92dfa6130c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H36N2O3Si3
MW: 376,715
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1069
Num Peaks: 143
 70 17; 71 13; 76 30; 77 17; 82 32; 
 83 6; 84 42; 86 501; 87 48; 88 24; 
 89 145; 90 13; 91 11; 94 3; 97 3; 
 98 12; 99 20; 100 334; 101 65; 102 145; 
 103 26; 104 7; 105 4; 110 4; 111 9; 
 112 27; 113 20; 114 31; 115 21; 116 53; 
 117 91; 118 24; 119 12; 124 3; 125 8; 
 126 10; 127 13; 128 35; 129 46; 130 107; 
 131 43; 132 20; 133 53; 134 9; 135 4; 
 139 16; 140 29; 141 10; 142 11; 143 7; 
 144 52; 145 11; 150 2; 153 2; 154 4; 
 155 3; 156 140; 157 22; 158 98; 159 21; 
 160 17; 161 3; 163 13; 164 2; 167 22; 
 168 6; 169 4; 170 7; 172 639; 173 208; 
 174 1000; 175 176; 176 75; 177 10; 178 2; 
 181 2; 183 27; 184 7; 185 49; 186 23; 
 187 38; 188 10; 189 8; 190 6; 191 4; 
 197 36; 199 269; 200 60; 201 24; 202 11; 
 203 2; 204 2; 211 5; 212 60; 213 66; 
 214 45; 215 15; 216 5; 217 12; 218 3; 
 225 3; 226 3; 227 7; 228 5; 229 3; 
 230 11; 231 5; 232 2; 239 41; 240 13; 
 241 14; 242 5; 243 6; 244 158; 245 33; 
 246 45; 247 7; 248 5; 255 20; 256 5; 
 257 13; 258 4; 273 15; 274 4; 285 10; 
 286 3; 287 9; 288 3; 313 2; 329 131; 
 330 211; 331 84; 332 33; 333 8; 334 2; 
 344 3; 345 186; 346 60; 347 27; 348 6; 
 361 30; 362 11; 363 5; 

Name: M000040_A177004-101-xxx_NA_561007,94_TRUE_MDN35_FAME_Glucopyranose [-H20] (4TMS)
Synon: MST N: Glucopyranose [-H20] (4TMS)
Synon: RI: 561007,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A177004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177004-101-xxx_
Synon: MST SEL MASS: 217|450|305|232|257
Synon: METB: M000040_D-, pyr-_preferred
Synon: METB N: D-()-Glucose
Synon: METB N: D-(+)-Glucose
Synon: METB N: Dextrose
Synon: METB N: D-Glc
Synon: METB N: D-Glcp
Synon: METB N: D-glucopyranose
Synon: METB N: D-Glucose
Synon: METB N: Glucopyranose
Synon: METB N: glucose
Synon: METB N: Glucose
Synon: METB N: Grape sugar
Synon: METB CAS: 50-99-7
Synon: METB KEGG: C00031
Synon: METB MAPMAN: glucose
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1
Synon: METB InChIKey: WQZGKKKJIJFFOK-GASJEMHNSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/35d9ed81-80cb-474d-a365-d7590a3b0e0b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H44O6Si4
MW: 468,881
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1070
Num Peaks: 65
 70 23; 71 56; 72 48; 76 15; 79 61; 
 81 26; 83 26; 84 23; 85 40; 87 11; 
 89 26; 95 9; 97 11; 99 28; 101 38; 
 103 66; 109 8; 111 13; 113 25; 115 16; 
 116 19; 117 58; 119 15; 127 15; 129 72; 
 130 11; 131 43; 133 107; 141 7; 142 13; 
 143 39; 144 16; 145 13; 150 6; 155 34; 
 156 43; 157 15; 159 9; 163 14; 169 42; 
 170 10; 171 34; 191 58; 192 11; 203 27; 
 215 14; 217 1000; 218 238; 219 96; 220 15; 
 221 9; 231 10; 232 82; 233 22; 234 8; 
 243 30; 245 17; 257 30; 258 8; 305 29; 
 306 8; 307 7; 318 5; 450 30; 451 13; 

Name: M000000_A177005-101-xxx_NA_591842,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 591842,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A177005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177005-101-xxx_
Synon: MST SEL MASS: 179|192|310|285|99
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4a4f2b9d-f073-4570-bc05-71f2eb3f8015.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1071
Num Peaks: 29
 70 134; 71 1000; 77 78; 85 529; 86 288; 
 91 45; 99 201; 113 108; 124 12; 127 65; 
 140 36; 141 33; 155 26; 163 19; 173 15; 
 177 148; 178 30; 179 726; 180 103; 181 21; 
 188 44; 192 581; 193 62; 194 15; 285 14; 
 287 5; 295 23; 310 77; 311 19; 

Name: M000327_A177006-101-xxx_NA_597751,19_TRUE_MDN35_FAME_Dihydroxyacetone phosphate (1MEOX) (3TMS) BP
Synon: MST N: Dihydroxyacetone phosphate (1MEOX) (3TMS) BP
Synon: RI: 597751,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A177006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177006-101-xxx_
Synon: MST SEL MASS: 400|142|225|299|315
Synon: METB: M000327_no_preferred
Synon: METB N: 1,3-Dihydroxy-2-propanone monodihydrogen phosphate
Synon: METB N: 1-Hydroxy-3-(phosphonooxy)acetone
Synon: METB N: 2-Propanone, 1-hydroxy-3-(phosphonooxy)-
Synon: METB N: 3-hydroxy-2-oxopropyl dihydrogen phosphate
Synon: METB N: 3-hydroxy-2-oxopropyl phosphate
Synon: METB N: Acetonephosphate, 1,3-dihydroxy-
Synon: METB N: DHAP
Synon: METB N: Dihydroxyacetone phosphate
Synon: METB N: glycerone phosphate
Synon: METB N: Glycerone phosphate
Synon: METB CAS: 57-04-5
Synon: METB KEGG: C00111
Synon: METB MAPMAN: Dihydroxyacetone-P
Synon: METB InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
Synon: METB InChIKey: GNGACRATGGDKBX-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/41d70e30-d0dc-4a69-ae3b-5ba7dd713bbd.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H34NO6PSi3
MW: 415,643
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1072
Num Peaks: 199
 70 48; 71 27; 76 25; 77 63; 78 10; 
 79 30; 83 8; 84 109; 85 22; 86 16; 
 87 17; 88 79; 89 1000; 90 91; 91 54; 
 93 11; 97 4; 98 30; 99 24; 100 40; 
 101 54; 102 21; 103 427; 104 47; 105 72; 
 106 10; 107 25; 109 10; 112 10; 113 44; 
 114 78; 115 78; 116 39; 117 36; 118 10; 
 119 70; 120 8; 121 41; 122 6; 123 16; 
 126 9; 127 6; 128 36; 129 17; 130 10; 
 131 62; 132 13; 133 438; 134 61; 135 188; 
 136 22; 137 80; 138 8; 139 8; 140 10; 
 142 576; 143 74; 144 48; 145 9; 150 4; 
 151 42; 152 7; 153 11; 155 4; 156 53; 
 158 89; 159 15; 160 13; 163 32; 164 6; 
 165 18; 166 4; 167 25; 168 5; 172 8; 
 173 533; 174 72; 175 22; 176 3; 177 13; 
 178 6; 179 16; 180 4; 181 78; 182 14; 
 183 23; 184 4; 188 3; 189 10; 191 25; 
 192 7; 193 35; 194 7; 195 111; 196 21; 
 197 26; 198 9; 202 7; 205 5; 206 4; 
 207 52; 208 10; 209 43; 210 23; 211 251; 
 212 39; 213 22; 214 4; 216 23; 217 9; 
 218 4; 220 3; 221 6; 222 3; 223 6; 
 225 575; 226 102; 227 76; 228 12; 229 3; 
 236 169; 237 33; 238 14; 239 6; 240 14; 
 241 298; 242 52; 243 39; 244 6; 248 35; 
 249 10; 250 16; 252 8; 253 10; 255 33; 
 256 36; 257 37; 258 7; 259 3; 266 47; 
 267 11; 268 6; 269 11; 270 4; 280 8; 
 281 2; 282 23; 283 20; 284 9; 285 16; 
 286 9; 287 10; 294 34; 295 9; 296 5; 
 297 5; 299 654; 300 164; 301 91; 302 19; 
 303 4; 310 4; 312 15; 313 11; 315 896; 
 316 219; 317 121; 318 23; 319 5; 324 3; 
 325 77; 326 18; 327 10; 328 5; 329 2; 
 340 12; 341 64; 342 17; 343 9; 344 5; 
 353 2; 354 26; 355 10; 356 8; 357 5; 
 368 45; 369 104; 370 48; 371 19; 372 7; 
 383 4; 384 14; 385 5; 386 2; 400 412; 
 401 121; 402 60; 403 14; 404 4; 

Name: M000870_A177007-101-xxx_NA_596806,25_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 596806,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A177007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177007-101-xxx_
Synon: MST SEL MASS: 221|281|355|429|267
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a8c21c48-8a1a-4eb6-9b31-18bc0f8966d2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1073
Num Peaks: 107
 76 13; 85 52; 86 13; 87 117; 88 13; 
 96 13; 100 13; 117 104; 118 13; 119 26; 
 126 13; 131 169; 132 13; 133 130; 134 13; 
 145 52; 155 13; 161 13; 163 13; 177 13; 
 179 13; 189 26; 191 117; 192 26; 193 65; 
 205 78; 206 13; 207 571; 208 117; 209 65; 
 221 1000; 222 247; 223 143; 224 13; 235 13; 
 249 78; 250 13; 251 52; 252 13; 253 13; 
 257 13; 263 13; 265 78; 266 26; 267 221; 
 268 52; 269 26; 279 26; 280 13; 281 416; 
 282 117; 283 78; 284 13; 295 117; 296 26; 
 297 26; 311 13; 313 13; 323 13; 324 13; 
 325 143; 326 65; 327 91; 328 26; 329 13; 
 339 26; 340 39; 341 545; 342 182; 343 117; 
 344 26; 345 13; 354 26; 355 610; 356 247; 
 357 156; 358 39; 359 13; 383 13; 384 13; 
 385 52; 386 26; 387 13; 399 13; 400 26; 
 401 195; 402 78; 403 52; 404 13; 413 13; 
 415 26; 428 104; 429 935; 430 468; 431 299; 
 432 104; 433 39; 443 13; 458 13; 459 91; 
 460 39; 461 26; 474 13; 475 65; 476 39; 
 477 13; 489 13; 

Name: M000742_A177008-101-xxx_NA_592555,94_PRED_MDN35_FAME_Tetradecan-1-ol, n- (1TMS)
Synon: MST N: Tetradecan-1-ol, n- (1TMS)
Synon: RI: 592555,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A177008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177008-101-xxx_
Synon: MST SEL MASS: 271|286|103|89|97
Synon: METB: M000742_n-_rare
Synon: METB N: MYRISTYL ALCOHOL
Synon: METB N: Tetradecan-1-ol
Synon: METB N: Tetradecan-1-ol, n-
Synon: METB CAS: 112-72-1
Synon: METB InChI: InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3
Synon: METB InChIKey: HLZKNKRTKFSKGZ-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Mono, Primary)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1f97646f-6f5e-4917-80d3-88f258c3a18e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H38OSi
MW: 286,569
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1074
Num Peaks: 90
 70 28; 71 67; 72 15; 76 44; 77 33; 
 78 2; 79 5; 80 2; 81 22; 82 18; 
 83 226; 84 25; 85 42; 86 4; 87 20; 
 88 9; 89 174; 90 16; 91 54; 92 4; 
 93 3; 95 17; 96 10; 97 226; 98 24; 
 99 32; 100 5; 101 86; 102 9; 103 301; 
 104 28; 105 12; 109 7; 110 4; 111 99; 
 112 12; 113 16; 114 2; 115 50; 116 6; 
 117 6; 118 2; 123 2; 124 2; 125 31; 
 126 5; 127 7; 128 1; 129 30; 130 3; 
 131 10; 132 1; 137 2; 138 1; 139 8; 
 140 3; 141 3; 143 11; 144 2; 145 5; 
 153 2; 155 1; 157 8; 158 1; 159 2; 
 167 1; 168 4; 169 1; 171 8; 172 1; 
 173 2; 185 9; 186 1; 187 1; 196 5; 
 197 1; 199 8; 200 1; 213 5; 214 1; 
 255 7; 256 1; 269 2; 271 1000; 272 300; 
 273 80; 274 11; 275 1; 285 2; 286 1; 

Name: M000669_A177011-101-xxx_NA_580837,31_TRUE_MDN35_FAME_Glutamic acid, N-acetyl- (3TMS)
Synon: MST N: Glutamic acid, N-acetyl- (3TMS)
Synon: RI: 580837,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A177011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177011-101-xxx_
Synon: MST SEL MASS: 156|244|274|288|390
Synon: METB: M000669_L-_preferred
Synon: METB N: (2S)-2-acetamidopentanedioic acid
Synon: METB N: (S)-2-(acetylamino)pentanedioic acid
Synon: METB N: acetylglutamic acid
Synon: METB N: D-Glutamic acid, N-acetyl- (9CI)
Synon: METB N: Glutamic acid, N-acetyl-
Synon: METB N: Glutamic acid, N-acetyl-, D-
Synon: METB N: L-N-acetylglutamic acid
Synon: METB N: N-Acetylglutamate
Synon: METB N: N-ACETYL-L-GLUTAMATE
Synon: METB N: N-acetyl-L-glutamic acid
Synon: METB N: N-Acetyl-L-Glutamic acid
Synon: METB CAS: 1188-37-0
Synon: METB KEGG: C00624
Synon: METB InChI: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1
Synon: METB InChIKey: RFMMMVDNIPUKGG-YFKPBYRVSA-N
Synon: METB CLASS: Acid (Amino, N-acyl-)
Synon: METB: M000669_D-_rare
Synon: METB N: (2S)-2-acetamidopentanedioic acid
Synon: METB N: (S)-2-(acetylamino)pentanedioic acid
Synon: METB N: acetylglutamic acid
Synon: METB N: D-Glutamic acid, N-acetyl- (9CI)
Synon: METB N: Glutamic acid, N-acetyl-
Synon: METB N: Glutamic acid, N-acetyl-, D-
Synon: METB N: L-N-acetylglutamic acid
Synon: METB N: N-Acetylglutamate
Synon: METB N: N-ACETYL-L-GLUTAMATE
Synon: METB N: N-acetyl-L-glutamic acid
Synon: METB N: N-Acetyl-L-Glutamic acid
Synon: METB CAS: 19146-55-5
Synon: METB KEGG: C00624
Synon: METB InChI: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m1/s1
Synon: METB InChIKey: RFMMMVDNIPUKGG-RXMQYKEDSA-N
Synon: METB CLASS: Acid (Amino, N-acyl-)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/255bc0da-b395-490c-8fda-75f7a159db21.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H35NO5Si3
MW: 405,710
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1075
Num Peaks: 195
 70 18; 71 33; 76 34; 77 30; 80 23; 
 81 10; 82 69; 83 22; 84 178; 85 62; 
 86 15; 87 51; 88 16; 89 12; 90 2; 
 91 2; 93 2; 94 2; 95 17; 96 4; 
 97 11; 98 25; 99 22; 100 63; 101 78; 
 102 16; 103 26; 104 3; 105 5; 108 18; 
 109 3; 110 5; 111 12; 112 21; 113 13; 
 114 34; 115 28; 116 245; 117 56; 118 14; 
 119 11; 120 2; 121 1; 124 2; 125 3; 
 126 33; 127 12; 128 70; 129 141; 130 35; 
 131 47; 132 22; 133 103; 134 15; 135 12; 
 136 2; 137 1; 138 4; 139 2; 140 43; 
 141 10; 142 77; 143 37; 144 22; 145 7; 
 146 4; 150 13; 151 7; 152 3; 153 13; 
 154 22; 155 19; 156 1000; 157 202; 158 80; 
 159 20; 160 5; 161 4; 162 5; 163 14; 
 164 3; 165 1; 166 2; 168 4; 169 8; 
 170 70; 171 58; 172 18; 173 6; 174 10; 
 175 5; 176 2; 177 2; 180 1; 182 22; 
 183 8; 184 259; 185 43; 186 43; 187 7; 
 188 5; 189 12; 190 6; 191 19; 192 4; 
 193 2; 197 23; 198 241; 199 43; 200 22; 
 201 4; 202 5; 203 19; 204 123; 205 28; 
 206 12; 207 5; 208 1; 210 4; 214 12; 
 215 4; 216 19; 217 6; 218 34; 219 7; 
 220 3; 221 6; 222 1; 223 1; 225 1; 
 226 9; 227 3; 228 14; 229 3; 230 68; 
 231 22; 232 11; 233 3; 234 1; 244 485; 
 245 108; 246 68; 247 12; 248 4; 249 1; 
 254 1; 256 3; 257 1; 258 10; 259 6; 
 260 7; 261 46; 262 10; 263 4; 264 1; 
 270 1; 272 11; 273 5; 274 245; 275 58; 
 276 26; 277 5; 278 1; 286 1; 287 47; 
 288 219; 289 54; 290 22; 291 4; 292 1; 
 295 2; 300 22; 301 5; 302 3; 315 54; 
 316 17; 317 6; 318 5; 319 1; 320 2; 
 348 53; 349 24; 350 11; 351 3; 362 29; 
 363 11; 364 5; 365 1; 390 63; 391 21; 
 392 10; 393 2; 405 13; 406 5; 407 2; 

Name: M000669_A177012-101-xxx_NA_632866,19_TRUE_MDN35_FAME_Glutamic acid, N-acetyl- (2TMS)
Synon: MST N: Glutamic acid, N-acetyl- (2TMS)
Synon: RI: 632866,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A177012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177012-101-xxx_
Synon: MST SEL MASS: 216|158|318|84|228
Synon: METB: M000669_L-_preferred
Synon: METB N: (2S)-2-acetamidopentanedioic acid
Synon: METB N: (S)-2-(acetylamino)pentanedioic acid
Synon: METB N: acetylglutamic acid
Synon: METB N: D-Glutamic acid, N-acetyl- (9CI)
Synon: METB N: Glutamic acid, N-acetyl-
Synon: METB N: Glutamic acid, N-acetyl-, D-
Synon: METB N: L-N-acetylglutamic acid
Synon: METB N: N-Acetylglutamate
Synon: METB N: N-ACETYL-L-GLUTAMATE
Synon: METB N: N-acetyl-L-glutamic acid
Synon: METB N: N-Acetyl-L-Glutamic acid
Synon: METB CAS: 1188-37-0
Synon: METB KEGG: C00624
Synon: METB InChI: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1
Synon: METB InChIKey: RFMMMVDNIPUKGG-YFKPBYRVSA-N
Synon: METB CLASS: Acid (Amino, N-acyl-)
Synon: METB: M000669_D-_rare
Synon: METB N: (2S)-2-acetamidopentanedioic acid
Synon: METB N: (S)-2-(acetylamino)pentanedioic acid
Synon: METB N: acetylglutamic acid
Synon: METB N: D-Glutamic acid, N-acetyl- (9CI)
Synon: METB N: Glutamic acid, N-acetyl-
Synon: METB N: Glutamic acid, N-acetyl-, D-
Synon: METB N: L-N-acetylglutamic acid
Synon: METB N: N-Acetylglutamate
Synon: METB N: N-ACETYL-L-GLUTAMATE
Synon: METB N: N-acetyl-L-glutamic acid
Synon: METB N: N-Acetyl-L-Glutamic acid
Synon: METB CAS: 19146-55-5
Synon: METB KEGG: C00624
Synon: METB InChI: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m1/s1
Synon: METB InChIKey: RFMMMVDNIPUKGG-RXMQYKEDSA-N
Synon: METB CLASS: Acid (Amino, N-acyl-)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/790f2d4e-8454-492c-aeae-2f61949c9ff6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H27NO5Si2
MW: 333,529
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1076
Num Peaks: 162
 70 10; 71 8; 72 70; 76 53; 77 42; 
 78 2; 79 4; 80 6; 81 3; 82 22; 
 83 17; 84 1000; 85 119; 86 22; 87 16; 
 88 16; 89 19; 90 3; 91 7; 93 3; 
 95 10; 96 3; 97 7; 98 67; 99 39; 
 100 27; 101 30; 102 13; 103 97; 104 11; 
 105 5; 108 2; 110 4; 111 33; 112 26; 
 113 7; 114 14; 115 17; 116 187; 117 71; 
 118 21; 119 8; 120 1; 121 1; 124 1; 
 125 7; 126 308; 127 23; 128 14; 129 67; 
 130 60; 131 66; 132 19; 133 44; 134 6; 
 135 5; 136 1; 138 3; 139 1; 140 26; 
 141 7; 142 49; 143 16; 144 26; 145 28; 
 146 42; 150 6; 151 5; 152 2; 153 45; 
 154 11; 155 2; 156 521; 157 85; 158 543; 
 159 128; 160 37; 161 6; 162 6; 163 2; 
 164 1; 166 1; 168 1; 169 8; 170 15; 
 171 11; 172 50; 173 20; 174 198; 175 26; 
 176 10; 177 1; 182 5; 183 2; 184 27; 
 185 10; 186 244; 187 45; 188 13; 189 34; 
 190 5; 191 3; 198 5; 199 7; 200 57; 
 201 19; 202 19; 203 6; 204 47; 205 9; 
 206 5; 207 1; 214 3; 215 2; 216 507; 
 217 78; 218 27; 219 3; 221 2; 226 9; 
 227 1; 228 146; 229 21; 230 45; 231 11; 
 232 5; 233 2; 243 27; 244 7; 245 2; 
 246 1; 248 5; 249 3; 250 1; 251 1; 
 258 2; 259 6; 260 2; 261 2; 272 2; 
 273 1; 274 1; 275 1; 276 71; 277 44; 
 278 13; 279 3; 288 1; 289 9; 290 28; 
 291 8; 292 3; 295 6; 296 1; 300 3; 
 301 1; 318 146; 319 34; 320 15; 321 1; 
 333 1; 334 1; 

Name: M000987_A177013-101-xxx_NA_588512,38_TRUE_MDN35_FAME_Methionine sulfoxide (3TMS)
Synon: MST N: Methionine sulfoxide (3TMS)
Synon: RI: 588512,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A177013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000987_NA_correct
Synon: METB N: 2-amino-4-(methylsulfinyl)butanoic acid
Synon: METB N: methionine S-oxide
Synon: METB N: methionine sulfoxide
Synon: METB N: Methionine sulfoxide
Synon: METB KEGG: C02989
Synon: METB InChI: InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
Synon: METB InChIKey: QEFRNWWLZKMPFJ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/eda26c0a-01d2-41e3-8a8f-0f8d023fb084.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H35NO3SSi3
MW: 381,756
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1077
Num Peaks: 193
 70 16; 71 10; 72 41; 76 17; 77 16; 
 78 1; 79 2; 80 0; 82 6; 83 4; 
 84 11; 85 13; 86 17; 87 10; 88 21; 
 89 13; 90 14; 91 22; 92 3; 93 3; 
 94 0; 96 3; 97 2; 98 15; 99 4; 
 100 150; 101 26; 102 57; 103 148; 104 18; 
 105 14; 106 1; 107 1; 108 0; 109 0; 
 110 2; 111 1; 112 17; 113 4; 114 51; 
 115 18; 116 7; 117 15; 118 9; 119 23; 
 120 4; 121 2; 122 0; 124 0; 125 0; 
 126 7; 127 2; 128 1000; 129 144; 130 67; 
 131 26; 132 21; 133 37; 134 7; 135 5; 
 136 1; 137 0; 140 1; 141 1; 142 2; 
 143 1; 144 9; 145 2; 146 13; 150 2; 
 151 1; 152 0; 153 0; 154 0; 155 0; 
 156 3; 157 1; 158 4; 159 3; 160 26; 
 161 6; 162 4; 163 4; 164 1; 165 2; 
 166 0; 167 0; 169 0; 170 0; 171 0; 
 172 18; 173 4; 174 177; 175 27; 176 19; 
 177 3; 178 1; 179 0; 180 0; 181 0; 
 182 0; 183 0; 184 1; 185 0; 186 4; 
 187 1; 188 22; 189 5; 190 3; 191 2; 
 192 1; 193 1; 194 0; 198 0; 200 2; 
 201 1; 202 29; 203 7; 204 4; 205 1; 
 206 1; 207 0; 209 0; 212 0; 213 0; 
 214 1; 215 0; 216 2; 217 1; 218 59; 
 219 42; 220 12; 221 4; 222 1; 223 0; 
 224 0; 226 0; 227 0; 228 3; 229 1; 
 230 2; 231 0; 232 5; 233 1; 234 2; 
 235 0; 236 0; 237 0; 238 0; 244 1; 
 245 0; 246 7; 247 2; 248 18; 249 5; 
 253 0; 260 0; 261 1; 262 1; 263 2; 
 264 73; 265 17; 266 10; 267 2; 268 0; 
 269 0; 276 4; 277 1; 278 14; 279 3; 
 280 2; 281 0; 282 0; 284 0; 291 0; 
 292 0; 293 0; 298 0; 308 1; 309 0; 
 310 0; 313 0; 336 0; 337 0; 338 0; 
 339 0; 366 1; 380 0; 381 4; 382 1; 
 383 1; 384 0; 387 0; 

Name: M001131_A177014-101-xxx_NA_587293,25_TRUE_MDN35_FAME_Ethanolaminephosphate (4TMS)
Synon: MST N: Ethanolaminephosphate (4TMS)
Synon: RI: 587293,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A177014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001131_NA_correct
Synon: METB N: 2-amino-ethanol dihydrogen phosphate
Synon: METB N: 2-amino-ethanol phosphate
Synon: METB N: 2-aminoethyl dihydrogen phosphate
Synon: METB N: colamine phosphate
Synon: METB N: colamine phosphoric acid
Synon: METB N: colaminphosphoric acid
Synon: METB N: EAP
Synon: METB N: ethanolamine acid phosphate
Synon: METB N: ethanolamine O-phosphate
Synon: METB N: Ethanolamine phosphate
Synon: METB N: Ethanolaminephosphate
Synon: METB N: mono(2-aminoethyl) phosphate
Synon: METB N: monoaminoethyl phosphate
Synon: METB N: OPE
Synon: METB N: O-phosphocolamine
Synon: METB N: O-phosphoethanolamine
Synon: METB N: O-Phosphorylethanolamine
Synon: METB N: PE
Synon: METB N: PEA
Synon: METB N: PETN
Synon: METB N: Phosphoethanolamine
Synon: METB N: phosphonoethanolamine
Synon: METB N: phosphoric acid 2-aminoethyl phenyl ester
Synon: METB KEGG: C00346
Synon: METB InChI: InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
Synon: METB InChIKey: SUHOOTKUPISOBE-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/437a61d9-c712-433b-ba35-146772ecb484.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H40NO4PSi4
MW: 429,788
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1078
Num Peaks: 264
 70 73; 71 61; 72 162; 76 35; 77 88; 
 78 18; 79 42; 80 4; 81 4; 82 7; 
 83 10; 84 32; 85 28; 86 321; 87 67; 
 88 20; 89 28; 90 8; 91 17; 92 5; 
 93 7; 94 5; 95 4; 96 5; 97 5; 
 98 18; 99 15; 100 1000; 101 114; 102 63; 
 103 66; 104 20; 105 36; 106 8; 107 23; 
 108 2; 109 9; 110 1; 111 3; 112 4; 
 113 23; 114 588; 115 324; 116 96; 117 63; 
 118 13; 119 62; 120 10; 121 45; 122 4; 
 123 18; 124 5; 125 3; 126 3; 127 8; 
 128 4; 129 14; 130 187; 131 99; 132 25; 
 133 398; 134 54; 135 164; 136 23; 137 65; 
 138 8; 139 9; 140 3; 141 2; 142 4; 
 143 3; 144 6; 145 9; 146 17; 150 6; 
 151 50; 152 6; 153 9; 154 1; 155 3; 
 156 4; 157 3; 158 9; 159 3; 160 2; 
 161 4; 162 4; 163 19; 164 5; 165 26; 
 166 6; 167 21; 168 4; 169 3; 170 4; 
 171 4; 172 817; 173 151; 174 881; 175 161; 
 176 75; 177 26; 178 8; 179 24; 180 8; 
 181 72; 182 10; 183 23; 184 5; 185 2; 
 186 11; 187 80; 188 596; 189 150; 190 61; 
 191 90; 192 21; 193 124; 194 25; 195 80; 
 196 14; 197 19; 198 3; 199 1; 200 2; 
 201 2; 203 3; 204 3; 205 22; 206 6; 
 207 121; 208 27; 209 23; 210 16; 211 319; 
 212 47; 213 27; 214 3; 215 0; 217 1; 
 218 2; 219 1; 221 10; 222 4; 223 2; 
 224 5; 225 81; 226 16; 227 69; 228 11; 
 229 7; 230 2; 232 3; 235 0; 236 7; 
 237 1; 238 3; 239 2; 240 7; 241 64; 
 242 16; 243 51; 244 9; 245 4; 246 1; 
 247 1; 249 2; 250 1; 251 3; 252 3; 
 253 6; 254 3; 255 8; 256 29; 257 7; 
 258 6; 260 1; 261 1; 265 2; 267 7; 
 268 6; 269 15; 270 6; 271 4; 274 2; 
 275 0; 277 0; 278 0; 279 0; 281 5; 
 282 2; 283 59; 284 17; 285 21; 286 4; 
 287 4; 292 1; 294 0; 295 1; 297 1; 
 298 36; 299 997; 300 262; 301 145; 302 27; 
 303 7; 306 1; 308 2; 309 1; 310 16; 
 311 4; 312 3; 313 14; 314 83; 315 194; 
 316 61; 317 30; 318 6; 319 1; 320 1; 
 322 2; 324 2; 325 0; 326 33; 327 12; 
 328 161; 329 45; 330 24; 331 4; 335 2; 
 337 1; 341 11; 342 5; 343 3; 352 0; 
 355 1; 356 2; 357 1; 358 1; 368 0; 
 371 2; 372 1; 373 4; 374 3; 375 0; 
 384 0; 386 2; 387 13; 388 4; 389 4; 
 390 0; 398 1; 399 1; 413 2; 414 66; 
 415 30; 416 13; 417 6; 423 1; 429 1; 
 443 0; 483 0; 521 0; 524 0; 

Name: M000840_A177015-101-xxx_NA_599341,19_PRED_MDN35_FAME_Propanoic acid, 2-amino-3-phosphono- (4TMS)
Synon: MST N: Propanoic acid, 2-amino-3-phosphono- (4TMS)
Synon: RI: 599341,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A177015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000840_DL-_correct
Synon: METB N: 2-Amino-3-phosphono-propionic acid
Synon: METB N: 3-Phosphono-DL-alanine
Synon: METB N: AP-3
Synon: METB N: DL-2-Amino-3-Phosphonopropionic acid
Synon: METB N: Phosphonoalanine
Synon: METB N: Propanoic acid, 2-amino-3-phosphono-
Synon: METB N: Propanoic acid, 2-amino-3-phosphono-, DL-
Synon: METB CAS: 20263-06-3
Synon: METB KEGG: C05672
Synon: METB InChI: InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
Synon: METB InChIKey: LBTABPSJONFLPO-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Phosphonate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6388d177-f322-4479-8ab1-53b1f67f308a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H40NO5PSi4
MW: 457,798
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1079
Num Peaks: 346
 70 5; 71 7; 72 53; 76 4; 85 7; 
 86 14; 87 8; 88 2; 89 3; 90 1; 
 97 2; 98 26; 99 9; 100 249; 101 37; 
 102 19; 103 4; 104 6; 105 12; 106 5; 
 107 8; 109 1; 110 0; 111 0; 112 5; 
 113 43; 114 25; 115 122; 116 22; 117 39; 
 118 9; 119 30; 120 6; 121 33; 122 5; 
 123 6; 124 1; 125 1; 126 2; 128 17; 
 129 9; 130 17; 131 84; 132 69; 133 230; 
 134 45; 135 186; 136 37; 137 30; 138 4; 
 139 2; 141 1; 142 5; 143 5; 144 23; 
 145 10; 146 9; 150 18; 151 62; 152 10; 
 153 24; 154 2; 155 2; 156 5; 157 4; 
 158 23; 159 8; 160 5; 161 6; 162 29; 
 163 9; 164 5; 165 13; 166 2; 167 7; 
 168 2; 169 1; 170 5; 171 2; 172 22; 
 173 7; 174 11; 175 6; 176 5; 177 16; 
 178 15; 179 15; 180 8; 181 44; 182 13; 
 183 10; 184 2; 185 2; 186 3; 187 4; 
 188 29; 189 18; 190 9; 191 31; 192 18; 
 193 41; 194 16; 195 133; 196 33; 197 20; 
 198 4; 199 3; 200 4; 201 3; 202 20; 
 203 6; 204 4; 205 7; 206 10; 207 112; 
 208 31; 209 106; 210 56; 211 122; 212 25; 
 213 14; 214 4; 215 2; 216 17; 217 5; 
 218 14; 219 4; 220 4; 221 10; 222 6; 
 223 8; 224 18; 225 285; 226 67; 227 40; 
 228 6; 229 1; 230 1; 232 4; 233 2; 
 234 6; 235 10; 236 161; 237 44; 238 24; 
 239 16; 240 43; 241 13; 242 7; 243 2; 
 244 1; 245 1; 246 1; 247 1; 248 2; 
 249 3; 250 27; 251 9; 252 37; 253 12; 
 254 5; 255 3; 256 1; 257 0; 258 0; 
 259 0; 262 1; 264 4; 265 1; 266 2; 
 267 2; 268 15; 269 9; 270 4; 271 1; 
 273 1; 274 1; 277 0; 278 1; 279 2; 
 280 1; 281 2; 282 6; 283 38; 284 15; 
 285 13; 286 4; 287 2; 288 1; 289 1; 
 290 0; 291 1; 292 0; 293 1; 294 2; 
 295 2; 296 3; 297 15; 298 105; 299 65; 
 300 26; 301 11; 302 3; 303 1; 304 0; 
 305 0; 306 0; 307 0; 308 9; 309 9; 
 310 13; 311 8; 312 11; 313 11; 314 9; 
 315 3; 316 2; 317 1; 318 0; 319 0; 
 322 2; 323 3; 324 55; 325 33; 326 23; 
 327 8; 328 2; 329 1; 330 1; 332 0; 
 334 1; 335 1; 336 2; 337 0; 338 5; 
 339 17; 340 1000; 341 359; 342 207; 343 51; 
 344 14; 345 2; 346 2; 347 0; 348 0; 
 349 1; 350 1; 351 0; 352 24; 353 12; 
 354 16; 355 4; 356 4; 357 0; 358 0; 
 361 0; 366 1; 367 1; 368 1; 369 1; 
 370 2; 372 0; 376 0; 377 0; 378 0; 
 379 1; 381 0; 382 0; 384 0; 385 0; 
 387 1; 389 0; 390 0; 391 0; 393 0; 
 394 0; 396 1; 397 0; 398 2; 399 3; 
 400 2; 402 0; 405 0; 408 0; 409 0; 
 410 0; 411 1; 412 2; 413 3; 414 39; 
 415 30; 416 15; 417 6; 418 1; 419 1; 
 423 1; 424 39; 425 34; 426 16; 427 8; 
 428 4; 429 2; 430 1; 431 1; 432 0; 
 433 1; 434 1; 435 2; 436 1; 437 1; 
 438 1; 439 1; 440 0; 441 13; 442 283; 
 443 132; 444 77; 445 24; 446 8; 447 1; 
 448 0; 450 0; 451 0; 452 0; 456 1; 
 457 7; 458 3; 459 2; 460 0; 464 0; 
 467 0; 468 1; 473 0; 485 0; 488 0; 
 502 0; 505 0; 517 0; 523 0; 557 0; 
 580 0; 582 0; 584 0; 586 0; 591 0; 
 597 0; 

Name: M000986_A177016-101-xxx_NA_591768,75_TRUE_MDN35_FAME_Farnesol (1TMS) BP1
Synon: MST N: Farnesol (1TMS) BP1
Synon: RI: 591768,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A177016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000986_NA_correct
Synon: METB N: (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol
Synon: METB N: (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Synon: METB N: (2E,6E)-farnesol
Synon: METB N: (2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Synon: METB N: (2-trans,6-trans)-farnesol
Synon: METB N: (E)-farnesol
Synon: METB N: (E,E)-farnesol
Synon: METB N: 2-trans,6-trans-Farnesol
Synon: METB N: all-trans-farnesol
Synon: METB N: Farnesol
Synon: METB N: trans,trans-alpha-farnesol
Synon: METB N: trans,trans-farnesol
Synon: METB N: trans-farnesol
Synon: METB KEGG: C01126
Synon: METB InChI: InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
Synon: METB InChIKey: CRDAMVZIKSXKFV-YFVJMOTDSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/be7fa496-0254-46d2-aa84-90fbb5374190.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H34OSi
MW: 294,548
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1080
Num Peaks: 152
 70 80; 71 19; 72 24; 76 93; 77 183; 
 78 32; 79 223; 80 160; 81 1000; 82 100; 
 83 38; 84 6; 85 17; 86 4; 87 10; 
 88 5; 89 21; 90 4; 91 181; 92 83; 
 93 599; 94 116; 95 284; 96 33; 97 18; 
 98 3; 99 19; 100 3; 101 30; 102 5; 
 103 180; 104 21; 105 138; 106 40; 107 321; 
 108 64; 109 167; 110 23; 111 16; 112 3; 
 113 23; 114 4; 115 41; 116 9; 117 20; 
 118 5; 119 124; 120 42; 121 148; 122 79; 
 123 55; 124 9; 125 11; 126 3; 127 74; 
 128 14; 129 20; 130 5; 131 11; 132 3; 
 133 79; 134 40; 135 189; 136 59; 137 25; 
 138 3; 139 2; 140 1; 141 47; 142 13; 
 143 193; 144 53; 145 15; 146 3; 150 5; 
 151 2; 152 1; 153 2; 154 1; 155 22; 
 156 84; 157 56; 158 10; 159 4; 160 2; 
 161 82; 162 18; 163 6; 164 1; 165 4; 
 166 1; 167 4; 168 2; 169 48; 170 11; 
 171 4; 172 1; 173 0; 174 0; 175 11; 
 176 5; 177 2; 178 2; 179 2; 180 1; 
 181 36; 182 8; 183 25; 184 7; 185 2; 
 186 0; 187 0; 189 40; 190 7; 191 23; 
 192 3; 193 1; 194 0; 195 5; 196 2; 
 197 3; 198 1; 199 4; 200 0; 201 1; 
 202 0; 203 7; 204 16; 205 4; 206 0; 
 208 0; 209 13; 210 8; 211 7; 212 2; 
 213 0; 214 6; 215 1; 216 0; 223 4; 
 224 1; 225 1; 237 0; 238 1; 239 0; 
 251 1; 252 1; 261 0; 279 2; 280 0; 
 294 2; 295 0; 

Name: M000988_A177017-101-xxx_NA_592118,94_TRUE_MDN35_FAME_Benzoic acid, 2,5-dihydroxy- (3TMS)
Synon: MST N: Benzoic acid, 2,5-dihydroxy- (3TMS)
Synon: RI: 592118,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A177017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000988_NA_correct
Synon: METB N: 2,5-dihydroxy benzoic acid
Synon: METB N: 2,5-Dihydroxybenzoate
Synon: METB N: 2,5-dihydroxybenzoic acid
Synon: METB N: 2,5-Dihydroxybenzoic acid
Synon: METB N: 5-hydroxysalicylic acid
Synon: METB N: Benzoic acid, 2,5-dihydroxy-
Synon: METB N: DHB
Synon: METB N: Gentisate
Synon: METB N: Gentisic acid
Synon: METB N: Hydroquinonecarboxylic acid
Synon: METB CAS: 490-79-9
Synon: METB KEGG: C00628
Synon: METB InChI: InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
Synon: METB InChIKey: WXTMDXOMEHJXQO-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/295f35fd-e10d-494f-b247-c5481dc38e0e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H30O4Si3
MW: 370,664
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1081
Num Peaks: 320
 70 26; 71 31; 72 68; 76 45; 77 140; 
 78 43; 79 72; 80 7; 81 22; 82 16; 
 83 143; 84 23; 85 40; 86 6; 87 25; 
 88 7; 89 62; 90 21; 91 138; 92 20; 
 93 71; 94 10; 95 54; 96 13; 97 31; 
 98 7; 99 21; 100 3; 101 12; 102 13; 
 103 119; 104 76; 105 243; 106 32; 107 63; 
 108 12; 109 58; 110 12; 111 25; 112 6; 
 113 11; 114 2; 115 84; 116 16; 117 70; 
 118 17; 119 122; 120 21; 121 68; 122 15; 
 123 22; 124 6; 125 6; 126 13; 127 15; 
 128 13; 129 34; 130 6; 131 116; 132 22; 
 133 369; 134 62; 135 181; 136 25; 137 69; 
 138 10; 139 7; 140 2; 141 28; 142 6; 
 143 44; 144 8; 145 32; 146 8; 150 73; 
 151 63; 152 13; 153 16; 154 3; 155 10; 
 156 2; 157 18; 158 4; 159 13; 160 3; 
 161 44; 162 12; 163 115; 164 28; 165 49; 
 166 11; 167 33; 168 6; 169 10; 170 4; 
 171 3; 172 1; 173 4; 174 2; 175 10; 
 176 4; 177 42; 178 14; 179 73; 180 22; 
 181 31; 182 7; 183 7; 184 2; 185 4; 
 186 1; 187 5; 188 2; 189 15; 190 5; 
 191 63; 192 20; 193 87; 194 21; 195 69; 
 196 24; 197 12; 198 3; 199 2; 200 1; 
 201 2; 202 1; 203 8; 204 3; 205 13; 
 206 8; 207 80; 208 35; 209 74; 210 16; 
 211 14; 212 4; 213 2; 214 1; 215 2; 
 216 1; 217 4; 218 2; 219 10; 220 4; 
 221 35; 222 13; 223 333; 224 81; 225 78; 
 226 16; 227 6; 228 2; 229 1; 230 1; 
 231 2; 232 1; 233 8; 234 4; 235 11; 
 236 6; 237 70; 238 20; 239 30; 240 9; 
 241 5; 242 2; 243 2; 244 1; 245 2; 
 246 1; 247 12; 248 5; 249 41; 250 12; 
 251 37; 252 14; 253 17; 254 7; 255 4; 
 256 2; 257 1; 258 1; 259 1; 260 1; 
 261 4; 262 2; 263 32; 264 11; 265 64; 
 266 20; 267 229; 268 58; 269 26; 270 5; 
 271 2; 272 1; 273 1; 274 1; 275 1; 
 276 1; 277 2; 278 1; 279 12; 280 8; 
 281 112; 282 65; 283 29; 284 9; 285 3; 
 286 1; 287 1; 288 1; 289 1; 290 1; 
 291 2; 292 1; 293 2; 294 1; 295 4; 
 296 3; 297 128; 298 47; 299 35; 300 11; 
 301 4; 302 2; 303 2; 304 1; 305 3; 
 306 2; 307 4; 308 2; 309 4; 310 2; 
 311 3; 312 2; 313 13; 314 7; 315 6; 
 316 3; 317 2; 318 2; 319 2; 320 2; 
 321 16; 322 12; 323 7; 324 4; 325 3; 
 326 2; 327 1; 328 1; 329 1; 330 1; 
 331 1; 332 1; 333 1; 334 1; 335 1; 
 336 2; 337 24; 338 27; 339 13; 340 5; 
 341 2; 342 1; 343 1; 344 1; 345 2; 
 346 2; 347 2; 348 2; 349 2; 350 2; 
 351 2; 352 2; 353 9; 354 66; 355 1000; 
 356 386; 357 194; 358 48; 359 12; 360 2; 
 361 1; 362 1; 363 1; 364 1; 365 1; 
 366 0; 367 0; 368 0; 369 1; 370 27; 
 371 10; 372 5; 373 1; 374 0; 375 0; 
 376 0; 377 0; 378 0; 379 0; 380 0; 
 381 0; 394 0; 395 0; 396 0; 397 0; 
 398 0; 411 0; 412 0; 413 0; 414 0; 
 415 0; 430 0; 432 0; 555 0; 582 0; 

Name: M000989_A177018-101-xxx_NA_620652,44_TRUE_MDN35_FAME_Homovanillic acid (2TMS)
Synon: MST N: Homovanillic acid (2TMS)
Synon: RI: 620652,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A177018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000989_NA_correct
Synon: METB N: (4-hydroxy-3-methoxyphenyl)acetic acid
Synon: METB N: 1-Pentyl isocyanide
Synon: METB N: 2-(4-hydroxy-3-methoxyphenyl)acetic acid
Synon: METB N: 3-Methoxy-4-hydroxyphenylacetic acid
Synon: METB N: 4-Hydroxy-3-methoxybenzeneacetic acid
Synon: METB N: 4-Hydroxy-3-methoxyphenylacetic acid
Synon: METB N: 4-Hydroxy-3-methoxyphenylacetic acid|HVA
Synon: METB N: Homovanillate
Synon: METB N: homovanillic acid
Synon: METB N: Homovanillic acid
Synon: METB N: HVA
Synon: METB N: Vanillacetic acid
Synon: METB CAS: 306-08-1
Synon: METB KEGG: C05582
Synon: METB InChI: InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
Synon: METB InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/13f8edcc-4a20-4af4-870d-ec4642e669e6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H26O4Si2
MW: 326,536
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1082
Num Peaks: 266
 70 20; 71 22; 72 65; 76 100; 77 186; 
 78 68; 79 33; 80 5; 81 10; 82 26; 
 83 27; 84 8; 85 20; 86 4; 87 12; 
 88 13; 89 149; 90 50; 91 109; 92 26; 
 93 23; 94 7; 95 27; 96 6; 97 14; 
 98 3; 99 25; 100 3; 101 10; 102 13; 
 103 59; 104 126; 105 105; 106 24; 107 36; 
 108 6; 109 11; 110 2; 111 6; 112 1; 
 113 2; 114 1; 115 24; 116 8; 117 57; 
 118 22; 119 52; 120 21; 121 37; 122 8; 
 123 13; 124 2; 125 3; 126 1; 127 1; 
 128 1; 129 3; 130 2; 131 24; 132 7; 
 133 72; 134 19; 135 159; 136 27; 137 21; 
 138 3; 139 2; 140 3; 141 26; 142 2; 
 143 3; 144 2; 145 12; 146 7; 150 62; 
 151 35; 152 6; 153 6; 154 1; 155 1; 
 156 1; 157 1; 158 1; 159 6; 160 5; 
 161 61; 162 129; 163 205; 164 76; 165 37; 
 166 10; 167 5; 168 2; 169 1; 170 1; 
 171 1; 172 1; 173 1; 174 2; 175 10; 
 176 20; 177 73; 178 148; 179 1000; 180 169; 
 181 54; 182 6; 183 1; 184 0; 185 0; 
 186 0; 187 1; 188 1; 189 2; 190 2; 
 191 13; 192 35; 193 84; 194 27; 195 12; 
 196 3; 197 1; 198 0; 199 0; 200 0; 
 201 1; 202 0; 203 1; 204 1; 205 5; 
 206 217; 207 93; 208 30; 209 938; 210 171; 
 211 53; 212 7; 213 1; 214 1; 215 1; 
 216 0; 217 1; 218 1; 219 7; 220 5; 
 221 24; 222 6; 223 13; 224 6; 225 6; 
 226 2; 227 1; 228 1; 229 0; 230 0; 
 231 0; 232 0; 233 2; 234 1; 235 4; 
 236 15; 237 123; 238 37; 239 16; 240 4; 
 241 1; 242 1; 243 1; 244 1; 245 1; 
 246 1; 247 1; 248 1; 249 1; 250 3; 
 251 9; 252 79; 253 31; 254 13; 255 9; 
 256 2; 257 1; 258 0; 259 0; 260 0; 
 261 0; 262 0; 263 0; 264 0; 265 2; 
 266 3; 267 325; 268 95; 269 38; 270 8; 
 271 2; 272 1; 273 1; 274 1; 275 1; 
 276 1; 277 1; 278 1; 279 1; 280 2; 
 281 3; 282 26; 283 13; 284 6; 285 2; 
 286 1; 287 0; 288 0; 289 0; 290 0; 
 291 0; 293 0; 294 0; 295 2; 296 143; 
 297 68; 298 24; 299 6; 300 2; 301 1; 
 302 2; 303 2; 304 2; 305 2; 306 2; 
 307 2; 308 1; 309 1; 310 3; 311 253; 
 312 82; 313 32; 314 7; 315 2; 316 1; 
 317 1; 318 2; 319 2; 320 2; 321 2; 
 322 2; 323 1; 324 0; 325 6; 326 413; 
 327 117; 328 48; 329 9; 330 2; 331 0; 
 332 0; 333 0; 334 0; 335 0; 336 0; 
 348 0; 349 0; 350 0; 351 0; 366 0; 
 367 0; 

Name: M000990_A177019-101-xxx_NA_612505,94_TRUE_MDN35_FAME_Imidazole, 5-amino-4-carboxamide (3TMS)
Synon: MST N: Imidazole, 5-amino-4-carboxamide (3TMS)
Synon: RI: 612505,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A177019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177019-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000990_NA_correct
Synon: METB N: 4-amino-5-carbamoylimidazole
Synon: METB N: 4-amino-5-imidazolecarboxamide
Synon: METB N: 5(4)-amino-4(5)-imidazolecarboxamide
Synon: METB N: 5-amino-1H-imidazole-4-carboxamide
Synon: METB N: 5-amino-4-imidazolecarboxyamide
Synon: METB N: 5-aminoimidazole-4-carboxamide
Synon: METB N: Imidazole, 5-amino-4-carboxamide
Synon: METB KEGG: C04051
Synon: METB InChI: InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)
Synon: METB InChIKey: DVNYTAVYBRSTGK-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/921abd73-63fc-4eb1-bc87-ff32978bad7c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H30N4OSi3
MW: 342,660
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1083
Num Peaks: 266
 70 210; 71 82; 72 271; 76 79; 77 76; 
 78 8; 79 19; 80 5; 81 10; 82 13; 
 83 25; 84 370; 85 166; 86 128; 87 44; 
 88 15; 89 11; 90 4; 91 4; 92 4; 
 93 7; 94 5; 95 17; 96 13; 97 20; 
 98 58; 99 131; 100 584; 101 106; 102 88; 
 103 34; 104 9; 105 13; 106 4; 107 4; 
 109 6; 110 17; 111 99; 112 41; 113 53; 
 114 25; 115 53; 116 47; 117 81; 118 23; 
 119 10; 120 3; 121 2; 122 5; 123 10; 
 124 13; 125 23; 126 21; 127 39; 128 40; 
 129 19; 130 101; 131 171; 132 113; 133 97; 
 134 17; 135 11; 136 6; 137 12; 138 40; 
 139 21; 140 22; 141 28; 142 40; 143 34; 
 144 35; 145 9; 146 17; 150 9; 151 8; 
 152 39; 153 64; 154 108; 155 39; 156 28; 
 157 52; 158 133; 159 30; 160 13; 161 3; 
 162 1; 163 4; 164 18; 165 116; 166 22; 
 167 17; 168 16; 169 60; 170 22; 171 36; 
 172 49; 173 66; 174 15; 175 5; 176 2; 
 177 3; 178 3; 179 29; 180 22; 182 13; 
 183 28; 184 14; 185 17; 186 5; 187 6; 
 188 7; 189 3; 190 1; 191 1; 192 1; 
 193 1; 194 3; 195 6; 196 59; 197 19; 
 198 19; 199 13; 200 4; 201 2; 202 1; 
 203 1; 204 3; 205 2; 206 1; 207 2; 
 208 4; 209 13; 210 29; 211 11; 212 52; 
 213 13; 214 8; 215 4; 216 4; 217 1; 
 218 1; 220 2; 221 16; 222 9; 223 29; 
 224 12; 225 22; 226 16; 227 10; 228 17; 
 229 6; 230 2; 231 1; 235 3; 236 9; 
 237 892; 238 211; 239 388; 240 80; 241 28; 
 242 5; 243 5; 244 3; 245 4; 246 5; 
 247 2; 248 2; 249 2; 251 15; 252 227; 
 253 183; 254 71; 255 40; 256 9; 257 3; 
 258 1; 259 2; 261 1; 268 0; 269 4; 
 270 21; 271 7; 272 4; 273 2; 274 1; 
 275 1; 276 0; 281 1; 283 4; 284 2; 
 285 2; 286 2; 287 1; 288 1; 289 1; 
 290 1; 291 0; 292 1; 293 1; 295 1; 
 296 1; 297 1; 298 2; 299 4; 300 3; 
 301 2; 302 1; 303 0; 305 0; 306 1; 
 308 0; 309 2; 310 5; 311 121; 312 61; 
 313 24; 314 7; 315 1; 316 2; 317 2; 
 318 3; 319 1; 320 2; 321 2; 322 3; 
 323 3; 324 2; 326 38; 327 1000; 328 343; 
 329 162; 330 37; 331 9; 332 3; 333 2; 
 334 2; 335 2; 336 2; 337 1; 338 2; 
 341 6; 342 101; 343 32; 344 15; 345 3; 
 346 2; 347 1; 348 1; 350 1; 351 2; 
 353 0; 364 1; 368 0; 369 1; 372 0; 
 382 1; 383 1; 384 0; 385 1; 388 1; 
 404 1; 421 1; 458 0; 502 1; 518 1; 
 525 0; 

Name: M000000_A177023-101-xxx_NA_597455,62_PRED_MDN35_FAME_NA_220_202_189_187_145_132_121_119_93_79
Synon: MST N: NA_220_202_189_187_145_132_121_119_93_79
Synon: RI: 597455,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A177023-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177023-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ad13a9f5-a0e1-49ca-8b11-d5fa2eb7b18b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1084
Num Peaks: 187
 70 82; 71 278; 72 29; 76 6; 77 577; 
 78 129; 79 936; 80 154; 81 500; 82 94; 
 83 154; 84 113; 85 117; 86 12; 87 2; 
 88 1; 89 24; 90 8; 91 825; 92 350; 
 93 985; 94 306; 95 290; 96 48; 97 86; 
 98 23; 99 37; 100 3; 102 11; 103 59; 
 105 700; 106 142; 107 151; 108 89; 109 97; 
 110 28; 111 23; 113 8; 115 111; 116 45; 
 117 182; 118 108; 119 1000; 120 281; 121 992; 
 122 103; 123 35; 124 16; 125 15; 126 6; 
 127 35; 128 71; 129 74; 130 41; 131 472; 
 132 659; 133 254; 134 275; 135 30; 136 26; 
 137 38; 139 7; 140 3; 141 26; 142 19; 
 143 39; 144 26; 145 456; 146 131; 151 2; 
 152 9; 153 12; 154 10; 155 7; 156 3; 
 157 7; 158 17; 159 223; 160 110; 161 37; 
 162 1; 168 1; 169 13; 170 0; 171 2; 
 173 108; 174 42; 175 7; 176 7; 177 121; 
 178 24; 179 6; 180 3; 184 0; 187 245; 
 188 57; 189 420; 190 73; 192 21; 193 13; 
 195 62; 196 6; 197 15; 201 4; 202 172; 
 203 34; 204 2; 205 17; 206 0; 208 1; 
 209 1; 210 5; 212 11; 216 6; 217 1; 
 219 3; 220 41; 225 0; 228 0; 232 0; 
 238 0; 243 0; 251 0; 254 0; 257 1; 
 258 1; 260 0; 266 1; 269 0; 274 0; 
 276 1; 280 0; 283 0; 284 1; 290 0; 
 295 0; 312 0; 314 1; 329 1; 333 0; 
 337 1; 343 0; 356 0; 357 0; 373 0; 
 380 1; 387 1; 393 0; 402 1; 417 1; 
 421 0; 425 1; 429 0; 432 0; 435 0; 
 437 0; 438 0; 439 1; 454 1; 459 0; 
 461 0; 463 0; 470 1; 480 2; 488 0; 
 493 0; 494 0; 497 0; 510 0; 511 1; 
 512 0; 515 0; 519 0; 520 1; 529 1; 
 543 1; 553 0; 558 0; 563 0; 564 1; 
 571 1; 579 1; 581 1; 584 1; 586 0; 
 590 0; 597 1; 

Name: M000000_A177025-101-xxx_NA_596575,25_PRED_MDN35_FAME_NA177025 (classified unknown)
Synon: MST N: NA177025 (classified unknown)
Synon: RI: 596575,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A177025-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177025-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9e746a1b-cff3-44b9-9c29-d7d07cb59c45.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1085
Num Peaks: 215
 70 26; 71 30; 72 81; 76 40; 77 34; 
 78 2; 79 5; 80 1; 81 91; 82 15; 
 83 18; 84 4; 85 35; 86 7; 87 37; 
 88 16; 89 65; 90 7; 91 10; 92 1; 
 93 1; 94 1; 96 3; 97 15; 98 5; 
 99 47; 100 5; 101 162; 102 54; 103 512; 
 104 53; 105 37; 106 3; 107 2; 108 0; 
 109 48; 110 3; 111 32; 112 5; 113 29; 
 114 7; 115 58; 116 42; 117 341; 118 37; 
 119 52; 120 5; 121 4; 122 0; 123 0; 
 124 0; 125 6; 126 1; 127 16; 128 4; 
 129 1000; 130 138; 131 211; 132 31; 133 365; 
 134 52; 135 42; 136 4; 137 2; 138 0; 
 139 40; 140 5; 141 9; 142 9; 143 47; 
 144 7; 145 27; 146 4; 150 35; 151 19; 
 152 2; 153 4; 154 10; 155 473; 156 65; 
 157 112; 158 18; 159 12; 160 2; 161 6; 
 162 1; 163 13; 164 2; 165 1; 168 0; 
 169 5; 170 3; 171 40; 172 6; 173 7; 
 174 1; 175 30; 176 5; 177 28; 178 5; 
 179 3; 180 1; 181 1; 182 0; 183 34; 
 184 5; 185 4; 186 1; 187 2; 188 1; 
 189 120; 190 37; 191 81; 192 15; 193 7; 
 194 1; 197 0; 198 1; 199 7; 200 1; 
 201 3; 202 2; 203 16; 204 20; 205 151; 
 206 31; 207 17; 208 2; 209 1; 213 4; 
 214 1; 215 13; 216 3; 217 18; 218 6; 
 219 51; 220 14; 221 14; 222 3; 223 1; 
 224 0; 227 1; 228 0; 229 7; 230 6; 
 231 39; 232 11; 233 4; 234 1; 235 0; 
 236 0; 237 0; 238 0; 239 0; 243 39; 
 244 17; 245 100; 246 181; 247 82; 248 25; 
 249 6; 250 1; 251 0; 255 0; 257 2; 
 258 26; 259 7; 260 5; 261 1; 262 1; 
 263 0; 264 0; 265 0; 272 0; 273 96; 
 274 22; 275 16; 276 3; 277 1; 279 1; 
 280 0; 288 1; 289 0; 290 0; 291 1; 
 292 58; 293 19; 294 9; 295 2; 296 0; 
 305 1; 306 0; 307 5; 308 2; 309 1; 
 317 3; 318 1; 319 0; 320 0; 322 14; 
 323 4; 324 2; 325 1; 335 2; 336 0; 
 337 0; 363 4; 364 1; 365 0; 378 0; 
 401 0; 492 0; 552 0; 595 0; 600 0; 

Name: M000000_A177026-101-xxx_NA_593543,19_PRED_MDN35_FAME_Unknown#sst-cgl-062
Synon: MST N: Unknown#sst-cgl-062
Synon: RI: 593543,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A177026-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A177026-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4131467c-9a0c-48dd-b0d1-ead9b8679634.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1086
Num Peaks: 35
 81 43; 82 151; 83 59; 103 324; 104 31; 
 107 11; 108 14; 110 58; 116 671; 132 328; 
 156 1000; 157 118; 170 183; 171 492; 180 7; 
 182 60; 186 28; 187 38; 196 19; 198 30; 
 201 22; 223 7; 224 7; 226 48; 238 63; 
 240 11; 245 114; 253 15; 272 165; 273 44; 
 274 26; 298 4; 326 4; 357 29; 559 3; 

Name: M000032_A178001-101-xxx_NA_599684,19_PRED_MDN35_FAME_Glutamine, DL- (3TMS)
Synon: MST N: Glutamine, DL- (3TMS)
Synon: RI: 599684,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A178001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178001-101-xxx_
Synon: MST SEL MASS: 156|245|347|362|203
Synon: METB: M000032_L-_preferred
Synon: METB N: (2S)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (2S)-2-amino-4-carbamoylbutanoic acid
Synon: METB N: (S)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (S)-2,5-Diamino-5-oxopentanoic acid
Synon: METB N: Glutamine
Synon: METB N: GLUTAMINE
Synon: METB N: Glutaramic acid, 2-amino-
Synon: METB N: L-(+)-glutamine
Synon: METB N: L-2-aminoglutaramic acid
Synon: METB N: Levoglutamide
Synon: METB N: L-Glutamic acid 5-amide
Synon: METB N: L-glutamic acid gamma-amide
Synon: METB N: L-Glutamin
Synon: METB N: L-glutamine
Synon: METB N: L-Glutamine
Synon: METB N: L-Glutaminsaeure-5-amid
Synon: METB N: Pentanoic acid, 2,5-diamino-5-oxo-
Synon: METB N: Q
Synon: METB CAS: 56-85-9
Synon: METB KEGG: C00064
Synon: METB MAPMAN: glutamine
Synon: METB InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
Synon: METB InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7ae2d13b-ff9a-421b-b5f3-2105356ecce1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H34N2O3Si3
MW: 362,688
CAS#: NA
Comment: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1095
Num Peaks: 97
 70 19; 71 11; 72 70; 76 34; 77 26; 
 82 9; 83 43; 84 25; 85 11; 86 16; 
 87 9; 89 12; 90 6; 98 12; 99 8; 
 100 77; 101 23; 102 16; 103 31; 112 20; 
 113 14; 114 61; 115 48; 116 54; 117 28; 
 118 6; 119 7; 126 30; 128 112; 129 34; 
 130 35; 131 101; 132 32; 133 80; 134 13; 
 135 7; 139 59; 140 25; 141 8; 142 33; 
 143 8; 144 11; 145 57; 146 14; 150 6; 
 153 4; 155 378; 156 1000; 157 163; 158 54; 
 159 8; 160 4; 167 5; 172 12; 173 10; 
 174 6; 183 4; 188 22; 189 9; 190 4; 
 200 4; 203 100; 204 26; 205 12; 211 5; 
 213 4; 214 7; 215 3; 216 14; 217 23; 
 218 33; 219 13; 221 9; 227 20; 228 9; 
 229 42; 230 26; 231 8; 232 20; 233 4; 
 244 8; 245 187; 246 39; 247 18; 248 4; 
 257 15; 258 7; 272 8; 273 18; 274 7; 
 301 16; 302 5; 347 34; 348 10; 349 5; 
 362 11; 363 4; 

Name: M000000_A178002-101-xxx_NA_592870,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 592870,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A178002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178002-101-xxx_
Synon: MST SEL MASS: 128|155|186|171|101
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/688e9644-3f47-4873-b1db-2d7942d83dc4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1096
Num Peaks: 123
 72 35; 76 272; 77 377; 78 62; 79 15; 
 81 12; 87 75; 88 102; 89 504; 90 80; 
 91 120; 92 12; 93 42; 94 2; 97 10; 
 98 37; 99 55; 100 167; 101 678; 102 302; 
 103 424; 104 57; 105 32; 107 7; 110 12; 
 112 7; 113 27; 114 45; 115 47; 116 182; 
 117 132; 118 95; 119 45; 120 5; 121 10; 
 122 2; 123 7; 126 62; 127 239; 128 1000; 
 129 279; 130 162; 131 92; 133 322; 134 42; 
 135 25; 137 12; 140 30; 141 15; 142 47; 
 143 77; 144 35; 145 25; 146 329; 150 7; 
 151 5; 153 52; 154 95; 155 928; 157 25; 
 158 7; 159 97; 160 35; 161 27; 162 2; 
 163 30; 164 5; 165 15; 170 15; 171 322; 
 172 47; 173 5; 175 2; 181 2; 185 42; 
 186 678; 187 90; 189 27; 190 2; 191 32; 
 193 15; 198 2; 200 12; 201 10; 207 10; 
 214 7; 215 30; 216 7; 220 7; 221 7; 
 223 37; 224 7; 231 15; 236 5; 237 2; 
 243 7; 244 2; 247 10; 249 5; 253 25; 
 254 5; 258 47; 259 17; 267 42; 268 10; 
 269 2; 271 7; 272 2; 282 20; 283 5; 
 287 10; 288 5; 290 15; 291 7; 297 47; 
 298 12; 299 7; 312 25; 313 7; 314 2; 
 361 7; 380 25; 381 10; 

Name: M000000_A178003-101-xxx_NA_592523,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 592523,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A178003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178003-101-xxx_
Synon: MST SEL MASS: 217|257|379|199|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/69b711e9-f6b1-4958-8df7-3409da76a9a9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H46O6Si4
MW: 482,907
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1097
Num Peaks: 60
 81 16; 87 12; 89 278; 90 20; 91 18; 
 99 20; 103 380; 104 31; 105 29; 109 9; 
 111 19; 113 25; 116 24; 117 70; 119 34; 
 126 13; 129 139; 131 64; 133 312; 134 28; 
 135 21; 141 15; 143 69; 155 159; 159 111; 
 160 11; 161 25; 163 35; 169 59; 171 12; 
 177 17; 185 23; 189 34; 191 37; 193 9; 
 199 80; 200 12; 201 15; 207 10; 215 33; 
 217 1000; 218 183; 219 98; 220 15; 229 11; 
 230 38; 231 17; 233 20; 235 30; 255 13; 
 257 300; 258 64; 259 27; 273 12; 287 16; 
 289 98; 290 23; 379 106; 380 34; 381 15; 

Name: M000866_A178004-101-xxx_NA_611726,38_TRUE_MDN35_FAME_Vanillic acid (2TMS)
Synon: MST N: Vanillic acid (2TMS)
Synon: RI: 611726,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A178004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178004-101-xxx_
Synon: MST SEL MASS: 297|267|312|253|223
Synon: METB: M000866_no_correct
Synon: METB N: 4-hydroxy-3-methoxybenzoic acid
Synon: METB N: 4-Hydroxy-3-methoxybenzoic acid
Synon: METB N: Vanillate
Synon: METB N: vanillic acid
Synon: METB N: Vanillic acid
Synon: METB CAS: 121-34-6
Synon: METB KEGG: C06672
Synon: METB InChI: InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
Synon: METB InChIKey: WKOLLVMJNQIZCI-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f85d521f-300f-493d-a0bc-17b2c5020bac.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H24O4Si2
MW: 312,509
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1098
Num Peaks: 171
 70 30; 77 101; 78 56; 79 125; 82 10; 
 83 127; 84 27; 86 8; 89 303; 90 62; 
 91 146; 92 73; 93 53; 94 21; 96 13; 
 97 29; 98 124; 104 73; 105 75; 106 18; 
 107 106; 108 27; 109 63; 110 10; 112 41; 
 116 17; 119 118; 120 66; 121 139; 122 61; 
 123 36; 124 16; 126 595; 133 102; 134 88; 
 135 155; 136 34; 137 274; 138 40; 141 118; 
 146 6; 150 75; 151 54; 152 16; 154 10; 
 156 6; 158 12; 161 14; 162 7; 163 87; 
 164 47; 165 272; 166 55; 167 22; 168 7; 
 171 55; 172 21; 173 7; 178 46; 179 117; 
 180 80; 181 29; 182 11; 184 3; 188 10; 
 190 5; 193 359; 194 64; 195 62; 196 19; 
 197 7; 198 6; 199 3; 200 3; 201 1; 
 202 3; 203 17; 204 7; 207 45; 208 14; 
 209 19; 210 18; 211 16; 212 7; 213 4; 
 214 4; 216 9; 221 20; 222 15; 223 893; 
 224 187; 225 69; 226 16; 228 8; 236 5; 
 237 37; 238 16; 239 21; 240 9; 241 5; 
 242 3; 243 21; 250 4; 251 11; 252 13; 
 253 612; 254 150; 255 56; 256 12; 259 1; 
 260 5; 265 4; 266 10; 267 941; 268 266; 
 269 102; 270 15; 274 7; 275 11; 276 14; 
 277 11; 278 10; 281 24; 282 387; 283 123; 
 284 47; 286 5; 287 7; 288 7; 289 5; 
 290 5; 291 6; 292 18; 293 10; 294 6; 
 297 1000; 298 264; 299 107; 300 19; 301 5; 
 302 6; 303 5; 304 10; 307 5; 308 7; 
 311 25; 312 531; 313 141; 314 52; 315 13; 
 316 5; 318 14; 319 6; 320 1; 324 2; 
 326 8; 332 3; 333 4; 334 4; 335 3; 
 339 5; 353 2; 355 8; 369 5; 371 4; 
 392 142; 393 55; 394 31; 395 13; 415 5; 
 436 8; 

Name: M000991_A178005-101-xxx_NA_539863,25_TRUE_MDN35_FAME_Lyxonic acid (5TMS)
Synon: MST N: Lyxonic acid (5TMS)
Synon: RI: 539863,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A178005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178005-101-xxx_
Synon: MST SEL MASS: 292|333|307|217|103
Synon: METB: M000991_NA_correct
Synon: METB N: Lyxonic acid
Synon: METB KEGG: C00502
Synon: METB InChI: InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4+/m1/s1
Synon: METB InChIKey: QXKAIJAYHKCRRA-UZBSEBFBSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/22d07132-da30-4ef2-aa12-bf10b29359bc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C20H50O6Si5
MW: 527,035
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1099
Num Peaks: 87
 89 15; 101 15; 102 25; 103 713; 104 69; 
 105 31; 115 10; 117 59; 118 6; 119 15; 
 129 48; 130 31; 131 46; 133 101; 134 17; 
 135 15; 143 48; 145 17; 150 6; 157 21; 
 159 8; 163 6; 171 6; 173 10; 174 6; 
 175 15; 185 10; 186 13; 188 6; 189 191; 
 190 38; 191 61; 192 8; 193 8; 201 8; 
 204 138; 205 164; 206 40; 207 29; 208 6; 
 215 8; 217 591; 218 86; 219 67; 220 17; 
 221 57; 222 10; 223 8; 229 10; 243 6; 
 257 38; 258 8; 265 6; 277 92; 278 19; 
 279 15; 287 8; 292 1000; 293 270; 294 134; 
 295 23; 296 6; 303 10; 305 143; 306 38; 
 307 161; 308 40; 309 21; 310 6; 319 19; 
 321 6; 331 40; 332 13; 333 205; 334 55; 
 335 29; 336 6; 347 17; 379 6; 393 21; 
 394 6; 421 15; 422 8; 423 10; 511 21; 
 512 10; 513 6; 

Name: M000000_A178006-101-xxx_NA_597996,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 597996,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A178006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178006-101-xxx_
Synon: MST SEL MASS: 133|217|116|191|161
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3f369a14-f6a5-4dda-8eae-2b372465e5f2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1100
Num Peaks: 42
 89 296; 90 17; 101 148; 103 140; 105 26; 
 116 286; 117 211; 118 24; 119 17; 133 1000; 
 134 92; 135 42; 143 69; 144 38; 159 28; 
 161 88; 163 49; 170 13; 172 114; 177 12; 
 191 181; 192 23; 193 17; 199 17; 214 102; 
 215 23; 217 215; 219 86; 235 13; 249 70; 
 250 11; 257 48; 263 10; 288 17; 289 24; 
 346 22; 355 17; 360 17; 361 10; 379 26; 
 392 27; 393 11; 

Name: M000276_A178007-101-xxx_NA_616339,19_TRUE_MDN35_FAME_Orotic acid, 4,5-dihydro- (3TMS)
Synon: MST N: Orotic acid, 4,5-dihydro- (3TMS)
Synon: RI: 616339,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A178007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178007-101-xxx_
Synon: MST SEL MASS: 257|359|100|331|241
Synon: METB: M000276_L-_preferred
Synon: METB N: (4S)-2,6-dioxohexahydropyrimidine-4-carboxylic acid
Synon: METB N: (S)-4,5-dihydroorotic acid
Synon: METB N: (S)-dihydroorotic acid
Synon: METB N: 2,6-Dioxohexahydro-4-pyrimidinecarboxylic acid
Synon: METB N: 2,6-dioxohexahydropyrimidine-4-carboxylic acid
Synon: METB N: 4,5-dihydroorotic acid
Synon: METB N: 4-Pyrimidinecarboxylic acid, 2,6-dioxohexahydro-
Synon: METB N: 5,6-dihydro-orotic acid
Synon: METB N: Dihydro-L-orotic acid
Synon: METB N: dihydroorotic acid
Synon: METB N: DL-dihydroortotic acid
Synon: METB N: Hydroorotic acid
Synon: METB N: L-Dihydroorotate
Synon: METB N: L-Dihydroorotic acid
Synon: METB N: L-Hydroorotic acid
Synon: METB N: Orotic acid, 4,5-dihydro-
Synon: METB N: Orotic acid, 4,5-dihydro-, L-
Synon: METB N: Pyrimidine-4-carboxylic acid, 2,6-dioxohexahydro-, L-
Synon: METB CAS: 5988-19-2
Synon: METB KEGG: C00337
Synon: METB MAPMAN: Dihydroorotate
Synon: METB InChI: InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
Synon: METB InChIKey: UFIVEPVSAGBUSI-REOHCLBHSA-N
Synon: METB CLASS: Pyrimidine
Synon: METB: M000276_DL-_correct
Synon: METB N: (4S)-2,6-dioxohexahydropyrimidine-4-carboxylic acid
Synon: METB N: (S)-4,5-dihydroorotic acid
Synon: METB N: (S)-dihydroorotic acid
Synon: METB N: 2,6-Dioxohexahydro-4-pyrimidinecarboxylic acid
Synon: METB N: 2,6-dioxohexahydropyrimidine-4-carboxylic acid
Synon: METB N: 4,5-dihydroorotic acid
Synon: METB N: 4-Pyrimidinecarboxylic acid, 2,6-dioxohexahydro-
Synon: METB N: 5,6-dihydro-orotic acid
Synon: METB N: Dihydro-L-orotic acid
Synon: METB N: dihydroorotic acid
Synon: METB N: DL-dihydroortotic acid
Synon: METB N: Hydroorotic acid
Synon: METB N: L-Dihydroorotate
Synon: METB N: L-Dihydroorotic acid
Synon: METB N: L-Hydroorotic acid
Synon: METB N: Orotic acid, 4,5-dihydro-
Synon: METB N: Orotic acid, 4,5-dihydro-, L-
Synon: METB N: Pyrimidine-4-carboxylic acid, 2,6-dioxohexahydro-, L-
Synon: METB KEGG: C00337
Synon: METB MAPMAN: Dihydroorotate
Synon: METB InChI: InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)
Synon: METB InChIKey: UFIVEPVSAGBUSI-UHFFFAOYSA-N
Synon: METB CLASS: Pyrimidine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c15940a9-9f78-4c3e-97e1-5e79abc84139.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H30N2O4Si3
MW: 374,656
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1101
Num Peaks: 225
 70 53; 71 18; 72 142; 76 15; 77 32; 
 78 3; 79 4; 80 6; 81 1; 82 3; 
 83 4; 84 22; 85 25; 86 33; 87 13; 
 88 4; 89 5; 90 1; 91 2; 92 1; 
 93 6; 94 1; 95 9; 96 8; 97 3; 
 98 27; 99 114; 100 1000; 101 113; 102 46; 
 103 15; 104 3; 105 7; 106 2; 107 1; 
 109 1; 110 1; 111 3; 112 5; 113 17; 
 114 11; 115 25; 116 13; 117 28; 118 6; 
 119 9; 120 2; 122 1; 123 1; 125 5; 
 126 14; 127 7; 128 6; 129 26; 130 14; 
 131 78; 132 31; 133 92; 134 14; 135 9; 
 136 1; 139 3; 140 7; 141 3; 142 77; 
 143 14; 144 9; 145 3; 146 3; 150 10; 
 151 3; 152 1; 153 4; 154 13; 155 6; 
 156 7; 157 13; 158 134; 159 23; 160 12; 
 161 7; 162 2; 163 2; 164 1; 165 1; 
 167 4; 168 4; 169 18; 170 8; 171 17; 
 172 115; 173 37; 174 119; 175 20; 176 13; 
 177 2; 178 1; 179 1; 181 1; 183 6; 
 184 6; 185 30; 186 6; 187 3; 188 37; 
 189 8; 190 6; 191 2; 192 1; 195 1; 
 196 1; 197 2; 198 2; 199 6; 200 3; 
 201 2; 202 9; 203 3; 204 2; 205 2; 
 206 1; 208 2; 210 1; 212 1; 213 5; 
 214 3; 215 4; 216 5; 217 4; 219 1; 
 220 1; 221 2; 223 1; 225 4; 226 1; 
 227 4; 228 6; 229 3; 230 13; 231 5; 
 232 2; 233 1; 235 1; 237 0; 239 1; 
 240 2; 241 66; 242 20; 243 22; 244 14; 
 245 5; 246 6; 247 2; 249 1; 254 8; 
 255 20; 256 15; 257 741; 258 179; 259 84; 
 260 16; 261 3; 262 2; 263 1; 268 0; 
 269 17; 270 4; 271 13; 272 3; 273 2; 
 278 1; 280 0; 285 2; 286 1; 287 31; 
 288 7; 289 5; 290 2; 291 1; 292 1; 
 299 1; 300 0; 307 0; 308 0; 309 0; 
 313 1; 315 2; 316 3; 317 13; 318 5; 
 319 2; 320 2; 321 1; 324 0; 327 0; 
 329 12; 330 7; 331 45; 332 17; 333 8; 
 334 2; 335 1; 338 0; 339 1; 341 1; 
 348 0; 350 1; 353 0; 355 0; 357 3; 
 359 172; 360 51; 361 32; 362 5; 363 1; 
 364 1; 371 0; 373 1; 374 4; 375 1; 
 376 1; 382 0; 384 0; 401 0; 437 0; 

Name: M000000_A178008-101-xxx_NA_594209,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 594209,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A178008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178008-101-xxx_
Synon: MST SEL MASS: 392|276|302|163|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1de34384-2b71-47ef-8f46-fa764c2d6add.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1102
Num Peaks: 33
 84 115; 89 1000; 90 58; 101 115; 103 462; 
 105 58; 114 58; 117 201; 126 58; 129 173; 
 131 143; 133 432; 145 58; 154 143; 161 87; 
 163 173; 172 115; 188 58; 189 87; 191 58; 
 214 58; 217 115; 227 87; 244 58; 246 58; 
 276 145; 302 203; 303 58; 319 87; 392 685; 
 393 203; 394 115; 436 58; 

Name: M000000_A178010-101-xxx_NA_593897,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 593897,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A178010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178010-101-xxx_
Synon: MST SEL MASS: 217|393|257|303|361
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/35557b2f-690b-43c5-b539-7729bae3357a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1103
Num Peaks: 41
 79 25; 89 25; 101 25; 103 199; 104 13; 
 117 63; 129 100; 131 38; 133 88; 143 50; 
 157 25; 169 38; 173 63; 177 13; 185 25; 
 189 38; 191 25; 201 13; 203 13; 205 13; 
 213 75; 215 50; 217 1000; 218 186; 219 88; 
 220 13; 221 13; 229 25; 230 50; 231 38; 
 249 25; 257 224; 258 50; 259 25; 301 13; 
 303 75; 304 13; 361 13; 393 113; 394 38; 
 395 13; 

Name: M000000_A178011-101-xxx_NA_599895,06_PRED_MDN35_FAME_NA178011
Synon: MST N: NA178011
Synon: RI: 599895,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A178011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178011-101-xxx_
Synon: MST SEL MASS: 392|292|276|302|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2f68fae1-b1ec-4eab-a6fc-8c651ecfd1c9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1104
Num Peaks: 37
 79 734; 83 275; 84 183; 89 642; 100 183; 
 101 183; 103 1000; 115 183; 117 459; 129 275; 
 131 275; 133 550; 154 92; 155 183; 161 183; 
 163 92; 172 275; 189 275; 191 183; 204 183; 
 205 92; 214 92; 217 550; 218 92; 221 183; 
 227 183; 232 92; 276 275; 277 92; 292 459; 
 293 92; 302 367; 305 92; 307 92; 392 734; 
 393 183; 394 92; 

Name: M000323_A178012-101-xxx_NA_559825,75_TRUE_MDN35_FAME_Mannopyranoside, 1-O-methyl-, alpha- (4TMS)
Synon: MST N: Mannopyranoside, 1-O-methyl-, alpha- (4TMS)
Synon: RI: 559825,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A178012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178012-101-xxx_
Synon: MST SEL MASS: 133|204|377|231|290
Synon: METB: M000323_DL-_rare
Synon: METB N: (3S,4R,6R)-2-Hydroxymethyl-6-methoxy-tetrahydro-pyran-3,4,5-triol
Synon: METB N: 1-O-Methyl-alpha-D-mannopyranoside
Synon: METB N: 2-Hydroxymethyl-6-methoxy-tetrahydro-pyran-3,4,5-triol
Synon: METB N: alpha-Methyl D-mannoside
Synon: METB N: alpha-Methyl mannopyranoside
Synon: METB N: alpha-methyl-D-mannoside
Synon: METB N: Mannopyranoside, 1-O-methyl-
Synon: METB N: Mannopyranoside, 1-O-methyl-, alpha-D-
Synon: METB N: methyl alpha-D-mannopyranoside
Synon: METB N: methyl alpha-D-mannoside
Synon: METB N: Methyl-alpha-D-mannopyranoside
Synon: METB N: Methyl-alpha-D-mannoside
Synon: METB N: OC1C(C(O)C(OC1OC)CO)O
Synon: METB KEGG: C03619
Synon: METB MAPMAN: Methyl-alpha-mannopyranoside
Synon: METB InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3
Synon: METB InChIKey: HOVAGTYPODGVJG-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (O-Methyl)
Synon: METB: M000323_alpha-D-_preferred
Synon: METB N: (3S,4R,6R)-2-Hydroxymethyl-6-methoxy-tetrahydro-pyran-3,4,5-triol
Synon: METB N: 1-O-Methyl-alpha-D-mannopyranoside
Synon: METB N: 2-Hydroxymethyl-6-methoxy-tetrahydro-pyran-3,4,5-triol
Synon: METB N: alpha-Methyl D-mannoside
Synon: METB N: alpha-Methyl mannopyranoside
Synon: METB N: alpha-methyl-D-mannoside
Synon: METB N: Mannopyranoside, 1-O-methyl-
Synon: METB N: Mannopyranoside, 1-O-methyl-, alpha-D-
Synon: METB N: methyl alpha-D-mannopyranoside
Synon: METB N: methyl alpha-D-mannoside
Synon: METB N: Methyl-alpha-D-mannopyranoside
Synon: METB N: Methyl-alpha-D-mannoside
Synon: METB N: OC1C(C(O)C(OC1OC)CO)O
Synon: METB CAS: 617-04-9
Synon: METB KEGG: C03619
Synon: METB MAPMAN: Methyl-alpha-mannopyranoside
Synon: METB InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1
Synon: METB InChIKey: HOVAGTYPODGVJG-VEIUFWFVSA-N
Synon: METB CLASS: Sugar (O-Methyl)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/febe40a9-1009-4587-a11d-6e1b9a116866.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H46O6Si4
MW: 482,907
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1105
Num Peaks: 231
 70 9; 71 46; 72 57; 76 18; 77 12; 
 78 3; 79 6; 80 5; 81 29; 82 6; 
 83 9; 84 7; 85 27; 86 8; 87 50; 
 88 14; 89 205; 90 18; 91 14; 92 1; 
 93 1; 94 3; 95 3; 96 2; 97 6; 
 98 4; 99 23; 100 4; 101 86; 102 17; 
 103 216; 104 23; 105 23; 106 2; 107 2; 
 108 2; 109 9; 110 2; 111 15; 112 3; 
 113 23; 114 4; 115 28; 116 132; 117 296; 
 118 32; 119 32; 120 4; 121 3; 124 2; 
 125 3; 126 2; 127 11; 128 5; 129 301; 
 130 51; 131 170; 132 25; 133 761; 134 101; 
 135 47; 136 6; 137 2; 138 2; 139 3; 
 140 4; 141 7; 142 12; 143 56; 144 10; 
 145 17; 146 134; 150 10; 151 7; 152 2; 
 153 4; 154 3; 155 14; 156 5; 157 38; 
 158 8; 159 51; 160 9; 161 11; 162 3; 
 163 26; 164 5; 165 4; 166 2; 167 2; 
 168 1; 169 32; 170 7; 171 9; 172 4; 
 173 10; 174 3; 175 17; 176 3; 177 9; 
 178 2; 179 2; 181 1; 182 1; 183 5; 
 185 8; 186 2; 187 5; 188 2; 189 83; 
 190 26; 191 92; 192 16; 193 8; 194 1; 
 196 4; 197 2; 199 3; 200 2; 201 4; 
 202 2; 203 37; 204 1000; 205 294; 206 131; 
 207 31; 208 8; 209 5; 210 3; 211 7; 
 212 5; 213 5; 214 2; 215 10; 216 4; 
 217 369; 218 106; 219 59; 220 18; 221 20; 
 222 6; 223 5; 224 6; 225 4; 226 3; 
 227 5; 228 6; 229 8; 230 8; 231 62; 
 232 16; 233 16; 234 5; 235 2; 236 3; 
 238 2; 239 2; 240 1; 241 2; 242 11; 
 243 29; 244 9; 245 7; 246 3; 247 15; 
 248 5; 249 5; 250 2; 251 2; 253 1; 
 255 5; 256 2; 257 5; 259 5; 260 3; 
 261 5; 262 1; 263 2; 265 4; 266 2; 
 267 2; 271 11; 272 3; 273 4; 274 1; 
 275 1; 287 14; 288 5; 289 5; 290 22; 
 291 18; 292 8; 293 4; 294 1; 303 4; 
 304 2; 305 21; 306 10; 307 5; 308 1; 
 317 12; 318 5; 319 12; 320 3; 321 5; 
 322 2; 323 2; 331 6; 332 12; 333 7; 
 334 3; 335 9; 336 3; 337 3; 345 7; 
 346 3; 347 3; 348 2; 361 10; 362 5; 
 363 3; 364 1; 377 8; 378 4; 379 2; 
 393 1; 394 1; 407 1; 435 2; 436 1; 
 467 2; 

Name: M000476_A178013-101-xxx_NA_560991,25_TRUE_MDN35_FAME_Galactose, 2-deoxy- (1MEOX) (4TMS) BP
Synon: MST N: Galactose, 2-deoxy- (1MEOX) (4TMS) BP
Synon: RI: 560991,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A178013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178013-101-xxx_
Synon: MST SEL MASS: 276|142|307|205|174
Synon: METB: M000476_NA_preferred
Synon: METB N: 2-deoxy-D-galactose
Synon: METB N: 2-Deoxy-D-galactose
Synon: METB N: 2-Deoxy-D-Galactose
Synon: METB N: 2-deoxy-D-lyxo-hexose
Synon: METB N: 2-Deoxy-D-lyxohexose
Synon: METB N: Galactose, 2-deoxy-
Synon: METB CAS: 1949-89-9
Synon: METB KEGG: C02781
Synon: METB InChI: InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1
Synon: METB InChIKey: VRYALKFFQXWPIH-HSUXUTPPSA-N
Synon: METB CLASS: Sugar (Hexose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5474c585-a58e-41e1-8033-7adcdf982cb7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H47NO5Si4
MW: 481,923
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1106
Num Peaks: 252
 71 24; 72 65; 76 25; 77 16; 78 3; 
 79 9; 80 7; 81 20; 82 12; 83 8; 
 84 11; 85 18; 86 8; 87 28; 88 18; 
 89 276; 90 24; 91 16; 92 3; 93 4; 
 94 2; 95 3; 97 4; 98 29; 99 27; 
 100 53; 101 146; 102 33; 103 1000; 104 98; 
 106 4; 108 14; 109 4; 110 4; 111 11; 
 112 8; 113 39; 114 12; 115 32; 116 59; 
 117 309; 118 32; 119 41; 120 5; 121 4; 
 122 1; 124 2; 125 4; 126 247; 127 43; 
 128 28; 129 213; 130 32; 131 117; 132 22; 
 133 302; 134 41; 135 27; 136 4; 138 2; 
 139 3; 140 42; 141 15; 142 886; 143 148; 
 144 52; 145 27; 146 17; 150 12; 151 6; 
 152 8; 153 21; 154 107; 155 41; 156 38; 
 157 46; 158 18; 159 14; 160 11; 161 8; 
 162 4; 163 25; 164 6; 165 4; 166 4; 
 167 2; 168 8; 169 5; 170 5; 171 14; 
 172 23; 173 151; 174 569; 175 99; 176 27; 
 177 10; 178 3; 179 2; 180 16; 181 6; 
 182 7; 183 2; 184 1; 185 16; 186 37; 
 187 38; 188 14; 189 249; 190 51; 191 80; 
 192 13; 193 8; 196 2; 198 5; 199 2; 
 200 34; 201 9; 202 7; 203 25; 204 203; 
 205 324; 206 69; 207 36; 208 7; 209 2; 
 210 1; 211 1; 212 13; 213 4; 214 27; 
 215 35; 216 40; 217 843; 218 208; 219 85; 
 220 16; 221 32; 222 8; 223 4; 226 3; 
 227 7; 228 30; 229 16; 230 11; 231 9; 
 232 38; 233 12; 234 6; 235 2; 237 2; 
 238 2; 239 1; 240 3; 241 2; 242 5; 
 243 20; 244 147; 245 40; 246 20; 247 8; 
 248 12; 249 3; 250 2; 254 9; 255 6; 
 256 14; 257 5; 258 2; 259 7; 260 4; 
 261 2; 262 6; 263 2; 264 2; 265 2; 
 268 1; 269 1; 270 17; 271 6; 272 4; 
 273 2; 274 3; 275 12; 276 87; 277 91; 
 278 29; 279 12; 280 3; 281 2; 283 1; 
 285 1; 286 5; 287 3; 288 65; 289 16; 
 290 9; 291 16; 292 6; 293 4; 297 0; 
 300 2; 301 9; 302 11; 303 6; 304 4; 
 305 14; 306 22; 307 247; 308 71; 309 34; 
 310 7; 311 2; 312 1; 314 4; 315 2; 
 316 3; 317 11; 318 15; 319 144; 320 43; 
 321 20; 322 5; 323 1; 327 1; 329 1; 
 330 1; 332 1; 334 1; 344 11; 345 8; 
 346 11; 347 4; 348 7; 349 3; 350 1; 
 358 0; 359 1; 360 9; 361 3; 362 2; 
 375 1; 376 10; 377 4; 378 7; 379 3; 
 380 1; 391 12; 392 4; 393 2; 434 1; 
 450 3; 451 2; 

Name: M000475_A178014-101-xxx_NA_559520,5_TRUE_MDN35_FAME_Glucose, 2-deoxy- (1MEOX) (4TMS) MP
Synon: MST N: Glucose, 2-deoxy- (1MEOX) (4TMS) MP
Synon: RI: 559520,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A178014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178014-101-xxx_
Synon: MST SEL MASS: 276|105|307|205|174
Synon: METB: M000475_L-_rare
Synon: METB N: 2-deoxy-D-arabino-hexopyranose
Synon: METB N: 2-Deoxy-D-arabino-hexose
Synon: METB N: 2-deoxy-D-glucose
Synon: METB N: 2-Deoxy-D-mannose
Synon: METB N: Arabinohexopyranose, 2-deoxy-
Synon: METB N: D-2dGlc
Synon: METB N: D-arabino-2-Deoxyhexose
Synon: METB N: Deoxyglucose
Synon: METB N: Glucose, 2-deoxy-
Synon: METB KEGG: C17209
Synon: METB MAPMAN: 2-Deoxyglucose
Synon: METB InChI: InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m0/s1
Synon: METB InChIKey: VRYALKFFQXWPIH-HCWXCVPCSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, deoxy)
Synon: METB: M000475_DL-_correct
Synon: METB N: 2-deoxy-D-arabino-hexopyranose
Synon: METB N: 2-Deoxy-D-arabino-hexose
Synon: METB N: 2-deoxy-D-glucose
Synon: METB N: 2-Deoxy-D-mannose
Synon: METB N: Arabinohexopyranose, 2-deoxy-
Synon: METB N: D-2dGlc
Synon: METB N: D-arabino-2-Deoxyhexose
Synon: METB N: Deoxyglucose
Synon: METB N: Glucose, 2-deoxy-
Synon: METB KEGG: C17209
Synon: METB MAPMAN: 2-Deoxyglucose
Synon: METB InChI: InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2
Synon: METB InChIKey: VRYALKFFQXWPIH-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, deoxy)
Synon: METB: M000475_D-_preferred
Synon: METB N: 2-deoxy-D-arabino-hexopyranose
Synon: METB N: 2-Deoxy-D-arabino-hexose
Synon: METB N: 2-deoxy-D-glucose
Synon: METB N: 2-Deoxy-D-mannose
Synon: METB N: Arabinohexopyranose, 2-deoxy-
Synon: METB N: D-2dGlc
Synon: METB N: D-arabino-2-Deoxyhexose
Synon: METB N: Deoxyglucose
Synon: METB N: Glucose, 2-deoxy-
Synon: METB KEGG: C00586
Synon: METB MAPMAN: 2-Deoxyglucose
Synon: METB InChI: InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
Synon: METB InChIKey: VRYALKFFQXWPIH-PBXRRBTRSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, deoxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c2c5421f-e8a0-47ee-a103-e05946145387.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H47NO5Si4
MW: 481,923
CAS#: NA
Comment: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1107
Num Peaks: 192
 70 285; 71 29; 72 91; 76 29; 77 20; 
 80 27; 81 19; 82 229; 83 29; 84 14; 
 85 23; 86 19; 87 25; 88 18; 89 273; 
 90 23; 91 16; 92 5; 94 4; 95 4; 
 96 4; 97 5; 98 21; 99 29; 100 44; 
 101 174; 102 43; 103 1000; 104 98; 105 719; 
 106 67; 107 29; 108 22; 109 5; 110 10; 
 111 12; 112 24; 113 42; 114 25; 115 44; 
 116 67; 117 412; 118 46; 119 47; 120 5; 
 121 4; 122 6; 125 4; 126 10; 127 21; 
 128 36; 129 277; 130 48; 131 129; 132 25; 
 133 347; 134 48; 135 30; 136 4; 139 5; 
 140 27; 141 10; 143 43; 144 34; 145 32; 
 146 8; 150 18; 151 7; 152 9; 153 6; 
 154 10; 155 59; 156 45; 157 105; 158 51; 
 159 19; 160 7; 161 10; 163 86; 164 14; 
 165 9; 166 8; 167 5; 168 44; 169 10; 
 170 8; 171 14; 172 392; 173 210; 174 273; 
 175 62; 176 15; 177 13; 178 4; 180 16; 
 181 23; 182 18; 183 7; 184 22; 185 6; 
 186 50; 187 40; 188 24; 189 234; 190 50; 
 191 126; 192 22; 193 11; 198 20; 199 4; 
 201 5; 202 7; 203 26; 204 286; 205 611; 
 206 130; 207 65; 208 10; 209 4; 212 53; 
 213 9; 214 20; 215 21; 216 20; 217 757; 
 218 183; 219 75; 220 13; 221 37; 222 11; 
 223 6; 228 14; 229 40; 230 20; 231 17; 
 232 17; 233 6; 239 4; 240 7; 242 14; 
 243 11; 244 26; 245 35; 246 15; 247 6; 
 248 8; 254 6; 255 16; 256 11; 257 7; 
 258 3; 259 9; 260 11; 261 3; 262 4; 
 270 26; 271 10; 272 11; 273 5; 276 471; 
 277 176; 278 65; 279 18; 286 11; 288 107; 
 289 26; 290 11; 291 24; 292 7; 301 11; 
 302 16; 303 6; 305 25; 306 19; 307 194; 
 308 55; 309 26; 310 6; 317 8; 318 10; 
 319 262; 320 78; 321 36; 322 7; 344 8; 
 345 9; 346 7; 360 11; 376 9; 378 15; 
 379 8; 391 8; 

Name: M000476_A178015-101-xxx_NA_562514,44_TRUE_MDN35_FAME_Galactose, 2-deoxy- (1MEOX) (4TMS) MP
Synon: MST N: Galactose, 2-deoxy- (1MEOX) (4TMS) MP
Synon: RI: 562514,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A178015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178015-101-xxx_
Synon: MST SEL MASS: 276|105|307|205|174
Synon: METB: M000476_NA_preferred
Synon: METB N: 2-deoxy-D-galactose
Synon: METB N: 2-Deoxy-D-galactose
Synon: METB N: 2-Deoxy-D-Galactose
Synon: METB N: 2-deoxy-D-lyxo-hexose
Synon: METB N: 2-Deoxy-D-lyxohexose
Synon: METB N: Galactose, 2-deoxy-
Synon: METB CAS: 1949-89-9
Synon: METB KEGG: C02781
Synon: METB InChI: InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1
Synon: METB InChIKey: VRYALKFFQXWPIH-HSUXUTPPSA-N
Synon: METB CLASS: Sugar (Hexose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/db14d62a-ff4c-4063-99aa-df98e6799f1f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H47NO5Si4
MW: 481,923
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1108
Num Peaks: 218
 70 249; 71 24; 72 74; 76 18; 77 9; 
 80 18; 81 14; 82 149; 83 21; 85 25; 
 86 14; 87 19; 88 13; 89 224; 90 20; 
 91 12; 92 3; 94 4; 95 3; 96 3; 
 97 4; 98 13; 99 25; 100 37; 101 156; 
 102 51; 103 1000; 104 109; 105 793; 106 77; 
 107 34; 108 21; 109 5; 110 10; 111 12; 
 112 24; 113 35; 114 22; 115 38; 116 69; 
 117 329; 118 41; 119 42; 120 5; 121 3; 
 122 7; 125 5; 126 16; 127 18; 128 35; 
 129 248; 130 47; 131 121; 132 25; 133 320; 
 134 47; 135 28; 136 3; 139 5; 140 21; 
 141 8; 143 33; 144 20; 145 26; 146 9; 
 150 18; 151 8; 152 7; 153 5; 154 13; 
 155 50; 156 37; 157 89; 158 52; 159 14; 
 160 6; 161 8; 162 6; 163 87; 164 14; 
 165 9; 166 7; 167 6; 168 49; 169 9; 
 170 8; 171 12; 172 317; 173 203; 174 198; 
 175 53; 176 13; 177 10; 178 2; 179 2; 
 180 13; 181 21; 182 15; 183 5; 184 19; 
 185 5; 186 34; 187 37; 188 19; 189 228; 
 190 54; 191 117; 192 20; 193 10; 194 3; 
 196 2; 197 2; 198 18; 199 5; 201 4; 
 202 6; 203 23; 204 171; 205 361; 206 83; 
 207 45; 208 8; 209 4; 210 2; 211 6; 
 212 44; 213 10; 214 27; 215 45; 216 35; 
 217 801; 218 200; 219 89; 220 15; 221 25; 
 222 8; 223 4; 224 2; 228 15; 229 30; 
 230 16; 231 14; 232 24; 233 4; 238 2; 
 239 4; 240 6; 241 3; 242 20; 243 10; 
 244 33; 245 34; 246 14; 247 11; 248 12; 
 249 3; 250 2; 255 17; 256 14; 257 6; 
 258 4; 259 4; 260 8; 261 2; 263 2; 
 264 2; 266 1; 268 2; 270 19; 271 10; 
 272 10; 273 5; 274 6; 275 12; 276 328; 
 277 148; 278 54; 279 17; 280 4; 284 1; 
 285 1; 286 10; 287 6; 288 97; 289 24; 
 290 9; 291 21; 301 15; 302 19; 303 7; 
 305 24; 306 35; 307 289; 308 67; 309 34; 
 310 7; 311 2; 312 1; 313 1; 315 2; 
 316 5; 318 18; 319 276; 320 67; 321 32; 
 322 10; 323 3; 333 2; 343 1; 344 16; 
 345 15; 360 17; 376 11; 378 28; 380 4; 
 381 1; 391 15; 395 0; 

Name: M000475_A178016-101-xxx_NA_557943,19_TRUE_MDN35_FAME_Glucose, 2-deoxy- (1MEOX) (4TMS) BP
Synon: MST N: Glucose, 2-deoxy- (1MEOX) (4TMS) BP
Synon: RI: 557943,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A178016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178016-101-xxx_
Synon: MST SEL MASS: 276|142|307|205|174
Synon: METB: M000475_L-_rare
Synon: METB N: 2-deoxy-D-arabino-hexopyranose
Synon: METB N: 2-Deoxy-D-arabino-hexose
Synon: METB N: 2-deoxy-D-glucose
Synon: METB N: 2-Deoxy-D-mannose
Synon: METB N: Arabinohexopyranose, 2-deoxy-
Synon: METB N: D-2dGlc
Synon: METB N: D-arabino-2-Deoxyhexose
Synon: METB N: Deoxyglucose
Synon: METB N: Glucose, 2-deoxy-
Synon: METB KEGG: C17209
Synon: METB MAPMAN: 2-Deoxyglucose
Synon: METB InChI: InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m0/s1
Synon: METB InChIKey: VRYALKFFQXWPIH-HCWXCVPCSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, deoxy)
Synon: METB: M000475_DL-_correct
Synon: METB N: 2-deoxy-D-arabino-hexopyranose
Synon: METB N: 2-Deoxy-D-arabino-hexose
Synon: METB N: 2-deoxy-D-glucose
Synon: METB N: 2-Deoxy-D-mannose
Synon: METB N: Arabinohexopyranose, 2-deoxy-
Synon: METB N: D-2dGlc
Synon: METB N: D-arabino-2-Deoxyhexose
Synon: METB N: Deoxyglucose
Synon: METB N: Glucose, 2-deoxy-
Synon: METB KEGG: C17209
Synon: METB MAPMAN: 2-Deoxyglucose
Synon: METB InChI: InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2
Synon: METB InChIKey: VRYALKFFQXWPIH-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, deoxy)
Synon: METB: M000475_D-_preferred
Synon: METB N: 2-deoxy-D-arabino-hexopyranose
Synon: METB N: 2-Deoxy-D-arabino-hexose
Synon: METB N: 2-deoxy-D-glucose
Synon: METB N: 2-Deoxy-D-mannose
Synon: METB N: Arabinohexopyranose, 2-deoxy-
Synon: METB N: D-2dGlc
Synon: METB N: D-arabino-2-Deoxyhexose
Synon: METB N: Deoxyglucose
Synon: METB N: Glucose, 2-deoxy-
Synon: METB KEGG: C00586
Synon: METB MAPMAN: 2-Deoxyglucose
Synon: METB InChI: InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
Synon: METB InChIKey: VRYALKFFQXWPIH-PBXRRBTRSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, deoxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ff4222d6-ec86-4139-aa81-bc71b823414d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H47NO5Si4
MW: 481,923
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1109
Num Peaks: 200
 70 17; 71 23; 72 75; 76 22; 77 11; 
 80 8; 81 19; 82 27; 83 10; 84 8; 
 85 21; 86 5; 87 27; 88 20; 89 281; 
 90 24; 91 16; 96 4; 97 5; 98 32; 
 99 31; 100 62; 101 156; 102 35; 103 984; 
 104 99; 105 76; 106 7; 107 5; 108 14; 
 109 3; 110 4; 111 12; 112 11; 113 44; 
 114 14; 115 36; 116 68; 117 399; 118 46; 
 119 48; 120 6; 121 3; 126 278; 127 52; 
 128 38; 129 261; 130 43; 131 140; 132 26; 
 133 360; 134 52; 135 32; 136 4; 140 61; 
 141 14; 142 972; 143 170; 144 62; 145 36; 
 146 10; 150 17; 151 7; 152 10; 153 20; 
 154 186; 155 56; 156 60; 157 61; 158 27; 
 159 21; 160 11; 161 10; 162 5; 163 40; 
 164 10; 165 5; 166 5; 168 13; 169 6; 
 170 9; 171 14; 172 39; 173 205; 174 754; 
 175 134; 176 38; 177 17; 178 4; 180 19; 
 181 5; 182 8; 185 21; 186 76; 187 54; 
 188 20; 189 308; 190 66; 191 114; 192 20; 
 193 10; 198 6; 200 90; 201 20; 202 12; 
 203 32; 204 357; 205 695; 206 159; 207 79; 
 208 11; 209 3; 212 22; 213 5; 214 20; 
 215 21; 216 38; 217 1000; 218 261; 219 105; 
 220 20; 221 48; 222 12; 223 6; 226 3; 
 227 5; 228 39; 229 29; 230 14; 231 10; 
 232 42; 233 14; 234 6; 238 2; 240 5; 
 242 7; 243 28; 244 283; 245 74; 246 34; 
 247 8; 248 24; 249 6; 254 8; 255 4; 
 256 11; 257 4; 259 7; 260 5; 262 6; 
 263 2; 265 4; 270 17; 271 6; 272 4; 
 275 12; 276 165; 277 130; 278 43; 279 16; 
 280 4; 286 6; 288 131; 289 33; 290 14; 
 291 39; 292 11; 293 5; 301 12; 302 19; 
 303 7; 304 4; 305 14; 306 21; 307 294; 
 308 85; 309 43; 310 9; 311 3; 314 3; 
 317 11; 318 12; 319 228; 320 70; 321 33; 
 322 7; 344 7; 345 7; 346 7; 348 8; 
 360 9; 361 4; 376 11; 377 4; 378 11; 
 379 4; 391 14; 392 4; 393 2; 450 3; 

Name: M000992_A178017-101-xxx_NA_617884_TRUE_MDN35_FAME_Phenylalanine, N-acetyl- (2TMS)
Synon: MST N: Phenylalanine, N-acetyl- (2TMS)
Synon: RI: 617884
Synon: RI MDN35 FAME: TRUE
Synon: MST: A178017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000992_L-_correct
Synon: METB N: Acetyl-L-phenylalanine
Synon: METB N: Acetylphenylalanine
Synon: METB N: L-N-Acetylphenylalanine
Synon: METB N: N-acetyl-L-phenylalanine
Synon: METB N: N-Acetyl-L-Phenylalanine
Synon: METB N: N-Acetylphenylalanine
Synon: METB N: Phenylalanine, N-acetyl-
Synon: METB CAS: 2018-61-3
Synon: METB KEGG: C03519
Synon: METB InChI: InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
Synon: METB InChIKey: CBQJSKKFNMDLON-JTQLQIEISA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/60d8f460-f594-41e7-93b9-09b984391269.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H29NO3Si2
MW: 351,589
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1110
Num Peaks: 261
 70 40; 71 22; 72 96; 76 70; 77 227; 
 78 98; 79 17; 80 1; 81 2; 82 48; 
 83 6; 84 23; 85 19; 86 29; 87 23; 
 88 8; 89 48; 90 22; 91 531; 92 56; 
 93 11; 94 2; 95 2; 96 1; 98 11; 
 99 9; 100 323; 101 95; 102 78; 103 319; 
 104 158; 105 39; 106 3; 107 4; 108 1; 
 109 1; 110 1; 111 1; 112 4; 113 8; 
 114 58; 115 56; 116 122; 117 83; 118 53; 
 119 55; 120 58; 121 24; 122 3; 123 2; 
 124 1; 125 1; 126 3; 127 3; 128 22; 
 129 26; 130 116; 131 157; 132 57; 133 156; 
 134 26; 135 35; 136 5; 137 5; 138 1; 
 139 1; 140 2; 141 2; 142 38; 143 17; 
 144 417; 145 75; 146 44; 150 13; 151 5; 
 152 1; 153 1; 154 1; 155 1; 156 7; 
 157 3; 158 7; 159 13; 160 27; 161 56; 
 162 32; 163 25; 164 5; 165 2; 166 1; 
 167 0; 168 1; 169 1; 170 8; 171 2; 
 172 13; 173 4; 174 10; 175 13; 176 15; 
 177 11; 178 4; 179 3; 180 1; 181 1; 
 182 1; 183 1; 184 2; 185 1; 186 2; 
 187 2; 188 6; 189 9; 190 45; 191 13; 
 192 272; 193 285; 194 60; 195 15; 196 2; 
 197 1; 198 1; 199 1; 200 5; 201 2; 
 202 14; 203 7; 204 9; 205 92; 206 20; 
 207 17; 208 4; 209 2; 210 1; 211 1; 
 212 1; 213 1; 214 3; 215 2; 216 4; 
 217 5; 218 1000; 219 226; 220 125; 221 25; 
 222 8; 223 3; 224 2; 225 1; 226 1; 
 227 0; 228 0; 230 3; 231 1; 232 5; 
 233 9; 234 670; 235 138; 236 40; 237 7; 
 238 2; 239 2; 240 2; 241 1; 242 1; 
 243 1; 244 2; 245 11; 246 16; 247 5; 
 248 3; 249 2; 250 2; 251 3; 252 1; 
 253 1; 254 0; 258 0; 259 3; 260 728; 
 261 172; 262 77; 263 13; 264 8; 265 2; 
 266 36; 267 28; 268 10; 269 3; 270 1; 
 271 0; 275 0; 276 0; 277 1; 278 1; 
 279 1; 280 1; 281 1; 282 0; 283 1; 
 284 1; 285 0; 288 0; 289 0; 290 0; 
 291 0; 292 1; 293 1; 294 1; 295 1; 
 296 1; 297 0; 298 0; 303 0; 304 0; 
 305 0; 306 0; 307 1; 308 88; 309 36; 
 310 14; 311 4; 312 1; 313 0; 314 0; 
 315 0; 316 0; 317 0; 318 0; 319 0; 
 320 0; 321 0; 322 0; 323 0; 324 0; 
 325 0; 326 0; 327 0; 328 0; 329 0; 
 330 0; 331 0; 332 0; 333 0; 334 0; 
 335 1; 336 63; 337 20; 338 8; 339 1; 
 340 0; 341 0; 347 0; 350 3; 351 42; 
 352 14; 353 5; 354 1; 363 0; 424 0; 
 520 0; 

Name: M000990_A178018-101-xxx_NA_592226,19_TRUE_MDN35_FAME_Imidazole, 5-amino-4-carboxamide (4TMS)
Synon: MST N: Imidazole, 5-amino-4-carboxamide (4TMS)
Synon: RI: 592226,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A178018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000990_NA_correct
Synon: METB N: 4-amino-5-carbamoylimidazole
Synon: METB N: 4-amino-5-imidazolecarboxamide
Synon: METB N: 5(4)-amino-4(5)-imidazolecarboxamide
Synon: METB N: 5-amino-1H-imidazole-4-carboxamide
Synon: METB N: 5-amino-4-imidazolecarboxyamide
Synon: METB N: 5-aminoimidazole-4-carboxamide
Synon: METB N: Imidazole, 5-amino-4-carboxamide
Synon: METB KEGG: C04051
Synon: METB InChI: InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)
Synon: METB InChIKey: DVNYTAVYBRSTGK-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0c1726d0-421d-4d43-9e89-25f0702a0d40.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H38N4OSi4
MW: 414,842
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1111
Num Peaks: 313
 70 153; 71 68; 72 281; 76 49; 77 41; 
 78 6; 79 7; 80 1; 81 3; 82 9; 
 83 27; 84 319; 85 114; 86 121; 87 51; 
 88 14; 89 13; 90 2; 91 2; 92 2; 
 93 3; 94 3; 95 10; 96 9; 97 14; 
 98 77; 99 94; 100 514; 101 94; 102 142; 
 103 45; 104 11; 105 16; 106 2; 109 3; 
 110 14; 111 65; 112 24; 113 54; 114 42; 
 115 65; 116 70; 117 191; 118 32; 119 19; 
 120 3; 121 2; 122 3; 123 8; 124 8; 
 125 23; 126 26; 127 42; 128 36; 129 32; 
 130 292; 131 273; 132 135; 133 152; 134 26; 
 135 12; 136 3; 137 6; 138 25; 139 17; 
 140 25; 141 43; 142 56; 143 36; 144 30; 
 145 12; 146 62; 150 9; 151 5; 152 51; 
 153 22; 154 20; 155 24; 156 46; 157 80; 
 158 169; 159 42; 160 19; 161 5; 162 2; 
 163 2; 164 7; 165 21; 166 7; 167 32; 
 168 20; 169 49; 170 32; 171 85; 172 275; 
 173 76; 174 39; 175 9; 176 3; 177 4; 
 178 2; 179 7; 180 8; 181 10; 182 13; 
 183 93; 184 37; 185 33; 186 16; 187 16; 
 188 33; 189 27; 190 12; 191 4; 192 5; 
 193 3; 194 13; 195 11; 196 37; 197 22; 
 198 23; 199 31; 200 28; 201 20; 202 7; 
 203 3; 204 14; 205 5; 206 2; 207 3; 
 208 8; 209 10; 210 58; 211 23; 212 18; 
 213 18; 214 12; 215 16; 216 33; 217 8; 
 218 3; 219 3; 220 3; 221 42; 222 13; 
 223 29; 224 23; 225 61; 226 44; 227 28; 
 228 11; 229 6; 230 3; 231 2; 232 0; 
 234 0; 235 12; 236 27; 237 232; 238 64; 
 239 106; 240 25; 241 18; 242 6; 243 4; 
 244 9; 245 14; 246 7; 247 2; 248 0; 
 249 1; 250 1; 251 23; 252 21; 253 24; 
 254 13; 255 8; 256 5; 257 6; 258 3; 
 259 2; 260 1; 261 2; 262 0; 265 1; 
 266 2; 267 3; 268 7; 269 7; 270 18; 
 271 8; 272 4; 273 2; 274 1; 279 2; 
 280 3; 281 5; 282 13; 283 12; 284 21; 
 285 13; 286 6; 287 2; 288 1; 290 0; 
 292 0; 293 5; 294 4; 295 42; 296 17; 
 297 24; 298 87; 299 39; 300 48; 301 15; 
 302 7; 303 2; 304 1; 305 1; 306 0; 
 307 3; 308 12; 309 533; 310 189; 311 249; 
 312 72; 313 30; 314 7; 315 5; 316 3; 
 317 2; 318 2; 319 1; 320 1; 321 1; 
 322 1; 323 12; 324 55; 325 157; 326 212; 
 327 95; 328 36; 329 10; 330 3; 331 1; 
 332 1; 333 1; 334 1; 341 8; 342 3; 
 343 2; 344 1; 345 1; 346 2; 347 2; 
 348 1; 349 1; 350 2; 351 2; 352 1; 
 357 0; 360 1; 361 1; 362 1; 363 1; 
 364 1; 365 1; 366 2; 367 2; 368 2; 
 369 1; 370 1; 371 1; 372 0; 377 0; 
 380 0; 381 1; 382 4; 383 49; 384 37; 
 385 17; 386 6; 387 1; 389 0; 390 1; 
 391 1; 392 2; 393 1; 394 2; 395 2; 
 396 2; 397 7; 398 77; 399 1000; 400 464; 
 401 239; 402 70; 403 21; 404 5; 405 1; 
 406 1; 407 0; 408 1; 409 0; 413 8; 
 414 16; 415 7; 416 2; 417 0; 444 0; 
 478 0; 480 0; 588 0; 

Name: M000951_A178019-101-xxx_NA_600736_PRED_MDN35_FAME_1,4-Naphthoquinone, 2-methyl- (1MEOX) BP
Synon: MST N: 1,4-Naphthoquinone, 2-methyl- (1MEOX) BP
Synon: RI: 600736
Synon: RI MDN35 FAME: PRED
Synon: MST: A178019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178019-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000951_NA_correct
Synon: METB N: 1,4-Naphthoquinone, 2-methyl-
Synon: METB N: 2-methyl-1,4-naphthalenedione
Synon: METB N: 2-Methyl-1,4-naphthochinon
Synon: METB N: 2-Methyl-1,4-naphthoquinone
Synon: METB N: 2-methylnaphthalene-1,4-dione
Synon: METB N: B000004
Synon: METB N: menadione
Synon: METB N: Vitamin K3
Synon: METB KEGG: C05377
Synon: METB InChI: InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
Synon: METB InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/74a49b14-3f12-4caa-8528-50e5d225bc39.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H11NO2
MW: 201,222
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1112
Num Peaks: 170
 71 2; 72 2; 76 649; 77 302; 78 105; 
 79 10; 80 4; 81 4; 82 0; 83 5; 
 85 21; 86 55; 87 93; 88 91; 89 156; 
 90 58; 91 23; 92 1; 93 4; 94 9; 
 95 1; 96 1; 97 3; 98 31; 99 80; 
 100 43; 101 119; 102 940; 103 277; 104 127; 
 105 40; 106 2; 107 22; 109 0; 111 2; 
 112 3; 113 62; 114 109; 115 406; 116 235; 
 117 67; 118 23; 119 0; 120 1; 121 2; 
 122 1; 125 7; 126 84; 127 190; 128 546; 
 129 98; 130 795; 131 134; 132 27; 133 11; 
 135 128; 136 8; 138 1; 139 1; 140 126; 
 141 77; 142 160; 143 317; 144 100; 145 46; 
 146 15; 151 0; 152 5; 153 3; 154 5; 
 155 9; 156 411; 157 56; 158 92; 159 12; 
 160 5; 161 0; 162 0; 167 0; 168 1; 
 169 27; 170 110; 171 19; 172 39; 173 54; 
 174 5; 175 1; 184 2; 185 6; 186 165; 
 187 16; 188 0; 189 0; 199 0; 200 39; 
 201 1000; 202 142; 203 9; 206 0; 208 0; 
 219 1; 231 1; 232 1; 233 0; 238 0; 
 240 0; 242 1; 243 1; 245 0; 248 0; 
 254 0; 257 1; 259 0; 275 0; 286 0; 
 294 0; 295 0; 303 0; 304 0; 311 0; 
 313 1; 324 0; 329 2; 333 0; 337 0; 
 345 0; 348 0; 358 0; 361 0; 368 0; 
 371 0; 375 0; 377 1; 382 0; 386 0; 
 400 0; 407 0; 418 1; 420 0; 422 0; 
 423 1; 431 0; 438 0; 439 0; 442 0; 
 443 1; 444 0; 451 0; 461 1; 470 0; 
 478 1; 479 0; 482 1; 485 1; 494 0; 
 499 0; 512 0; 522 1; 525 1; 534 0; 
 547 0; 555 0; 556 1; 559 0; 570 2; 
 576 0; 578 1; 582 0; 587 0; 597 0; 

Name: M001165_A178020-101-xxx_NA_601110,88_PRED_MDN35_FAME_Glutamine, N-gamma-ethyl- (2TMS)
Synon: MST N: Glutamine, N-gamma-ethyl- (2TMS)
Synon: RI: 601110,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A178020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178020-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001165_NA_correct
Synon: METB N: (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid
Synon: METB N: Glutamine, N-gamma-ethyl-
Synon: METB N: N(5)-ethyl-L-glutamine
Synon: METB N: N5-Ethyl-L-glutamine
Synon: METB KEGG: C01047
Synon: METB InChI: InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
Synon: METB InChIKey: DATAGRPVKZEWHA-YFKPBYRVSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/37e0cab5-9e54-4e58-aff2-cb63a469b953.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H30N2O3Si2
MW: 318,560
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1113
Num Peaks: 356
 70 55; 71 23; 72 124; 76 42; 77 40; 
 78 5; 79 10; 80 7; 81 11; 82 106; 
 83 119; 84 111; 85 31; 86 51; 87 40; 
 88 10; 89 7; 90 2; 91 2; 92 3; 
 93 5; 94 31; 95 9; 96 10; 97 6; 
 98 27; 99 18; 100 140; 101 94; 102 91; 
 103 30; 104 7; 105 5; 106 1; 107 1; 
 108 2; 109 7; 110 12; 111 1000; 112 118; 
 113 16; 114 91; 115 32; 116 29; 117 25; 
 118 10; 119 8; 120 1; 121 1; 122 2; 
 123 1; 124 3; 125 2; 126 6; 127 7; 
 128 113; 129 37; 130 31; 131 39; 132 28; 
 133 51; 134 9; 135 5; 136 1; 137 1; 
 138 2; 139 6; 140 21; 141 5; 142 47; 
 143 20; 144 34; 145 8; 146 6; 150 3; 
 151 2; 152 2; 153 2; 154 6; 155 6; 
 156 361; 157 62; 158 41; 159 156; 160 26; 
 161 9; 162 2; 163 3; 164 1; 165 1; 
 166 1; 167 6; 168 13; 169 3; 170 4; 
 171 3; 172 10; 173 12; 174 6; 175 2; 
 176 2; 177 1; 178 1; 179 0; 180 0; 
 181 1; 182 1; 183 14; 184 38; 185 22; 
 186 8; 187 2; 188 5; 189 1; 190 1; 
 191 0; 192 0; 193 0; 194 0; 195 1; 
 196 1; 197 1; 198 1; 199 5; 200 20; 
 201 562; 202 96; 203 31; 204 13; 205 2; 
 206 1; 207 0; 208 0; 209 0; 210 0; 
 211 1; 212 1; 213 22; 214 9; 215 3; 
 216 3; 217 1; 218 21; 219 6; 220 2; 
 221 1; 222 0; 223 0; 225 0; 226 0; 
 227 0; 228 3; 229 15; 230 13; 231 3; 
 232 8; 233 2; 234 1; 235 0; 236 0; 
 238 0; 240 0; 241 1; 242 0; 243 0; 
 244 1; 245 1; 246 1; 247 0; 248 0; 
 249 0; 255 0; 256 0; 257 38; 258 14; 
 259 6; 260 1; 261 0; 262 0; 263 0; 
 267 0; 269 0; 270 0; 271 0; 272 1; 
 273 2; 274 4; 275 8; 276 2; 277 1; 
 278 0; 279 0; 280 0; 282 0; 283 0; 
 284 0; 285 1; 286 1; 287 0; 288 0; 
 289 0; 290 0; 291 0; 293 0; 294 0; 
 295 0; 298 0; 299 0; 300 1; 301 0; 
 302 0; 303 5; 304 1; 305 0; 306 0; 
 307 0; 308 0; 309 0; 315 0; 317 0; 
 318 8; 319 2; 320 1; 321 0; 322 0; 
 324 0; 328 0; 332 0; 333 0; 334 0; 
 335 0; 337 0; 348 0; 352 0; 353 0; 
 354 0; 355 0; 358 0; 362 0; 363 0; 
 364 0; 365 0; 367 0; 368 0; 374 0; 
 376 0; 377 0; 381 0; 384 0; 387 0; 
 389 0; 394 0; 395 0; 396 0; 398 0; 
 399 0; 404 0; 407 0; 408 0; 411 0; 
 416 0; 418 0; 419 0; 420 0; 421 0; 
 422 0; 423 0; 425 0; 430 0; 432 0; 
 434 0; 435 0; 437 0; 438 0; 439 0; 
 446 0; 448 0; 450 0; 452 0; 455 0; 
 456 0; 458 0; 460 0; 461 0; 462 0; 
 463 0; 465 0; 466 0; 468 0; 471 0; 
 473 0; 479 0; 482 0; 483 0; 484 0; 
 486 0; 489 0; 492 0; 494 0; 495 0; 
 497 0; 499 0; 501 0; 503 0; 504 0; 
 507 0; 509 0; 510 0; 511 0; 512 0; 
 513 0; 514 0; 515 0; 516 0; 518 0; 
 520 0; 521 0; 525 0; 528 0; 529 0; 
 531 0; 532 0; 534 0; 536 0; 539 0; 
 540 0; 541 0; 544 0; 547 0; 548 0; 
 551 0; 558 0; 559 0; 562 0; 563 0; 
 566 0; 568 0; 569 0; 571 0; 573 0; 
 576 0; 578 0; 580 0; 581 0; 586 0; 
 587 0; 588 0; 589 0; 590 0; 592 0; 
 594 0; 595 0; 596 0; 597 0; 598 0; 
 600 0; 

Name: M000993_A178021-101-xxx_NA_604787,94_PRED_MDN35_FAME_Shikimic acid, 3-dehydro- (1MEOX) (3TMS) BP
Synon: MST N: Shikimic acid, 3-dehydro- (1MEOX) (3TMS) BP
Synon: RI: 604787,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A178021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178021-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000993_NA_correct
Synon: METB N: (-)-3-dehydroshikimic acid
Synon: METB N: (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid
Synon: METB N: 3-Dehydroshikimate
Synon: METB N: 3-dehydroshikimic acid
Synon: METB N: 5-Dehydroshikimate
Synon: METB N: 5-dehydroshikimic acid
Synon: METB N: Shikimic acid, 3-dehydro-
Synon: METB KEGG: C02637
Synon: METB InChI: InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1
Synon: METB InChIKey: SLWWJZMPHJJOPH-PHDIDXHHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0cf37e18-8f38-46ca-bcb9-f014348d6eb3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H35NO5Si3
MW: 417,720
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1114
Num Peaks: 525
 70 48; 71 41; 72 122; 76 127; 77 143; 
 78 110; 79 63; 80 24; 81 78; 82 14; 
 83 72; 84 70; 85 39; 86 21; 87 26; 
 88 21; 89 880; 90 100; 91 78; 92 31; 
 93 43; 94 38; 95 30; 96 33; 97 33; 
 98 25; 99 73; 100 50; 101 107; 102 34; 
 103 142; 104 53; 105 46; 106 122; 107 58; 
 108 26; 109 33; 110 18; 111 39; 112 12; 
 113 16; 114 8; 115 34; 116 56; 117 45; 
 118 20; 119 47; 120 22; 121 25; 122 42; 
 123 42; 124 46; 125 39; 126 19; 127 16; 
 128 12; 129 37; 130 13; 131 70; 132 26; 
 133 258; 134 1000; 135 121; 136 86; 137 29; 
 138 30; 139 26; 140 14; 141 20; 142 8; 
 143 13; 144 7; 145 7; 146 10; 150 48; 
 151 32; 152 102; 153 51; 154 16; 155 20; 
 156 9; 157 12; 158 21; 159 9; 160 7; 
 161 4; 162 9; 163 117; 164 70; 165 30; 
 166 43; 167 48; 168 25; 169 27; 170 11; 
 171 8; 172 12; 173 4; 174 8; 175 5; 
 176 5; 177 8; 178 61; 179 33; 180 158; 
 181 64; 182 25; 183 9; 184 4; 185 4; 
 186 3; 187 3; 188 2; 189 11; 190 7; 
 191 30; 192 35; 193 20; 194 35; 195 21; 
 196 36; 197 42; 198 12; 199 8; 200 6; 
 201 3; 202 4; 203 6; 204 13; 205 6; 
 206 76; 207 24; 208 500; 209 95; 210 43; 
 211 13; 212 8; 213 4; 214 4; 215 5; 
 216 5; 217 3; 218 4; 219 3; 220 4; 
 221 10; 222 21; 223 13; 224 583; 225 104; 
 226 46; 227 13; 228 6; 229 5; 230 4; 
 231 2; 232 2; 233 2; 234 2; 235 3; 
 236 11; 237 26; 238 30; 239 13; 240 18; 
 241 9; 242 7; 243 14; 244 6; 245 4; 
 246 3; 247 1; 248 2; 249 2; 250 4; 
 251 5; 252 38; 253 22; 254 29; 255 12; 
 256 8; 257 3; 258 6; 259 3; 260 2; 
 261 2; 262 3; 263 2; 264 4; 265 4; 
 266 10; 267 10; 268 65; 269 27; 270 20; 
 271 10; 272 6; 273 3; 274 2; 275 1; 
 276 2; 277 2; 278 1; 279 2; 280 19; 
 281 15; 282 19; 283 8; 284 11; 285 9; 
 286 6; 287 4; 288 3; 289 2; 290 3; 
 291 2; 292 2; 293 2; 294 4; 295 13; 
 296 358; 297 103; 298 65; 299 14; 300 8; 
 301 4; 302 3; 303 4; 304 3; 305 3; 
 306 3; 307 2; 308 1; 309 3; 310 2; 
 311 4; 312 11; 313 6; 314 8; 315 4; 
 316 3; 317 3; 318 2; 319 2; 320 1; 
 321 2; 322 2; 323 2; 324 2; 325 1; 
 326 3; 327 4; 328 9; 329 4; 330 5; 
 331 4; 332 3; 333 4; 334 3; 335 3; 
 336 2; 337 2; 338 2; 339 3; 340 2; 
 341 3; 342 12; 343 6; 344 3; 345 4; 
 346 3; 347 4; 348 2; 349 1; 350 3; 
 351 3; 352 3; 353 2; 354 4; 355 3; 
 356 3; 357 3; 358 6; 359 5; 360 3; 
 361 4; 362 3; 363 4; 364 2; 365 3; 
 366 1; 367 1; 368 2; 369 4; 370 15; 
 371 8; 372 4; 373 3; 374 2; 375 2; 
 376 3; 377 3; 378 3; 379 2; 380 4; 
 381 2; 382 1; 383 3; 384 2; 385 11; 
 386 113; 387 61; 388 29; 389 9; 390 4; 
 391 3; 392 2; 393 3; 394 2; 395 2; 
 396 3; 397 3; 398 2; 399 1; 400 2; 
 401 6; 402 53; 403 23; 404 10; 405 4; 
 406 3; 407 2; 408 3; 409 3; 410 2; 
 411 2; 412 2; 413 3; 414 3; 415 3; 
 416 8; 417 49; 418 24; 419 11; 420 5; 
 421 2; 422 2; 423 1; 424 3; 425 1; 
 426 2; 427 3; 428 1; 429 2; 430 3; 
 431 3; 432 1; 433 2; 434 2; 435 2; 
 436 3; 437 3; 438 3; 439 4; 440 2; 
 441 2; 442 2; 443 2; 444 2; 445 2; 
 446 2; 447 3; 448 1; 449 2; 450 2; 
 451 3; 452 4; 453 3; 454 2; 455 3; 
 456 3; 457 2; 458 2; 459 2; 460 3; 
 461 3; 462 1; 463 3; 464 3; 465 2; 
 466 4; 467 1; 468 2; 469 2; 470 2; 
 471 1; 472 3; 473 2; 474 3; 475 2; 
 476 2; 477 4; 478 2; 479 3; 480 2; 
 481 3; 482 3; 483 1; 484 2; 485 2; 
 486 2; 487 3; 488 2; 489 1; 490 2; 
 491 2; 492 2; 493 1; 494 1; 495 3; 
 496 2; 497 2; 498 2; 499 1; 500 3; 
 501 2; 502 2; 503 2; 504 2; 505 2; 
 506 1; 507 2; 508 3; 509 1; 510 2; 
 511 2; 512 3; 513 3; 514 3; 515 1; 
 516 3; 517 2; 518 2; 519 2; 520 3; 
 521 2; 522 3; 523 2; 524 1; 525 2; 
 526 4; 527 2; 528 2; 529 4; 530 2; 
 531 2; 532 2; 533 2; 534 3; 535 1; 
 536 2; 537 2; 538 2; 539 3; 540 2; 
 541 2; 542 2; 543 2; 544 1; 545 3; 
 546 3; 547 2; 548 2; 549 2; 550 2; 
 551 3; 552 2; 553 1; 554 1; 555 2; 
 556 3; 557 2; 558 2; 559 2; 560 2; 
 561 1; 562 3; 563 2; 564 1; 565 2; 
 566 2; 567 2; 568 1; 569 1; 570 3; 
 571 2; 572 1; 573 2; 574 2; 575 3; 
 576 1; 577 2; 578 1; 579 1; 580 3; 
 581 2; 582 2; 583 1; 584 2; 585 1; 
 586 2; 587 1; 588 2; 589 3; 590 1; 
 591 2; 592 4; 593 2; 594 3; 595 2; 
 596 2; 597 2; 598 2; 599 3; 600 1; 

Name: M000993_A178022-101-xxx_NA_604859,12_TRUE_MDN35_FAME_Shikimic acid, 3-dehydro- (1MEOX) (3TMS) MP
Synon: MST N: Shikimic acid, 3-dehydro- (1MEOX) (3TMS) MP
Synon: RI: 604859,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A178022-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178022-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000993_NA_correct
Synon: METB N: (-)-3-dehydroshikimic acid
Synon: METB N: (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid
Synon: METB N: 3-Dehydroshikimate
Synon: METB N: 3-dehydroshikimic acid
Synon: METB N: 5-Dehydroshikimate
Synon: METB N: 5-dehydroshikimic acid
Synon: METB N: Shikimic acid, 3-dehydro-
Synon: METB KEGG: C02637
Synon: METB InChI: InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1
Synon: METB InChIKey: SLWWJZMPHJJOPH-PHDIDXHHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cb0f3b34-58c7-45ab-918b-f7db2cd00f9e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H35NO5Si3
MW: 417,720
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1115
Num Peaks: 363
 70 25; 71 22; 72 69; 76 64; 77 62; 
 78 70; 79 37; 80 17; 81 57; 82 10; 
 83 51; 84 45; 85 27; 86 15; 87 18; 
 88 11; 89 386; 90 56; 91 48; 92 19; 
 93 25; 94 27; 95 21; 96 24; 97 29; 
 98 19; 99 56; 100 39; 101 68; 102 20; 
 103 78; 104 39; 105 36; 106 117; 107 49; 
 108 16; 109 25; 110 15; 111 32; 112 10; 
 113 14; 114 5; 115 24; 116 34; 117 34; 
 118 14; 119 38; 120 15; 121 17; 122 30; 
 123 31; 124 34; 125 33; 126 15; 127 10; 
 128 7; 129 19; 130 6; 131 75; 132 24; 
 133 288; 134 1000; 135 117; 136 71; 137 23; 
 138 23; 139 26; 140 12; 141 18; 142 8; 
 143 17; 144 6; 145 5; 146 7; 150 43; 
 151 26; 152 78; 153 45; 154 16; 155 21; 
 156 7; 157 9; 158 19; 159 6; 160 5; 
 161 4; 162 7; 163 150; 164 78; 165 34; 
 166 45; 167 55; 168 24; 169 26; 170 8; 
 171 7; 172 10; 173 4; 174 11; 175 6; 
 176 5; 177 8; 178 64; 179 33; 180 113; 
 181 70; 182 25; 183 11; 184 5; 185 4; 
 186 2; 187 2; 188 2; 189 12; 190 8; 
 191 46; 192 37; 193 27; 194 38; 195 21; 
 196 36; 197 47; 198 12; 199 7; 200 5; 
 201 3; 202 2; 203 3; 204 13; 205 5; 
 206 77; 207 25; 208 675; 209 125; 210 59; 
 211 14; 212 7; 213 4; 214 3; 215 3; 
 216 2; 217 3; 218 2; 219 2; 220 5; 
 221 11; 222 24; 223 17; 224 781; 225 134; 
 226 56; 227 18; 228 6; 229 4; 230 2; 
 231 1; 232 1; 233 1; 234 1; 235 1; 
 236 10; 237 29; 238 45; 239 16; 240 27; 
 241 10; 242 5; 243 19; 244 5; 245 3; 
 246 2; 247 1; 248 1; 249 1; 250 3; 
 251 3; 252 47; 253 31; 254 47; 255 17; 
 256 8; 257 4; 258 8; 259 2; 260 2; 
 261 1; 262 1; 263 1; 264 2; 265 4; 
 266 18; 267 11; 268 110; 269 41; 270 21; 
 271 9; 272 3; 273 2; 274 1; 275 1; 
 276 0; 277 0; 278 1; 279 1; 280 24; 
 281 28; 282 30; 283 16; 284 15; 285 24; 
 286 7; 287 3; 288 1; 289 1; 290 1; 
 291 1; 292 1; 293 1; 294 2; 295 6; 
 296 726; 297 187; 298 99; 299 21; 300 12; 
 301 3; 302 2; 303 1; 304 1; 305 1; 
 306 1; 307 1; 308 1; 309 0; 310 1; 
 311 3; 312 20; 313 7; 314 20; 315 5; 
 316 3; 317 1; 318 1; 319 1; 320 1; 
 321 1; 322 1; 323 0; 324 1; 325 0; 
 326 3; 327 5; 328 11; 329 4; 330 2; 
 331 2; 332 2; 333 1; 334 1; 335 1; 
 336 1; 337 1; 338 1; 339 1; 340 2; 
 341 2; 342 22; 343 9; 344 5; 345 2; 
 346 1; 347 1; 348 1; 349 1; 350 1; 
 351 1; 352 1; 353 1; 354 3; 355 2; 
 356 5; 357 5; 358 6; 359 5; 360 2; 
 361 1; 362 1; 363 1; 364 1; 365 1; 
 366 0; 367 0; 368 1; 369 1; 370 18; 
 371 10; 372 5; 373 2; 374 1; 375 0; 
 376 0; 377 0; 378 0; 379 0; 380 0; 
 381 0; 382 0; 383 0; 384 1; 385 6; 
 386 275; 387 111; 388 52; 389 11; 390 3; 
 391 1; 392 1; 393 0; 394 0; 395 0; 
 396 0; 397 0; 398 0; 399 0; 400 0; 
 401 5; 402 159; 403 54; 404 26; 405 4; 
 406 1; 407 1; 408 1; 409 1; 410 1; 
 411 0; 412 0; 413 0; 414 0; 415 0; 
 416 4; 417 118; 418 42; 419 20; 420 3; 
 421 1; 425 0; 426 0; 427 0; 430 0; 
 443 0; 444 0; 445 0; 446 0; 461 0; 
 462 0; 463 0; 464 0; 466 0; 481 0; 
 482 0; 556 0; 579 0; 

Name: M000000_A178025-101-xxx_NA_605097,31_PRED_MDN35_FAME_NA178025
Synon: MST N: NA178025
Synon: RI: 605097,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A178025-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178025-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/281895bb-6574-4e19-a20e-8256835ca5c7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1116
Num Peaks: 286
 70 985; 71 92; 72 111; 76 17; 77 15; 
 78 14; 80 47; 81 44; 82 66; 83 108; 
 84 89; 85 39; 86 96; 87 14; 88 7; 
 90 6; 91 8; 92 14; 93 7; 94 37; 
 95 36; 96 73; 97 41; 98 66; 99 48; 
 100 227; 101 32; 102 26; 104 3; 105 45; 
 106 27; 107 19; 108 271; 109 41; 110 97; 
 111 23; 112 24; 113 20; 114 24; 115 12; 
 116 60; 117 10; 118 9; 119 34; 120 4; 
 121 9; 122 12; 123 12; 124 30; 125 97; 
 126 68; 127 16; 128 68; 129 40; 130 12; 
 131 26; 132 6; 134 4; 135 18; 136 33; 
 137 38; 138 150; 139 23; 140 56; 141 26; 
 142 227; 143 46; 144 52; 145 69; 146 11; 
 150 7; 151 17; 152 26; 153 120; 154 164; 
 155 59; 156 384; 157 72; 158 18; 159 3; 
 160 1; 161 1; 162 1; 163 5; 164 2; 
 165 5; 166 17; 167 22; 168 42; 169 103; 
 170 527; 171 172; 172 77; 173 13; 174 4; 
 175 1; 176 1; 177 3; 178 2; 179 7; 
 180 8; 181 50; 182 43; 183 40; 184 55; 
 185 53; 186 49; 187 9; 188 4; 189 3; 
 190 3; 192 1; 193 3; 194 3; 195 17; 
 196 140; 197 429; 198 462; 199 96; 200 25; 
 201 3; 202 1; 204 1; 205 2; 206 2; 
 207 7; 208 8; 209 445; 210 101; 211 76; 
 212 110; 213 79; 214 16; 215 6; 216 6; 
 217 1; 219 2; 220 2; 222 1; 223 22; 
 224 17; 225 667; 226 1000; 227 225; 228 64; 
 229 9; 230 4; 231 2; 232 1; 233 0; 
 234 1; 235 2; 236 2; 237 4; 238 3; 
 239 8; 240 4; 241 6; 242 4; 243 3; 
 244 2; 245 3; 246 2; 247 2; 248 2; 
 249 1; 250 2; 251 5; 252 3; 253 360; 
 254 79; 255 24; 256 4; 257 2; 258 5; 
 259 2; 260 0; 262 1; 263 0; 264 0; 
 266 5; 267 7; 268 528; 269 125; 270 39; 
 271 5; 272 1; 273 5; 274 3; 275 1; 
 276 1; 281 0; 284 1; 285 12; 286 4; 
 287 2; 288 1; 296 1; 297 2; 298 1; 
 299 0; 300 1; 304 0; 313 8; 314 2; 
 315 1; 316 0; 318 0; 320 0; 325 0; 
 326 0; 328 2; 329 0; 330 0; 331 0; 
 332 0; 340 0; 341 0; 343 0; 346 0; 
 349 0; 368 0; 370 0; 376 0; 377 0; 
 380 0; 382 0; 389 0; 390 0; 394 0; 
 396 0; 397 0; 398 0; 401 0; 402 0; 
 405 0; 406 0; 408 0; 409 0; 422 0; 
 425 0; 426 0; 427 0; 428 0; 439 0; 
 440 0; 442 0; 443 0; 446 0; 447 0; 
 458 0; 460 0; 461 0; 462 0; 468 0; 
 471 0; 476 0; 480 0; 481 0; 496 0; 
 499 0; 500 0; 507 0; 514 0; 515 0; 
 516 0; 520 0; 532 0; 537 0; 541 0; 
 543 0; 545 0; 548 0; 551 0; 553 0; 
 554 0; 556 0; 557 0; 563 0; 569 0; 
 586 0; 589 0; 590 0; 592 0; 593 0; 
 595 0; 

Name: M000000_A178026-101-xxx_NA_600004,88_PRED_MDN35_FAME_Unknown#sst-cgl-064
Synon: MST N: Unknown#sst-cgl-064
Synon: RI: 600004,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A178026-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A178026-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/50088e59-4222-47f5-8da8-0b08ec2a3412.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1117
Num Peaks: 25
 99 80; 100 315; 133 182; 188 36; 230 1000; 
 231 216; 232 84; 241 72; 246 34; 286 26; 
 304 126; 305 36; 306 22; 315 168; 317 74; 
 329 72; 330 22; 345 601; 346 198; 347 82; 
 419 54; 443 46; 447 275; 448 104; 449 42; 

Name: M000994_A179001-101-xxx_NA_546660,38_TRUE_MDN35_FAME_Arabinonic acid (5TMS)
Synon: MST N: Arabinonic acid (5TMS)
Synon: RI: 546660,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A179001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A179001-101-xxx_
Synon: MST SEL MASS: 292|333|217|392|305
Synon: METB: M000994_NA_correct
Synon: METB N: Arabinonic acid
Synon: METB N: D-arabinonic acid
Synon: METB N: D-Arabonic acid
Synon: METB KEGG: C00502
Synon: METB InChI: InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1
Synon: METB InChIKey: QXKAIJAYHKCRRA-JJYYJPOSSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7cefbf18-5bcd-4687-885e-a4b058111b1a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C20H50O6Si5
MW: 527,035
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1120
Num Peaks: 39
 89 110; 101 74; 102 72; 103 1000; 104 82; 
 105 38; 115 102; 117 462; 119 37; 129 168; 
 130 84; 131 138; 133 314; 134 34; 143 124; 
 145 18; 175 29; 189 261; 190 40; 191 102; 
 204 237; 205 233; 206 47; 217 766; 218 155; 
 219 126; 232 69; 257 75; 277 107; 278 33; 
 292 922; 293 251; 294 122; 305 155; 306 41; 
 307 157; 331 54; 333 118; 392 46; 

Name: M000601_A179002-101-xxx_NA_591715,44_TRUE_MDN35_FAME_Levulinic acid, 5-amino- (1MEOX) (3TMS) BP
Synon: MST N: Levulinic acid, 5-amino- (1MEOX) (3TMS) BP
Synon: RI: 591715,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A179002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A179002-101-xxx_
Synon: MST SEL MASS: 174|345|361|190|223
Synon: METB: M000601_no_preferred
Synon: METB N: 5-ALA
Synon: METB N: 5-Amino-4-oxopentanoate
Synon: METB N: 5-amino-4-oxopentanoic acid
Synon: METB N: 5-Amino-4-oxovaleric acid
Synon: METB N: 5-Aminolevulinate
Synon: METB N: 5-aminolevulinic acid
Synon: METB N: aminolevulinic acid
Synon: METB N: dALA
Synon: METB N: delta-ALA
Synon: METB N: delta-aminolevulinic acid
Synon: METB N: Levulinic acid, 5-amino-
Synon: METB N: Pentanoic acid, 5-amino, 4-oxo-
Synon: METB KEGG: C00430
Synon: METB InChI: InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
Synon: METB InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aa99a440-031b-4afc-b3db-aa2d5e5ab4b4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H36N2O3Si3
MW: 376,715
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1121
Num Peaks: 99
 70 10; 71 7; 76 16; 77 10; 82 5; 
 84 18; 86 393; 87 34; 88 14; 89 111; 
 90 9; 91 5; 98 3; 100 153; 101 26; 
 102 46; 103 10; 104 2; 105 3; 112 5; 
 113 6; 114 7; 115 6; 116 17; 117 24; 
 118 5; 119 3; 126 6; 127 2; 128 9; 
 129 45; 130 41; 131 15; 132 7; 133 14; 
 134 2; 140 5; 142 2; 143 4; 144 10; 
 145 2; 146 14; 154 2; 156 37; 157 6; 
 158 13; 159 2; 160 31; 161 5; 162 2; 
 163 2; 167 5; 168 2; 170 2; 171 1; 
 172 27; 174 1000; 175 177; 176 81; 177 10; 
 178 2; 183 8; 184 2; 185 2; 186 2; 
 188 2; 190 84; 191 17; 192 8; 198 2; 
 199 8; 200 3; 201 1; 212 1; 213 2; 
 214 2; 227 2; 228 2; 230 2; 231 3; 
 239 3; 240 2; 241 3; 242 2; 244 5; 
 246 6; 255 5; 257 2; 287 2; 329 2; 
 330 4; 331 2; 345 82; 346 27; 347 12; 
 348 3; 361 15; 362 4; 363 2; 

Name: M000000_A179003-101-xxx_NA_600211,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 600211,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A179003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A179003-101-xxx_
Synon: MST SEL MASS: 133|116|172|191|219
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4e64c09b-d04c-4109-8ceb-a9c923953679.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1122
Num Peaks: 45
 71 22; 72 41; 76 19; 84 25; 89 233; 
 90 16; 100 44; 101 186; 102 38; 103 50; 
 105 22; 113 35; 116 267; 117 123; 118 13; 
 119 13; 126 41; 128 60; 129 28; 130 28; 
 131 85; 133 1000; 134 101; 135 38; 143 31; 
 144 44; 155 94; 156 47; 158 13; 163 35; 
 172 94; 173 22; 186 13; 191 126; 192 22; 
 214 16; 219 35; 221 28; 223 19; 238 13; 
 276 28; 307 79; 308 19; 392 19; 404 13; 

Name: M000000_A179004-101-xxx_NA_601736,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 601736,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A179004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A179004-101-xxx_
Synon: MST SEL MASS: 211|284|299|227|243
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9482bf37-c802-4811-849b-5e18daba3b89.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1123
Num Peaks: 120
 70 66; 72 74; 76 54; 77 80; 79 14; 
 86 18; 87 26; 88 35; 89 36; 90 8; 
 91 22; 92 5; 98 27; 100 78; 102 21; 
 103 49; 104 11; 105 24; 106 11; 107 18; 
 109 7; 114 21; 115 59; 116 440; 117 77; 
 118 24; 119 38; 121 35; 122 5; 123 18; 
 128 7; 129 10; 130 19; 131 51; 132 23; 
 133 430; 134 63; 135 143; 136 17; 137 65; 
 138 8; 139 12; 143 11; 144 233; 145 31; 
 146 22; 150 7; 151 26; 152 5; 153 17; 
 155 36; 156 4; 158 15; 159 50; 160 279; 
 161 38; 162 14; 163 14; 165 15; 167 20; 
 169 5; 177 8; 178 22; 179 21; 180 5; 
 181 112; 182 17; 183 45; 184 7; 188 25; 
 189 9; 191 26; 192 6; 193 39; 194 37; 
 195 131; 196 30; 197 47; 198 8; 207 45; 
 208 10; 209 12; 211 1000; 212 184; 213 109; 
 214 13; 216 47; 217 20; 218 9; 225 79; 
 226 21; 227 483; 228 81; 229 49; 236 7; 
 240 7; 241 306; 242 66; 243 600; 244 106; 
 245 53; 252 21; 253 7; 256 140; 257 28; 
 258 13; 268 13; 269 10; 283 26; 284 919; 
 285 286; 286 131; 287 21; 298 17; 299 608; 
 300 171; 301 96; 302 17; 315 33; 316 10; 

Name: M000505_A179005-101-xxx_NA_594402,62_TRUE_MDN35_FAME_Glyceric acid-2-phosphate (4TMS)
Synon: MST N: Glyceric acid-2-phosphate (4TMS)
Synon: RI: 594402,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A179005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A179005-101-xxx_
Synon: MST SEL MASS: 369|444|459|387|299
Synon: METB: M000505_D-_preferred
Synon: METB N: (2R)-3-hydroxy-2-(phosphonooxy)propanoic acid
Synon: METB N: 2-phospho-D-glycerate
Synon: METB N: 2-phospho-D-glyceric acid
Synon: METB N: 2-PHOSPHOGLYCERIC ACID
Synon: METB N: D-(+)-2-Phosphoglyceric acid sodium salt hydrate
Synon: METB N: D-glycerate 2-phosphate
Synon: METB N: Glyceric acid-2-phosphate
Synon: METB KEGG: C00631
Synon: METB InChI: InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
Synon: METB InChIKey: GXIURPTVHJPJLF-UWTATZPHSA-N
Synon: METB CLASS: Acid (Phosphate)
Synon: METB: M000505_DL-_correct
Synon: METB N: (2R)-3-hydroxy-2-(phosphonooxy)propanoic acid
Synon: METB N: 2-phospho-D-glycerate
Synon: METB N: 2-phospho-D-glyceric acid
Synon: METB N: 2-PHOSPHOGLYCERIC ACID
Synon: METB N: D-(+)-2-Phosphoglyceric acid sodium salt hydrate
Synon: METB N: D-glycerate 2-phosphate
Synon: METB N: Glyceric acid-2-phosphate
Synon: METB CAS: 2553-59-5
Synon: METB KEGG: C00631
Synon: METB InChI: InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)
Synon: METB InChIKey: GXIURPTVHJPJLF-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8662acfe-91cb-49f6-bce8-f96e79ab3ba2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H39O7PSi4
MW: 474,782
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1124
Num Peaks: 201
 70 40; 76 59; 77 134; 85 64; 86 9; 
 87 38; 88 13; 89 68; 91 19; 98 18; 
 99 42; 101 251; 102 83; 103 239; 104 32; 
 105 51; 107 19; 113 10; 115 84; 116 153; 
 117 85; 118 17; 119 67; 120 12; 121 39; 
 123 14; 127 14; 129 78; 130 30; 131 119; 
 133 636; 134 89; 135 195; 136 23; 137 69; 
 138 6; 139 7; 141 4; 142 27; 143 307; 
 144 39; 145 27; 150 28; 151 60; 152 6; 
 153 13; 157 7; 159 7; 161 11; 162 3; 
 163 15; 165 22; 167 21; 173 6; 175 11; 
 176 6; 177 33; 178 8; 179 24; 180 6; 
 181 94; 182 14; 183 39; 189 89; 190 19; 
 191 104; 192 23; 193 117; 194 22; 195 92; 
 196 16; 197 33; 198 5; 199 5; 201 3; 
 203 7; 204 26; 205 20; 207 212; 208 45; 
 209 41; 210 21; 211 582; 212 91; 213 58; 
 214 11; 215 10; 217 496; 218 97; 219 70; 
 220 9; 221 16; 222 3; 223 6; 225 104; 
 226 19; 227 99; 228 16; 229 9; 231 12; 
 232 4; 233 3; 237 9; 238 6; 239 4; 
 240 2; 241 5; 243 43; 244 6; 245 4; 
 251 3; 253 21; 254 7; 255 22; 256 7; 
 257 4; 266 4; 267 8; 268 14; 269 31; 
 270 10; 271 8; 281 9; 283 32; 284 13; 
 285 134; 286 33; 287 19; 288 3; 295 2; 
 297 6; 298 175; 299 1000; 300 292; 301 150; 
 302 30; 303 9; 307 7; 308 3; 309 2; 
 311 3; 313 13; 314 23; 315 461; 316 122; 
 317 76; 318 14; 319 5; 325 2; 327 7; 
 328 9; 329 3; 341 86; 342 25; 343 16; 
 344 3; 355 2; 356 3; 357 30; 358 8; 
 359 7; 360 2; 368 25; 369 470; 370 135; 
 371 93; 372 23; 373 32; 374 9; 375 5; 
 383 2; 384 30; 385 12; 386 50; 387 304; 
 388 116; 389 95; 390 27; 391 11; 392 3; 
 415 26; 416 38; 417 19; 418 8; 419 2; 
 429 7; 430 4; 431 25; 432 9; 433 5; 
 434 1; 443 3; 444 57; 445 22; 446 13; 
 447 3; 459 319; 460 123; 461 71; 462 17; 
 463 5; 

Name: M000332_A179006-101-xxx_NA_598843,25_PRED_MDN35_FAME_Calystegine B4 (1MEOX) (3TMS)
Synon: MST N: Calystegine B4 (1MEOX) (3TMS)
Synon: RI: 598843,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A179006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A179006-101-xxx_
Synon: MST SEL MASS: 217|185|389|209|256
Synon: METB: M000332_NA_preferred
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetraol
Synon: METB N: Calystegine B4
Synon: METB KEGG: C10851
Synon: METB MAPMAN: Calystegine B4
Synon: METB InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5-,6+,7-/m1/s1
Synon: METB InChIKey: FXFBVZOJVHCEDO-XHQAPYKUSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c77eb796-858b-420b-a6c4-404bcf3c8cab.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H40N2O4Si3
MW: 420,767
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1125
Num Peaks: 158
 70 42; 71 19; 76 38; 77 23; 78 11; 
 79 11; 80 72; 81 30; 82 42; 83 102; 
 84 34; 85 26; 86 26; 87 11; 88 11; 
 89 128; 90 113; 91 19; 92 38; 93 64; 
 94 87; 95 377; 96 79; 97 15; 98 34; 
 99 23; 100 75; 101 49; 103 291; 104 30; 
 105 26; 106 11; 107 19; 108 23; 109 26; 
 110 57; 111 30; 112 26; 113 151; 114 38; 
 115 91; 116 79; 117 79; 118 189; 119 223; 
 120 57; 121 15; 124 15; 125 60; 126 53; 
 127 38; 128 128; 129 113; 130 45; 131 87; 
 133 336; 134 42; 135 30; 137 30; 138 11; 
 139 23; 140 38; 142 109; 143 83; 144 162; 
 145 26; 150 23; 151 91; 152 49; 153 19; 
 154 57; 155 91; 156 38; 157 38; 158 42; 
 159 15; 160 11; 163 15; 165 19; 166 60; 
 167 34; 168 185; 169 87; 170 38; 171 11; 
 173 68; 174 15; 175 11; 177 11; 178 15; 
 179 11; 180 19; 181 75; 182 147; 183 102; 
 185 400; 186 64; 187 23; 189 45; 190 19; 
 191 60; 192 19; 193 64; 194 98; 195 49; 
 196 34; 197 49; 198 34; 200 79; 201 30; 
 203 11; 204 68; 205 38; 207 30; 209 721; 
 210 136; 211 42; 212 11; 213 15; 214 19; 
 215 11; 216 400; 217 1000; 218 208; 219 83; 
 220 15; 225 83; 226 15; 227 45; 228 11; 
 232 45; 240 38; 241 30; 242 23; 243 15; 
 244 19; 256 106; 257 38; 258 34; 269 15; 
 270 19; 271 26; 272 15; 277 11; 282 11; 
 283 26; 284 30; 285 11; 286 11; 291 11; 
 299 136; 300 42; 301 15; 307 26; 315 30; 
 389 42; 390 15; 420 23; 

Name: M000000_A179008-101-xxx_NA_601264,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 601264,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A179008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A179008-101-xxx_
Synon: MST SEL MASS: 244|392|205|117|292
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cdc9f12c-da2e-475c-b1dc-3c3521ca8c29.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1126
Num Peaks: 43
 89 120; 101 40; 103 60; 117 478; 118 40; 
 119 40; 131 40; 133 181; 142 40; 161 20; 
 171 40; 172 40; 173 60; 177 40; 189 40; 
 201 80; 204 60; 205 478; 206 100; 207 40; 
 215 40; 216 40; 227 40; 244 1000; 245 201; 
 246 100; 271 80; 276 20; 277 20; 290 20; 
 292 181; 293 40; 294 20; 302 40; 307 20; 
 319 100; 320 40; 321 20; 331 20; 361 20; 
 392 161; 393 60; 394 20; 

Name: M000000_A179009-101-xxx_NA_601310,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 601310,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A179009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A179009-101-xxx_
Synon: MST SEL MASS: 174|299|414|188|315
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a81200f2-1cb5-4bb9-93a7-c6a71fc61f1f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1127
Num Peaks: 39
 86 157; 100 340; 103 189; 114 283; 115 157; 
 117 157; 129 63; 130 94; 131 94; 133 220; 
 155 63; 156 94; 172 497; 173 94; 174 560; 
 175 94; 188 371; 189 126; 191 63; 193 63; 
 205 94; 207 94; 211 63; 217 528; 218 126; 
 219 63; 276 220; 277 63; 283 63; 292 63; 
 299 1000; 300 220; 301 126; 314 126; 315 157; 
 316 31; 319 94; 328 126; 414 63; 

Name: M000000_A179010-101-xxx_NA_601355,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 601355,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A179010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A179010-101-xxx_
Synon: MST SEL MASS: 436|333|319|217|244
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9772b0f1-bb89-49a9-9841-40ea5956a8df.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1128
Num Peaks: 42
 81 72; 89 72; 103 820; 117 424; 129 288; 
 131 108; 143 72; 163 72; 169 108; 177 72; 
 184 72; 189 144; 191 72; 204 72; 205 252; 
 217 1000; 218 252; 219 72; 229 36; 243 72; 
 244 388; 245 108; 246 72; 257 144; 258 36; 
 305 180; 306 72; 317 108; 319 324; 320 72; 
 331 288; 332 72; 333 568; 334 144; 335 72; 
 346 36; 347 36; 348 108; 436 568; 437 216; 
 438 108; 466 36; 

Name: M000000_A179011-101-xxx_NA_602768,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 602768,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A179011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A179011-101-xxx_
Synon: MST SEL MASS: 273|319|465|117|259
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/355e1507-c6d7-464b-9271-dc37bca4c977.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1129
Num Peaks: 38
 79 175; 83 150; 84 125; 89 75; 100 75; 
 101 75; 103 75; 111 75; 117 1000; 118 100; 
 129 100; 131 75; 133 226; 143 75; 155 175; 
 156 100; 157 50; 158 50; 171 75; 191 75; 
 204 125; 216 50; 217 100; 220 100; 221 75; 
 229 50; 259 75; 273 323; 274 75; 292 50; 
 305 100; 319 201; 320 50; 346 25; 347 50; 
 375 50; 390 50; 465 50; 

Name: M000000_A179012-101-xxx_NA_602950,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 602950,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A179012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A179012-101-xxx_
Synon: MST SEL MASS: 292|275|305|133|231
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/790e11c9-30d1-40be-a2bb-89b08a545722.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1130
Num Peaks: 41
 85 96; 89 288; 101 144; 102 96; 116 288; 
 117 240; 131 96; 133 1000; 134 96; 143 337; 
 144 48; 157 192; 161 96; 172 96; 185 144; 
 191 240; 197 144; 214 96; 219 96; 221 192; 
 231 240; 232 48; 247 48; 249 96; 271 192; 
 272 48; 273 48; 275 481; 276 96; 277 96; 
 287 385; 288 96; 289 48; 292 808; 293 240; 
 294 96; 305 96; 361 96; 377 48; 393 48; 
 479 96; 

Name: M000995_A179013-101-xxx_NA_605173,06_PRED_MDN35_FAME_Lactic acid, 3-imidazole- (2TMS)
Synon: MST N: Lactic acid, 3-imidazole- (2TMS)
Synon: RI: 605173,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A179013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A179013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000995_NA_correct
Synon: METB N: Lactic acid, 3-imidazole-
Synon: METB InChI: InChI=1S/C6H8N2O3/c1-6(11,5(9)10)8-3-2-7-4-8/h2-4,11H,1H3,(H,9,10)
Synon: METB InChIKey: WEPAUZJHOANAKV-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b25616f4-c1fc-49e1-bf24-06de2b1047bc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H24N2O3Si2
MW: 300,502
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1131
Num Peaks: 176
 70 49; 71 42; 72 110; 76 85; 77 82; 
 78 12; 79 38; 80 34; 81 1000; 82 117; 
 83 42; 84 72; 85 40; 86 25; 87 27; 
 88 4; 89 11; 90 1; 91 3; 92 23; 
 93 85; 94 51; 95 26; 96 14; 97 11; 
 98 37; 99 29; 100 25; 101 32; 102 160; 
 103 64; 104 13; 105 18; 106 4; 107 15; 
 108 18; 109 32; 110 15; 111 38; 112 43; 
 113 34; 114 10; 115 30; 116 11; 117 36; 
 118 7; 119 17; 120 67; 121 86; 122 8; 
 123 2; 124 10; 125 22; 126 32; 127 14; 
 128 8; 129 6; 130 121; 131 117; 132 32; 
 133 148; 134 23; 135 25; 136 4; 137 19; 
 138 6; 139 18; 140 20; 141 6; 142 6; 
 143 5; 144 0; 145 3; 146 1; 150 11; 
 151 83; 152 14; 153 72; 154 134; 155 59; 
 156 13; 157 2; 158 1; 159 0; 161 0; 
 163 14; 164 2; 165 31; 166 16; 167 392; 
 168 61; 169 29; 170 3; 172 0; 173 0; 
 174 0; 175 2; 176 0; 177 0; 178 0; 
 179 1; 181 11; 182 26; 183 874; 184 130; 
 185 40; 186 4; 187 0; 190 10; 191 33; 
 192 8; 193 4; 194 1; 195 217; 196 34; 
 197 11; 198 1; 199 0; 200 0; 201 0; 
 202 0; 203 0; 204 15; 205 3; 206 1; 
 208 0; 209 3; 210 483; 211 79; 212 28; 
 213 4; 214 0; 215 0; 219 46; 220 65; 
 221 17; 222 5; 223 0; 224 0; 225 0; 
 226 0; 227 2; 228 0; 229 1; 231 0; 
 239 4; 240 1; 241 24; 242 5; 243 1; 
 249 0; 251 1; 255 12; 256 2; 257 171; 
 258 46; 259 17; 260 1; 267 0; 269 1; 
 270 0; 278 0; 279 0; 285 44; 286 9; 
 287 3; 288 0; 295 3; 300 4; 301 0; 
 335 0; 399 0; 426 0; 466 0; 569 0; 
 593 0; 

Name: M000000_A179018-101-xxx_NA_607743,06_PRED_MDN35_FAME_NA179018
Synon: MST N: NA179018
Synon: RI: 607743,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A179018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A179018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/185eea53-f235-48b1-a713-f012ed3c5ecb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1132
Num Peaks: 286
 70 1000; 71 107; 72 72; 76 12; 77 14; 
 78 10; 79 3; 80 30; 81 27; 82 34; 
 83 54; 84 57; 85 48; 86 62; 87 9; 
 88 5; 89 5; 90 5; 91 6; 92 10; 
 93 5; 94 21; 95 20; 96 48; 97 27; 
 98 43; 99 31; 100 152; 101 21; 102 17; 
 103 3; 104 3; 105 24; 106 15; 107 14; 
 108 143; 109 24; 110 55; 111 13; 112 16; 
 113 13; 114 9; 115 6; 116 26; 117 3; 
 118 4; 119 5; 120 2; 121 5; 122 7; 
 123 8; 124 13; 125 57; 126 35; 127 11; 
 128 43; 129 27; 130 5; 131 12; 132 3; 
 133 1; 134 4; 135 10; 136 14; 137 18; 
 138 35; 139 8; 140 30; 141 15; 142 106; 
 143 22; 144 23; 145 33; 146 5; 150 4; 
 151 11; 152 14; 153 50; 154 90; 155 34; 
 156 237; 157 42; 158 14; 159 2; 160 1; 
 161 1; 162 1; 163 3; 164 1; 165 4; 
 166 8; 167 13; 168 23; 169 51; 170 237; 
 171 72; 172 32; 173 6; 174 1; 175 1; 
 176 2; 177 3; 178 1; 179 5; 180 4; 
 181 30; 182 22; 183 17; 184 24; 185 12; 
 186 19; 187 3; 188 1; 189 0; 190 1; 
 191 1; 192 1; 193 2; 194 2; 195 19; 
 196 81; 197 358; 198 229; 199 51; 200 12; 
 201 2; 202 1; 203 1; 204 1; 205 2; 
 206 1; 207 7; 208 7; 209 301; 210 61; 
 211 34; 212 49; 213 33; 214 6; 215 3; 
 216 1; 217 1; 218 1; 219 1; 220 1; 
 221 3; 222 2; 223 24; 224 17; 225 493; 
 226 361; 227 86; 228 20; 229 2; 230 0; 
 231 0; 232 0; 233 1; 234 0; 235 1; 
 236 1; 237 2; 238 1; 239 2; 240 2; 
 241 1; 242 1; 243 1; 244 1; 245 1; 
 246 1; 247 1; 248 1; 249 1; 250 1; 
 251 8; 252 2; 253 179; 254 38; 255 11; 
 256 2; 257 1; 258 0; 259 1; 264 0; 
 266 5; 267 4; 268 238; 269 55; 270 17; 
 271 2; 272 0; 274 0; 276 0; 277 0; 
 281 0; 283 0; 284 0; 285 0; 286 0; 
 287 0; 290 0; 292 0; 294 1; 298 0; 
 299 0; 303 0; 312 0; 313 0; 315 0; 
 316 0; 327 0; 341 0; 344 0; 349 0; 
 350 0; 357 0; 358 0; 360 0; 363 0; 
 375 0; 381 0; 382 0; 383 0; 386 0; 
 390 0; 395 0; 397 0; 400 0; 401 0; 
 402 0; 403 0; 404 0; 405 1; 406 0; 
 408 0; 409 0; 417 0; 430 0; 431 0; 
 432 0; 433 0; 434 0; 436 0; 442 0; 
 444 0; 445 0; 447 0; 449 0; 452 0; 
 458 0; 460 0; 464 0; 474 0; 476 0; 
 477 0; 479 0; 484 0; 488 0; 490 0; 
 492 0; 493 0; 498 0; 511 0; 514 0; 
 520 0; 524 0; 526 0; 531 0; 532 0; 
 533 0; 538 0; 541 0; 549 0; 551 0; 
 564 0; 565 0; 566 0; 567 0; 570 0; 
 571 0; 582 0; 586 0; 589 0; 590 0; 
 595 0; 

Name: M000000_A179019-101-xxx_NA_605554_PRED_MDN35_FAME_Unknown#sst-cgl-065
Synon: MST N: Unknown#sst-cgl-065
Synon: RI: 605554
Synon: RI MDN35 FAME: PRED
Synon: MST: A179019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A179019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0bc5de24-8085-4345-a907-216a354aa2d7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1133
Num Peaks: 153
 70 19; 71 8; 72 92; 76 10; 80 6; 
 83 4; 84 16; 85 12; 86 21; 87 7; 
 88 6; 89 5; 95 2; 96 17; 97 2; 
 98 10; 99 35; 100 299; 101 46; 102 17; 
 103 10; 104 1; 105 4; 111 1; 112 4; 
 113 6; 114 18; 115 13; 116 28; 117 42; 
 118 6; 119 8; 120 1; 121 1; 123 1; 
 125 1; 126 6; 127 4; 128 5; 129 6; 
 130 7; 131 75; 132 22; 133 95; 134 14; 
 135 7; 141 4; 142 7; 143 24; 144 10; 
 145 7; 150 8; 151 2; 153 6; 154 8; 
 155 4; 157 8; 158 75; 159 14; 160 11; 
 161 6; 162 2; 163 1; 167 5; 168 2; 
 169 12; 170 7; 171 5; 172 18; 174 81; 
 175 14; 176 6; 177 1; 181 1; 182 8; 
 183 4; 185 2; 186 2; 187 1; 188 13; 
 189 11; 190 4; 191 2; 197 2; 199 2; 
 200 8; 201 5; 202 5; 203 1; 204 14; 
 205 4; 206 1; 207 1; 213 5; 214 4; 
 215 4; 216 5; 217 2; 218 1; 221 1; 
 225 1; 227 4; 232 2; 239 1; 240 2; 
 241 63; 242 16; 243 62; 244 30; 245 8; 
 246 6; 247 1; 255 28; 256 31; 257 1000; 
 258 214; 259 90; 260 13; 261 2; 262 8; 
 263 2; 264 1; 269 1; 271 18; 272 4; 
 273 4; 274 1; 283 1; 284 2; 313 1; 
 315 8; 316 8; 317 302; 318 84; 319 42; 
 320 8; 321 2; 329 4; 331 6; 332 2; 
 333 1; 343 1; 359 240; 360 74; 361 36; 
 362 7; 363 1; 373 1; 374 121; 375 37; 
 376 18; 377 4; 378 1; 

Name: M000477_A180001-101-xxx_NA_579801,06_PRED_MDN35_FAME_NA180001 (classified unknown)
Synon: MST N: NA180001 (classified unknown)
Synon: RI: 579801,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A180001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A180001-101-xxx_
Synon: MST SEL MASS: 231|315|199|117|307
Synon: METB: M000477_4S,5R_preferred
Synon: METB N: 3-deoxy-2-ketoglucose
Synon: METB N: 3-deoxy-D-erythro-hexos-2-ulose
Synon: METB N: 3-deoxy-D-erythro-hexosulose
Synon: METB N: 3-deoxy-D-erythro-hexulose
Synon: METB N: 3-deoxy-D-fructose
Synon: METB N: 3-Deoxy-D-glucosone
Synon: METB N: 3-deoxy-erythro-hexos-2-ulose
Synon: METB N: 3-deoxyglucosone
Synon: METB N: 3-Deoxyglucosone
Synon: METB N: Glucosone, 3-deoxy-
Synon: METB CAS: 4084-27-9
Synon: METB KEGG: C04287
Synon: METB InChI: InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2/t5-,6+/m0/s1
Synon: METB InChIKey: ZGCHLOWZNKRZSN-NTSWFWBYSA-N
Synon: METB CLASS: Sugar (Hexose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7a417e09-31f8-4aa5-a885-f15c17c8edfa.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1140
Num Peaks: 264
 70 88; 71 75; 72 163; 76 56; 77 32; 
 79 16; 80 30; 81 42; 82 38; 83 15; 
 84 178; 85 99; 86 27; 87 49; 88 32; 
 89 600; 90 55; 91 40; 92 7; 93 53; 
 94 35; 95 1000; 96 77; 97 29; 98 97; 
 99 76; 100 89; 101 368; 102 55; 103 957; 
 104 96; 105 760; 106 77; 107 39; 108 21; 
 109 11; 110 17; 111 79; 112 50; 113 42; 
 114 20; 115 68; 116 137; 117 566; 118 67; 
 119 89; 120 12; 121 54; 122 24; 123 80; 
 124 16; 125 26; 126 112; 127 52; 128 23; 
 129 187; 130 44; 131 198; 132 41; 133 591; 
 134 78; 135 61; 136 14; 137 16; 138 12; 
 139 51; 140 26; 141 27; 142 153; 143 99; 
 144 27; 145 21; 146 13; 150 22; 151 22; 
 152 18; 153 48; 154 26; 155 21; 156 44; 
 157 36; 158 51; 159 20; 160 8; 161 9; 
 162 4; 163 57; 164 11; 165 13; 166 13; 
 167 148; 168 52; 169 33; 170 26; 171 9; 
 172 27; 173 19; 174 9; 175 31; 176 5; 
 177 17; 178 4; 179 12; 180 7; 181 20; 
 182 14; 183 20; 184 15; 185 21; 186 19; 
 187 10; 188 3; 189 60; 190 14; 191 136; 
 192 22; 193 17; 194 24; 195 27; 196 12; 
 197 18; 198 13; 199 630; 200 123; 201 195; 
 202 33; 203 16; 204 72; 205 300; 206 59; 
 207 25; 208 2; 209 6; 210 6; 211 13; 
 212 31; 213 25; 214 13; 215 19; 216 35; 
 217 346; 218 70; 219 29; 220 3; 221 6; 
 222 1; 223 3; 225 52; 226 15; 227 14; 
 228 17; 229 7; 230 23; 231 714; 232 116; 
 233 35; 234 3; 235 3; 236 3; 238 1; 
 239 5; 240 9; 241 11; 242 11; 243 58; 
 244 13; 245 4; 248 3; 251 1; 252 1; 
 253 4; 254 4; 255 10; 256 9; 257 45; 
 258 6; 259 2; 266 3; 267 1; 268 4; 
 269 21; 270 9; 271 13; 272 5; 273 32; 
 274 9; 275 4; 277 16; 278 8; 279 2; 
 283 4; 284 8; 285 9; 286 5; 287 6; 
 288 4; 289 3; 290 3; 291 4; 299 12; 
 300 10; 301 6; 302 6; 304 3; 305 5; 
 306 7; 307 76; 308 24; 309 11; 310 2; 
 314 6; 315 127; 316 35; 317 13; 318 8; 
 319 3; 327 3; 329 4; 330 3; 331 25; 
 332 9; 333 38; 334 11; 335 4; 336 4; 
 337 3; 346 7; 347 3; 352 3; 358 3; 
 359 3; 361 3; 376 3; 381 3; 404 6; 
 405 26; 406 11; 407 4; 420 3; 421 9; 
 422 4; 424 3; 439 3; 455 3; 456 3; 
 462 3; 465 3; 475 3; 480 3; 502 3; 
 504 3; 516 3; 523 3; 524 3; 528 3; 
 529 6; 531 3; 542 3; 547 3; 548 3; 
 552 3; 560 3; 566 3; 571 3; 

Name: M000606_A180002-101-xxx_NA_604774,88_PRED_MDN35_FAME_similar to Fructose Derivate
Synon: MST N: similar to Fructose Derivate
Synon: RI: 604774,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A180002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A180002-101-xxx_
Synon: MST SEL MASS: 217|257|437|205|117
Synon: METB: M000606_D-_preferred
Synon: METB N: D-(&#8722;)-Fructose
Synon: METB N: D(-)Fructose
Synon: METB N: D-(-)Fructose
Synon: METB N: D-(-)-Fructose
Synon: METB N: D-fructopyranose
Synon: METB N: D-Levulose
Synon: METB N: Fructofuranose
Synon: METB N: Fructose
Synon: METB CAS: 57-48-7
Synon: METB KEGG: C00095
Synon: METB MAPMAN: fructose
Synon: METB InChI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1
Synon: METB InChIKey: LKDRXBCSQODPBY-VRPWFDPXSA-N
Synon: METB CLASS: Sugar (Hexose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/35899d4d-8dab-4fa0-93c3-5e8b1faad591.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C21H52O6Si5
MW: 541,062
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1141
Num Peaks: 118
 70 9; 72 52; 76 13; 77 7; 81 9; 
 83 10; 85 7; 87 12; 88 31; 89 40; 
 90 5; 99 12; 101 37; 102 10; 103 242; 
 104 21; 105 13; 109 7; 111 9; 113 24; 
 115 13; 116 8; 117 81; 118 6; 119 14; 
 125 6; 127 12; 129 174; 130 20; 131 65; 
 132 10; 133 143; 134 19; 135 15; 140 7; 
 141 44; 142 18; 143 64; 144 8; 145 10; 
 146 5; 150 8; 151 7; 155 7; 156 4; 
 157 36; 158 7; 159 7; 161 7; 163 7; 
 169 31; 170 4; 173 4; 175 7; 177 14; 
 183 4; 185 4; 187 4; 189 59; 190 12; 
 191 93; 192 16; 193 7; 201 8; 203 18; 
 205 37; 206 6; 207 15; 208 4; 213 5; 
 215 61; 216 12; 217 1000; 218 203; 219 107; 
 220 15; 221 23; 222 5; 229 21; 230 50; 
 231 25; 232 8; 233 8; 243 14; 244 5; 
 245 9; 247 5; 257 127; 258 27; 259 13; 
 271 6; 277 6; 291 21; 293 14; 295 4; 
 303 30; 304 11; 305 17; 306 7; 317 7; 
 318 5; 319 34; 320 11; 321 6; 331 6; 
 345 12; 346 6; 347 27; 348 12; 349 8; 
 361 9; 435 17; 436 19; 437 197; 438 86; 
 439 43; 440 15; 441 5; 

Name: M000000_A180004-101-xxx_NA_598931,88_PRED_MDN35_FAME_NA180004
Synon: MST N: NA180004
Synon: RI: 598931,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A180004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A180004-101-xxx_
Synon: MST SEL MASS: 392|302|217|117|172
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/58fd387c-81a4-43a3-807d-e631aa2db468.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1142
Num Peaks: 60
 70 49; 71 98; 72 127; 76 49; 77 39; 
 83 49; 84 167; 85 78; 89 1000; 90 78; 
 99 49; 100 78; 101 206; 102 39; 103 353; 
 104 59; 105 108; 114 49; 115 78; 117 245; 
 119 49; 126 88; 128 39; 129 216; 130 39; 
 131 235; 132 49; 133 412; 134 49; 140 39; 
 145 108; 154 118; 155 88; 158 39; 161 216; 
 163 98; 171 39; 172 157; 173 49; 177 49; 
 188 39; 189 108; 191 88; 198 49; 200 39; 
 214 59; 216 69; 217 225; 218 59; 219 39; 
 221 49; 227 98; 228 49; 276 137; 302 284; 
 303 78; 304 39; 392 294; 393 118; 394 49; 

Name: M000587_A180006-101-xxx_NA_604876,38_PRED_MDN35_FAME_Cinnamic acid, 4-hydroxy-, cis- (2TMS)
Synon: MST N: Cinnamic acid, 4-hydroxy-, cis- (2TMS)
Synon: RI: 604876,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A180006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A180006-101-xxx_
Synon: MST SEL MASS: 293|219|308|277|249
Synon: METB: M000587_Z-_preferred
Synon: METB N: (2Z)-3-(4-hydroxyphenyl)acrylic acid
Synon: METB N: (2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid
Synon: METB N: (Z)-3-(4-hydroxyphenyl)-2-propenoic acid
Synon: METB N: (Z)-p-coumaric acid
Synon: METB N: (Z)-p-hydroxycinnamic acid
Synon: METB N: 2-Propenoic acid, 3-[4-(trimethylsiloxy)-phenyl)-, E-
Synon: METB N: Cinnamic acid, 4-hydroxy-, cis-
Synon: METB N: cis-4-coumaric acid
Synon: METB N: cis-4-hydroxycinnamic acid
Synon: METB N: cis-p-Coumarate
Synon: METB N: cis-p-coumaric acid
Synon: METB N: cis-p-coumarinic acid
Synon: METB N: cis-p-hydroxycinnamic acid
Synon: METB N: Coumaric acid, p-
Synon: METB KEGG: C00811
Synon: METB InChI: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3-
Synon: METB InChIKey: NGSWKAQJJWESNS-UTCJRWHESA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c4333f3e-2651-480f-a88e-d6987eeb0342.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H24O3Si2
MW: 308,521
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1143
Num Peaks: 135
 70 21; 71 20; 72 60; 76 113; 77 114; 
 78 35; 79 87; 80 8; 81 27; 82 17; 
 83 56; 85 25; 86 14; 87 20; 88 37; 
 89 138; 90 60; 91 87; 92 22; 93 24; 
 95 20; 96 7; 97 32; 98 9; 99 22; 
 101 85; 102 88; 103 68; 104 15; 105 55; 
 107 25; 109 16; 110 13; 111 19; 115 183; 
 116 61; 117 55; 118 57; 119 48; 120 9; 
 121 31; 122 5; 123 10; 124 11; 127 9; 
 128 12; 129 45; 130 12; 131 46; 132 11; 
 133 117; 134 20; 135 103; 136 13; 137 11; 
 139 79; 140 31; 141 12; 142 13; 143 40; 
 144 11; 145 85; 146 41; 150 21; 151 19; 
 152 25; 156 2; 157 9; 159 61; 160 13; 
 161 84; 162 11; 163 14; 164 7; 166 4; 
 171 6; 173 23; 174 24; 175 136; 176 25; 
 177 70; 178 15; 179 229; 180 32; 181 15; 
 185 14; 187 44; 188 11; 189 24; 190 39; 
 191 102; 192 67; 193 21; 194 3; 201 17; 
 202 9; 203 156; 204 29; 205 20; 206 5; 
 207 18; 209 8; 215 6; 217 80; 218 52; 
 219 1000; 220 208; 221 84; 222 10; 223 84; 
 224 20; 225 9; 231 8; 233 107; 234 29; 
 235 15; 236 20; 247 16; 249 635; 250 157; 
 251 68; 252 11; 265 3; 280 4; 281 9; 
 293 802; 294 201; 295 107; 296 20; 297 4; 
 307 37; 308 452; 309 122; 310 44; 311 7; 

Name: M000539_A180008-101-xxx_NA_609623,12_PRED_MDN35_FAME_Octadecane, n-
Synon: MST N: Octadecane, n-
Synon: RI: 609623,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A180008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A180008-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|254
Synon: METB: M000539_n-_preferred
Synon: METB N: CH3-[CH2]16-CH3
Synon: METB N: n-octadecane
Synon: METB N: octadecane
Synon: METB N: Octadecane
Synon: METB N: Octadecane, n-
Synon: METB N: Oktadekan
Synon: METB CAS: 593-45-3
Synon: METB KEGG: C19641
Synon: METB InChI: InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
Synon: METB InChIKey: RZJRJXONCZWCBN-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/379e5588-b955-4c35-88e0-21e7df38de0e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H38
MW: 254,495
CAS#: 593-45-3
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1144
Num Peaks: 118
 70 193; 71 1000; 72 68; 77 5; 78 1; 
 79 8; 80 2; 81 14; 82 45; 83 127; 
 84 92; 85 631; 86 48; 87 2; 88 1; 
 89 1; 90 0; 91 1; 92 0; 94 0; 
 95 4; 96 23; 97 92; 98 70; 99 250; 
 100 18; 101 1; 102 0; 103 0; 104 0; 
 105 0; 107 0; 108 0; 109 1; 110 11; 
 111 43; 112 51; 113 140; 114 11; 115 1; 
 116 0; 121 0; 122 0; 123 0; 124 4; 
 125 18; 126 40; 127 83; 128 8; 129 0; 
 130 0; 131 0; 132 0; 134 0; 135 0; 
 136 0; 137 0; 138 2; 139 3; 140 32; 
 141 51; 142 4; 143 0; 144 0; 151 0; 
 152 1; 153 1; 154 23; 155 33; 156 3; 
 158 0; 160 0; 162 0; 164 0; 166 0; 
 167 0; 168 17; 169 24; 170 2; 171 0; 
 179 0; 180 0; 181 0; 182 11; 183 19; 
 184 2; 185 0; 195 0; 196 9; 197 15; 
 198 2; 199 0; 209 0; 210 4; 211 9; 
 212 1; 213 0; 224 1; 225 4; 226 0; 
 227 0; 238 0; 239 0; 240 0; 253 0; 
 254 24; 255 5; 256 0; 261 0; 302 0; 
 343 0; 437 0; 438 0; 441 0; 483 0; 
 495 0; 584 0; 591 0; 

Name: M000216_A180009-101-xxx_NA_605440,38_PRED_MDN35_FAME_Cinnamic acid, 2-methoxy-, trans- (1TMS)
Synon: MST N: Cinnamic acid, 2-methoxy-, trans- (1TMS)
Synon: RI: 605440,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A180009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A180009-101-xxx_
Synon: MST SEL MASS: 219|161|235|250|176
Synon: METB: M000216_E-_preferred
Synon: METB N: (E)-3-(2-Methoxy-phenyl)-acrylic acid
Synon: METB N: 2-Methoxycinnamic acid
Synon: METB N: 2-Propenoic acid, 3-(2-methoxyphenyl)-
Synon: METB N: 2-Propenoic acid, 3-(3-methoxyphenyl)-
Synon: METB N: 3-(2-Methoxy-phenyl)-acrylic acid
Synon: METB N: 3-Methoxycinnamic acid
Synon: METB N: 4-Iodo-2-nitroaniline
Synon: METB N: Cinnamic acid, 2-methoxy-
Synon: METB N: Cinnamic acid, 3-methoxy-
Synon: METB N: trans-3-(2-Methoxyphenyl)acrylic acid
Synon: METB N: trans-3-(3-Methoxyphenyl)acrylic acid
Synon: METB CAS: 1011-54-7
Synon: METB MAPMAN: 2-Methoxycinnamate
Synon: METB InChI: InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
Synon: METB InChIKey: FEGVSPGUHMGGBO-VOTSOKGWSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/436ba4b5-dbc3-4825-8466-1dce6a880ad9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H18O3Si
MW: 250,366
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1145
Num Peaks: 59
 72 22; 76 80; 77 337; 78 58; 79 164; 
 87 19; 89 289; 90 187; 91 99; 93 14; 
 94 9; 102 83; 103 147; 105 269; 106 24; 
 115 60; 117 54; 118 297; 119 48; 121 37; 
 122 6; 128 4; 129 10; 131 206; 132 83; 
 135 31; 136 7; 146 105; 151 42; 152 8; 
 158 5; 161 1000; 162 107; 163 84; 164 16; 
 165 13; 172 3; 174 4; 176 291; 177 54; 
 182 5; 188 4; 191 95; 192 21; 202 5; 
 219 933; 220 158; 233 4; 235 218; 236 35; 
 237 9; 243 3; 249 7; 250 116; 251 15; 
 252 6; 390 4; 465 3; 575 3; 

Name: M999999_A180010-101-xxx_NA_649428,75_TRUE_MDN35_FAME_Cinnamic acid, 3-methoxy-, trans- (1TMS)
Synon: MST N: Cinnamic acid, 3-methoxy-, trans- (1TMS)
Synon: RI: 649428,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A180010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A180010-101-xxx_
Synon: MST SEL MASS: 235|250|191|161|175
Synon: METB: M000216_E-_preferred
Synon: METB N: (E)-3-(2-Methoxy-phenyl)-acrylic acid
Synon: METB N: (E)-3-(3-Methoxy-phenyl)-acrylic acid
Synon: METB N: 2-Methoxycinnamic acid
Synon: METB N: 2-Propenoic acid, 3-(2-methoxyphenyl)-
Synon: METB N: 2-Propenoic acid, 3-(3-methoxyphenyl)-
Synon: METB N: 3-(2-Methoxy-phenyl)-acrylic acid
Synon: METB N: 3-Methoxycinnamic acid
Synon: METB N: 4-Iodo-2-nitroaniline
Synon: METB N: Cinnamic acid, 2-methoxy-
Synon: METB N: Cinnamic acid, 3-methoxy-
Synon: METB N: trans-3-(2-Methoxyphenyl)acrylic acid
Synon: METB N: trans-3-(3-Methoxyphenyl)acrylic acid
Synon: METB CAS: 1011-54-7
Synon: METB MAPMAN: 2-Methoxycinnamate
Synon: METB InChI: InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
Synon: METB InChIKey: FEGVSPGUHMGGBO-VOTSOKGWSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: METB: M000217_E-_rare
Synon: METB N: (E)-3-(2-Methoxy-phenyl)-acrylic acid
Synon: METB N: (E)-3-(3-Methoxy-phenyl)-acrylic acid
Synon: METB N: 2-Methoxycinnamic acid
Synon: METB N: 2-Propenoic acid, 3-(2-methoxyphenyl)-
Synon: METB N: 2-Propenoic acid, 3-(3-methoxyphenyl)-
Synon: METB N: 3-(2-Methoxy-phenyl)-acrylic acid
Synon: METB N: 3-Methoxycinnamic acid
Synon: METB N: 4-Iodo-2-nitroaniline
Synon: METB N: Cinnamic acid, 2-methoxy-
Synon: METB N: Cinnamic acid, 3-methoxy-
Synon: METB N: trans-3-(2-Methoxyphenyl)acrylic acid
Synon: METB N: trans-3-(3-Methoxyphenyl)acrylic acid
Synon: METB MAPMAN: 3-Methoxycinnamate
Synon: METB InChI: InChI=1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+
Synon: METB InChIKey: LZPNXAULYJPXEH-AATRIKPKSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c3f0e6bf-49bd-4280-be09-ba630109cc72.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H18O3Si
MW: 250,366
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1146
Num Peaks: 203
 70 29; 71 124; 72 35; 76 184; 77 400; 
 78 56; 79 132; 80 14; 81 9; 82 8; 
 83 20; 84 13; 85 115; 86 14; 87 23; 
 88 37; 89 481; 90 432; 91 75; 92 155; 
 93 15; 94 4; 95 5; 96 4; 97 10; 
 98 17; 99 48; 100 8; 101 57; 102 401; 
 103 262; 104 39; 105 57; 106 9; 107 13; 
 108 15; 109 13; 110 3; 111 5; 112 4; 
 113 12; 114 4; 115 43; 116 26; 117 169; 
 118 530; 119 51; 120 5; 121 38; 122 38; 
 123 4; 124 2; 125 2; 126 4; 127 10; 
 128 5; 129 65; 130 67; 131 63; 132 84; 
 133 398; 134 48; 135 23; 136 4; 137 3; 
 138 0; 139 1; 140 2; 141 4; 142 29; 
 143 19; 144 7; 145 75; 146 27; 150 3; 
 151 10; 152 2; 153 1; 154 2; 155 2; 
 156 0; 157 2; 158 3; 159 76; 160 23; 
 161 1000; 162 140; 163 31; 164 4; 165 74; 
 166 12; 167 4; 168 1; 169 2; 170 0; 
 171 1; 172 0; 173 4; 174 3; 175 542; 
 176 110; 177 38; 178 32; 179 6; 180 2; 
 181 2; 182 3; 183 3; 184 2; 185 3; 
 186 2; 187 4; 188 2; 189 31; 190 7; 
 191 840; 192 190; 193 54; 194 6; 195 1; 
 196 1; 197 1; 198 0; 199 0; 201 1; 
 202 0; 203 3; 204 5; 205 6; 206 13; 
 207 6; 208 2; 209 2; 210 1; 211 1; 
 212 1; 213 1; 214 1; 215 1; 216 2; 
 217 2; 218 1; 219 20; 220 8; 221 3; 
 222 12; 223 3; 224 1; 225 1; 226 0; 
 231 0; 232 0; 233 3; 234 3; 235 795; 
 236 212; 237 63; 238 8; 239 1; 240 0; 
 241 1; 242 1; 243 1; 244 1; 245 1; 
 246 0; 247 0; 248 0; 249 70; 250 530; 
 251 116; 252 33; 253 4; 254 1; 255 0; 
 256 0; 257 0; 267 0; 268 0; 269 0; 
 270 0; 282 0; 283 0; 298 0; 348 0; 
 357 0; 404 0; 407 0; 439 0; 449 0; 
 456 0; 474 0; 475 0; 507 0; 521 0; 
 541 0; 570 0; 573 0; 584 0; 587 0; 
 588 0; 594 0; 599 0; 

Name: M000000_A180012-101-xxx_NA_605277,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 605277,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A180012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A180012-101-xxx_
Synon: MST SEL MASS: 312|237|194|209|180
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c0e63868-9ca1-4628-9bda-033a23d13178.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1147
Num Peaks: 32
 70 162; 77 138; 79 95; 83 98; 97 83; 
 100 391; 117 137; 118 50; 119 45; 128 45; 
 130 57; 133 119; 167 40; 178 86; 180 150; 
 194 775; 195 179; 204 47; 209 370; 210 113; 
 222 139; 237 833; 238 211; 239 74; 254 57; 
 312 1000; 313 234; 314 72; 316 49; 318 27; 
 327 72; 348 16; 

Name: M000000_A180013-101-xxx_NA_606855,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 606855,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A180013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A180013-101-xxx_
Synon: MST SEL MASS: 392|302|133|89|172
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/350dd003-a8ac-4383-9b24-505386a1d1ea.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1148
Num Peaks: 35
 83 106; 84 105; 89 1000; 90 58; 101 192; 
 103 384; 105 89; 114 69; 117 203; 126 63; 
 129 225; 131 144; 133 527; 134 58; 145 192; 
 154 240; 161 81; 163 98; 172 191; 188 69; 
 189 81; 191 115; 204 69; 214 98; 217 191; 
 227 89; 246 58; 276 134; 302 205; 303 69; 
 319 58; 392 795; 393 236; 394 110; 436 69; 

Name: M000610_A180014-101-xxx_NA_604072,19_PRED_MDN35_FAME_Tetradecanoic acid, 13-methyl-, methyl ester
Synon: MST N: Tetradecanoic acid, 13-methyl-, methyl ester
Synon: RI: 604072,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A180014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A180014-101-xxx_
Synon: MST SEL MASS: 256|213|74|87|143
Synon: METB: M000610_no_preferred
Synon: METB N: Tetradecanoic acid, 13-methyl-, methyl ester
Synon: METB InChI: InChI=1S/C16H32O2/c1-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18-3/h15H,4-14H2,1-3H3
Synon: METB InChIKey: OGGUSDOXMVVCIX-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester, Methyl)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f855e515-b4c5-483e-8d51-e6ea61c79880.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H32O2
MW: 256,425
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1149
Num Peaks: 121
 70 37; 71 84; 76 10; 77 6; 81 41; 
 82 13; 83 135; 84 56; 85 42; 87 1000; 
 88 87; 89 7; 93 14; 95 32; 96 12; 
 97 115; 98 48; 99 7; 100 1; 101 119; 
 102 13; 105 1; 107 15; 108 1; 109 29; 
 110 8; 111 59; 112 12; 113 7; 115 31; 
 116 14; 117 1; 118 1; 121 18; 122 2; 
 123 17; 124 7; 125 35; 126 8; 129 128; 
 130 27; 131 2; 135 16; 136 2; 138 4; 
 139 16; 140 2; 143 351; 144 37; 145 4; 
 146 1; 151 7; 153 3; 154 4; 155 1; 
 157 108; 158 14; 163 8; 164 1; 165 3; 
 166 1; 169 1; 171 81; 172 12; 180 3; 
 181 7; 182 4; 185 81; 186 13; 189 1; 
 192 2; 199 109; 200 18; 201 11; 205 2; 
 207 8; 208 1; 209 6; 213 288; 214 40; 
 221 1; 223 5; 224 1; 225 35; 226 5; 
 227 50; 228 8; 241 6; 242 1; 247 1; 
 251 1; 254 1; 256 90; 257 14; 264 1; 
 272 1; 278 1; 283 1; 290 1; 308 1; 
 347 1; 358 1; 361 1; 373 1; 383 1; 
 387 1; 409 1; 422 1; 444 1; 454 1; 
 460 1; 467 1; 482 1; 484 1; 489 1; 
 497 1; 511 1; 522 1; 529 1; 539 1; 
 563 1; 

Name: M000760_A180015-101-xxx_NA_607457,12_PRED_MDN35_FAME_Tetradecanoic acid, 12-methyl-, methyl ester
Synon: MST N: Tetradecanoic acid, 12-methyl-, methyl ester
Synon: RI: 607457,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A180015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A180015-101-xxx_
Synon: MST SEL MASS: 256|199|74|87|143
Synon: METB: M000760_NA_preferred
Synon: METB N: 12MethylC14acidMeO
Synon: METB N: Tetradecanoic acid, 12-methyl-, methyl ester
Synon: METB CAS: 5129-66-8
Synon: METB InChI: InChI=1S/C16H32O2/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-16(17)18-3/h15H,4-14H2,1-3H3
Synon: METB InChIKey: BJIUDNXPLSJWKE-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester, Methyl)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/603c4204-5070-4b02-a335-979c7d4bcf69.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H32O2
MW: 256,425
CAS#: 5129-66-8
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1150
Num Peaks: 72
 70 69; 71 126; 72 8; 76 12; 77 4; 
 79 22; 81 69; 82 17; 83 230; 84 57; 
 85 62; 87 1000; 88 86; 89 8; 93 25; 
 95 82; 96 23; 97 263; 98 66; 99 21; 
 100 4; 101 116; 102 12; 107 30; 108 5; 
 109 46; 110 15; 111 127; 112 20; 113 10; 
 115 111; 116 22; 121 55; 123 32; 124 10; 
 125 72; 126 7; 129 142; 130 41; 135 46; 
 136 4; 137 18; 139 28; 143 413; 144 41; 
 151 13; 152 8; 153 27; 154 5; 157 77; 
 158 11; 167 12; 171 63; 172 10; 177 75; 
 178 10; 185 69; 191 10; 195 47; 199 534; 
 200 73; 201 24; 207 12; 209 9; 213 231; 
 214 32; 215 4; 225 37; 227 87; 228 11; 
 256 55; 257 10; 

Name: M001133_A180016-101-xxx_NA_658635,31_TRUE_MDN35_FAME_Histidine, N-tau-methyl- (2TMS)
Synon: MST N: Histidine, N-tau-methyl- (2TMS)
Synon: RI: 658635,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A180016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A180016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001133_L-_correct
Synon: METB N: (2S)-2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid
Synon: METB N: 1-methylhistidine
Synon: METB N: 1-methyl-L-histidine
Synon: METB N: 1-Methyl-L-histidine
Synon: METB N: 3-Methyl-L-histidine (archaic)
Synon: METB N: Histidine, N-tau-methyl-
Synon: METB N: N(Tau)-Methyl-L-Histidine
Synon: METB N: N(tele)-methyl-L-histidine
Synon: METB N: Ntau-Methyl-L-histidine
Synon: METB CAS: 332-80-9
Synon: METB KEGG: C01152
Synon: METB InChI: InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
Synon: METB InChIKey: BRMWTNUJHUMWMS-LURJTMIESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cd521e7b-f140-468e-821c-0c28e8754533.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H27N3O2Si2
MW: 313,544
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1151
Num Peaks: 214
 70 14; 71 7; 72 20; 76 8; 77 8; 
 78 2; 79 3; 80 5; 81 108; 82 17; 
 83 14; 84 15; 85 6; 86 12; 87 4; 
 88 2; 89 1; 90 1; 91 1; 92 1; 
 93 3; 94 3; 95 125; 96 1000; 97 307; 
 98 24; 99 4; 100 115; 101 18; 102 8; 
 103 7; 104 2; 105 3; 106 3; 107 8; 
 108 5; 109 9; 110 6; 111 3; 112 21; 
 113 5; 114 3; 115 6; 116 2; 117 8; 
 118 2; 119 3; 120 1; 121 3; 122 7; 
 123 6; 124 21; 125 10; 126 9; 127 2; 
 128 3; 129 1; 130 14; 131 15; 132 21; 
 133 19; 134 5; 135 10; 136 3; 137 3; 
 138 2; 139 17; 140 4; 141 5; 142 2; 
 143 1; 144 3; 145 1; 146 2; 150 10; 
 151 4; 152 2; 153 6; 154 2; 155 3; 
 156 1; 157 1; 158 2; 159 3; 160 3; 
 161 1; 162 1; 163 4; 164 3; 165 9; 
 166 4; 167 7; 168 47; 169 10; 170 3; 
 171 1; 172 1; 173 0; 174 4; 175 1; 
 176 1; 177 0; 178 1; 179 3; 180 89; 
 181 22; 182 6; 183 2; 184 0; 185 0; 
 186 0; 187 0; 188 1; 189 1; 190 1; 
 191 1; 192 1; 193 1; 194 3; 195 3; 
 196 451; 197 76; 198 22; 199 21; 200 3; 
 201 1; 202 2; 203 5; 204 1; 205 1; 
 206 1; 207 0; 208 26; 209 6; 210 2; 
 211 1; 212 0; 213 1; 214 0; 215 0; 
 216 1; 217 1; 218 136; 219 27; 220 12; 
 221 2; 222 2; 223 2; 224 2; 225 1; 
 226 0; 227 0; 228 0; 229 0; 232 0; 
 234 0; 235 0; 236 0; 237 0; 238 0; 
 239 0; 240 0; 241 0; 242 0; 243 0; 
 244 0; 247 0; 250 0; 251 0; 252 1; 
 253 0; 254 1; 255 0; 256 0; 257 0; 
 264 0; 265 0; 266 0; 267 0; 268 0; 
 269 0; 270 14; 271 6; 272 2; 273 1; 
 274 0; 279 0; 280 4; 281 1; 282 1; 
 283 0; 284 0; 285 0; 286 0; 287 0; 
 288 0; 289 0; 290 0; 291 0; 292 0; 
 296 1; 297 0; 298 17; 299 5; 300 2; 
 301 0; 304 0; 312 0; 313 14; 314 4; 
 315 1; 316 0; 320 0; 352 0; 

Name: M000267_A180017-101-xxx_NA_648917,5_TRUE_MDN35_FAME_Homoserine lactone, N-heptanoyl- (1TMS)
Synon: MST N: Homoserine lactone, N-heptanoyl- (1TMS)
Synon: RI: 648917,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A180017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A180017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000267_DL-_correct
Synon: METB N: (+/-)-N-Heptanoylhomoserine Lactone
Synon: METB N: B000547
Synon: METB N: Homoserine lactone, N-heptanoyl-
Synon: METB N: N-Heptanoyl-DL-homoserine lactone
Synon: METB CAS: 106983-26-0
Synon: METB KEGG: C11841
Synon: METB MAPMAN: N-Heptanoyl-homoserine lactone
Synon: METB InChI: InChI=1S/C11H19NO3/c1-2-3-4-5-6-10(13)12-9-7-8-15-11(9)14/h9H,2-8H2,1H3,(H,12,13)
Synon: METB InChIKey: FTMZLSDESAOPSZ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9e05e810-2831-435c-aed0-5694c3e3dc99.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H27NO3Si
MW: 285,455
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1152
Num Peaks: 171
 70 69; 71 24; 72 132; 76 54; 77 74; 
 78 12; 79 30; 80 74; 81 76; 82 75; 
 83 251; 84 75; 85 284; 86 96; 87 27; 
 88 10; 89 12; 90 3; 91 11; 92 5; 
 93 15; 94 77; 95 72; 96 28; 97 167; 
 98 70; 99 42; 100 140; 101 76; 102 48; 
 103 151; 104 16; 105 12; 106 4; 107 3; 
 108 24; 109 11; 110 24; 111 24; 112 106; 
 113 75; 114 46; 115 58; 116 360; 117 49; 
 118 19; 119 3; 120 3; 121 2; 122 13; 
 123 5; 124 13; 125 1000; 126 98; 127 20; 
 128 85; 129 137; 130 405; 131 77; 132 22; 
 133 3; 134 2; 135 1; 136 8; 137 4; 
 138 264; 139 63; 140 36; 141 40; 142 70; 
 143 78; 144 116; 145 19; 146 31; 150 4; 
 151 3; 152 152; 153 22; 154 50; 155 22; 
 156 308; 157 154; 158 85; 159 19; 160 7; 
 161 1; 162 1; 163 0; 164 1; 165 1; 
 166 22; 167 20; 168 31; 169 10; 170 174; 
 171 84; 172 224; 173 188; 174 32; 175 8; 
 176 1; 177 1; 178 0; 180 15; 181 2; 
 182 18; 183 5; 184 152; 185 65; 186 20; 
 187 7; 188 1; 189 1; 190 1; 191 0; 
 192 0; 193 0; 194 6; 195 14; 196 9; 
 197 3; 198 33; 199 11; 200 31; 201 7; 
 202 2; 203 0; 208 0; 210 1; 211 0; 
 212 22; 213 7; 214 10; 215 420; 216 66; 
 217 21; 218 2; 219 0; 224 0; 226 13; 
 227 3; 228 122; 229 25; 230 7; 231 1; 
 232 0; 233 0; 235 0; 240 1; 241 0; 
 242 56; 243 15; 244 4; 245 1; 246 0; 
 247 0; 256 4; 257 1; 258 0; 259 0; 
 260 0; 261 0; 270 40; 271 9; 272 2; 
 273 0; 274 0; 284 0; 285 11; 286 2; 
 287 0; 

Name: M000184_A180018-101-xxx_NA_610854,81_PRED_MDN35_FAME_Indole-3-acetaldehyde (1TMS)
Synon: MST N: Indole-3-acetaldehyde (1TMS)
Synon: RI: 610854,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A180018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A180018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000184_no_correct
Synon: METB N: 1H-indol-3-ylacetaldehyde
Synon: METB N: 1H-Indole-3-acetaldehyde
Synon: METB N: 2-(Indol-3-yl)acetaldehyde
Synon: METB N: indol-3-ylacetaldehyde
Synon: METB N: Indole-3-acetaldehyde
Synon: METB N: Indole-3-acetaldehyde acetal
Synon: METB N: Indole-3-acetaldehyde enol
Synon: METB N: Indole-3-acetaldehyde, 1H-
Synon: METB N: Indoleacetaldehyde
Synon: METB CAS: 2591-98-2
Synon: METB KEGG: C00637
Synon: METB MAPMAN: Indole-3-acetaldehyde
Synon: METB InChI: InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
Synon: METB InChIKey: WHOOUMGHGSPMGR-UHFFFAOYSA-N
Synon: METB CLASS: Indole
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1965d00d-637d-4061-8278-6235d74b2c2c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H17NOSi
MW: 231,366
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1153
Num Peaks: 122
 70 18; 72 31; 76 132; 77 174; 78 33; 
 79 15; 80 4; 81 3; 83 6; 84 10; 
 86 7; 87 13; 88 11; 89 39; 90 11; 
 91 22; 92 7; 93 15; 94 9; 95 1; 
 98 3; 99 1; 100 6; 101 48; 102 149; 
 103 97; 104 19; 105 31; 106 6; 107 4; 
 108 1; 109 0; 113 6; 114 8; 115 97; 
 116 25; 117 27; 118 6; 119 20; 120 4; 
 121 0; 126 0; 127 7; 128 59; 129 135; 
 130 179; 131 34; 132 15; 133 5; 134 8; 
 135 2; 140 6; 141 6; 142 31; 143 32; 
 144 20; 145 57; 146 17; 150 0; 153 0; 
 154 6; 155 3; 156 43; 157 9; 158 5; 
 159 12; 160 12; 161 1; 162 0; 168 1; 
 169 10; 170 37; 171 8; 172 23; 173 4; 
 174 4; 175 0; 181 0; 182 4; 183 0; 
 184 11; 185 8; 186 38; 187 10; 188 10; 
 189 1; 192 0; 198 3; 199 4; 200 48; 
 201 13; 202 1000; 203 200; 204 50; 205 6; 
 206 0; 215 7; 216 32; 217 5; 218 1; 
 219 0; 229 0; 230 2; 231 201; 232 41; 
 233 10; 234 1; 247 0; 273 0; 312 0; 
 314 0; 320 0; 345 0; 347 0; 366 0; 
 386 0; 390 0; 444 0; 468 0; 479 0; 
 512 0; 553 0; 

Name: M000996_A180019-101-xxx_NA_596335,06_TRUE_MDN35_FAME_Heptanedioic acid, 2-amino- (3TMS)
Synon: MST N: Heptanedioic acid, 2-amino- (3TMS)
Synon: RI: 596335,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A180019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A180019-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000996_NA_correct
Synon: METB N: 2-Amino-heptanedioic acid
Synon: METB N: Heptanedioic acid, 2-amino-
Synon: METB KEGG: C03972
Synon: METB InChI: InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)
Synon: METB InChIKey: JUQLUIFNNFIIKC-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/68e032f4-f5c5-48f5-9a76-8dbb89f13b6a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H37NO4Si3
MW: 391,726
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1154
Num Peaks: 302
 70 53; 72 109; 76 90; 77 83; 78 6; 
 79 15; 80 24; 81 13; 82 51; 83 32; 
 84 101; 85 39; 86 53; 87 30; 88 21; 
 89 21; 90 30; 91 8; 92 5; 93 10; 
 94 135; 95 111; 96 20; 97 12; 98 40; 
 99 28; 100 901; 101 115; 102 139; 103 77; 
 104 14; 105 12; 106 3; 107 2; 108 3; 
 109 2; 110 26; 111 10; 112 135; 113 25; 
 114 81; 115 157; 116 195; 117 89; 118 556; 
 119 74; 120 26; 121 4; 122 34; 123 10; 
 124 5; 125 11; 126 24; 127 6; 128 253; 
 129 114; 130 60; 131 84; 132 67; 133 177; 
 134 30; 135 21; 136 4; 137 2; 138 4; 
 139 4; 140 16; 141 76; 142 47; 143 17; 
 144 10; 145 9; 146 14; 150 22; 151 16; 
 152 19; 153 9; 154 20; 155 83; 156 45; 
 157 142; 158 31; 159 79; 160 17; 161 12; 
 162 3; 163 8; 164 3; 165 2; 166 13; 
 167 130; 168 192; 169 92; 170 28; 171 10; 
 172 25; 173 8; 174 47; 175 10; 176 14; 
 177 10; 178 5; 179 5; 180 3; 181 1; 
 182 9; 183 4; 184 539; 185 93; 186 46; 
 187 11; 188 10; 189 6; 190 12; 191 11; 
 192 14; 193 5; 194 6; 195 2; 196 25; 
 197 9; 198 3; 199 2; 200 6; 201 3; 
 202 23; 203 16; 204 7; 205 5; 206 2; 
 207 3; 208 1; 209 1; 210 1; 211 1; 
 212 7; 213 2; 214 9; 215 5; 216 10; 
 217 7; 218 107; 219 35; 220 13; 221 8; 
 222 3; 223 2; 224 2; 225 3; 226 4; 
 227 3; 228 3; 229 3; 230 6; 231 5; 
 232 5; 233 3; 234 2; 235 1; 236 1; 
 237 1; 238 1; 239 1; 240 3; 241 5; 
 242 9; 243 5; 244 5; 245 3; 246 3; 
 247 2; 248 2; 249 1; 250 1; 251 1; 
 252 1; 253 1; 254 0; 255 0; 256 2; 
 257 3; 258 55; 259 15; 260 7; 261 2; 
 262 1; 263 0; 264 0; 265 0; 266 0; 
 267 0; 268 1; 269 1; 270 1; 271 1; 
 272 3; 273 8; 274 1000; 275 253; 276 110; 
 277 19; 278 4; 279 1; 280 1; 281 0; 
 282 0; 283 0; 284 2; 285 1; 286 81; 
 287 20; 288 8; 289 1; 290 1; 291 0; 
 292 0; 293 0; 294 0; 295 0; 296 0; 
 300 1; 301 1; 302 2; 303 1; 304 1; 
 305 0; 306 0; 307 0; 308 0; 309 0; 
 310 0; 318 0; 321 0; 322 0; 323 0; 
 324 0; 325 0; 326 0; 330 1; 331 1; 
 332 0; 333 0; 338 0; 339 0; 340 0; 
 341 0; 346 0; 347 1; 348 44; 349 19; 
 350 8; 351 3; 352 1; 353 0; 354 0; 
 356 0; 358 1; 359 1; 360 0; 362 0; 
 366 0; 367 0; 368 0; 369 0; 370 0; 
 371 0; 372 0; 373 0; 374 0; 375 2; 
 376 52; 377 19; 378 9; 379 2; 380 0; 
 382 0; 385 0; 390 0; 391 8; 392 3; 
 393 1; 394 0; 402 0; 418 0; 435 0; 
 439 0; 453 0; 476 0; 479 0; 494 0; 
 512 0; 527 0; 547 0; 550 0; 559 0; 
 560 0; 567 0; 569 0; 580 0; 582 0; 
 590 0; 594 0; 

Name: M000986_A180020-101-xxx_NA_603916,25_TRUE_MDN35_FAME_Farnesol (1TMS) MP
Synon: MST N: Farnesol (1TMS) MP
Synon: RI: 603916,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A180020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A180020-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000986_NA_correct
Synon: METB N: (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol
Synon: METB N: (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Synon: METB N: (2E,6E)-farnesol
Synon: METB N: (2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Synon: METB N: (2-trans,6-trans)-farnesol
Synon: METB N: (E)-farnesol
Synon: METB N: (E,E)-farnesol
Synon: METB N: 2-trans,6-trans-Farnesol
Synon: METB N: all-trans-farnesol
Synon: METB N: Farnesol
Synon: METB N: trans,trans-alpha-farnesol
Synon: METB N: trans,trans-farnesol
Synon: METB N: trans-farnesol
Synon: METB KEGG: C01126
Synon: METB InChI: InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
Synon: METB InChIKey: CRDAMVZIKSXKFV-YFVJMOTDSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4a2b6309-d469-4004-981c-b9c069b61aa5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H34OSi
MW: 294,548
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1155
Num Peaks: 171
 70 128; 72 37; 76 134; 77 264; 78 48; 
 79 331; 80 344; 81 875; 82 104; 83 53; 
 84 8; 85 19; 86 5; 87 17; 88 8; 
 89 32; 90 6; 91 266; 92 125; 93 1000; 
 94 169; 95 297; 96 39; 97 25; 98 5; 
 99 27; 100 4; 101 44; 102 8; 103 321; 
 104 36; 105 201; 106 60; 107 505; 108 94; 
 109 239; 110 32; 111 24; 112 5; 113 36; 
 114 5; 115 81; 116 15; 117 32; 118 8; 
 119 182; 120 63; 121 260; 122 111; 123 129; 
 124 19; 125 18; 126 4; 127 117; 128 22; 
 129 32; 130 7; 131 17; 132 4; 133 113; 
 134 60; 135 262; 136 105; 137 26; 138 4; 
 139 3; 140 2; 141 76; 142 20; 143 256; 
 144 83; 145 22; 146 5; 150 6; 151 3; 
 152 1; 153 4; 154 1; 155 40; 156 140; 
 157 105; 158 19; 159 7; 160 4; 161 127; 
 162 29; 163 9; 164 1; 165 7; 166 1; 
 167 5; 168 3; 169 84; 170 17; 171 6; 
 172 1; 173 1; 174 0; 175 19; 176 10; 
 177 4; 178 4; 179 3; 180 2; 181 54; 
 182 12; 183 34; 184 11; 185 3; 186 1; 
 187 1; 188 0; 189 66; 190 11; 191 35; 
 192 5; 193 2; 194 0; 195 8; 196 3; 
 197 5; 198 2; 199 8; 200 1; 201 1; 
 202 0; 203 11; 204 23; 205 6; 206 1; 
 207 0; 208 0; 209 20; 210 10; 211 11; 
 212 3; 213 1; 214 1; 215 0; 219 0; 
 221 0; 222 0; 223 5; 224 2; 225 2; 
 226 0; 227 0; 233 0; 237 1; 238 1; 
 239 0; 240 0; 242 0; 251 2; 252 1; 
 253 0; 259 0; 261 1; 262 0; 265 0; 
 266 0; 270 0; 279 3; 280 1; 281 0; 
 293 0; 294 3; 295 1; 296 0; 527 0; 
 546 0; 

Name: M000000_A180026-101-xxx_NA_611824_PRED_MDN35_FAME_NA180026
Synon: MST N: NA180026
Synon: RI: 611824
Synon: RI MDN35 FAME: PRED
Synon: MST: A180026-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A180026-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cd539cde-336c-4f60-a2b9-d1d3c508a2cc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1156
Num Peaks: 378
 70 112; 72 94; 76 54; 77 25; 78 7; 
 79 5; 80 31; 81 26; 82 60; 83 180; 
 84 119; 86 106; 87 18; 88 6; 89 5; 
 90 5; 91 4; 92 7; 93 12; 94 23; 
 95 124; 96 114; 97 37; 98 70; 99 51; 
 100 214; 101 38; 102 37; 103 12; 104 5; 
 105 13; 106 12; 107 12; 108 27; 109 15; 
 110 14; 111 11; 112 69; 113 31; 114 14; 
 115 26; 116 22; 117 8; 118 8; 119 9; 
 120 6; 121 34; 122 25; 123 48; 124 28; 
 125 16; 126 84; 127 22; 128 56; 129 35; 
 130 20; 131 42; 132 12; 133 78; 134 16; 
 135 17; 136 7; 137 9; 138 14; 139 12; 
 140 37; 141 14; 142 177; 143 36; 144 22; 
 146 2; 150 29; 151 81; 152 23; 153 22; 
 154 49; 155 20; 156 357; 157 637; 158 1000; 
 159 160; 160 46; 161 7; 162 7; 163 4; 
 164 5; 165 12; 166 13; 167 25; 168 115; 
 169 25; 170 168; 171 142; 172 42; 173 12; 
 175 3; 176 0; 177 4; 178 2; 179 15; 
 180 16; 181 57; 182 38; 183 19; 184 36; 
 185 74; 186 67; 187 14; 188 57; 189 13; 
 190 10; 191 10; 192 5; 193 9; 194 8; 
 195 34; 196 56; 197 99; 198 332; 199 132; 
 200 35; 201 13; 202 6; 203 2; 204 3; 
 205 1; 206 3; 207 19; 208 15; 209 119; 
 210 28; 211 16; 212 15; 213 202; 214 55; 
 215 17; 216 14; 218 0; 219 3; 220 2; 
 221 5; 222 7; 223 80; 224 103; 225 149; 
 226 587; 227 124; 228 38; 229 7; 230 20; 
 231 7; 232 6; 233 2; 234 2; 235 5; 
 236 7; 237 12; 238 14; 239 184; 240 81; 
 241 322; 242 77; 243 24; 244 16; 245 5; 
 246 2; 247 3; 248 2; 249 3; 250 1; 
 251 59; 252 17; 253 41; 254 7; 255 5; 
 256 6; 257 11; 258 57; 259 18; 260 8; 
 261 3; 262 2; 263 1; 264 1; 265 3; 
 266 40; 267 114; 268 58; 269 20; 270 9; 
 271 19; 272 11; 273 9; 274 4; 275 2; 
 276 2; 277 0; 278 1; 279 1; 280 1; 
 281 2; 282 1; 283 13; 284 2; 285 27; 
 286 45; 287 15; 288 5; 289 2; 290 1; 
 291 0; 292 1; 293 1; 294 1; 295 1; 
 296 0; 297 11; 298 16; 299 43; 300 15; 
 301 15; 302 4; 303 1; 304 1; 305 1; 
 307 0; 308 0; 309 0; 310 1; 311 3; 
 312 4; 313 441; 314 221; 315 84; 316 24; 
 317 5; 318 2; 319 1; 320 1; 321 1; 
 322 0; 323 0; 324 0; 325 3; 326 2; 
 327 3; 328 2; 329 1; 332 1; 333 1; 
 334 1; 335 0; 336 1; 337 0; 338 1; 
 339 1; 340 2; 341 107; 342 32; 343 14; 
 344 3; 345 1; 346 0; 347 1; 348 0; 
 349 1; 350 1; 351 0; 352 0; 353 0; 
 354 1; 355 1; 356 34; 357 12; 358 5; 
 359 2; 360 1; 361 1; 362 0; 363 1; 
 364 1; 365 1; 366 0; 367 0; 368 0; 
 369 0; 375 1; 376 0; 377 0; 378 0; 
 379 0; 381 0; 382 0; 383 0; 384 0; 
 387 0; 392 0; 393 0; 394 0; 395 0; 
 396 0; 397 0; 399 0; 400 1; 401 1; 
 405 0; 409 0; 411 0; 414 0; 415 0; 
 416 0; 417 0; 424 0; 425 0; 426 0; 
 429 0; 430 0; 431 0; 433 0; 435 0; 
 436 0; 439 0; 443 0; 445 0; 447 0; 
 448 0; 449 0; 450 0; 451 1; 452 0; 
 464 0; 465 0; 466 0; 467 0; 483 0; 
 485 0; 486 0; 487 0; 494 0; 498 0; 
 500 0; 502 0; 504 0; 509 0; 512 0; 
 517 0; 518 0; 522 0; 525 0; 530 0; 
 533 0; 534 0; 535 0; 538 0; 540 0; 
 541 0; 545 0; 546 0; 549 0; 551 0; 
 553 0; 557 0; 558 0; 559 0; 561 0; 
 563 0; 564 0; 567 0; 568 0; 571 0; 
 576 0; 577 0; 581 0; 582 0; 586 0; 
 593 0; 599 0; 600 0; 

Name: M000000_A181001-101-xxx_NA_607716,5_PRED_MDN35_FAME_NA181001
Synon: MST N: NA181001
Synon: RI: 607716,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A181001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A181001-101-xxx_
Synon: MST SEL MASS: 292|333|117|219|305
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/58c19ed9-39b1-45fd-810b-6401777f1260.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1165
Num Peaks: 34
 101 71; 103 88; 117 1000; 118 94; 119 46; 
 129 117; 130 38; 131 132; 133 149; 143 104; 
 151 21; 163 25; 181 15; 189 116; 190 24; 
 217 122; 218 37; 219 132; 220 41; 221 56; 
 222 11; 231 45; 271 53; 277 35; 292 350; 
 293 100; 294 52; 305 101; 306 30; 333 378; 
 334 124; 335 54; 345 56; 423 27; 

Name: M000607_A181002-101-xxx_NA_586124,94_TRUE_MDN35_FAME_Shikimic acid (4TMS)
Synon: MST N: Shikimic acid (4TMS)
Synon: RI: 586124,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A181002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A181002-101-xxx_
Synon: MST SEL MASS: 204|462|372|255|357
Synon: METB: M000607_L-_preferred
Synon: METB N: (-)3a, 4a, 5ß-trihydroxy-1-cyclohexene-1-caboxylic acid
Synon: METB N: (-)Shikimic acid
Synon: METB N: (-)-Shikimic acid
Synon: METB N: (3R,4S,5R)-(&#8722;)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid
Synon: METB N: (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid
Synon: METB N: [3R-(3alpha,4alpha,5beta)]-3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid
Synon: METB N: 1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, [3R-(3alpha,4alpha,5beta)]-
Synon: METB N: 3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid
Synon: METB N: 3alpha,4alpha,5beta-trihydroxy-1-cyclohexene-1-carboxylic acid
Synon: METB N: Shikimate
Synon: METB N: shikimic acid
Synon: METB N: Shikimic acid
Synon: METB CAS: 138-59-0
Synon: METB KEGG: C00493
Synon: METB MAPMAN: shikimate
Synon: METB InChI: InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
Synon: METB InChIKey: JXOHGGNKMLTUBP-HSUXUTPPSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1e0dfe20-fcd1-43df-8de2-901e95a51523.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H42O5Si4
MW: 462,876
CAS#: NA
Comment: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1166
Num Peaks: 162
 70 4; 71 11; 76 10; 77 18; 78 4; 
 79 7; 81 7; 83 6; 85 7; 87 5; 
 88 4; 89 18; 91 15; 92 5; 93 21; 
 94 5; 95 8; 96 5; 97 5; 98 3; 
 99 6; 101 23; 102 6; 103 85; 104 10; 
 105 22; 106 4; 107 4; 109 7; 111 10; 
 112 2; 113 5; 115 10; 116 17; 117 21; 
 118 4; 119 13; 120 2; 121 11; 123 8; 
 125 8; 126 3; 127 3; 129 15; 131 40; 
 132 9; 133 108; 134 15; 135 15; 136 3; 
 137 5; 139 7; 140 3; 141 20; 142 9; 
 143 6; 145 4; 150 6; 151 20; 152 4; 
 153 6; 154 3; 155 4; 156 3; 157 4; 
 159 2; 161 3; 163 5; 164 3; 165 9; 
 166 6; 167 27; 168 6; 169 9; 170 2; 
 175 3; 177 7; 179 5; 180 12; 181 18; 
 182 6; 183 5; 189 59; 190 14; 191 34; 
 192 6; 193 26; 194 5; 195 14; 196 3; 
 197 3; 199 2; 203 11; 204 1000; 205 202; 
 206 92; 207 18; 208 4; 209 5; 210 3; 
 211 3; 215 4; 217 36; 218 11; 221 20; 
 222 5; 223 9; 224 3; 225 5; 227 2; 
 229 3; 239 20; 240 6; 241 7; 242 2; 
 243 13; 244 4; 245 2; 253 7; 254 54; 
 255 77; 256 21; 257 11; 258 8; 265 8; 
 266 3; 267 21; 268 6; 269 5; 281 5; 
 282 37; 283 20; 284 8; 285 3; 305 5; 
 306 2; 312 4; 313 3; 329 4; 331 15; 
 332 5; 333 3; 341 2; 342 4; 343 4; 
 344 2; 346 3; 355 5; 356 12; 357 43; 
 358 16; 359 9; 360 2; 371 3; 372 40; 
 373 14; 374 7; 447 8; 448 4; 462 14; 
 463 6; 464 3; 

Name: M000105_A181003-101-xxx_NA_606948,88_PRED_MDN35_FAME_Glyceric acid-3-phosphate (4TMS)
Synon: MST N: Glyceric acid-3-phosphate (4TMS)
Synon: RI: 606948,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A181003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A181003-101-xxx_
Synon: MST SEL MASS: 387|299|459|357|217
Synon: METB: M000105_D-_preferred
Synon: METB N: 2-hydroxy-3-(phosphonooxy)propanoic acid
Synon: METB N: 3-Phosphoglycerate
Synon: METB N: 3-phosphoglyceric acid
Synon: METB N: Glycerate 3-phosphate
Synon: METB N: glycerate 3-phosphates
Synon: METB N: Glyceric acid-3-phosphate
Synon: METB N: Propanoic acid, 2-hydroxy-3-(phosphonooxy)- (9CI)
Synon: METB N: Propanoic acid, 2-hydroxy-3-(phosphonooxy)-, (2R)- (9CI)
Synon: METB CAS: 3443-58-1
Synon: METB KEGG: C00197
Synon: METB MAPMAN: Glycerate-3-P
Synon: METB InChI: InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
Synon: METB InChIKey: OSJPPGNTCRNQQC-REOHCLBHSA-N
Synon: METB CLASS: Acid (Phosphate)
Synon: METB: M000105_DL-_correct
Synon: METB N: 2-hydroxy-3-(phosphonooxy)propanoic acid
Synon: METB N: 3-Phosphoglycerate
Synon: METB N: 3-phosphoglyceric acid
Synon: METB N: Glycerate 3-phosphate
Synon: METB N: glycerate 3-phosphates
Synon: METB N: Glyceric acid-3-phosphate
Synon: METB N: Propanoic acid, 2-hydroxy-3-(phosphonooxy)- (9CI)
Synon: METB N: Propanoic acid, 2-hydroxy-3-(phosphonooxy)-, (2R)- (9CI)
Synon: METB KEGG: C00197
Synon: METB MAPMAN: Glycerate-3-P
Synon: METB InChI: InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)
Synon: METB InChIKey: OSJPPGNTCRNQQC-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b68adc4a-a164-498b-8d60-3b2ad81e217c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H39O7PSi4
MW: 474,782
CAS#: NA
Comment: consensus spectrum of 18 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1167
Num Peaks: 143
 70 26; 71 43; 72 173; 76 41; 77 102; 
 84 12; 85 34; 87 38; 89 63; 91 18; 
 98 14; 99 31; 101 562; 102 72; 103 86; 
 104 16; 105 38; 107 24; 113 7; 115 88; 
 116 191; 117 104; 118 19; 119 57; 120 8; 
 121 36; 123 13; 129 40; 131 116; 132 27; 
 133 516; 134 77; 135 151; 136 18; 137 58; 
 143 216; 144 31; 145 26; 150 15; 151 48; 
 152 6; 153 13; 161 11; 163 17; 165 19; 
 167 20; 175 7; 177 15; 179 19; 181 89; 
 182 12; 183 35; 189 99; 190 25; 191 83; 
 192 18; 193 96; 194 19; 195 92; 196 16; 
 197 30; 198 5; 205 22; 207 169; 208 37; 
 209 33; 210 14; 211 697; 212 116; 213 69; 
 214 10; 215 10; 217 390; 218 79; 219 47; 
 220 8; 221 12; 223 5; 225 132; 226 27; 
 227 680; 228 120; 229 63; 230 10; 231 14; 
 233 11; 241 9; 243 36; 244 24; 253 35; 
 254 8; 255 22; 267 8; 269 27; 270 8; 
 271 7; 283 32; 284 10; 285 92; 286 21; 
 287 12; 298 43; 299 1000; 300 281; 301 162; 
 302 30; 303 8; 313 18; 314 17; 315 421; 
 316 124; 317 79; 318 15; 327 9; 328 19; 
 341 109; 342 36; 343 21; 356 45; 357 687; 
 358 220; 359 119; 360 26; 369 33; 370 12; 
 371 12; 373 20; 374 7; 386 33; 387 364; 
 388 145; 389 113; 390 32; 391 12; 415 26; 
 416 11; 431 37; 432 14; 458 21; 459 219; 
 460 90; 461 52; 462 14; 

Name: M000606_A181004-101-xxx_NA_608269,19_PRED_MDN35_FAME_similar to Fructose Derivate
Synon: MST N: similar to Fructose Derivate
Synon: RI: 608269,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A181004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A181004-101-xxx_
Synon: MST SEL MASS: 217|437|257|230|117
Synon: METB: M000606_D-_preferred
Synon: METB N: D-(&#8722;)-Fructose
Synon: METB N: D(-)Fructose
Synon: METB N: D-(-)Fructose
Synon: METB N: D-(-)-Fructose
Synon: METB N: D-fructopyranose
Synon: METB N: D-Levulose
Synon: METB N: Fructofuranose
Synon: METB N: Fructose
Synon: METB CAS: 57-48-7
Synon: METB KEGG: C00095
Synon: METB MAPMAN: fructose
Synon: METB InChI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1
Synon: METB InChIKey: LKDRXBCSQODPBY-VRPWFDPXSA-N
Synon: METB CLASS: Sugar (Hexose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/db6e0512-97f3-414e-a12c-89de4432b348.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C21H52O6Si5
MW: 541,062
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1168
Num Peaks: 90
 76 9; 77 7; 81 9; 83 9; 87 10; 
 88 17; 89 26; 101 30; 103 150; 104 16; 
 111 9; 113 20; 115 15; 117 101; 118 7; 
 119 14; 125 7; 127 12; 129 133; 130 23; 
 131 49; 133 112; 134 16; 135 11; 141 38; 
 142 14; 143 60; 144 9; 145 8; 155 8; 
 156 5; 157 33; 159 6; 161 7; 163 7; 
 169 37; 171 4; 177 13; 185 4; 189 56; 
 191 85; 192 13; 201 6; 203 18; 205 40; 
 207 26; 215 57; 217 1000; 218 195; 219 110; 
 220 17; 221 24; 222 5; 229 21; 230 48; 
 231 28; 232 8; 233 6; 243 15; 245 9; 
 247 5; 257 115; 258 27; 259 13; 271 10; 
 277 9; 291 23; 292 27; 293 15; 294 4; 
 303 34; 304 10; 305 25; 317 6; 319 35; 
 320 11; 321 6; 331 6; 333 31; 345 16; 
 346 8; 347 35; 348 10; 349 7; 361 13; 
 435 14; 437 217; 438 89; 439 46; 440 12; 

Name: M000000_A181005-101-xxx_NA_606028,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 606028,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A181005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A181005-101-xxx_
Synon: MST SEL MASS: 204|191|217|129|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dce7e97f-67c1-4bd8-a393-ae8a507c584a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C21H52O6Si5
MW: 541,062
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1169
Num Peaks: 37
 98 13; 109 8; 134 34; 137 18; 161 9; 
 169 16; 189 101; 190 29; 191 631; 192 108; 
 203 22; 204 1000; 205 195; 206 75; 209 15; 
 210 13; 218 71; 219 33; 220 9; 221 15; 
 223 8; 231 22; 233 8; 243 28; 244 11; 
 245 8; 272 5; 305 17; 307 8; 319 6; 
 325 6; 368 10; 369 19; 370 11; 384 5; 
 423 9; 434 8; 

Name: M000360_A181006-101-xxx_NA_564781,88_PRED_MDN35_FAME_Calystegine B2 (1MEOX) (4TMS) MP
Synon: MST N: Calystegine B2 (1MEOX) (4TMS) MP
Synon: RI: 564781,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A181006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A181006-101-xxx_
Synon: MST SEL MASS: 167|288|461|371|257
Synon: METB: M000360_NA_preferred
Synon: METB N: (+)-calystegine B2
Synon: METB N: (1R,2S,3R,4S,5R)-1234-tetrahydroxynortropane
Synon: METB N: (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetraol
Synon: METB N: Calystegine B2
Synon: METB N: CALYSTEGINE B2
Synon: METB CAS: 127414-85-1
Synon: METB KEGG: C10851
Synon: METB MAPMAN: Calystegine B2
Synon: METB InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
Synon: METB InChIKey: FXFBVZOJVHCEDO-IBISWUOJSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cd699884-f7c2-41df-b092-e04a0c04719b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C20H48N2O4Si4
MW: 492,949
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1170
Num Peaks: 208
 70 29; 76 46; 77 25; 78 9; 80 50; 
 81 34; 82 39; 83 29; 84 49; 86 31; 
 87 28; 89 321; 90 37; 91 23; 92 32; 
 93 103; 94 81; 95 223; 96 31; 97 10; 
 98 69; 100 415; 101 108; 102 183; 103 440; 
 104 48; 105 44; 106 12; 107 13; 108 16; 
 110 48; 111 32; 112 55; 113 85; 114 147; 
 115 165; 116 84; 117 107; 118 46; 119 87; 
 120 23; 121 10; 122 6; 124 32; 125 122; 
 126 171; 128 557; 129 215; 130 126; 131 129; 
 133 387; 134 49; 135 27; 136 8; 137 9; 
 139 84; 140 72; 141 34; 142 91; 143 70; 
 144 67; 145 20; 150 19; 151 96; 152 81; 
 153 122; 155 515; 156 106; 157 49; 158 115; 
 159 26; 160 19; 161 8; 163 30; 164 14; 
 165 22; 167 1000; 168 376; 169 120; 170 40; 
 171 37; 172 38; 173 57; 174 20; 175 17; 
 176 9; 177 10; 178 13; 179 16; 180 24; 
 182 332; 183 58; 185 245; 186 37; 187 26; 
 188 60; 189 92; 190 135; 191 298; 192 77; 
 193 44; 194 24; 195 17; 197 19; 198 46; 
 200 57; 201 17; 202 20; 203 43; 204 109; 
 205 73; 206 20; 207 18; 209 89; 210 23; 
 212 11; 213 18; 214 35; 215 63; 216 103; 
 217 418; 218 111; 219 41; 220 7; 221 14; 
 222 9; 223 18; 224 13; 226 140; 227 45; 
 228 31; 229 87; 230 33; 231 12; 239 31; 
 240 25; 241 70; 242 50; 243 23; 244 13; 
 250 10; 252 5; 253 20; 255 44; 256 115; 
 257 535; 258 139; 259 44; 260 10; 264 9; 
 265 21; 266 28; 267 36; 268 63; 269 35; 
 270 31; 271 10; 272 44; 277 22; 278 10; 
 279 8; 281 400; 282 175; 283 58; 284 18; 
 286 9; 288 417; 289 93; 290 57; 291 24; 
 297 10; 299 217; 300 46; 301 22; 302 7; 
 304 81; 305 40; 306 24; 307 14; 312 8; 
 313 14; 328 14; 329 14; 330 10; 342 10; 
 343 8; 354 9; 355 21; 356 16; 371 218; 
 372 83; 373 35; 387 22; 388 11; 389 8; 
 402 47; 403 19; 404 9; 461 518; 462 225; 
 463 109; 464 37; 465 10; 477 25; 478 10; 
 492 31; 493 15; 494 7; 

Name: M000857_A181007-101-xxx_NA_605555,81_PRED_MDN35_FAME_Azelaic Acid (2TMS)
Synon: MST N: Azelaic Acid (2TMS)
Synon: RI: 605555,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A181007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A181007-101-xxx_
Synon: MST SEL MASS: 317|201|149|129|117
Synon: METB: M000857_no_correct
Synon: METB N: 1,7-dicarboxyheptane
Synon: METB N: 1,7-Heptanedicarboxylic acid
Synon: METB N: 1,9-nonanedioic acid
Synon: METB N: acide azelaique
Synon: METB N: acidum azelaicum
Synon: METB N: anchoic acid
Synon: METB N: azelaic acid
Synon: METB N: Azelaic acid
Synon: METB N: Azelainsaeure
Synon: METB N: Azelex
Synon: METB N: Finacea
Synon: METB N: lepargylic acid
Synon: METB N: n-nonanedioic acid
Synon: METB N: Nonandisaeure
Synon: METB N: nonanedioic acid
Synon: METB N: Skinoren
Synon: METB CAS: 123-99-9
Synon: METB KEGG: C08261
Synon: METB InChI: InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
Synon: METB InChIKey: BDJRBEYXGGNYIS-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Dicarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0ef35999-3a40-4520-a36c-43bda40d7c63.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H32O4Si2
MW: 332,584
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1171
Num Peaks: 357
 70 42; 71 56; 72 277; 76 273; 77 215; 
 78 27; 79 365; 80 49; 81 315; 82 64; 
 83 411; 84 64; 85 107; 86 56; 87 40; 
 88 43; 89 76; 90 13; 91 79; 92 14; 
 93 225; 94 23; 95 65; 96 67; 97 293; 
 98 52; 99 96; 100 25; 101 84; 102 20; 
 103 59; 104 8; 105 71; 106 14; 107 289; 
 108 32; 109 146; 110 45; 111 270; 112 26; 
 113 15; 114 6; 115 74; 116 291; 117 901; 
 118 99; 119 58; 120 13; 121 10; 122 4; 
 123 126; 124 183; 125 104; 126 12; 127 14; 
 128 11; 129 1000; 130 130; 131 143; 132 81; 
 133 230; 134 42; 135 126; 136 15; 137 41; 
 138 4; 139 6; 140 2; 141 23; 142 12; 
 143 77; 144 14; 145 91; 146 18; 150 140; 
 151 109; 152 508; 153 121; 154 16; 155 38; 
 156 24; 157 55; 158 13; 159 43; 160 7; 
 161 5; 162 20; 163 11; 164 3; 165 15; 
 166 4; 167 17; 168 4; 169 47; 170 19; 
 171 152; 172 33; 173 20; 174 14; 175 5; 
 176 1; 177 4; 178 1; 179 3; 180 2; 
 181 15; 182 4; 183 106; 184 19; 185 95; 
 186 24; 187 15; 188 28; 189 50; 190 17; 
 191 52; 192 9; 193 7; 194 12; 195 2; 
 196 2; 197 28; 198 8; 199 122; 200 38; 
 201 575; 202 76; 203 44; 204 358; 205 67; 
 206 36; 207 7; 208 2; 209 42; 210 8; 
 211 5; 212 5; 213 1; 214 55; 215 19; 
 216 5; 217 200; 218 38; 219 24; 220 3; 
 221 9; 222 1; 223 1; 224 1; 225 44; 
 226 10; 227 17; 228 3; 229 3; 230 1; 
 231 12; 232 4; 233 2; 234 1; 235 0; 
 236 0; 237 0; 239 2; 240 1; 241 9; 
 242 16; 243 25; 244 5; 245 8; 246 3; 
 247 1; 248 1; 249 1; 250 0; 251 1; 
 252 0; 253 1; 254 3; 255 5; 256 2; 
 257 9; 258 8; 259 5; 260 2; 261 1; 
 262 1; 263 1; 264 1; 265 1; 266 0; 
 267 1; 268 1; 269 1; 270 10; 271 1; 
 272 1; 273 54; 274 11; 275 6; 276 4; 
 277 1; 278 1; 279 0; 280 0; 281 1; 
 282 2; 283 2; 284 1; 285 1; 287 1; 
 288 1; 289 2; 290 1; 291 1; 292 0; 
 294 0; 295 1; 296 0; 297 0; 298 0; 
 299 5; 300 13; 301 9; 302 4; 303 2; 
 304 0; 305 1; 306 0; 307 0; 308 0; 
 309 0; 310 10; 311 0; 312 0; 313 0; 
 314 0; 315 0; 316 4; 317 495; 318 119; 
 319 45; 320 7; 321 1; 322 0; 323 0; 
 324 0; 331 1; 332 1; 333 0; 334 0; 
 335 0; 336 0; 337 0; 338 0; 350 0; 
 351 0; 352 0; 354 0; 358 1; 360 0; 
 364 0; 365 0; 366 0; 367 0; 368 0; 
 381 0; 383 0; 384 0; 385 0; 395 0; 
 396 0; 397 0; 399 0; 401 0; 403 0; 
 407 0; 408 0; 409 0; 422 0; 424 0; 
 425 0; 430 0; 435 0; 438 0; 439 0; 
 442 0; 444 0; 445 0; 446 0; 448 0; 
 450 0; 452 0; 460 0; 461 0; 462 0; 
 463 0; 464 0; 465 0; 466 0; 467 0; 
 471 0; 472 0; 475 0; 476 0; 478 0; 
 479 0; 480 0; 485 0; 487 0; 490 0; 
 491 0; 494 0; 496 0; 499 0; 504 0; 
 505 0; 507 0; 510 0; 511 0; 512 0; 
 514 0; 517 0; 521 0; 523 0; 525 0; 
 528 0; 529 0; 531 0; 533 0; 534 0; 
 535 0; 538 0; 539 0; 540 0; 541 0; 
 544 0; 547 0; 549 0; 553 0; 561 0; 
 564 0; 566 0; 568 0; 572 0; 573 0; 
 575 0; 576 0; 579 0; 580 0; 583 0; 
 585 0; 586 0; 588 0; 592 0; 593 0; 
 595 0; 596 0; 

Name: M000000_A181010-101-xxx_NA_613443,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 613443,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A181010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A181010-101-xxx_
Synon: MST SEL MASS: 345|435|451|392|257
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2f77aa7f-dc81-4220-a76b-bbba60b6ec21.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1172
Num Peaks: 38
 79 152; 89 354; 103 253; 117 101; 129 101; 
 131 152; 133 354; 143 152; 154 51; 163 51; 
 183 101; 191 101; 204 202; 205 101; 207 202; 
 217 505; 218 101; 219 51; 221 51; 245 51; 
 257 202; 259 51; 302 101; 319 51; 331 51; 
 345 949; 346 303; 347 152; 348 51; 392 202; 
 393 51; 419 51; 435 1000; 436 404; 437 303; 
 438 101; 439 51; 451 51; 

Name: M000000_A181011-101-xxx_NA_608570,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 608570,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A181011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A181011-101-xxx_
Synon: MST SEL MASS: 217|437|257|230|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a463704f-e62c-49cc-879e-ff65ef90df7e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1173
Num Peaks: 42
 100 50; 103 117; 113 50; 117 50; 129 100; 
 131 50; 133 117; 141 33; 142 50; 143 50; 
 169 33; 172 50; 189 67; 190 50; 191 83; 
 198 33; 200 33; 205 33; 215 83; 217 1000; 
 218 182; 219 100; 230 50; 231 33; 241 50; 
 257 117; 258 33; 291 33; 299 33; 303 33; 
 315 67; 319 33; 330 199; 331 50; 332 33; 
 345 33; 347 33; 357 33; 435 33; 437 249; 
 438 83; 439 50; 

Name: M000862_A181012-101-xxx_NA_616202,88_PRED_MDN35_FAME_Ethoxyquin (1TMS)
Synon: MST N: Ethoxyquin (1TMS)
Synon: RI: 616202,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A181012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A181012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000862_NA_correct
Synon: METB N: 1,2-Dihydro-6-ethoxy-2,2,4-trimethylquinoline
Synon: METB N: 3beta-Hydroxy-5,7,22-ergostatriene
Synon: METB N: 5,7,22-Ergostatrien-3beta-ol
Synon: METB N: 6-Ethoxy-1,2-dihydro-2,2,4-trimethylquinoline
Synon: METB N: 6-Ethoxy-2,2,4-trimethyl-1,2-dihydro-quinoline
Synon: METB N: Ethoxyquin
Synon: METB N: Provitamin D2
Synon: METB N: Quinoline, 6-ethoxy-1,2-dihydro-2,2,4-trimethyl-
Synon: METB CAS: 91-53-2
Synon: METB KEGG: C01694
Synon: METB InChI: InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3
Synon: METB InChIKey: DECIPOUIJURFOJ-UHFFFAOYSA-N
Synon: METB CLASS: Quinoline
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4c7b355e-c2d4-4d00-a51b-2564ddb5de15.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H27NOSi
MW: 289,488
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1174
Num Peaks: 327
 70 23; 71 36; 72 32; 76 49; 77 198; 
 78 55; 79 32; 80 24; 81 4; 82 6; 
 83 42; 84 36; 85 23; 86 2; 87 2; 
 88 1; 89 90; 90 39; 91 140; 92 26; 
 93 22; 94 10; 95 3; 97 8; 98 1; 
 99 8; 100 15; 101 26; 102 46; 103 80; 
 104 25; 105 43; 106 6; 107 27; 108 10; 
 110 6; 111 1; 114 9; 115 194; 116 85; 
 117 93; 118 31; 119 14; 120 14; 121 2; 
 123 2; 126 7; 127 63; 128 104; 129 61; 
 130 67; 131 52; 132 27; 133 15; 134 22; 
 135 4; 136 5; 137 1; 139 3; 140 17; 
 141 28; 142 33; 143 66; 144 157; 145 129; 
 146 58; 150 3; 152 1; 153 4; 154 33; 
 155 20; 156 71; 157 45; 158 110; 159 70; 
 160 27; 161 11; 162 8; 165 2; 166 1; 
 167 5; 168 10; 169 12; 170 38; 171 27; 
 172 118; 173 296; 174 226; 175 28; 176 7; 
 179 5; 180 4; 181 2; 182 2; 183 14; 
 184 35; 185 14; 186 47; 187 22; 188 106; 
 189 15; 190 3; 191 2; 194 3; 196 1; 
 198 19; 199 8; 200 64; 201 97; 202 305; 
 203 45; 204 6; 205 2; 206 5; 210 1; 
 211 1; 212 5; 213 2; 214 75; 215 32; 
 216 64; 217 23; 218 5; 219 1; 220 2; 
 227 3; 228 16; 229 14; 230 219; 231 50; 
 232 16; 233 4; 239 2; 241 1; 242 9; 
 243 6; 244 59; 245 159; 246 905; 247 263; 
 248 56; 249 6; 250 1; 251 2; 252 1; 
 253 4; 254 3; 255 2; 256 1; 257 1; 
 258 19; 259 3; 260 11; 261 6; 262 2; 
 263 1; 265 1; 267 1; 270 1; 272 23; 
 273 11; 274 1000; 275 249; 276 64; 277 5; 
 279 1; 281 3; 286 1; 288 3; 289 68; 
 290 12; 291 2; 293 1; 294 1; 295 2; 
 297 3; 298 1; 299 3; 301 1; 303 1; 
 304 1; 305 1; 306 1; 307 3; 310 3; 
 314 1; 315 1; 316 2; 317 1; 319 3; 
 321 1; 322 1; 323 2; 325 1; 326 3; 
 327 2; 328 2; 335 1; 336 1; 337 1; 
 339 3; 340 2; 341 1; 342 1; 343 1; 
 345 1; 346 1; 347 1; 353 1; 356 1; 
 357 2; 358 1; 360 1; 364 1; 365 2; 
 369 1; 370 1; 371 3; 372 3; 373 3; 
 375 1; 376 1; 379 2; 381 1; 383 2; 
 386 1; 388 11; 389 1; 390 1; 391 1; 
 394 1; 396 1; 399 1; 400 2; 402 2; 
 404 1; 405 1; 408 2; 409 1; 410 1; 
 412 1; 415 2; 417 1; 418 2; 419 1; 
 422 5; 423 1; 426 2; 433 1; 435 1; 
 436 3; 438 2; 444 1; 451 1; 455 3; 
 457 1; 460 1; 462 1; 465 1; 469 1; 
 470 3; 471 1; 475 2; 477 1; 478 6; 
 480 1; 482 1; 483 1; 484 1; 485 2; 
 489 2; 490 1; 496 1; 500 1; 502 1; 
 503 1; 504 1; 506 1; 507 2; 508 2; 
 511 1; 512 2; 513 3; 514 2; 515 2; 
 519 2; 521 1; 522 1; 526 1; 531 2; 
 534 2; 537 2; 538 1; 541 3; 542 1; 
 543 2; 545 3; 546 3; 548 1; 549 1; 
 552 1; 553 1; 556 1; 557 1; 558 4; 
 560 1; 563 3; 564 4; 566 4; 567 3; 
 568 1; 569 1; 570 3; 571 2; 572 2; 
 575 1; 577 2; 581 2; 583 1; 586 2; 
 588 2; 589 1; 591 1; 594 1; 595 3; 
 598 1; 600 2; 

Name: M000997_A181013-101-xxx_NA_589333,06_TRUE_MDN35_FAME_Synephrine (3TMS)
Synon: MST N: Synephrine (3TMS)
Synon: RI: 589333,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A181013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A181013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000997_NA_correct
Synon: METB N: ()-Synephrine
Synon: METB N: (+/-)-Synephrine
Synon: METB N: 1-(4-hydroxyphenyl)-2-(methylamino)ethanol
Synon: METB N: 1-(4-Hydroxyphenyl)-2-(methylamino)-ethanol
Synon: METB N: 1-(4-hydroxyphenyl)-2-methylaminoethanol
Synon: METB N: 4-Hydroxy-alpha-(methylaminomethyl)benzyl alcohol
Synon: METB N: 4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol
Synon: METB N: beta-methylamino-alpha-(4-hydroxyphenyl)ethyl alcohol
Synon: METB N: Oxedrine
Synon: METB N: p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol
Synon: METB N: Sympatol
Synon: METB N: synephrine
Synon: METB N: Synephrine
Synon: METB CAS: 94-07-5
Synon: METB KEGG: C01869
Synon: METB InChI: InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
Synon: METB InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e5296bf4-bd64-4812-8e12-44d8a97a762d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H37NO2Si3
MW: 383,749
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1175
Num Peaks: 198
 70 3; 71 3; 72 10; 76 3; 77 7; 
 78 1; 81 1; 82 1; 83 2; 84 1; 
 85 2; 86 14; 87 3; 88 5; 89 5; 
 90 2; 91 10; 92 1; 93 1; 94 0; 
 95 3; 96 1; 97 1; 98 0; 99 1; 
 100 7; 101 4; 102 3; 103 5; 104 2; 
 105 4; 106 0; 107 1; 109 1; 110 0; 
 111 0; 112 0; 113 0; 114 2; 115 5; 
 116 1000; 117 124; 118 45; 119 7; 120 1; 
 121 2; 122 0; 123 1; 124 0; 125 0; 
 126 0; 127 0; 128 1; 129 1; 130 3; 
 131 8; 132 3; 133 13; 134 2; 135 8; 
 136 1; 137 1; 138 0; 139 0; 140 0; 
 141 0; 142 0; 143 1; 144 1; 145 2; 
 146 2; 150 2; 151 8; 152 1; 153 0; 
 154 0; 156 0; 157 0; 158 0; 159 1; 
 160 8; 161 6; 162 3; 163 11; 164 2; 
 165 2; 166 0; 167 0; 170 0; 172 0; 
 173 0; 174 2; 175 2; 176 2; 177 12; 
 178 4; 179 13; 180 2; 181 1; 184 0; 
 185 0; 186 0; 187 0; 188 1; 189 1; 
 190 1; 191 3; 192 5; 193 20; 194 4; 
 195 2; 196 0; 198 0; 200 0; 201 0; 
 202 0; 203 0; 204 2; 205 1; 206 3; 
 207 2; 208 1; 209 1; 210 0; 215 0; 
 216 0; 217 0; 218 1; 219 1; 220 3; 
 221 3; 222 1; 223 2; 224 0; 225 0; 
 227 0; 229 0; 231 0; 232 0; 233 0; 
 234 0; 235 1; 236 0; 237 6; 238 2; 
 239 1; 240 0; 242 0; 246 0; 247 0; 
 248 1; 249 1; 250 0; 251 8; 252 3; 
 253 1; 254 0; 255 0; 262 0; 263 0; 
 264 0; 265 2; 266 1; 267 49; 268 12; 
 269 5; 270 1; 271 0; 274 0; 277 0; 
 278 0; 279 1; 280 1; 281 1; 282 0; 
 286 0; 287 0; 289 0; 290 0; 292 0; 
 293 1; 294 2; 295 1; 296 0; 297 0; 
 352 0; 353 0; 354 0; 366 0; 367 0; 
 368 10; 369 4; 370 2; 371 0; 372 0; 
 382 0; 383 0; 384 0; 

Name: M000998_A181014-101-xxx_NA_643982,12_TRUE_MDN35_FAME_Benzoic acid, 2-amino-3-methoxy- (2TMS)
Synon: MST N: Benzoic acid, 2-amino-3-methoxy- (2TMS)
Synon: RI: 643982,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A181014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A181014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000998_NA_correct
Synon: METB N: 2-amino-3-methoxybenzoic acid
Synon: METB N: 2-Amino-3-methoxybenzoic acid
Synon: METB N: 2-Amino-3-Methoxybenzoic acid
Synon: METB N: 3-methoxyanthranilic acid
Synon: METB N: Benzoic acid, 2-amino-3-methoxy-
Synon: METB CAS: 3177-80-8
Synon: METB KEGG: C05831
Synon: METB InChI: InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
Synon: METB InChIKey: SXOPCLUOUFQBJV-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/af4553b2-09ad-4566-b60a-4627a0bf1ae3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H25NO3Si2
MW: 311,525
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1176
Num Peaks: 235
 70 62; 71 38; 72 69; 76 162; 77 339; 
 78 188; 79 185; 80 48; 81 61; 82 32; 
 83 103; 84 88; 85 51; 86 37; 87 42; 
 88 33; 89 172; 90 108; 91 289; 92 174; 
 93 219; 94 70; 95 100; 96 28; 97 23; 
 98 122; 99 30; 100 18; 101 17; 102 46; 
 103 138; 104 220; 105 176; 106 331; 107 185; 
 108 82; 109 97; 110 35; 111 35; 112 26; 
 113 11; 114 9; 115 89; 116 64; 117 96; 
 118 108; 119 196; 120 277; 121 153; 122 66; 
 123 30; 124 24; 125 12; 126 58; 127 15; 
 128 16; 129 12; 130 109; 131 154; 132 151; 
 133 774; 134 283; 135 222; 136 322; 137 134; 
 138 24; 139 14; 140 10; 141 51; 142 8; 
 143 20; 144 22; 145 19; 146 108; 150 208; 
 151 66; 152 24; 153 5; 154 10; 155 5; 
 156 5; 157 10; 158 18; 159 14; 160 53; 
 161 27; 162 89; 163 163; 164 395; 165 108; 
 166 39; 167 11; 168 4; 169 1; 170 4; 
 172 12; 173 6; 174 50; 175 27; 176 430; 
 177 79; 178 153; 179 97; 180 102; 181 29; 
 182 11; 183 5; 184 7; 185 8; 186 9; 
 187 4; 188 11; 189 22; 190 47; 191 389; 
 192 316; 193 101; 194 61; 195 33; 196 14; 
 198 5; 199 4; 201 2; 202 13; 203 4; 
 204 52; 205 21; 206 69; 207 157; 208 249; 
 209 57; 210 22; 211 60; 212 7; 213 4; 
 214 2; 215 3; 216 4; 218 13; 219 5; 
 220 39; 221 15; 222 131; 223 66; 224 53; 
 225 13; 226 5; 227 4; 228 1; 229 2; 
 233 11; 234 14; 235 7; 236 29; 237 14; 
 238 56; 239 30; 240 14; 241 6; 242 3; 
 243 3; 246 14; 247 14; 248 341; 249 200; 
 250 77; 251 42; 253 21; 254 9; 259 6; 
 261 5; 262 7; 263 20; 264 58; 266 146; 
 270 4; 271 3; 272 3; 273 4; 274 4; 
 276 6; 277 4; 278 5; 279 5; 286 5; 
 291 6; 293 5; 294 4; 295 47; 296 1000; 
 297 245; 299 25; 301 4; 305 3; 307 2; 
 308 0; 309 0; 310 20; 311 83; 312 20; 
 314 2; 317 2; 320 1; 330 2; 333 2; 
 335 1; 344 0; 345 0; 347 2; 348 3; 
 349 1; 350 0; 360 1; 361 0; 362 1; 
 363 1; 367 0; 368 1; 379 2; 411 1; 
 427 0; 448 0; 473 0; 491 0; 524 0; 
 525 0; 527 0; 530 0; 546 0; 565 0; 
 581 0; 583 0; 589 1; 597 0; 598 0; 

Name: M000992_A181015-101-xxx_NA_670706,5_TRUE_MDN35_FAME_Phenylalanine, N-acetyl- (1TMS)
Synon: MST N: Phenylalanine, N-acetyl- (1TMS)
Synon: RI: 670706,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A181015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A181015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000992_L-_correct
Synon: METB N: Acetyl-L-phenylalanine
Synon: METB N: Acetylphenylalanine
Synon: METB N: L-N-Acetylphenylalanine
Synon: METB N: N-acetyl-L-phenylalanine
Synon: METB N: N-Acetyl-L-Phenylalanine
Synon: METB N: N-Acetylphenylalanine
Synon: METB N: Phenylalanine, N-acetyl-
Synon: METB CAS: 2018-61-3
Synon: METB KEGG: C03519
Synon: METB InChI: InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
Synon: METB InChIKey: CBQJSKKFNMDLON-JTQLQIEISA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/55b2e428-8990-467b-ab2a-b5fb16d09ce2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H21NO3Si
MW: 279,407
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1177
Num Peaks: 191
 70 14; 71 9; 72 33; 76 105; 77 300; 
 78 77; 79 31; 80 6; 81 2; 82 2; 
 83 3; 84 6; 85 23; 86 53; 87 43; 
 88 13; 89 85; 90 41; 91 750; 92 100; 
 93 54; 94 6; 95 2; 96 1; 97 1; 
 98 3; 99 7; 100 21; 101 15; 102 87; 
 103 264; 104 368; 105 48; 106 4; 107 3; 
 108 1; 109 0; 110 1; 111 0; 112 1; 
 113 1; 114 7; 115 16; 116 165; 117 85; 
 118 119; 119 99; 120 1000; 121 96; 122 5; 
 123 2; 124 0; 125 0; 126 0; 127 1; 
 128 13; 129 15; 130 275; 131 156; 132 39; 
 133 12; 134 4; 135 113; 136 16; 137 7; 
 138 1; 139 0; 140 1; 141 1; 142 16; 
 143 7; 144 36; 145 53; 146 680; 150 2; 
 151 1; 152 0; 153 0; 154 0; 155 0; 
 156 1; 157 0; 158 8; 159 9; 160 11; 
 161 202; 162 140; 163 22; 164 2; 165 1; 
 166 0; 167 0; 168 0; 170 2; 171 0; 
 172 2; 173 6; 174 2; 175 2; 176 30; 
 177 32; 178 7; 179 2; 180 1; 181 1; 
 182 0; 183 0; 184 0; 185 0; 186 1; 
 187 1; 188 6; 189 11; 190 6; 191 2; 
 192 24; 193 9; 194 39; 195 15; 196 3; 
 197 1; 198 0; 200 0; 201 0; 202 1; 
 203 1; 204 6; 205 440; 206 81; 207 26; 
 208 4; 209 1; 210 0; 211 1; 212 0; 
 213 0; 214 0; 215 0; 216 0; 217 0; 
 218 8; 219 19; 220 390; 221 75; 222 37; 
 223 6; 224 1; 225 0; 226 0; 234 3; 
 235 3; 236 15; 237 5; 238 2; 239 0; 
 240 0; 246 0; 247 0; 248 0; 249 0; 
 250 0; 251 0; 252 0; 253 0; 254 0; 
 255 0; 256 0; 260 1; 261 1; 262 0; 
 263 1; 264 101; 265 21; 266 6; 267 1; 
 268 0; 269 0; 279 5; 280 1; 281 0; 
 282 0; 298 0; 299 0; 309 0; 315 0; 
 316 0; 317 0; 332 0; 402 0; 502 0; 
 588 0; 

Name: M000000_A181019-101-xxx_NA_611515,81_PRED_MDN35_FAME_Unknown#sst-cgl-068
Synon: MST N: Unknown#sst-cgl-068
Synon: RI: 611515,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A181019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A181019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/362af0e8-5772-43b9-b2ed-b375851734c9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1178
Num Peaks: 96
 77 172; 78 21; 79 10; 80 7; 86 7; 
 91 19; 92 4; 93 10; 94 10; 95 7; 
 96 6; 100 59; 108 9; 110 60; 112 19; 
 136 11; 139 31; 156 40; 166 21; 168 6; 
 172 13; 173 223; 174 39; 180 4; 184 188; 
 186 11; 196 9; 198 12; 200 22; 210 2; 
 212 43; 214 19; 226 6; 228 1000; 249 4; 
 251 3; 265 740; 266 135; 267 46; 268 7; 
 276 2; 280 4; 282 2; 284 2; 287 5; 
 288 3; 290 2; 302 30; 312 1; 314 3; 
 325 1; 326 1; 330 41; 338 1; 339 3; 
 352 2; 355 130; 356 31; 368 2; 370 1; 
 378 1; 382 34; 383 11; 384 6; 397 1; 
 399 1; 400 1; 413 1; 449 1; 456 1; 
 457 9; 463 1; 465 2; 469 1; 470 2; 
 475 1; 476 1; 478 1; 487 1; 488 1; 
 489 1; 493 1; 501 1; 502 1; 505 1; 
 506 1; 511 1; 515 1; 519 1; 528 2; 
 529 1; 537 1; 540 1; 541 1; 559 1; 
 566 1; 

Name: M000118_A182001-101-xxx_NA_633587,31_TRUE_MDN35_FAME_Cinnamic acid, 2-hydroxy-, trans- (2TMS)
Synon: MST N: Cinnamic acid, 2-hydroxy-, trans- (2TMS)
Synon: RI: 633587,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A182001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182001-101-xxx_
Synon: MST SEL MASS: 293|308|161|219|209
Synon: METB: M000118_E-_preferred
Synon: METB N: (2E)-3-(2-hydroxyphenyl)-2-propenoic acid
Synon: METB N: (2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID
Synon: METB N: (2E)-3-(2-hydroxyphenyl)prop-2-enoic acid
Synon: METB N: (E)-2-hydroxycinnamic acid
Synon: METB N: (E)-3-(2-hydroxyphenyl)-2-propenoic acid
Synon: METB N: (E)-o-hydroxycinnamic acid
Synon: METB N: 2-Coumarate
Synon: METB N: 2-Coumaric acid
Synon: METB N: 2-Hydroxycinnamic acid
Synon: METB N: 2-Propenoic acid, 3-(2-hydroxyphenyl)-
Synon: METB N: Cinnamic acid, 2-hydroxy-
Synon: METB N: Coumaric acid, o-
Synon: METB N: o-Coumaric acid
Synon: METB N: o-hydroxy-trans-cinnamic acid
Synon: METB N: trans-2-coumaric acid
Synon: METB N: trans-2-Hydroxycinnamate
Synon: METB N: trans-2-hydroxycinnamic acid
Synon: METB N: trans-2-Hydroxycinnamic acid
Synon: METB N: trans-o-hydroxycinnamic acid
Synon: METB CAS: 614-60-8
Synon: METB KEGG: C01772
Synon: METB MAPMAN: 2-Coumarate
Synon: METB InChI: InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
Synon: METB InChIKey: PMOWTIHVNWZYFI-AATRIKPKSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a61b960e-70d3-4cd8-91e1-914237b8d2c6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H24O3Si2
MW: 308,521
CAS#: NA
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1186
Num Peaks: 150
 70 25; 71 31; 72 127; 76 93; 77 128; 
 78 26; 79 31; 80 8; 81 14; 82 9; 
 83 51; 84 13; 85 62; 86 14; 87 43; 
 88 29; 89 263; 90 173; 91 272; 92 37; 
 93 24; 94 7; 95 19; 96 8; 97 28; 
 98 9; 99 19; 100 6; 101 89; 102 89; 
 103 101; 104 25; 105 83; 106 14; 107 15; 
 108 5; 109 11; 110 16; 111 9; 113 15; 
 114 15; 115 280; 116 69; 117 82; 118 399; 
 119 77; 120 22; 121 38; 122 7; 123 8; 
 127 9; 128 15; 129 25; 130 12; 131 120; 
 132 27; 133 211; 134 41; 135 340; 136 44; 
 137 27; 139 35; 140 5; 141 6; 142 6; 
 143 17; 144 51; 145 92; 146 174; 150 54; 
 151 56; 152 9; 153 5; 157 7; 158 4; 
 159 74; 160 24; 161 1000; 162 154; 163 86; 
 164 21; 165 10; 166 14; 167 5; 171 6; 
 173 13; 174 10; 175 244; 176 53; 177 88; 
 178 17; 179 71; 180 13; 181 34; 182 7; 
 183 5; 185 6; 187 7; 189 18; 190 436; 
 191 86; 192 70; 193 18; 195 15; 201 10; 
 202 6; 203 23; 204 6; 205 38; 206 9; 
 207 10; 209 87; 210 20; 211 9; 215 6; 
 216 6; 217 26; 218 14; 219 514; 220 116; 
 221 38; 222 8; 223 6; 225 7; 233 8; 
 234 4; 235 34; 236 12; 237 8; 238 4; 
 245 4; 247 5; 249 27; 250 10; 251 37; 
 252 9; 253 6; 265 29; 266 11; 267 5; 
 292 13; 293 912; 294 260; 295 100; 296 17; 
 307 36; 308 707; 309 197; 310 75; 311 13; 

Name: M000028_A182002-101-xxx_NA_572079,81_PRED_MDN35_FAME_Ornithine (4TMS)
Synon: MST N: Ornithine (4TMS)
Synon: RI: 572079,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A182002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182002-101-xxx_
Synon: MST SEL MASS: 142|174|420|200|258
Synon: METB: M000028_L-_preferred
Synon: METB N: (2S)-2,5-diaminopentanoic acid
Synon: METB N: (S)-2,5-Diaminopentanoate
Synon: METB N: (S)-2,5-Diaminopentanoic acid
Synon: METB N: (S)-2,5-diaminovaleric acid
Synon: METB N: (S)-ornithine
Synon: METB N: L-ornithine
Synon: METB N: Ornithine
Synon: METB N: Ornithine, L-
Synon: METB N: Pentanoic acid, 2,5-diamino-, L-
Synon: METB N: Valeric acid, 2,5-diamino-, L-
Synon: METB CAS: 70-26-8
Synon: METB KEGG: C00077
Synon: METB MAPMAN: Ornithine
Synon: METB InChI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
Synon: METB InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c84115f9-1189-426f-bd11-baaf6b9bb3fe.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H44N2O2Si4
MW: 420,886
CAS#: NA
Comment: consensus spectrum of 15 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1187
Num Peaks: 134
 70 25; 71 11; 72 33; 76 9; 77 16; 
 80 4; 82 4; 83 5; 84 9; 85 12; 
 86 145; 87 20; 88 9; 89 15; 90 8; 
 96 5; 97 5; 98 16; 99 15; 100 133; 
 101 26; 102 75; 103 33; 104 6; 110 12; 
 111 4; 112 25; 113 14; 114 44; 115 31; 
 116 24; 117 25; 118 7; 119 7; 124 4; 
 125 3; 126 26; 127 20; 128 77; 129 36; 
 130 72; 131 40; 132 34; 133 52; 134 10; 
 135 5; 139 4; 140 19; 141 20; 142 1000; 
 143 168; 144 74; 145 12; 146 50; 152 8; 
 153 5; 154 9; 155 4; 156 6; 157 4; 
 158 12; 159 14; 160 18; 161 7; 162 5; 
 163 5; 168 5; 169 12; 170 8; 172 62; 
 173 17; 174 483; 175 99; 176 56; 177 10; 
 178 2; 184 3; 186 20; 187 16; 188 14; 
 189 28; 190 9; 191 20; 192 4; 198 5; 
 200 108; 201 25; 202 19; 203 12; 204 28; 
 205 8; 206 4; 212 3; 213 5; 214 66; 
 215 21; 216 66; 217 37; 218 38; 219 10; 
 220 10; 221 5; 226 4; 227 3; 228 3; 
 229 3; 230 6; 231 5; 232 7; 233 5; 
 241 11; 242 8; 243 5; 244 13; 245 4; 
 246 4; 258 46; 259 48; 260 19; 261 7; 
 287 6; 303 11; 304 5; 305 8; 315 10; 
 316 7; 317 4; 330 17; 331 7; 405 8; 
 420 47; 421 22; 422 11; 423 4; 

Name: M000608_A182003-101-xxx_NA_597989,19_TRUE_MDN35_FAME_Isocitric acid (4TMS)
Synon: MST N: Isocitric acid (4TMS)
Synon: RI: 597989,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A182003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182003-101-xxx_
Synon: MST SEL MASS: 245|319|390|83
Synon: METB: M000608_DL_correct
Synon: METB N: (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid
Synon: METB N: 1-hydroxypropane-1,2,3-tricarboxylic acid
Synon: METB N: 1-Hydroxypropane-1,2,3-tricarboxylic acid
Synon: METB N: 1-Hydroxytricarballylic acid
Synon: METB N: 3-carboxy-2,3-dideoxy-L-threo-pentaric acid
Synon: METB N: D(s)-(+)-threo-isocitric acid
Synon: METB N: DL-Isocitric acid
Synon: METB N: DL-Isocitric acid trisodium salt
Synon: METB N: D-threo-isocitric acid
Synon: METB N: Isocitrate
Synon: METB N: isocitric acid
Synon: METB N: Isocitric acid
Synon: METB N: ISOCITRIC ACID
Synon: METB CAS: 320-77-4
Synon: METB KEGG: C00311
Synon: METB MAPMAN: Isocitrate
Synon: METB InChI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
Synon: METB InChIKey: ODBLHEXUDAPZAU-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Tricarboxylic)
Synon: METB: M000608_threo-D_rare
Synon: METB N: (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid
Synon: METB N: 1-hydroxypropane-1,2,3-tricarboxylic acid
Synon: METB N: 1-Hydroxypropane-1,2,3-tricarboxylic acid
Synon: METB N: 1-Hydroxytricarballylic acid
Synon: METB N: 3-carboxy-2,3-dideoxy-L-threo-pentaric acid
Synon: METB N: D(s)-(+)-threo-isocitric acid
Synon: METB N: DL-Isocitric acid
Synon: METB N: DL-Isocitric acid trisodium salt
Synon: METB N: D-threo-isocitric acid
Synon: METB N: Isocitrate
Synon: METB N: isocitric acid
Synon: METB N: Isocitric acid
Synon: METB N: ISOCITRIC ACID
Synon: METB CAS: 6061-97-8
Synon: METB KEGG: C00311
Synon: METB MAPMAN: Isocitrate
Synon: METB InChI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1
Synon: METB InChIKey: ODBLHEXUDAPZAU-ZAFYKAAXSA-N
Synon: METB CLASS: Acid (Tricarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b3caa3f7-99d7-46d8-b00c-f47fbb38f69f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H40O7Si4
MW: 480,848
CAS#: NA
Comment: consensus spectrum of 18 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1188
Num Peaks: 192
 70 27; 71 33; 72 255; 76 66; 77 88; 
 81 20; 82 19; 83 505; 84 43; 85 51; 
 86 14; 87 31; 88 22; 89 24; 93 19; 
 95 118; 96 12; 97 25; 98 11; 99 51; 
 100 16; 101 50; 102 30; 103 68; 104 11; 
 105 21; 110 9; 111 21; 112 11; 113 120; 
 114 20; 115 53; 116 104; 117 140; 118 19; 
 119 47; 120 8; 125 6; 127 25; 128 47; 
 129 263; 130 41; 131 195; 132 41; 133 449; 
 134 63; 135 49; 136 5; 139 39; 140 12; 
 141 35; 142 13; 143 222; 144 28; 145 27; 
 146 10; 150 51; 151 25; 155 50; 156 89; 
 157 153; 158 24; 159 20; 161 27; 162 13; 
 163 18; 164 5; 169 32; 170 6; 171 38; 
 172 8; 173 21; 174 7; 175 8; 177 43; 
 178 9; 179 6; 183 20; 184 7; 185 49; 
 186 7; 187 11; 189 37; 190 17; 191 138; 
 192 25; 193 17; 201 14; 202 6; 203 52; 
 204 167; 205 59; 206 19; 207 39; 208 9; 
 209 5; 211 189; 212 35; 213 88; 214 14; 
 215 32; 216 12; 217 131; 218 28; 219 25; 
 220 9; 221 136; 222 31; 223 18; 229 30; 
 230 14; 231 35; 232 8; 233 5; 243 10; 
 244 9; 245 845; 246 259; 247 101; 248 20; 
 249 5; 257 22; 258 8; 259 41; 260 11; 
 261 9; 265 18; 266 6; 267 4; 271 5; 
 272 37; 273 1000; 274 240; 275 106; 276 17; 
 277 5; 285 89; 286 20; 287 21; 288 4; 
 289 3; 291 9; 292 6; 293 3; 301 13; 
 302 4; 303 43; 304 15; 305 78; 306 23; 
 307 12; 308 3; 318 20; 319 338; 320 133; 
 321 62; 322 16; 323 5; 331 6; 333 8; 
 334 9; 335 5; 346 6; 347 207; 348 71; 
 349 36; 350 9; 351 3; 361 2; 362 14; 
 363 124; 364 43; 365 21; 366 5; 373 4; 
 374 11; 375 249; 376 85; 377 45; 378 10; 
 379 4; 390 31; 391 13; 392 6; 464 7; 
 465 101; 466 50; 467 27; 468 9; 480 10; 
 481 4; 482 2; 

Name: M000069_A182004-101-xxx_NA_594326,44_PRED_MDN35_FAME_Citric acid (4TMS)
Synon: MST N: Citric acid (4TMS)
Synon: RI: 594326,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A182004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182004-101-xxx_
Synon: MST SEL MASS: 273|375|211|183|257
Synon: METB: M000069_no_correct
Synon: METB N: 2-Hydroxy-1,2,3-propanetricarboxylic acid
Synon: METB N: 2-hydroxypropane-1,2,3-tricarboxylic acid
Synon: METB N: 2-Hydroxypropane-1,2,3-tricarboxylic acid
Synon: METB N: 2-Hydroxytricarballylic acid
Synon: METB N: citric acid
Synon: METB N: Citric acid
Synon: METB N: Citronensaeure
Synon: METB N: H3cit
Synon: METB CAS: 77-92-9
Synon: METB KEGG: C00158
Synon: METB MAPMAN: citrate
Synon: METB InChI: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Synon: METB InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Tricarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5cb91881-3359-4fbb-a8e4-dd2f007f01ba.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H40O7Si4
MW: 480,848
CAS#: NA
Comment: consensus spectrum of 23 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1189
Num Peaks: 129
 70 17; 71 15; 76 34; 77 36; 83 8; 
 85 15; 87 11; 88 9; 89 16; 95 24; 
 97 25; 99 62; 101 18; 103 27; 104 9; 
 105 14; 111 36; 113 13; 115 71; 116 35; 
 117 57; 118 9; 119 27; 127 7; 129 124; 
 130 18; 131 109; 132 21; 133 208; 134 33; 
 135 29; 139 22; 141 35; 142 8; 143 73; 
 144 10; 145 12; 150 32; 151 21; 155 6; 
 157 27; 159 11; 161 10; 163 26; 164 8; 
 169 19; 171 25; 173 14; 175 8; 177 9; 
 183 202; 184 31; 185 53; 186 8; 187 6; 
 189 21; 190 21; 191 23; 192 9; 193 6; 
 201 15; 204 13; 205 14; 207 35; 208 8; 
 211 243; 212 39; 213 42; 214 8; 215 39; 
 216 10; 217 64; 218 12; 219 11; 221 108; 
 222 31; 223 17; 229 36; 230 10; 231 65; 
 232 14; 233 8; 241 6; 243 7; 244 8; 
 245 11; 257 134; 258 30; 259 29; 260 7; 
 273 1000; 274 251; 275 113; 276 19; 277 5; 
 285 40; 286 11; 287 14; 291 6; 301 21; 
 302 6; 303 28; 304 9; 305 70; 306 21; 
 307 13; 319 19; 320 6; 321 4; 331 10; 
 333 17; 334 7; 347 231; 348 70; 349 40; 
 350 9; 363 162; 364 49; 365 25; 366 6; 
 375 188; 376 58; 377 32; 378 7; 421 5; 
 465 68; 466 31; 467 17; 468 6; 

Name: M000000_A182005-101-xxx_NA_614869,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 614869,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A182005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182005-101-xxx_
Synon: MST SEL MASS: 174|217|204|86|100
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b9c50c7a-bf1e-40c7-9d8d-e41d4d9dd5ce.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1190
Num Peaks: 124
 70 4; 71 43; 72 80; 76 30; 77 24; 
 78 6; 79 9; 80 4; 82 2; 85 34; 
 86 228; 87 26; 88 15; 90 6; 96 7; 
 97 4; 98 2; 99 15; 100 107; 101 41; 
 102 30; 103 60; 104 9; 107 2; 112 6; 
 113 6; 114 13; 115 17; 116 101; 117 64; 
 118 9; 119 22; 120 4; 127 2; 128 45; 
 129 123; 130 54; 131 50; 132 15; 133 80; 
 134 7; 135 7; 138 2; 141 11; 142 4; 
 143 30; 144 9; 146 7; 150 6; 151 6; 
 152 6; 154 4; 157 9; 158 9; 159 4; 
 160 6; 170 9; 172 11; 173 4; 174 1000; 
 175 178; 176 77; 177 4; 181 2; 183 4; 
 185 2; 188 6; 189 9; 190 6; 191 4; 
 200 7; 202 7; 203 9; 204 30; 205 13; 
 206 4; 207 4; 211 9; 213 2; 215 2; 
 217 52; 218 13; 219 2; 221 9; 222 2; 
 231 4; 246 2; 247 2; 248 2; 257 11; 
 258 2; 262 6; 269 6; 270 4; 273 32; 
 274 4; 284 4; 285 4; 291 7; 292 4; 
 293 4; 298 2; 299 2; 303 2; 305 7; 
 306 7; 307 6; 319 4; 345 4; 347 7; 
 348 2; 351 2; 363 2; 365 2; 375 4; 
 392 2; 406 6; 407 4; 408 2; 414 2; 
 437 2; 490 2; 507 2; 566 2; 

Name: M000294_A182006-101-xxx_NA_659841,12_TRUE_MDN35_FAME_Hypoxanthine (2TMS)
Synon: MST N: Hypoxanthine (2TMS)
Synon: RI: 659841,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A182006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182006-101-xxx_
Synon: MST SEL MASS: 265|280|193|238|249
Synon: METB: M000294_no_correct
Synon: METB N: 6-Hydroxypurine
Synon: METB N: Hypoxanthine
Synon: METB N: Purine-6-ol, 9H-
Synon: METB CAS: 68-94-0
Synon: METB KEGG: C00262
Synon: METB MAPMAN: Hypoxanthine
Synon: METB InChI: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
Synon: METB InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
Synon: METB CLASS: Purine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4b4572d6-6baf-4811-b26e-966a80351196.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H20N4OSi2
MW: 280,474
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1191
Num Peaks: 164
 70 82; 71 35; 72 123; 76 12; 77 43; 
 78 10; 79 15; 80 9; 81 10; 82 8; 
 83 18; 84 231; 85 77; 86 41; 87 11; 
 88 4; 89 5; 90 4; 91 5; 92 10; 
 93 29; 94 10; 95 40; 96 19; 97 15; 
 98 33; 99 36; 100 72; 101 14; 102 7; 
 103 7; 104 2; 105 6; 106 4; 107 6; 
 108 5; 109 7; 110 28; 111 57; 112 25; 
 113 10; 114 6; 115 8; 116 5; 117 12; 
 118 4; 119 9; 120 3; 121 4; 122 6; 
 123 30; 124 19; 125 85; 126 16; 127 5; 
 128 11; 129 4; 130 7; 131 49; 132 15; 
 133 18; 134 5; 135 5; 136 7; 137 7; 
 138 24; 139 21; 140 7; 141 5; 142 7; 
 143 6; 144 4; 145 2; 150 14; 151 8; 
 152 25; 153 16; 154 6; 155 5; 156 6; 
 157 7; 158 60; 159 14; 160 6; 161 2; 
 162 2; 163 6; 164 6; 165 20; 166 73; 
 167 14; 168 7; 169 5; 170 8; 171 9; 
 172 74; 173 32; 174 9; 175 5; 176 2; 
 177 15; 178 5; 179 9; 180 26; 181 67; 
 182 14; 183 7; 184 3; 185 2; 191 23; 
 192 22; 193 83; 194 15; 195 8; 196 3; 
 197 12; 198 4; 199 2; 205 6; 206 125; 
 207 67; 208 30; 209 8; 210 4; 211 14; 
 212 5; 213 3; 221 3; 222 15; 223 15; 
 224 10; 225 4; 226 2; 235 10; 236 6; 
 237 6; 238 36; 239 18; 240 6; 241 2; 
 249 23; 250 7; 251 5; 252 4; 253 2; 
 263 3; 264 12; 265 1000; 266 236; 267 96; 
 268 15; 269 3; 271 2; 272 2; 273 2; 
 274 2; 275 2; 276 2; 279 33; 280 372; 
 281 91; 282 35; 283 6; 284 2; 

Name: M000000_A182007-101-xxx_NA_613160,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 613160,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A182007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182007-101-xxx_
Synon: MST SEL MASS: 292|333|117|219|305
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e6cc67f2-b347-42db-96cc-5bd416877063.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1192
Num Peaks: 25
 71 21; 90 17; 92 9; 117 1000; 118 104; 
 199 27; 217 134; 219 202; 220 65; 271 55; 
 272 18; 277 66; 278 20; 292 391; 293 118; 
 294 56; 295 15; 333 332; 334 106; 335 57; 
 345 45; 346 19; 423 43; 424 12; 425 11; 

Name: M000606_A182009-101-xxx_NA_612312,12_PRED_MDN35_FAME_similar to Fructose Derivate
Synon: MST N: similar to Fructose Derivate
Synon: RI: 612312,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A182009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182009-101-xxx_
Synon: MST SEL MASS: 437
Synon: METB: M000606_D-_preferred
Synon: METB N: D-(&#8722;)-Fructose
Synon: METB N: D(-)Fructose
Synon: METB N: D-(-)Fructose
Synon: METB N: D-(-)-Fructose
Synon: METB N: D-fructopyranose
Synon: METB N: D-Levulose
Synon: METB N: Fructofuranose
Synon: METB N: Fructose
Synon: METB CAS: 57-48-7
Synon: METB KEGG: C00095
Synon: METB MAPMAN: fructose
Synon: METB InChI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1
Synon: METB InChIKey: LKDRXBCSQODPBY-VRPWFDPXSA-N
Synon: METB CLASS: Sugar (Hexose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/afba1b8e-a842-41dd-910c-5b4ca7648d60.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C21H52O6Si5
MW: 541,062
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1193
Num Peaks: 145
 70 4; 71 4; 76 6; 77 3; 81 4; 
 83 2; 85 5; 87 4; 88 6; 89 11; 
 97 1; 99 6; 101 61; 102 13; 103 104; 
 104 8; 105 5; 109 2; 111 2; 113 7; 
 114 1; 115 8; 116 32; 117 52; 118 6; 
 119 8; 125 2; 127 6; 129 103; 130 14; 
 131 46; 132 4; 133 95; 134 11; 135 8; 
 140 2; 141 15; 142 7; 143 39; 144 4; 
 145 8; 150 6; 151 3; 155 4; 157 32; 
 158 4; 159 5; 160 1; 161 6; 162 1; 
 163 5; 169 16; 171 2; 173 3; 175 7; 
 176 1; 177 7; 178 1; 183 1; 185 2; 
 187 4; 189 86; 190 19; 191 67; 192 12; 
 193 6; 199 3; 201 7; 203 10; 204 1000; 
 205 257; 206 97; 207 26; 208 4; 209 1; 
 215 32; 216 3; 217 794; 218 150; 219 82; 
 220 13; 221 33; 222 7; 223 4; 227 1; 
 229 13; 230 25; 231 42; 232 9; 233 4; 
 243 16; 244 4; 245 4; 247 4; 255 2; 
 257 54; 258 11; 259 6; 263 2; 265 16; 
 267 2; 271 10; 272 2; 277 5; 278 2; 
 279 1; 289 2; 291 20; 292 58; 293 47; 
 294 15; 295 5; 296 1; 303 20; 304 6; 
 305 40; 306 16; 307 8; 308 2; 317 6; 
 318 3; 319 60; 320 18; 321 26; 322 7; 
 323 3; 331 4; 345 12; 347 22; 348 6; 
 349 6; 361 14; 362 5; 363 3; 367 7; 
 368 2; 369 1; 405 2; 435 15; 436 6; 
 437 325; 438 120; 439 64; 440 16; 441 6; 

Name: M000609_A182011-101-xxx_NA_620606,38_PRED_MDN35_FAME_Pentadecanoic acid methyl ester, n-
Synon: MST N: Pentadecanoic acid methyl ester, n-
Synon: RI: 620606,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A182011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182011-101-xxx_
Synon: MST SEL MASS: 256|213|74|87|143
Synon: METB: M000609_n-_preferred
Synon: METB N: Pentadecanoic acid methyl ester
Synon: METB N: Pentadecanoic acid methyl ester, n-
Synon: METB CAS: 7132-64-1
Synon: METB InChI: InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h3-15H2,1-2H3
Synon: METB InChIKey: XIUXKAZJZFLLDQ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/512fe03e-2716-4499-a925-0701b34451b5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H32O2
MW: 256,425
CAS#: 7132-64-1
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1194
Num Peaks: 56
 70 31; 71 76; 76 14; 79 17; 80 3; 
 81 30; 82 15; 83 108; 84 46; 85 34; 
 87 1000; 88 83; 93 9; 94 3; 95 22; 
 96 11; 97 81; 98 40; 99 9; 101 93; 
 102 10; 107 7; 109 12; 110 4; 111 25; 
 112 9; 113 4; 115 35; 116 11; 121 7; 
 123 7; 125 15; 127 3; 129 96; 130 18; 
 135 6; 139 7; 143 248; 144 25; 153 4; 
 157 83; 158 9; 171 51; 172 6; 182 3; 
 185 49; 199 74; 200 11; 213 157; 214 23; 
 225 73; 226 14; 227 37; 228 6; 256 67; 
 257 11; 

Name: M000321_A182012-101-xxx_NA_585464,62_TRUE_MDN35_FAME_Galactopyranoside, 1-O-methyl-, alpha- (4TMS)
Synon: MST N: Galactopyranoside, 1-O-methyl-, alpha- (4TMS)
Synon: RI: 585464,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A182012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182012-101-xxx_
Synon: MST SEL MASS: 133|204|377|231|290
Synon: METB: M000321_NA_correct
Synon: METB N: 1-O-Methyl-alpha-D-galactoside
Synon: METB N: alpha-D-Galactopyranoside, methyl (9CI)
Synon: METB N: alpha-methyl D-galactopyranoside
Synon: METB N: alpha-methyl D-galactoside
Synon: METB N: ALPHA-METHYL-D-GALACTOSIDE
Synon: METB N: alpha-methylgalactoside
Synon: METB N: Galactopyranoside, 1-O-methyl-, alpha-D-
Synon: METB N: Me-alpha-Gal
Synon: METB N: methyl alpha-D-galactopyranoside
Synon: METB N: methyl alpha-D-galactoside
Synon: METB N: Methyl-alpha-D-galactopyranoside
Synon: METB N: Methyl-alpha-D-galactoside
Synon: METB CAS: 3396-99-4
Synon: METB KEGG: C03619
Synon: METB MAPMAN: 1-O-Methyl-alpha-galactoside
Synon: METB InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1
Synon: METB InChIKey: HOVAGTYPODGVJG-PZRMXXKTSA-N
Synon: METB CLASS: Sugar (O-Methyl)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f5c7fab2-95ea-4d5c-8a7e-4e7950eac88f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H46O6Si4
MW: 482,907
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1195
Num Peaks: 193
 70 5; 71 30; 76 8; 77 5; 78 1; 
 79 2; 80 1; 81 19; 82 2; 83 6; 
 84 2; 85 16; 86 3; 87 13; 89 111; 
 90 9; 91 6; 94 1; 95 2; 97 5; 
 98 2; 99 13; 101 41; 102 9; 103 139; 
 104 13; 105 12; 106 1; 107 1; 109 5; 
 111 10; 112 2; 113 12; 114 2; 115 17; 
 116 61; 117 118; 118 12; 119 18; 120 2; 
 121 2; 125 2; 126 1; 127 7; 129 237; 
 130 36; 131 92; 133 530; 134 58; 135 29; 
 136 3; 137 1; 139 2; 141 6; 142 7; 
 143 58; 144 9; 145 14; 146 45; 150 6; 
 151 4; 153 4; 155 14; 156 4; 157 24; 
 159 36; 160 5; 161 8; 163 23; 164 4; 
 165 2; 167 1; 169 30; 170 5; 171 8; 
 172 2; 173 6; 174 2; 175 11; 176 2; 
 177 7; 178 1; 179 1; 181 1; 182 1; 
 183 4; 185 8; 186 1; 187 4; 189 60; 
 190 26; 191 67; 192 11; 193 6; 194 1; 
 197 2; 199 2; 201 4; 204 1000; 205 254; 
 206 108; 207 31; 208 6; 209 2; 210 1; 
 211 2; 213 3; 215 7; 217 362; 218 84; 
 219 41; 220 8; 221 14; 222 3; 223 2; 
 227 2; 229 6; 230 6; 231 27; 232 6; 
 233 10; 234 6; 235 2; 236 1; 237 1; 
 241 2; 242 4; 243 42; 244 10; 245 11; 
 246 3; 247 20; 248 4; 249 4; 250 1; 
 255 2; 257 4; 258 1; 259 5; 260 14; 
 261 6; 262 2; 263 2; 265 6; 266 1; 
 267 1; 271 7; 272 2; 273 9; 274 2; 
 275 2; 285 0; 287 5; 288 1; 289 2; 
 290 16; 291 15; 292 5; 293 2; 303 5; 
 304 2; 305 30; 306 11; 307 5; 308 1; 
 317 13; 318 5; 319 9; 320 3; 321 3; 
 322 1; 331 5; 332 4; 333 5; 334 2; 
 335 6; 336 2; 337 1; 345 4; 346 2; 
 347 2; 348 1; 349 1; 361 16; 362 5; 
 363 4; 364 1; 376 0; 377 6; 378 2; 
 379 1; 407 1; 435 1; 

Name: M000236_A182013-101-xxx_NA_613285,81_PRED_MDN35_FAME_Glucose, 3-O-methyl- (1MEOX) (4TMS)
Synon: MST N: Glucose, 3-O-methyl- (1MEOX) (4TMS)
Synon: RI: 613285,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A182013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182013-101-xxx_
Synon: MST SEL MASS: 261|205|160|219|247
Synon: METB: M000236_D-_preferred
Synon: METB N: Glucose, 3-O-methyl-
Synon: METB KEGG: C01295
Synon: METB MAPMAN: 3-O-Methylglucose
Synon: METB InChI: InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1
Synon: METB InChIKey: RMTFNDVZYPHUEF-XZBKPIIZSA-N
Synon: METB CLASS: Sugar (O-Methyl)
Synon: METB: M000236_DL-_correct
Synon: METB N: Glucose, 3-O-methyl-
Synon: METB KEGG: C01295
Synon: METB MAPMAN: 3-O-Methylglucose
Synon: METB InChI: InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4?,5-,6+,7+/m0/s1
Synon: METB InChIKey: RMTFNDVZYPHUEF-XCXKOOTESA-N
Synon: METB CLASS: Sugar (O-Methyl)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/838863b5-4c30-409b-b88a-5b61a541e22b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C20H49NO6Si4
MW: 511,949
CAS#: 56196-03-3
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1196
Num Peaks: 222
 71 61; 76 18; 77 19; 78 3; 79 6; 
 80 4; 82 39; 83 23; 84 21; 85 36; 
 86 31; 87 23; 89 588; 90 46; 91 30; 
 92 2; 94 1; 95 1; 96 4; 97 8; 
 99 126; 100 68; 101 93; 103 626; 104 57; 
 105 175; 106 18; 107 7; 108 1; 110 8; 
 111 14; 112 17; 113 15; 114 54; 116 385; 
 118 49; 119 46; 120 4; 121 9; 122 1; 
 124 1; 125 2; 126 7; 127 10; 129 300; 
 131 266; 133 279; 134 33; 135 20; 136 1; 
 138 3; 140 5; 141 3; 142 22; 143 36; 
 144 15; 150 10; 151 4; 152 4; 153 1; 
 154 4; 155 5; 157 642; 158 102; 160 906; 
 161 150; 162 44; 163 52; 164 7; 165 5; 
 166 2; 168 8; 169 7; 171 43; 172 18; 
 173 51; 174 14; 175 18; 176 27; 177 52; 
 178 9; 179 5; 180 4; 181 1; 182 4; 
 183 2; 184 3; 186 31; 187 6; 189 129; 
 190 23; 191 50; 192 7; 193 6; 194 1; 
 196 3; 198 7; 199 1; 201 42; 202 11; 
 203 5; 205 1000; 206 259; 207 129; 208 16; 
 209 4; 210 8; 211 4; 212 3; 214 6; 
 217 484; 219 486; 220 78; 221 45; 222 6; 
 223 3; 226 1; 228 3; 229 19; 230 8; 
 231 8; 233 50; 234 16; 235 5; 236 2; 
 237 1; 240 5; 242 9; 244 55; 245 13; 
 247 141; 248 27; 249 12; 250 2; 254 2; 
 256 9; 257 3; 258 2; 261 551; 262 122; 
 263 52; 264 8; 265 3; 269 16; 270 6; 
 271 3; 272 3; 274 17; 275 5; 277 21; 
 278 6; 279 3; 280 1; 284 2; 285 5; 
 286 3; 287 2; 288 1; 291 29; 292 8; 
 293 7; 294 2; 300 11; 301 3; 302 2; 
 303 1; 306 36; 307 35; 308 10; 309 5; 
 310 1; 316 9; 317 3; 318 7; 319 5; 
 320 2; 321 2; 328 1; 330 3; 331 2; 
 332 2; 333 1; 334 1; 335 2; 343 10; 
 344 8; 345 5; 346 2; 348 1; 351 14; 
 352 3; 353 2; 358 2; 359 1; 360 1; 
 362 2; 365 7; 366 2; 367 1; 370 1; 
 374 11; 375 4; 376 9; 377 3; 378 1; 
 390 5; 391 2; 392 1; 406 5; 407 1; 
 408 12; 409 3; 410 2; 420 2; 421 1; 
 448 1; 464 1; 465 2; 466 1; 480 1; 
 496 2; 497 1; 

Name: M000000_A182014-101-xxx_NA_619056,31_PRED_MDN35_FAME_NA182014 (classified unknown)
Synon: MST N: NA182014 (classified unknown)
Synon: RI: 619056,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A182014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182014-101-xxx_
Synon: MST SEL MASS: 297|223|267|179|385
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/eae9eefd-56f8-4965-a724-6c3db0943c42.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1197
Num Peaks: 130
 72 45; 76 17; 77 32; 78 4; 81 5; 
 82 4; 83 36; 84 90; 87 10; 88 8; 
 89 134; 90 12; 91 33; 93 12; 96 8; 
 99 5; 100 17; 101 29; 102 7; 103 190; 
 104 21; 105 15; 108 3; 109 3; 111 11; 
 113 34; 114 7; 115 30; 116 22; 117 231; 
 118 25; 119 32; 121 10; 128 16; 129 71; 
 130 7; 131 76; 132 12; 133 138; 134 16; 
 135 23; 136 8; 137 8; 143 40; 144 7; 
 145 6; 150 23; 151 11; 156 45; 157 9; 
 158 6; 159 24; 160 9; 162 10; 163 37; 
 164 6; 165 12; 166 5; 168 5; 169 7; 
 170 24; 171 9; 173 20; 175 6; 177 30; 
 178 7; 179 70; 180 11; 181 3; 182 8; 
 184 7; 189 28; 190 17; 191 75; 192 66; 
 193 67; 194 83; 195 12; 196 5; 198 17; 
 202 10; 203 39; 204 55; 205 18; 206 8; 
 207 11; 208 13; 209 49; 210 16; 211 4; 
 217 146; 218 101; 219 22; 221 8; 223 93; 
 224 30; 225 7; 226 50; 231 65; 232 10; 
 233 30; 234 4; 237 10; 239 5; 244 3; 
 251 10; 253 5; 257 9; 265 7; 267 53; 
 268 8; 269 3; 280 10; 281 16; 282 8; 
 295 12; 296 12; 297 1000; 298 382; 299 139; 
 300 38; 301 4; 305 6; 318 5; 321 9; 
 329 10; 331 12; 333 5; 385 8; 465 4; 

Name: M000999_A182015-101-xxx_NA_616063,81_TRUE_MDN35_FAME_Serine, O-phospho- (4TMS)
Synon: MST N: Serine, O-phospho- (4TMS)
Synon: RI: 616063,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A182015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000999_L-_correct
Synon: METB N: (+)-L-serine dihydrogen phosphate (ester)
Synon: METB N: (2S)-2-amino-3-(phosphonooxy)propanoic acid
Synon: METB N: (S)-2-amino-3-hydroxypropanoic acid 3-phosphate
Synon: METB N: 3-phosphoserine
Synon: METB N: 3-Phosphoserine
Synon: METB N: dexfosfoserine
Synon: METB N: L-2-Amino-3-hydroxypropanoic acid 3-phosphate
Synon: METB N: L-2-Amino-3-hydroxypropanoic acid 3-phosphate|L-SOP
Synon: METB N: L-O-Phosphoserine
Synon: METB N: L-Serine O-phosphate
Synon: METB N: o-Phospho-L-serine
Synon: METB N: O-phospho-L-serine
Synon: METB N: O-Phospho-L-Serine
Synon: METB N: O-phosphono-L-serine
Synon: METB N: O-phosphoserine
Synon: METB N: phosphoserine
Synon: METB N: Serine, O-phospho-
Synon: METB CAS: 407-41-0
Synon: METB KEGG: C01005
Synon: METB InChI: InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
Synon: METB InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/beee6b0e-6164-4971-8d37-069455e2bf6c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H40NO6PSi4
MW: 473,797
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1198
Num Peaks: 315
 70 194; 71 51; 72 209; 76 75; 77 132; 
 78 12; 79 28; 80 2; 81 3; 82 10; 
 83 17; 84 43; 85 44; 86 90; 87 60; 
 88 98; 89 53; 90 11; 91 26; 92 5; 
 93 11; 94 2; 95 3; 96 5; 97 4; 
 98 54; 99 38; 100 600; 101 83; 102 52; 
 103 86; 104 16; 105 39; 106 6; 107 19; 
 108 2; 109 7; 110 3; 111 2; 112 9; 
 113 36; 114 354; 115 213; 116 412; 117 115; 
 118 28; 119 54; 120 9; 121 38; 122 3; 
 123 15; 124 2; 125 1; 126 3; 127 2; 
 128 12; 129 39; 130 27; 131 105; 132 56; 
 133 440; 134 69; 135 139; 136 18; 137 56; 
 138 6; 139 7; 140 4; 141 1; 142 18; 
 143 20; 144 171; 145 29; 146 16; 150 10; 
 151 44; 152 5; 153 9; 154 1; 155 2; 
 156 2; 157 3; 158 11; 159 18; 160 10; 
 161 8; 162 3; 163 19; 164 4; 165 17; 
 166 3; 167 17; 168 4; 169 2; 170 2; 
 171 2; 172 52; 173 13; 174 13; 175 4; 
 176 3; 177 13; 178 8; 179 17; 180 6; 
 181 68; 182 11; 183 27; 184 5; 185 2; 
 186 3; 187 1; 188 210; 189 62; 190 29; 
 191 68; 192 17; 193 82; 194 17; 195 90; 
 196 16; 197 22; 198 4; 199 2; 200 3; 
 201 2; 202 4; 203 7; 204 4; 205 15; 
 206 6; 207 110; 208 24; 209 21; 210 14; 
 211 299; 212 49; 213 28; 214 5; 215 4; 
 216 261; 217 57; 218 197; 219 39; 220 16; 
 221 22; 222 6; 223 4; 224 3; 225 83; 
 226 17; 227 62; 228 10; 229 5; 230 6; 
 231 13; 232 253; 233 54; 234 23; 235 3; 
 236 3; 237 1; 238 2; 239 1; 240 3; 
 241 23; 242 5; 243 13; 244 3; 245 1; 
 246 1; 247 1; 248 1; 249 1; 250 1; 
 251 1; 252 10; 253 6; 254 3; 255 8; 
 256 5; 257 3; 258 1; 259 0; 260 1; 
 261 1; 262 1; 264 1; 265 0; 266 2; 
 267 5; 268 21; 269 18; 270 6; 271 3; 
 272 1; 274 1; 275 0; 276 0; 277 1; 
 278 1; 279 0; 280 1; 281 4; 282 1; 
 283 46; 284 25; 285 34; 286 9; 287 4; 
 288 2; 289 1; 290 1; 291 0; 292 0; 
 294 0; 295 3; 297 2; 298 45; 299 1000; 
 300 321; 301 177; 302 34; 303 9; 304 2; 
 305 2; 306 2; 307 2; 308 3; 309 2; 
 310 2; 311 1; 312 1; 313 13; 314 68; 
 315 302; 316 88; 317 48; 318 10; 319 3; 
 320 2; 321 1; 322 1; 324 1; 325 1; 
 326 3; 327 2; 328 95; 329 26; 330 15; 
 331 2; 332 1; 333 1; 334 2; 335 2; 
 336 2; 337 2; 338 1; 339 3; 340 13; 
 341 5; 342 4; 343 2; 344 1; 346 0; 
 351 1; 352 0; 353 1; 354 3; 355 39; 
 356 878; 357 371; 358 190; 359 40; 360 10; 
 361 1; 362 1; 368 4; 369 3; 370 3; 
 371 1; 372 1; 373 4; 374 2; 375 1; 
 376 1; 382 1; 383 1; 384 1; 385 1; 
 386 0; 387 3; 388 1; 389 2; 390 1; 
 391 1; 413 2; 414 2; 415 1; 416 1; 
 417 0; 418 0; 429 1; 430 11; 431 5; 
 432 3; 433 1; 442 1; 457 1; 458 23; 
 459 9; 460 4; 461 1; 462 1; 487 0; 

Name: M000865_A182016-101-xxx_NA_622061,31_TRUE_MDN35_FAME_Homogentisic acid (3TMS)
Synon: MST N: Homogentisic acid (3TMS)
Synon: RI: 622061,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A182016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000865_no_correct
Synon: METB N: (2,5-dihydroxyphenyl)acetic acid
Synon: METB N: 2-(3,6-DIHYDROXYPHENYL)ACETIC ACID
Synon: METB N: 2,5-Dihydroxyphenylacetic acid
Synon: METB N: homogentisic acid
Synon: METB N: Homogentisic acid
Synon: METB CAS: 451-13-8
Synon: METB KEGG: C00544
Synon: METB InChI: InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
Synon: METB InChIKey: IGMNYECMUMZDDF-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c86c611e-fa9e-4076-b7df-1cb0072b7550.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H32O4Si3
MW: 384,690
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1199
Num Peaks: 275
 70 68; 71 77; 72 193; 76 209; 77 379; 
 78 84; 79 103; 80 18; 81 61; 82 36; 
 83 153; 84 46; 85 84; 86 22; 87 72; 
 88 33; 89 147; 90 42; 91 392; 92 59; 
 93 100; 94 17; 95 131; 96 42; 97 86; 
 98 18; 99 47; 100 13; 101 34; 102 60; 
 103 255; 104 115; 105 309; 106 44; 107 100; 
 108 18; 109 82; 110 40; 111 191; 112 26; 
 113 18; 114 7; 115 181; 116 40; 117 202; 
 118 47; 119 296; 120 54; 121 125; 122 23; 
 123 42; 124 11; 125 18; 126 9; 127 14; 
 128 12; 129 30; 130 14; 131 218; 132 39; 
 133 608; 134 94; 135 249; 136 43; 137 57; 
 138 11; 139 9; 140 4; 141 28; 142 8; 
 143 47; 144 13; 145 71; 146 24; 150 74; 
 151 141; 152 23; 153 16; 154 7; 155 15; 
 156 5; 157 20; 158 7; 159 29; 160 12; 
 161 157; 162 49; 163 428; 164 77; 165 81; 
 166 23; 167 35; 168 7; 169 10; 170 4; 
 171 6; 172 3; 173 10; 174 5; 175 44; 
 176 23; 177 204; 178 169; 179 170; 180 35; 
 181 51; 182 12; 183 8; 184 4; 185 7; 
 186 2; 187 5; 189 16; 190 10; 191 125; 
 192 32; 193 229; 194 197; 195 91; 196 23; 
 197 13; 198 3; 199 3; 201 3; 202 1; 
 203 9; 204 6; 205 19; 206 14; 207 112; 
 208 27; 209 113; 210 25; 211 17; 212 7; 
 213 3; 215 4; 217 10; 218 6; 219 24; 
 220 10; 221 63; 222 51; 223 102; 224 36; 
 225 62; 226 14; 227 8; 228 4; 229 2; 
 231 6; 233 22; 234 8; 235 65; 236 25; 
 237 578; 238 158; 239 90; 240 25; 241 8; 
 243 4; 247 10; 248 7; 249 74; 250 39; 
 251 176; 252 560; 253 237; 254 87; 255 28; 
 256 8; 257 4; 263 10; 264 8; 265 110; 
 266 40; 267 282; 268 129; 269 43; 270 13; 
 271 4; 272 3; 273 2; 275 2; 278 2; 
 279 8; 280 6; 281 39; 282 15; 283 9; 
 284 4; 285 3; 286 2; 287 2; 288 2; 
 291 2; 292 2; 294 24; 295 13; 296 29; 
 297 92; 298 55; 299 34; 302 2; 303 2; 
 307 3; 309 10; 311 13; 312 80; 313 105; 
 314 61; 315 42; 316 16; 318 3; 319 2; 
 320 2; 323 9; 324 16; 325 81; 326 65; 
 327 25; 332 6; 338 3; 339 8; 340 39; 
 341 833; 342 387; 343 214; 344 60; 345 19; 
 346 8; 347 3; 348 2; 349 2; 350 2; 
 353 5; 355 8; 359 5; 361 5; 363 5; 
 365 4; 366 4; 368 12; 369 91; 370 58; 
 371 20; 374 2; 375 4; 377 5; 378 5; 
 379 6; 380 8; 382 6; 383 115; 384 1000; 
 385 387; 386 182; 387 46; 388 10; 392 1; 
 396 1; 407 1; 408 1; 409 1; 410 1; 
 411 1; 412 1; 413 1; 414 1; 415 1; 
 420 0; 428 0; 447 0; 458 0; 576 0; 

Name: M000962_A182017-101-xxx_NA_623057,06_TRUE_MDN35_FAME_Acetic acid, 3-hydroxyphenyl- (3TMS)
Synon: MST N: Acetic acid, 3-hydroxyphenyl- (3TMS)
Synon: RI: 623057,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A182017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000962_NA_correct
Synon: METB N: (3-hydroxyphenyl)acetic acid
Synon: METB N: (m-hydroxyphenyl)acetic acid
Synon: METB N: (R)-(&#8722;)-Mandelic acid
Synon: METB N: (R)-(-)-mandelic acid
Synon: METB N: 3-hydroxybenzeneacetic acid
Synon: METB N: 3-HYDROXYPHENYLACETATE
Synon: METB N: 3-hydroxyphenylacetic acid
Synon: METB N: 3-Hydroxyphenylacetic acid
Synon: METB N: Acetic acid, 3-hydroxyphenyl-
Synon: METB N: DL-mandelic acid
Synon: METB N: m-hydroxyphenylacetic acid
Synon: METB CAS: 621-37-4
Synon: METB KEGG: C05593
Synon: METB InChI: InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
Synon: METB InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/41b8ade5-bf90-4fb2-be1f-4f52f08a3ecf.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H32O3Si3
MW: 368,691
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1200
Num Peaks: 163
 70 12; 72 49; 76 24; 77 81; 78 13; 
 79 6; 81 13; 82 4; 83 15; 84 7; 
 86 4; 87 17; 88 7; 89 88; 90 16; 
 91 38; 92 7; 93 12; 94 4; 95 6; 
 96 1; 99 6; 101 9; 102 14; 103 45; 
 104 15; 105 86; 106 8; 107 14; 108 4; 
 109 8; 110 4; 115 28; 116 7; 117 41; 
 118 10; 119 29; 120 6; 121 15; 122 2; 
 123 2; 128 5; 129 8; 130 4; 131 99; 
 132 16; 133 64; 134 14; 135 98; 136 14; 
 137 16; 138 1; 139 1; 141 3; 142 2; 
 143 4; 145 20; 146 6; 150 9; 151 11; 
 152 6; 153 7; 154 2; 155 9; 157 3; 
 159 6; 160 1; 161 53; 162 13; 163 55; 
 164 29; 165 10; 166 3; 167 3; 173 3; 
 174 2; 175 12; 176 6; 177 21; 178 11; 
 179 17; 180 4; 181 5; 184 2; 187 2; 
 189 7; 190 6; 191 655; 192 115; 193 55; 
 194 11; 195 6; 196 3; 197 13; 198 4; 
 199 2; 200 1; 201 2; 202 2; 203 2; 
 204 6; 205 8; 206 1000; 207 178; 208 54; 
 209 25; 210 8; 211 3; 212 5; 213 2; 
 219 4; 221 14; 222 6; 223 5; 224 3; 
 225 2; 226 1; 235 5; 236 61; 237 17; 
 238 7; 239 2; 240 1; 249 5; 250 3; 
 251 5; 252 4; 253 2; 254 1; 265 12; 
 266 4; 267 10; 268 2; 279 1; 280 5; 
 281 8; 282 4; 283 3; 284 2; 286 1; 
 295 5; 296 6; 297 2; 298 2; 325 3; 
 326 3; 328 1; 349 1; 353 10; 354 4; 
 355 1; 356 1; 367 5; 368 74; 369 29; 
 370 13; 371 5; 372 1; 505 1; 517 1; 
 519 1; 536 1; 538 1; 

Name: M000983_A182018-101-xxx_NA_683860,5_TRUE_MDN35_FAME_Benzimidazole, 5,6-dimethyl- (1TMS)
Synon: MST N: Benzimidazole, 5,6-dimethyl- (1TMS)
Synon: RI: 683860,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A182018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000983_NA_correct
Synon: METB N: 5,6-dimethyl-1H-benzimidazole
Synon: METB N: 5,6-dimethylbenzimidazole
Synon: METB N: 5,6-Dimethylbenzimidazole
Synon: METB N: B000152
Synon: METB N: Benzimidazole, 5,6-dimethyl-
Synon: METB N: Dimedazol
Synon: METB N: Dimedazole
Synon: METB N: Dimesol
Synon: METB N: Dimethylbenzimidazole
Synon: METB N: Dimezol
Synon: METB CAS: 582-60-5
Synon: METB KEGG: C03114
Synon: METB InChI: InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
Synon: METB InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2109d1d0-e192-425e-bb02-8b38727c8181.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H18N2Si
MW: 218,371
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1201
Num Peaks: 213
 70 54; 71 24; 72 39; 76 58; 77 126; 
 78 62; 79 81; 80 27; 81 21; 82 10; 
 83 45; 84 150; 85 21; 86 16; 87 22; 
 88 15; 89 126; 90 84; 91 307; 92 53; 
 93 63; 94 111; 95 22; 96 10; 97 11; 
 98 8; 99 5; 100 7; 101 23; 102 38; 
 103 49; 104 29; 105 43; 106 17; 107 17; 
 108 13; 109 16; 110 4; 111 2; 112 1; 
 113 1; 114 5; 115 13; 116 160; 117 102; 
 118 129; 119 72; 120 24; 121 28; 122 6; 
 123 7; 124 2; 125 1; 126 0; 127 1; 
 128 7; 129 10; 130 23; 131 81; 132 33; 
 133 27; 134 20; 135 11; 136 3; 137 1; 
 138 1; 139 1; 140 1; 141 1; 142 5; 
 143 16; 144 27; 145 148; 146 106; 150 8; 
 151 2; 152 1; 153 0; 154 1; 155 2; 
 156 6; 157 12; 158 16; 159 24; 160 57; 
 161 51; 162 102; 163 21; 164 7; 165 1; 
 166 1; 167 0; 168 1; 169 2; 170 4; 
 171 32; 172 22; 173 69; 174 36; 175 37; 
 176 64; 177 25; 178 6; 179 1; 180 1; 
 181 1; 182 1; 183 3; 184 4; 185 22; 
 186 14; 187 54; 188 49; 189 19; 190 15; 
 191 5; 192 2; 193 1; 194 1; 195 1; 
 196 1; 197 2; 198 1; 199 5; 200 3; 
 201 37; 202 22; 203 796; 204 161; 205 46; 
 206 6; 207 1; 208 1; 209 1; 210 2; 
 211 2; 212 1; 213 2; 214 2; 215 7; 
 216 10; 217 238; 218 1000; 219 213; 220 57; 
 221 7; 222 1; 223 0; 224 0; 225 0; 
 226 0; 227 0; 229 0; 231 0; 232 0; 
 233 0; 234 0; 235 0; 236 0; 237 0; 
 238 0; 239 0; 247 0; 248 0; 249 0; 
 250 0; 251 0; 252 0; 261 0; 263 0; 
 264 0; 265 0; 267 0; 277 1; 278 0; 
 279 0; 280 0; 281 0; 291 0; 292 1; 
 293 0; 294 0; 298 0; 299 0; 300 0; 
 311 0; 312 0; 313 0; 314 0; 315 0; 
 329 0; 331 0; 347 0; 382 0; 421 0; 
 473 0; 477 0; 490 0; 499 0; 509 0; 
 515 0; 525 0; 538 0; 541 0; 543 0; 
 555 0; 563 0; 565 0; 568 0; 571 0; 
 585 0; 597 0; 600 0; 

Name: M001000_A182019-101-xxx_NA_597664,62_TRUE_MDN35_FAME_Dodecanoic acid, 3-hydroxy- (2TMS)
Synon: MST N: Dodecanoic acid, 3-hydroxy- (2TMS)
Synon: RI: 597664,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A182019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182019-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001000_DL-_correct
Synon: METB N: 3-hydroxydodecanoic acid
Synon: METB N: 3-hydroxy-dodecanoic acid
Synon: METB N: 3-Hydroxydodecanoic acid
Synon: METB N: 3-hydroxylauric acid
Synon: METB N: 3-OH dodecanoic acid
Synon: METB N: 3-OH lauric acid
Synon: METB N: beta-hydroxydodecanoic acid
Synon: METB N: beta-hydroxylauric acid
Synon: METB N: beta-OH dodecanoic acid
Synon: METB N: beta-OH lauric acid
Synon: METB N: DL-beta-Hydroxylauric acid
Synon: METB N: Dodecanoic acid, 3-hydroxy-
Synon: METB CAS: 53941-38-1
Synon: METB InChI: InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)
Synon: METB InChIKey: MUCMKTPAZLSKTL-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/49d9c5be-ea5c-46e3-badb-b1a84b0b4519.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H40O3Si2
MW: 360,680
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1202
Num Peaks: 231
 70 71; 71 149; 72 212; 76 116; 77 98; 
 78 8; 79 55; 80 11; 81 242; 82 36; 
 83 1000; 84 85; 85 98; 86 14; 87 54; 
 88 16; 89 29; 90 3; 91 83; 92 10; 
 93 44; 94 18; 95 139; 96 41; 97 423; 
 98 41; 99 82; 100 12; 101 487; 102 57; 
 103 366; 104 37; 105 39; 106 4; 107 40; 
 108 8; 109 35; 110 12; 111 43; 112 6; 
 113 31; 114 14; 115 104; 116 70; 117 416; 
 118 43; 119 58; 120 7; 121 39; 122 5; 
 123 14; 124 4; 125 7; 126 1; 127 19; 
 128 6; 129 188; 130 254; 131 179; 132 47; 
 133 445; 134 63; 135 46; 136 8; 137 12; 
 138 11; 139 8; 140 1; 141 7; 142 8; 
 143 208; 144 35; 145 42; 146 12; 150 53; 
 151 29; 152 9; 153 3; 154 1; 155 18; 
 157 37; 158 8; 159 14; 160 3; 161 14; 
 162 9; 163 52; 164 8; 165 5; 166 1; 
 167 1; 168 0; 169 5; 170 2; 171 21; 
 172 9; 173 20; 174 3; 175 33; 176 6; 
 177 65; 178 12; 179 7; 180 8; 181 13; 
 182 2; 183 4; 184 1; 185 15; 186 7; 
 187 5; 188 2; 189 373; 190 71; 191 196; 
 192 34; 193 15; 194 2; 197 3; 198 1; 
 199 19; 200 4; 201 3; 202 1; 203 19; 
 204 105; 205 22; 206 10; 207 3; 208 1; 
 209 1; 211 3; 212 1; 213 6; 214 2; 
 215 6; 216 3; 217 166; 218 33; 219 16; 
 220 4; 221 1; 222 1; 223 1; 225 0; 
 226 1; 227 5; 228 1; 229 315; 230 61; 
 231 26; 232 6; 233 784; 234 158; 235 71; 
 236 11; 237 3; 238 1; 239 1; 242 25; 
 243 6; 244 1; 245 2; 246 1; 247 2; 
 248 1; 249 1; 250 1; 251 1; 252 0; 
 253 0; 254 0; 255 41; 256 8; 257 2; 
 259 1; 262 0; 263 1; 264 1; 266 0; 
 267 1; 269 2; 270 8; 271 2; 273 2; 
 278 0; 279 0; 280 0; 287 2; 295 0; 
 303 98; 304 31; 305 12; 306 3; 307 0; 
 314 0; 321 0; 325 0; 328 1; 329 36; 
 330 15; 331 5; 332 1; 339 0; 343 1; 
 344 1; 345 89; 346 30; 347 11; 348 2; 
 349 0; 356 0; 360 0; 366 0; 368 0; 
 386 0; 387 0; 409 0; 411 0; 421 0; 
 433 0; 435 0; 437 0; 438 0; 446 0; 
 462 0; 464 0; 475 0; 492 0; 531 0; 
 563 0; 

Name: M001001_A182020-101-xxx_NA_649184,25_TRUE_MDN35_FAME_Prolyl-glycine (2TMS)
Synon: MST N: Prolyl-glycine (2TMS)
Synon: RI: 649184,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A182020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182020-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001001_NA_correct
Synon: METB N: L-prolinylglycine
Synon: METB N: L-prolylglycine
Synon: METB N: Pro-Gly
Synon: METB N: Prolylglycine
Synon: METB N: Prolyl-glycine
Synon: METB InChI: InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1
Synon: METB InChIKey: RNKSNIBMTUYWSH-YFKPBYRVSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/024d960c-2e94-4d6e-9404-df6af32dc552.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H28N2O3Si2
MW: 316,544
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1203
Num Peaks: 185
 70 127; 71 16; 72 74; 76 15; 77 19; 
 78 3; 79 6; 80 3; 81 5; 82 5; 
 83 8; 84 14; 85 10; 86 20; 87 9; 
 88 9; 89 2; 90 1; 91 1; 92 1; 
 93 2; 94 1; 95 3; 96 3; 97 3; 
 98 11; 99 9; 100 33; 101 14; 102 12; 
 103 4; 104 1; 105 1; 106 1; 107 1; 
 108 1; 109 10; 110 3; 111 2; 112 2; 
 113 8; 114 3; 115 12; 116 23; 117 10; 
 118 2; 119 2; 120 1; 121 1; 122 1; 
 123 1; 124 3; 125 2; 126 4; 127 5; 
 128 6; 129 2; 130 3; 131 6; 132 2; 
 133 6; 134 1; 135 1; 136 1; 137 3; 
 138 1; 139 1; 140 10; 141 7; 142 1000; 
 143 134; 144 64; 145 7; 146 2; 150 1; 
 151 0; 152 0; 153 0; 154 4; 155 6; 
 156 4; 157 2; 158 3; 159 1; 160 2; 
 161 0; 162 0; 163 0; 165 0; 166 1; 
 167 1; 168 2; 169 3; 170 2; 171 1; 
 172 1; 173 0; 174 1; 175 0; 176 5; 
 177 1; 178 1; 179 1; 180 1; 181 1; 
 182 1; 183 3; 184 1; 185 1; 186 0; 
 188 0; 190 1; 191 0; 192 1; 193 0; 
 194 0; 195 0; 196 0; 197 1; 198 1; 
 199 2; 200 0; 201 0; 202 0; 204 2; 
 205 0; 206 0; 207 0; 208 0; 209 1; 
 210 0; 211 3; 212 1; 213 0; 214 0; 
 215 0; 216 1; 217 0; 218 0; 219 0; 
 220 0; 224 0; 225 1; 226 1; 227 0; 
 228 0; 229 0; 230 0; 232 8; 233 2; 
 234 1; 235 0; 241 0; 244 0; 246 1; 
 247 0; 248 0; 253 0; 255 0; 256 0; 
 257 0; 261 0; 273 0; 274 0; 275 0; 
 280 0; 283 0; 284 0; 285 0; 287 1; 
 288 0; 290 0; 294 0; 295 0; 297 0; 
 299 0; 300 0; 301 10; 302 3; 303 1; 
 304 1; 333 0; 490 0; 509 0; 576 0; 

Name: M000864_A182021-101-xxx_NA_622393,62_TRUE_MDN35_FAME_Acetic acid, 3,4-dihydroxyphenyl- (3TMS)
Synon: MST N: Acetic acid, 3,4-dihydroxyphenyl- (3TMS)
Synon: RI: 622393,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A182021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182021-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000864_no_correct
Synon: METB N: (3,4-dihydroxyphenyl)acetic acid
Synon: METB N: 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID
Synon: METB N: 3,4-dihydroxy phenylacetic acid
Synon: METB N: 3,4-Dihydroxyphenyl acetic acid
Synon: METB N: 3,4-dihydroxyphenylacetic acid
Synon: METB N: 3,4-Dihydroxyphenylacetic acid
Synon: METB N: dopacetic acid
Synon: METB N: Dopacetic acid
Synon: METB N: homoprotocatechuic acid
Synon: METB CAS: 102-32-9
Synon: METB KEGG: C01161
Synon: METB InChI: InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
Synon: METB InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d1b0cc6a-a3f4-4cdf-b89d-f648ca87c707.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H32O4Si3
MW: 384,690
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1204
Num Peaks: 345
 70 4; 71 6; 72 21; 76 19; 77 24; 
 78 9; 80 0; 81 1; 82 3; 83 7; 
 84 1; 85 5; 86 1; 87 5; 88 2; 
 89 11; 90 4; 91 23; 92 3; 93 3; 
 94 1; 95 6; 96 1; 97 4; 98 1; 
 99 7; 100 1; 101 3; 102 5; 103 25; 
 104 96; 105 33; 106 3; 107 3; 108 1; 
 109 2; 110 1; 111 2; 112 0; 113 2; 
 114 0; 115 17; 116 4; 117 21; 118 9; 
 119 45; 120 6; 121 7; 122 1; 123 3; 
 124 1; 125 1; 126 0; 127 1; 128 1; 
 129 3; 130 1; 131 28; 132 5; 133 55; 
 134 8; 135 28; 136 4; 137 4; 138 1; 
 139 0; 140 0; 141 1; 142 0; 143 3; 
 144 1; 145 6; 146 2; 150 21; 151 10; 
 152 2; 153 2; 154 1; 155 1; 156 0; 
 157 1; 158 0; 159 3; 160 2; 161 14; 
 162 6; 163 38; 164 9; 165 6; 166 2; 
 167 1; 168 1; 169 1; 170 0; 171 1; 
 172 0; 173 1; 174 1; 175 4; 176 3; 
 177 22; 178 32; 179 1000; 180 167; 181 52; 
 182 6; 183 1; 184 1; 185 1; 186 0; 
 187 1; 188 0; 189 2; 190 1; 191 8; 
 192 5; 193 36; 194 7; 195 9; 196 3; 
 197 2; 198 1; 199 0; 200 0; 201 0; 
 202 0; 203 1; 204 1; 205 2; 206 10; 
 207 12; 208 4; 209 27; 210 14; 211 5; 
 212 2; 213 1; 214 0; 215 0; 216 0; 
 217 1; 218 1; 219 3; 220 2; 221 7; 
 222 3; 223 12; 224 5; 225 20; 226 7; 
 227 3; 228 1; 229 1; 230 1; 231 1; 
 232 1; 233 2; 234 1; 235 5; 236 5; 
 237 198; 238 51; 239 21; 240 4; 241 1; 
 242 1; 243 1; 244 1; 245 1; 246 1; 
 247 1; 248 1; 249 2; 250 1; 251 17; 
 252 10; 253 26; 254 8; 255 3; 256 1; 
 257 0; 258 0; 259 0; 260 0; 261 0; 
 262 0; 263 1; 264 1; 265 33; 266 11; 
 267 364; 268 98; 269 40; 270 7; 271 2; 
 272 1; 273 1; 274 1; 275 0; 276 0; 
 277 1; 278 0; 279 1; 280 1; 281 28; 
 282 7; 283 4; 284 1; 285 1; 286 1; 
 287 1; 288 1; 289 1; 290 1; 291 1; 
 292 1; 293 1; 294 6; 295 2; 296 2; 
 297 1; 298 1; 299 1; 300 1; 301 1; 
 302 1; 303 1; 304 1; 305 1; 306 0; 
 307 0; 308 0; 309 1; 310 1; 311 1; 
 312 1; 313 1; 314 1; 315 1; 316 0; 
 317 0; 318 0; 319 0; 320 0; 321 0; 
 322 0; 323 0; 324 0; 325 1; 326 1; 
 327 0; 328 0; 329 0; 330 0; 331 0; 
 332 0; 333 0; 334 0; 335 0; 336 0; 
 337 0; 338 0; 339 1; 340 22; 341 16; 
 342 11; 343 4; 344 1; 345 0; 346 0; 
 347 0; 348 0; 349 0; 350 0; 351 0; 
 352 0; 353 0; 354 0; 355 1; 356 1; 
 357 0; 358 0; 359 0; 360 0; 361 0; 
 362 0; 363 0; 364 0; 365 0; 366 0; 
 367 0; 368 1; 369 29; 370 22; 371 9; 
 372 3; 373 1; 374 0; 375 0; 376 1; 
 377 1; 378 1; 379 1; 380 1; 381 1; 
 382 1; 383 20; 384 208; 385 81; 386 37; 
 387 9; 388 2; 389 0; 390 0; 391 0; 
 392 0; 393 0; 394 0; 395 0; 396 0; 
 397 0; 398 0; 406 0; 407 0; 408 0; 
 409 0; 410 0; 411 0; 412 0; 413 0; 
 414 0; 427 0; 428 0; 429 0; 443 0; 
 445 0; 447 0; 456 0; 457 0; 463 0; 
 479 0; 481 0; 482 0; 502 0; 538 0; 

Name: M001193_A182025-101-xxx_NA_620447,12_PRED_MDN35_FAME_beta-D-Allose (5TMS)
Synon: MST N: beta-D-Allose (5TMS)
Synon: RI: 620447,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A182025-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182025-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001193_NA_correct
Synon: METB N: beta-D-allopyranose
Synon: METB N: beta-D-allose
Synon: METB N: beta-D-Allose
Synon: METB N: D-ALLOPYRANOSE
Synon: METB CAS: 7283-09-2
Synon: METB KEGG: C00031
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1
Synon: METB InChIKey: WQZGKKKJIJFFOK-QZABAPFNSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b91874ab-f3e8-445b-a6d3-67009211396f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C21H52O6Si5
MW: 541,062
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1205
Num Peaks: 414
 70 18; 71 20; 72 74; 76 27; 77 27; 
 78 2; 79 3; 80 0; 81 35; 82 4; 
 83 14; 84 5; 85 20; 86 7; 87 24; 
 88 9; 89 66; 90 7; 91 5; 92 2; 
 93 1; 94 2; 95 3; 96 1; 97 10; 
 98 4; 99 21; 100 5; 101 93; 102 24; 
 103 221; 104 21; 105 17; 106 1; 107 2; 
 108 1; 109 13; 110 2; 111 17; 112 2; 
 113 21; 114 4; 115 26; 116 42; 117 142; 
 118 17; 119 26; 120 3; 121 2; 122 0; 
 123 0; 124 1; 125 4; 126 2; 127 12; 
 128 4; 129 189; 130 26; 131 92; 132 14; 
 133 171; 134 25; 135 18; 136 2; 137 2; 
 138 0; 139 2; 140 1; 141 6; 142 14; 
 143 64; 144 9; 145 17; 146 4; 150 9; 
 151 7; 152 2; 153 5; 154 2; 155 16; 
 156 4; 157 23; 158 4; 159 8; 160 2; 
 161 6; 162 2; 163 11; 164 2; 165 1; 
 166 0; 167 1; 168 1; 169 24; 170 8; 
 171 6; 172 1; 173 5; 174 2; 175 13; 
 176 3; 177 12; 178 2; 179 1; 180 0; 
 181 1; 182 0; 183 5; 184 1; 185 3; 
 186 1; 187 3; 188 1; 189 122; 190 35; 
 191 597; 192 109; 193 52; 194 7; 195 3; 
 196 1; 197 2; 198 1; 199 3; 200 1; 
 201 4; 202 1; 203 27; 204 1000; 205 206; 
 206 90; 207 24; 208 6; 209 3; 210 1; 
 211 1; 212 0; 213 0; 214 0; 215 6; 
 216 2; 217 336; 218 85; 219 39; 220 8; 
 221 18; 222 5; 223 3; 224 0; 226 0; 
 227 0; 228 1; 229 7; 230 6; 231 19; 
 232 5; 233 13; 234 3; 235 2; 236 1; 
 237 0; 238 0; 239 0; 241 1; 242 5; 
 243 18; 244 6; 245 7; 246 2; 247 2; 
 248 1; 249 1; 250 0; 251 0; 255 1; 
 256 0; 257 2; 258 1; 259 2; 260 1; 
 261 1; 262 1; 263 1; 264 0; 265 3; 
 266 0; 267 0; 270 0; 271 7; 272 2; 
 273 3; 274 1; 275 1; 276 0; 277 1; 
 278 1; 279 2; 280 0; 285 0; 286 0; 
 287 0; 288 0; 289 1; 290 1; 291 14; 
 292 4; 293 2; 294 0; 295 0; 296 0; 
 301 0; 302 0; 303 2; 304 2; 305 18; 
 306 7; 307 3; 308 1; 309 0; 310 0; 
 311 0; 312 0; 313 0; 315 0; 316 0; 
 317 7; 318 3; 319 6; 320 2; 321 1; 
 322 0; 325 0; 329 0; 330 0; 331 4; 
 332 4; 333 2; 334 1; 335 0; 336 0; 
 337 0; 340 0; 341 0; 342 0; 343 0; 
 344 0; 345 9; 346 3; 347 3; 348 1; 
 350 0; 352 0; 353 0; 354 0; 355 0; 
 356 0; 357 0; 358 0; 359 0; 360 0; 
 361 3; 362 1; 363 0; 365 0; 366 0; 
 367 0; 368 0; 369 0; 370 0; 371 0; 
 372 0; 373 0; 376 0; 378 0; 379 2; 
 380 1; 381 0; 382 0; 383 0; 384 0; 
 385 0; 386 0; 387 0; 389 0; 390 0; 
 391 0; 392 0; 393 2; 394 1; 395 0; 
 396 0; 397 0; 399 0; 400 0; 402 0; 
 405 0; 406 0; 407 0; 408 0; 411 0; 
 412 0; 413 0; 415 0; 417 0; 418 0; 
 419 0; 420 0; 422 0; 424 0; 425 0; 
 427 0; 430 0; 433 0; 434 0; 435 7; 
 436 3; 437 2; 438 1; 439 0; 440 0; 
 441 0; 442 0; 446 0; 448 0; 449 0; 
 450 0; 451 0; 452 0; 453 0; 455 0; 
 458 0; 459 0; 460 0; 461 0; 463 0; 
 464 0; 470 0; 471 0; 472 0; 475 0; 
 477 0; 479 0; 480 0; 484 0; 486 0; 
 491 0; 492 0; 494 0; 495 0; 496 0; 
 497 0; 498 0; 501 0; 502 0; 503 0; 
 504 0; 506 0; 507 0; 508 0; 509 0; 
 511 0; 512 0; 513 0; 514 0; 516 0; 
 518 0; 519 0; 522 0; 524 0; 525 0; 
 526 0; 527 0; 528 0; 530 0; 531 0; 
 534 0; 535 0; 539 0; 540 0; 544 0; 
 546 0; 547 0; 548 0; 549 0; 552 0; 
 553 0; 555 0; 556 0; 557 0; 558 0; 
 559 0; 561 0; 563 0; 565 0; 567 0; 
 573 0; 574 0; 576 0; 578 0; 580 0; 
 581 0; 582 0; 583 0; 584 0; 585 0; 
 586 0; 588 0; 589 0; 591 0; 592 0; 
 593 0; 594 0; 597 0; 600 0; 

Name: M000000_A182026-101-xxx_NA_616526,62_PRED_MDN35_FAME_Galactose_1_5TMS
Synon: MST N: Galactose_1_5TMS
Synon: RI: 616526,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A182026-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A182026-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cf525fad-a363-47a9-913a-5b9ddef047fa.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1206
Num Peaks: 187
 70 5; 71 9; 76 7; 77 8; 78 3; 
 79 4; 80 1; 81 8; 82 2; 83 4; 
 84 4; 85 8; 86 5; 87 4; 88 3; 
 89 12; 90 1; 91 4; 92 1; 93 1; 
 95 3; 96 2; 97 5; 98 3; 99 4; 
 101 17; 102 6; 103 59; 104 7; 105 5; 
 106 1; 109 2; 110 1; 111 4; 112 1; 
 113 9; 114 2; 115 6; 116 11; 117 55; 
 118 6; 119 8; 120 1; 121 1; 125 1; 
 126 3; 127 6; 129 65; 130 9; 131 24; 
 132 6; 133 45; 134 8; 135 6; 137 1; 
 139 1; 141 3; 142 6; 143 18; 144 3; 
 145 18; 150 4; 151 3; 152 1; 153 1; 
 154 1; 155 12; 156 4; 157 74; 158 11; 
 159 9; 160 2; 161 3; 162 1; 163 5; 
 164 1; 165 1; 167 1; 169 6; 170 6; 
 171 4; 172 1; 173 4; 174 1; 175 9; 
 176 1; 177 7; 178 1; 179 1; 183 2; 
 185 1; 187 2; 189 42; 190 19; 191 193; 
 192 40; 193 20; 194 3; 199 1; 201 3; 
 202 1; 203 11; 204 36; 205 49; 206 13; 
 207 13; 208 2; 209 2; 215 5; 217 1000; 
 218 224; 219 107; 220 16; 221 11; 222 3; 
 223 2; 227 2; 229 4; 230 18; 231 27; 
 232 6; 233 5; 234 1; 235 1; 241 1; 
 242 2; 243 14; 244 4; 245 9; 246 3; 
 247 5; 248 1; 249 1; 255 1; 257 5; 
 258 1; 259 1; 260 1; 265 2; 266 1; 
 267 1; 271 10; 272 2; 273 3; 275 1; 
 277 1; 278 1; 279 1; 281 2; 291 12; 
 292 4; 293 2; 303 2; 304 1; 305 41; 
 306 17; 307 9; 308 2; 315 1; 317 7; 
 318 4; 319 91; 320 30; 321 19; 322 5; 
 323 1; 331 2; 332 19; 333 7; 334 3; 
 335 2; 336 1; 343 1; 345 13; 346 4; 
 347 9; 348 2; 349 1; 359 1; 360 2; 
 361 3; 379 1; 393 1; 405 1; 435 4; 
 436 1; 437 1; 

Name: M000835_A183001-101-xxx_NA_606298,12_TRUE_MDN35_FAME_Arginine [-NH3] (3TMS)
Synon: MST N: Arginine [-NH3] (3TMS)
Synon: RI: 606298,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A183001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A183001-101-xxx_
Synon: MST SEL MASS: 157|256|142|373|358
Synon: METB: M000835_L-_preferred
Synon: METB N: (S)-2-Amino-5-guanidinopentanoic acid
Synon: METB N: Arginine
Synon: METB N: Citrulline
Synon: METB N: L(+)-Arginine
Synon: METB N: L-Arginine
Synon: METB N: Pentanoic acid, 2-amino-5-[(aminoiminomethyl)amino]-
Synon: METB N: Valeric acid, 2-amino-5-guanidino-
Synon: METB CAS: 7200-25-1
Synon: METB KEGG: C00062
Synon: METB MAPMAN: Arginine
Synon: METB InChI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
Synon: METB InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a647d4f1-da6c-4884-8b91-f08ad402155e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H35N3O2Si3
MW: 373,714
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1210
Num Peaks: 99
 70 260; 71 49; 84 104; 85 53; 86 41; 
 87 14; 88 8; 90 24; 95 12; 96 8; 
 97 8; 98 32; 99 109; 100 160; 101 46; 
 102 80; 110 5; 112 15; 113 21; 114 37; 
 115 80; 116 23; 117 42; 119 8; 121 7; 
 124 5; 125 13; 126 14; 127 57; 128 49; 
 129 34; 130 31; 131 41; 132 32; 133 63; 
 134 10; 139 18; 140 69; 141 168; 142 409; 
 143 58; 144 34; 152 7; 153 7; 154 29; 
 155 44; 156 48; 157 1000; 158 134; 159 58; 
 160 8; 167 17; 168 19; 169 10; 170 18; 
 171 54; 172 62; 173 20; 174 18; 183 9; 
 184 9; 185 7; 186 6; 187 30; 188 14; 
 190 4; 198 6; 199 32; 200 9; 202 7; 
 203 3; 204 8; 214 4; 215 16; 216 29; 
 218 41; 220 5; 230 4; 231 9; 240 18; 
 241 8; 242 6; 244 34; 245 14; 246 6; 
 254 5; 256 373; 257 85; 258 35; 259 15; 
 260 4; 268 10; 269 5; 283 4; 284 4; 
 330 7; 358 10; 373 16; 374 4; 

Name: M000233_A183002-101-xxx_NA_617547,62_PRED_MDN35_FAME_Pinitol, D- (5TMS)
Synon: MST N: Pinitol, D- (5TMS)
Synon: RI: 617547,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A183002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A183002-101-xxx_
Synon: MST SEL MASS: 260|318|247|449|343
Synon: METB: M000233_D-_preferred
Synon: METB N: D-Pinitol
Synon: METB N: D-Pinitol;3-O-Methyl-D-chiro-inositol
Synon: METB N: Inositol, 3-O-methyl-
Synon: METB N: Pinitol
Synon: METB CAS: 10284-63-6
Synon: METB KEGG: C03365
Synon: METB MAPMAN: pinitol
Synon: METB InChI: InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1
Synon: METB InChIKey: DSCFFEYYQKSRSV-FEPQRWDDSA-N
Synon: METB CLASS: Polyol (Methoxyinositol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dfedbee2-6b66-4b52-b802-dbd1df6905c0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H54O6Si5
MW: 555,088
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1211
Num Peaks: 140
 71 172; 76 15; 77 15; 81 60; 83 20; 
 85 25; 89 298; 90 28; 91 23; 99 24; 
 101 36; 103 303; 104 29; 105 24; 109 18; 
 111 22; 113 14; 115 20; 116 61; 117 38; 
 119 29; 127 21; 129 385; 130 46; 131 143; 
 133 635; 134 67; 135 39; 142 13; 143 91; 
 144 18; 145 38; 146 47; 150 16; 155 16; 
 157 52; 159 457; 160 110; 161 48; 162 10; 
 163 161; 164 29; 165 13; 169 10; 172 10; 
 173 15; 175 22; 177 123; 178 22; 179 14; 
 185 19; 189 47; 190 48; 191 652; 192 116; 
 193 63; 194 8; 201 6; 203 39; 204 200; 
 205 118; 206 37; 207 331; 208 58; 209 27; 
 215 30; 217 931; 218 200; 219 94; 220 15; 
 221 86; 222 21; 223 12; 230 43; 231 36; 
 233 192; 234 38; 235 19; 239 10; 243 61; 
 244 16; 245 50; 247 312; 248 69; 249 31; 
 255 20; 260 1000; 261 221; 262 92; 263 15; 
 265 144; 266 38; 267 18; 271 17; 285 26; 
 291 33; 292 12; 293 23; 305 384; 306 114; 
 307 57; 308 12; 309 10; 317 28; 318 642; 
 319 206; 320 97; 321 22; 331 15; 335 34; 
 336 10; 342 12; 343 241; 344 84; 345 72; 
 346 21; 347 9; 359 48; 360 15; 361 12; 
 367 40; 368 14; 369 9; 374 145; 375 83; 
 376 35; 377 9; 393 8; 417 17; 419 13; 
 432 107; 433 137; 434 64; 435 27; 436 8; 
 449 116; 450 50; 451 22; 452 9; 507 13; 

Name: M000000_A183003-101-xxx_NA_618038,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 618038,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A183003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A183003-101-xxx_
Synon: MST SEL MASS: 228|210|91|126|155
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/664beda1-e5c6-4aea-b7d7-f9debf81e29e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1212
Num Peaks: 100
 70 30; 71 13; 72 39; 76 73; 77 232; 
 78 29; 79 95; 80 25; 81 47; 82 67; 
 83 41; 89 42; 90 97; 91 1000; 92 92; 
 93 133; 94 35; 95 41; 96 148; 97 42; 
 98 14; 99 13; 102 14; 105 33; 106 25; 
 107 15; 108 25; 109 20; 110 29; 113 35; 
 119 22; 120 6; 121 8; 122 6; 123 8; 
 124 5; 125 5; 126 68; 127 13; 132 22; 
 133 53; 134 15; 135 6; 137 5; 138 42; 
 139 8; 140 8; 141 14; 152 5; 153 5; 
 154 32; 155 71; 160 35; 167 5; 168 10; 
 169 9; 172 13; 182 11; 183 6; 185 5; 
 194 14; 210 127; 211 28; 212 6; 221 5; 
 228 510; 229 84; 230 41; 257 5; 260 10; 
 283 8; 305 6; 315 5; 354 6; 355 5; 
 356 5; 357 6; 358 6; 359 8; 360 8; 
 363 6; 364 6; 369 5; 370 5; 375 6; 
 446 5; 449 6; 460 5; 461 6; 462 9; 
 471 5; 472 10; 473 6; 474 8; 475 6; 
 476 8; 477 6; 478 6; 480 5; 481 6; 

Name: M001002_A183004-101-xxx_NA_613892,19_TRUE_MDN35_FAME_Benzoic acid, 3,4-dihydroxy- (3TMS)
Synon: MST N: Benzoic acid, 3,4-dihydroxy- (3TMS)
Synon: RI: 613892,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A183004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A183004-101-xxx_
Synon: MST SEL MASS: 193|311|355|370|165
Synon: METB: M001002_NA_correct
Synon: METB N: 3,4-dihydroxybenzoic acid
Synon: METB N: 3,4-Dihydroxybenzoic acid
Synon: METB N: 4,5-Dihydroxybenzoic acid
Synon: METB N: 4-Carboxy-1,2-dihydroxybenzene
Synon: METB N: Benzoic acid, 3,4-dihydroxy-
Synon: METB N: Protocatechuic acid
Synon: METB N: Protocatehuic acid
Synon: METB CAS: 99-50-3
Synon: METB KEGG: C00230
Synon: METB InChI: InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
Synon: METB InChIKey: YQUVCSBJEUQKSH-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/79e88e8b-5e5a-4775-a5e5-ed446a2b546a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H30O4Si3
MW: 370,664
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1213
Num Peaks: 215
 70 43; 71 45; 72 93; 76 86; 77 272; 
 78 73; 79 77; 81 20; 82 3; 83 63; 
 84 56; 85 42; 86 21; 87 172; 88 33; 
 89 76; 90 19; 91 64; 92 17; 93 51; 
 94 12; 95 32; 96 8; 97 23; 98 26; 
 99 51; 100 17; 101 28; 102 20; 103 116; 
 104 31; 105 90; 106 17; 107 30; 108 5; 
 109 30; 110 4; 111 7; 112 3; 113 4; 
 114 22; 115 59; 116 19; 117 74; 118 13; 
 119 38; 120 40; 121 18; 122 3; 123 15; 
 124 2; 125 11; 126 93; 127 31; 128 5; 
 129 3; 131 26; 132 4; 133 64; 134 10; 
 135 33; 136 10; 137 123; 138 16; 139 5; 
 140 1; 141 4; 142 1; 143 25; 144 4; 
 145 10; 146 9; 150 6; 151 14; 152 4; 
 153 3; 155 13; 156 3; 157 2; 158 2; 
 159 6; 160 7; 161 5; 162 2; 163 29; 
 164 13; 165 116; 166 20; 167 11; 169 14; 
 170 73; 171 16; 172 5; 173 3; 174 17; 
 175 1; 176 7; 177 8; 178 4; 179 51; 
 180 19; 181 8; 184 4; 186 1; 187 3; 
 188 1; 189 1; 191 8; 192 13; 193 1000; 
 194 161; 195 67; 196 8; 197 3; 199 4; 
 203 5; 204 8; 205 46; 206 80; 207 34; 
 208 4; 209 18; 210 11; 211 6; 212 2; 
 217 64; 219 1; 220 4; 221 5; 222 3; 
 223 90; 224 21; 225 7; 226 1; 227 7; 
 228 1; 235 1; 236 15; 237 14; 238 3; 
 239 1; 241 0; 242 1; 248 2; 251 3; 
 252 1; 253 2; 260 1; 262 1; 265 5; 
 266 3; 267 34; 268 7; 269 3; 274 0; 
 276 1; 278 0; 279 3; 280 1; 281 51; 
 282 19; 283 9; 284 1; 287 0; 290 2; 
 295 2; 296 3; 297 1; 298 1; 299 0; 
 300 0; 302 0; 303 0; 306 1; 309 2; 
 310 2; 311 112; 312 40; 313 22; 314 5; 
 316 0; 318 0; 326 17; 329 1; 330 0; 
 331 10; 334 0; 336 0; 338 1; 339 1; 
 340 1; 343 0; 344 0; 351 0; 353 1; 
 354 2; 355 118; 356 42; 357 22; 358 7; 
 359 1; 364 0; 366 1; 367 0; 369 9; 
 370 178; 371 61; 372 29; 373 8; 374 1; 
 375 0; 396 0; 461 8; 473 8; 484 0; 

Name: M000360_A183005-101-xxx_NA_612263_PRED_MDN35_FAME_Calystegine B2 (1MEOX) (4TMS) BP
Synon: MST N: Calystegine B2 (1MEOX) (4TMS) BP
Synon: RI: 612263
Synon: RI MDN35 FAME: PRED
Synon: MST: A183005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A183005-101-xxx_
Synon: MST SEL MASS: 167|288|461|257|371
Synon: METB: M000360_NA_preferred
Synon: METB N: (+)-calystegine B2
Synon: METB N: (1R,2S,3R,4S,5R)-1234-tetrahydroxynortropane
Synon: METB N: (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetraol
Synon: METB N: Calystegine B2
Synon: METB N: CALYSTEGINE B2
Synon: METB CAS: 127414-85-1
Synon: METB KEGG: C10851
Synon: METB MAPMAN: Calystegine B2
Synon: METB InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
Synon: METB InChIKey: FXFBVZOJVHCEDO-IBISWUOJSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e46851ad-ff34-4288-a10c-ab63f442e678.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C20H48N2O4Si4
MW: 492,949
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1214
Num Peaks: 207
 70 204; 71 377; 78 188; 79 438; 80 77; 
 81 18; 82 41; 83 81; 84 126; 85 191; 
 86 72; 87 30; 89 553; 90 258; 91 74; 
 92 16; 93 63; 94 94; 95 740; 96 177; 
 97 40; 98 42; 100 394; 101 86; 102 125; 
 103 249; 104 34; 105 21; 106 24; 108 20; 
 109 17; 110 53; 111 15; 112 60; 113 135; 
 114 154; 115 170; 116 60; 117 43; 118 98; 
 119 93; 120 44; 121 7; 123 43; 124 13; 
 125 72; 126 149; 128 337; 129 117; 130 120; 
 131 105; 133 372; 134 25; 135 14; 137 39; 
 138 8; 139 67; 140 58; 141 43; 142 555; 
 143 99; 144 112; 145 18; 151 38; 152 57; 
 153 107; 155 486; 156 118; 157 40; 158 139; 
 159 37; 160 18; 161 16; 162 21; 163 24; 
 164 14; 167 1000; 168 338; 169 129; 170 33; 
 171 26; 172 34; 173 24; 174 207; 175 46; 
 176 31; 177 4; 178 4; 179 19; 180 30; 
 181 14; 182 172; 184 20; 185 289; 186 37; 
 187 23; 188 52; 189 89; 190 131; 191 114; 
 192 48; 193 21; 195 30; 198 59; 199 15; 
 200 15; 202 26; 203 29; 204 64; 205 35; 
 206 13; 209 14; 210 30; 214 27; 215 19; 
 216 340; 217 205; 218 7; 219 40; 220 13; 
 223 19; 224 19; 226 166; 227 35; 228 34; 
 229 85; 230 39; 235 33; 239 32; 240 29; 
 241 53; 242 44; 243 36; 250 7; 251 4; 
 252 16; 253 15; 254 13; 255 49; 257 601; 
 258 172; 259 56; 260 23; 264 18; 265 11; 
 266 15; 267 29; 268 35; 269 28; 270 24; 
 271 7; 272 33; 273 22; 274 14; 278 7; 
 281 159; 282 68; 283 35; 284 8; 288 729; 
 289 184; 290 109; 291 19; 292 27; 293 33; 
 294 53; 297 11; 299 77; 300 10; 304 40; 
 305 21; 306 34; 311 33; 312 36; 314 17; 
 317 16; 318 23; 329 30; 341 16; 342 16; 
 343 27; 354 36; 355 6; 356 8; 357 23; 
 358 10; 371 127; 372 41; 373 18; 387 31; 
 388 64; 389 13; 402 31; 403 16; 404 17; 
 445 16; 446 18; 461 186; 462 73; 463 55; 
 464 17; 477 36; 478 14; 479 26; 492 21; 
 493 10; 494 11; 

Name: M000360_A183006-101-xxx_NA_614573_PRED_MDN35_FAME_Calystegine B2 (1MEOX) (3TMS) MP
Synon: MST N: Calystegine B2 (1MEOX) (3TMS) MP
Synon: RI: 614573
Synon: RI MDN35 FAME: PRED
Synon: MST: A183006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A183006-101-xxx_
Synon: MST SEL MASS: 217|185|389|209|256
Synon: METB: M000360_NA_preferred
Synon: METB N: (+)-calystegine B2
Synon: METB N: (1R,2S,3R,4S,5R)-1234-tetrahydroxynortropane
Synon: METB N: (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetraol
Synon: METB N: Calystegine B2
Synon: METB N: CALYSTEGINE B2
Synon: METB CAS: 127414-85-1
Synon: METB KEGG: C10851
Synon: METB MAPMAN: Calystegine B2
Synon: METB InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
Synon: METB InChIKey: FXFBVZOJVHCEDO-IBISWUOJSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/368ae531-da2b-4d4f-ad30-ac42d1595b50.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H40N2O4Si3
MW: 420,767
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1215
Num Peaks: 190
 70 113; 71 33; 72 152; 76 128; 77 97; 
 78 34; 79 40; 80 144; 81 62; 82 95; 
 83 239; 84 76; 85 48; 86 43; 87 34; 
 88 35; 89 239; 90 273; 91 58; 92 91; 
 93 159; 94 172; 95 1000; 96 226; 97 37; 
 98 70; 99 59; 100 99; 101 113; 102 97; 
 103 451; 104 56; 105 67; 106 27; 107 43; 
 108 44; 109 41; 110 129; 111 63; 112 54; 
 113 256; 114 47; 115 178; 116 175; 117 153; 
 118 368; 119 414; 120 113; 121 29; 122 12; 
 123 17; 124 29; 125 107; 126 75; 127 68; 
 128 151; 129 230; 130 75; 131 187; 132 62; 
 133 588; 134 85; 135 67; 136 18; 137 54; 
 138 22; 139 37; 140 62; 141 40; 142 141; 
 143 142; 144 263; 145 42; 146 14; 150 37; 
 151 182; 152 93; 153 31; 154 85; 155 79; 
 156 44; 157 56; 158 57; 159 21; 160 13; 
 161 8; 163 25; 164 16; 165 34; 166 84; 
 168 255; 169 122; 170 66; 171 13; 173 86; 
 174 16; 175 15; 177 16; 178 19; 179 18; 
 180 28; 181 100; 182 178; 183 129; 184 47; 
 185 653; 186 108; 187 33; 189 69; 190 27; 
 191 38; 192 35; 193 181; 194 125; 195 65; 
 196 44; 197 35; 198 29; 199 9; 200 80; 
 201 37; 202 10; 203 10; 204 95; 205 42; 
 206 12; 207 44; 208 31; 209 852; 210 181; 
 211 57; 212 15; 213 14; 214 15; 215 22; 
 216 580; 217 982; 218 220; 219 81; 220 15; 
 223 20; 224 8; 225 49; 227 39; 228 10; 
 230 13; 232 34; 233 8; 239 13; 240 39; 
 241 30; 242 19; 243 16; 244 26; 255 8; 
 256 98; 258 24; 266 7; 267 17; 268 9; 
 269 17; 270 19; 271 23; 272 18; 273 9; 
 282 15; 283 22; 284 57; 285 16; 286 11; 
 287 8; 291 10; 298 12; 299 288; 300 88; 
 301 32; 302 8; 307 20; 312 5; 315 31; 
 330 17; 343 5; 355 22; 356 9; 357 5; 
 372 11; 389 29; 390 10; 405 9; 420 9; 

Name: M000360_A183007-101-xxx_NA_620736,44_PRED_MDN35_FAME_Calystegine B2 (1MEOX) (3TMS) BP
Synon: MST N: Calystegine B2 (1MEOX) (3TMS) BP
Synon: RI: 620736,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A183007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A183007-101-xxx_
Synon: MST SEL MASS: 217|185|389|209|256
Synon: METB: M000360_NA_preferred
Synon: METB N: (+)-calystegine B2
Synon: METB N: (1R,2S,3R,4S,5R)-1234-tetrahydroxynortropane
Synon: METB N: (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetraol
Synon: METB N: Calystegine B2
Synon: METB N: CALYSTEGINE B2
Synon: METB CAS: 127414-85-1
Synon: METB KEGG: C10851
Synon: METB MAPMAN: Calystegine B2
Synon: METB InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
Synon: METB InChIKey: FXFBVZOJVHCEDO-IBISWUOJSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a127f52a-9e98-44a3-a776-5c0c4abe9370.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H40N2O4Si3
MW: 420,767
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1216
Num Peaks: 159
 70 41; 71 15; 76 41; 77 22; 78 11; 
 80 67; 81 26; 82 37; 83 109; 84 26; 
 85 19; 86 19; 87 15; 88 15; 89 109; 
 90 172; 91 26; 92 37; 93 64; 94 105; 
 95 521; 96 109; 97 11; 98 37; 99 22; 
 100 86; 101 45; 102 15; 103 255; 104 30; 
 105 26; 106 11; 107 15; 108 22; 109 22; 
 110 45; 111 30; 112 22; 113 187; 114 30; 
 115 112; 116 94; 117 71; 118 255; 119 199; 
 120 64; 121 15; 124 11; 125 60; 126 49; 
 127 45; 128 97; 129 105; 130 56; 131 52; 
 133 363; 134 41; 135 37; 137 15; 138 15; 
 139 30; 140 45; 141 19; 142 101; 143 79; 
 144 195; 145 34; 150 15; 151 135; 152 56; 
 153 19; 154 49; 155 97; 156 45; 157 52; 
 158 56; 159 15; 163 15; 165 11; 166 52; 
 167 41; 168 187; 169 97; 170 49; 171 15; 
 173 60; 174 11; 175 11; 178 11; 179 11; 
 180 11; 181 75; 182 157; 183 86; 185 536; 
 186 71; 187 22; 189 52; 190 22; 191 56; 
 192 34; 193 60; 194 52; 195 30; 196 19; 
 197 26; 198 30; 200 105; 201 34; 203 15; 
 204 60; 205 26; 207 34; 209 805; 210 150; 
 211 37; 212 11; 213 11; 214 19; 215 15; 
 216 326; 217 1000; 218 191; 219 82; 220 15; 
 221 11; 225 26; 227 26; 228 11; 232 34; 
 240 60; 241 41; 242 26; 243 15; 244 26; 
 256 112; 257 34; 258 49; 259 11; 269 19; 
 270 19; 271 34; 272 19; 282 11; 283 19; 
 284 22; 287 11; 291 11; 298 15; 299 97; 
 300 45; 301 15; 307 15; 315 26; 330 15; 
 389 22; 405 45; 406 15; 420 22; 

Name: M000335_A183008-101-xxx_NA_608600,56_PRED_MDN35_FAME_Calystegine B3 (1MEOX) (4TMS) BP
Synon: MST N: Calystegine B3 (1MEOX) (4TMS) BP
Synon: RI: 608600,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A183008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A183008-101-xxx_
Synon: MST SEL MASS: 167|288|461|371|257
Synon: METB: M000335_NA_preferred
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetraol
Synon: METB N: Calystegine B3
Synon: METB CAS: 178231-95-3
Synon: METB KEGG: C10851
Synon: METB MAPMAN: Calystegine B3
Synon: METB InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5+,6+,7+/m0/s1
Synon: METB InChIKey: FXFBVZOJVHCEDO-NSULPUJOSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8913cf47-652c-4978-b71d-12b286d69754.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C20H48N2O4Si4
MW: 492,949
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1217
Num Peaks: 311
 70 36; 72 130; 76 63; 77 27; 78 4; 
 80 49; 81 33; 82 34; 83 25; 84 48; 
 85 24; 86 36; 87 25; 88 20; 89 353; 
 90 38; 91 21; 92 33; 93 107; 94 83; 
 95 237; 96 45; 97 15; 98 68; 99 48; 
 100 413; 101 121; 102 154; 103 372; 104 39; 
 105 48; 106 11; 107 10; 108 15; 109 13; 
 110 50; 111 29; 112 70; 113 98; 114 159; 
 115 170; 116 91; 117 111; 118 44; 119 85; 
 120 25; 121 13; 122 6; 123 6; 124 37; 
 125 126; 126 178; 127 54; 128 521; 129 217; 
 130 103; 131 154; 132 82; 133 416; 134 53; 
 135 31; 136 10; 137 9; 138 22; 139 86; 
 140 75; 141 43; 142 109; 143 87; 144 57; 
 145 24; 146 54; 150 21; 151 107; 152 90; 
 153 119; 154 87; 155 478; 156 113; 157 54; 
 158 112; 159 31; 160 17; 161 7; 162 11; 
 163 37; 164 13; 165 24; 166 76; 167 1000; 
 168 407; 169 143; 170 43; 171 46; 172 44; 
 173 58; 174 28; 175 16; 176 8; 177 10; 
 178 11; 179 17; 180 23; 181 38; 182 302; 
 183 74; 184 52; 185 278; 186 49; 187 28; 
 188 63; 189 111; 190 138; 191 278; 192 77; 
 193 48; 194 26; 195 17; 196 9; 197 18; 
 198 50; 199 18; 200 43; 201 14; 202 12; 
 203 61; 204 141; 205 78; 206 24; 207 21; 
 208 9; 209 82; 210 27; 211 17; 212 11; 
 213 22; 214 30; 215 54; 216 110; 217 269; 
 218 58; 219 24; 220 5; 221 18; 222 10; 
 223 17; 224 13; 225 13; 226 110; 227 47; 
 228 27; 229 82; 230 32; 231 12; 232 7; 
 233 5; 234 4; 235 3; 236 4; 237 6; 
 239 26; 240 27; 241 69; 242 62; 243 28; 
 244 16; 245 10; 246 4; 247 3; 248 1; 
 249 2; 250 9; 251 6; 252 6; 253 16; 
 254 23; 255 36; 256 113; 257 487; 258 150; 
 259 50; 260 11; 261 7; 262 2; 264 8; 
 265 17; 266 20; 267 35; 268 48; 269 34; 
 270 27; 271 15; 272 46; 273 16; 274 18; 
 275 4; 277 16; 278 7; 279 5; 280 8; 
 281 352; 282 145; 283 56; 284 18; 285 7; 
 286 12; 288 252; 289 64; 290 35; 291 19; 
 292 11; 293 4; 294 2; 295 3; 297 9; 
 298 6; 299 183; 300 46; 301 19; 302 9; 
 304 74; 305 38; 306 24; 307 12; 308 6; 
 309 4; 310 3; 311 1; 312 10; 313 16; 
 314 9; 315 6; 316 7; 317 4; 318 4; 
 320 4; 326 1; 328 12; 329 15; 330 11; 
 331 6; 332 2; 337 4; 338 3; 339 2; 
 340 6; 341 4; 342 9; 343 7; 344 7; 
 345 10; 346 8; 347 4; 348 3; 354 8; 
 355 9; 356 15; 357 13; 358 9; 359 5; 
 360 1; 361 1; 369 5; 371 199; 372 85; 
 373 38; 374 10; 375 8; 376 3; 378 1; 
 387 22; 388 11; 389 10; 390 6; 391 2; 
 392 3; 393 3; 394 2; 402 39; 403 16; 
 404 10; 405 7; 406 2; 419 1; 430 3; 
 431 2; 444 2; 445 4; 446 4; 447 5; 
 448 3; 449 4; 460 20; 461 420; 462 208; 
 463 109; 464 30; 465 13; 466 4; 467 3; 
 477 73; 478 30; 479 17; 480 7; 481 5; 
 482 2; 492 25; 493 15; 494 8; 495 4; 
 496 3; 

Name: M000000_A183009-101-xxx_NA_620201,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 620201,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A183009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A183009-101-xxx_
Synon: MST SEL MASS: 199|301|109|183|95
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c540eaba-5561-448b-a171-a6c5807894b3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1218
Num Peaks: 35
 83 211; 95 93; 101 66; 102 66; 103 110; 
 109 373; 117 309; 129 66; 131 66; 133 157; 
 143 75; 155 71; 183 137; 190 92; 199 1000; 
 200 137; 201 53; 213 84; 217 304; 218 53; 
 221 57; 226 53; 231 139; 244 44; 285 31; 
 301 137; 305 70; 316 44; 321 82; 331 104; 
 333 82; 347 57; 362 70; 465 95; 480 61; 

Name: M000870_A183010-101-xxx_NA_622330,12_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 622330,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A183010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A183010-101-xxx_
Synon: MST SEL MASS: 221|295|341|369|207
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/40f3607b-cc3d-4d0b-a111-b05b820095b9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1219
Num Peaks: 136
 72 3; 87 9; 103 9; 105 3; 107 3; 
 117 47; 118 6; 119 12; 129 6; 131 50; 
 133 56; 145 18; 146 9; 160 6; 164 3; 
 177 9; 189 6; 191 38; 192 12; 193 12; 
 205 32; 206 15; 207 402; 208 85; 209 53; 
 210 3; 221 1000; 222 223; 223 135; 224 18; 
 225 3; 227 3; 234 3; 235 3; 237 6; 
 248 3; 249 21; 250 6; 251 12; 253 3; 
 263 6; 265 38; 266 9; 267 47; 268 12; 
 269 3; 279 15; 281 270; 282 70; 283 38; 
 284 12; 285 3; 288 3; 295 276; 296 79; 
 297 50; 298 12; 307 3; 323 3; 324 3; 
 325 15; 326 6; 327 41; 328 12; 329 6; 
 333 3; 335 3; 337 6; 339 3; 340 6; 
 341 32; 342 15; 345 3; 354 6; 355 44; 
 356 15; 357 12; 359 3; 369 85; 370 32; 
 371 21; 377 3; 381 3; 382 3; 383 6; 
 385 9; 386 3; 392 3; 396 6; 399 9; 
 400 6; 401 29; 402 15; 403 12; 415 18; 
 416 9; 417 3; 423 3; 428 3; 429 6; 
 431 9; 434 3; 442 3; 443 6; 444 3; 
 445 3; 447 3; 452 6; 456 3; 457 3; 
 458 3; 459 6; 461 6; 464 3; 467 3; 
 473 3; 474 3; 477 3; 489 3; 502 3; 
 503 3; 504 3; 505 6; 508 3; 510 3; 
 514 3; 515 3; 531 3; 537 3; 545 3; 
 551 3; 553 3; 559 3; 562 6; 576 3; 
 596 3; 

Name: M000000_A183011-101-xxx_NA_617458,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 617458,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A183011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A183011-101-xxx_
Synon: MST SEL MASS: 465|480|333|217|231
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7d357611-9901-43f0-90a4-4c69a124ea4c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1220
Num Peaks: 41
 89 244; 102 152; 103 305; 117 665; 129 152; 
 130 183; 131 61; 132 61; 133 274; 143 274; 
 163 61; 169 61; 173 61; 190 91; 207 61; 
 217 1000; 218 244; 219 61; 221 91; 231 329; 
 232 61; 233 61; 244 122; 247 213; 257 122; 
 261 61; 263 122; 273 91; 275 61; 304 213; 
 305 122; 306 30; 321 91; 331 152; 333 122; 
 347 30; 362 91; 407 61; 422 91; 465 91; 
 480 61; 

Name: M000000_A183012-101-xxx_NA_617458,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 617458,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A183012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A183012-101-xxx_
Synon: MST SEL MASS: 465|480|333|217|231
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/839d73aa-7ccd-430f-9b8b-e7c9a122057a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1221
Num Peaks: 42
 89 208; 102 104; 103 139; 117 688; 129 139; 
 130 139; 131 104; 133 312; 143 278; 156 69; 
 163 69; 169 69; 189 69; 190 174; 191 69; 
 207 69; 217 1000; 218 208; 219 69; 221 104; 
 231 375; 232 69; 233 69; 244 139; 247 104; 
 257 69; 263 69; 304 139; 305 139; 321 174; 
 322 35; 331 208; 333 243; 334 69; 347 69; 
 362 104; 407 35; 422 69; 465 139; 466 35; 
 480 104; 481 35; 

Name: M000236_A183013-101-xxx_NA_618213,81_PRED_MDN35_FAME_Glucose, 3-O-methyl- (1MEOX) (4TMS)
Synon: MST N: Glucose, 3-O-methyl- (1MEOX) (4TMS)
Synon: RI: 618213,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A183013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A183013-101-xxx_
Synon: MST SEL MASS: 261|205|160|219|247
Synon: METB: M000236_D-_preferred
Synon: METB N: Glucose, 3-O-methyl-
Synon: METB KEGG: C01295
Synon: METB MAPMAN: 3-O-Methylglucose
Synon: METB InChI: InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1
Synon: METB InChIKey: RMTFNDVZYPHUEF-XZBKPIIZSA-N
Synon: METB CLASS: Sugar (O-Methyl)
Synon: METB: M000236_DL-_correct
Synon: METB N: Glucose, 3-O-methyl-
Synon: METB KEGG: C01295
Synon: METB MAPMAN: 3-O-Methylglucose
Synon: METB InChI: InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4?,5-,6+,7+/m0/s1
Synon: METB InChIKey: RMTFNDVZYPHUEF-XCXKOOTESA-N
Synon: METB CLASS: Sugar (O-Methyl)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9d1c2499-7f27-48ce-aa4b-10e8f8124e43.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C20H49NO6Si4
MW: 511,949
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1222
Num Peaks: 123
 71 47; 76 17; 77 11; 81 6; 82 14; 
 83 18; 84 13; 85 29; 86 13; 87 17; 
 89 532; 90 40; 91 23; 96 9; 97 12; 
 99 89; 100 42; 101 78; 103 537; 104 48; 
 105 84; 106 14; 107 3; 111 17; 112 6; 
 113 12; 114 12; 116 210; 118 36; 119 43; 
 120 6; 121 6; 126 3; 127 6; 129 225; 
 131 199; 133 220; 134 28; 135 17; 138 3; 
 141 4; 143 37; 144 6; 150 9; 151 3; 
 152 3; 154 3; 155 3; 157 482; 158 60; 
 160 524; 161 107; 162 29; 163 42; 164 6; 
 165 3; 169 10; 171 29; 172 18; 173 18; 
 174 7; 175 19; 177 73; 178 10; 179 4; 
 180 3; 182 4; 184 7; 186 21; 187 10; 
 189 100; 190 19; 191 31; 192 4; 193 3; 
 201 24; 202 7; 205 1000; 206 176; 207 89; 
 208 12; 209 3; 210 6; 214 15; 215 6; 
 217 341; 219 334; 220 60; 221 34; 222 4; 
 229 14; 230 7; 231 7; 233 49; 234 11; 
 235 4; 244 34; 245 13; 247 106; 248 22; 
 249 8; 261 415; 262 89; 263 37; 264 4; 
 268 4; 269 4; 270 4; 273 8; 274 8; 
 275 3; 277 16; 278 4; 279 4; 291 17; 
 292 4; 293 4; 300 4; 307 29; 308 6; 
 318 4; 351 10; 352 3; 

Name: M001003_A183014-101-xxx_NA_614049,31_TRUE_MDN35_FAME_Aspartic acid, N-(aminocarbonyl)- (4TMS)
Synon: MST N: Aspartic acid, N-(aminocarbonyl)- (4TMS)
Synon: RI: 614049,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A183014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A183014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001003_NA_correct
Synon: METB N: Aspartic acid, N-(aminocarbonyl)-
Synon: METB N: carbamyl-L-aspartic acid
Synon: METB N: L-ureidosuccinic acid
Synon: METB N: N-(aminocarbonyl)-L-aspartic acid
Synon: METB N: N-CARBAMOYL-L-ASPARTATE
Synon: METB N: N-carbamoyl-L-aspartic acid
Synon: METB KEGG: C00438
Synon: METB InChI: InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1
Synon: METB InChIKey: HLKXYZVTANABHZ-REOHCLBHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4df58a30-6476-457a-878d-1236bee38fec.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H40N2O5Si4
MW: 464,852
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1223
Num Peaks: 74
 70 411; 71 51; 72 242; 76 75; 77 40; 
 83 10; 84 46; 85 25; 86 28; 87 13; 
 88 6; 89 6; 92 2; 98 28; 99 95; 
 100 848; 101 108; 102 43; 104 4; 114 51; 
 115 38; 116 120; 117 221; 118 17; 119 14; 
 125 17; 128 10; 129 38; 130 148; 131 126; 
 132 92; 133 202; 135 13; 141 11; 142 20; 
 144 34; 146 89; 155 6; 157 13; 158 6; 
 159 11; 160 167; 171 86; 172 47; 173 26; 
 174 52; 185 28; 188 191; 189 185; 190 32; 
 204 15; 215 17; 216 27; 217 13; 218 53; 
 229 15; 230 18; 232 1000; 233 202; 234 83; 
 235 7; 241 9; 245 62; 259 11; 285 2; 
 287 53; 318 2; 331 7; 335 2; 347 202; 
 348 61; 349 26; 449 22; 582 1; 

Name: M001004_A183015-101-xxx_NA_626203,75_PRED_MDN35_FAME_Epinephrine (3TMS)
Synon: MST N: Epinephrine (3TMS)
Synon: RI: 626203,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A183015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A183015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001004_NA_correct
Synon: METB N: (+-)-adrenaline
Synon: METB N: (+-)-epinephrine
Synon: METB N: 2-(methylamino)-1-(3,4-dihydroxyphenyl)ethanol
Synon: METB N: 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
Synon: METB N: adrenaline
Synon: METB N: dl-adrenaline
Synon: METB N: Epinephrine
Synon: METB N: epinephrine racemic
Synon: METB N: racepinefrina
Synon: METB N: racepinefrine
Synon: METB N: racepinefrinum
Synon: METB KEGG: C00788
Synon: METB InChI: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
Synon: METB InChIKey: UCTWMZQNUQWSLP-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5a9c894c-4037-44d8-8fb3-86cd2409708f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H37NO3Si3
MW: 399,748
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1224
Num Peaks: 319
 70 19; 71 19; 72 49; 76 79; 77 74; 
 78 11; 79 18; 80 1; 81 4; 82 2; 
 83 18; 84 5; 85 11; 86 10; 87 11; 
 88 153; 89 42; 90 17; 91 53; 92 8; 
 93 9; 94 2; 95 7; 96 1; 97 2; 
 98 1; 99 7; 100 13; 101 13; 102 21; 
 103 37; 104 15; 105 43; 106 5; 107 10; 
 108 3; 109 8; 110 2; 111 3; 113 2; 
 114 4; 115 41; 116 18; 117 31; 118 18; 
 119 32; 120 6; 121 11; 122 1; 123 3; 
 124 0; 125 1; 126 1; 127 2; 128 5; 
 129 11; 130 114; 131 57; 132 15; 133 78; 
 134 12; 135 31; 136 13; 137 21; 138 3; 
 139 1; 141 1; 142 0; 143 5; 144 10; 
 145 10; 146 16; 150 9; 151 22; 152 3; 
 153 2; 154 0; 155 1; 156 0; 157 1; 
 158 1; 159 4; 160 4; 161 21; 162 22; 
 163 25; 164 7; 165 25; 166 15; 167 6; 
 168 1; 169 0; 170 0; 171 0; 172 0; 
 173 2; 174 3; 175 13; 176 6; 177 43; 
 178 11; 179 100; 180 20; 181 16; 182 3; 
 183 1; 184 0; 185 0; 186 1; 187 1; 
 188 3; 189 7; 190 9; 191 29; 192 28; 
 193 134; 194 24; 195 16; 196 3; 197 1; 
 198 0; 199 0; 200 0; 201 0; 202 1; 
 203 3; 204 7; 205 26; 206 14; 207 34; 
 208 8; 209 14; 210 4; 211 2; 212 0; 
 213 0; 214 0; 215 0; 216 0; 217 1; 
 218 6; 219 9; 220 23; 221 17; 222 36; 
 223 17; 224 5; 225 2; 226 0; 227 0; 
 228 0; 229 0; 230 0; 231 0; 232 1; 
 233 5; 234 3; 235 14; 236 5; 237 17; 
 238 4; 239 2; 240 1; 241 0; 242 0; 
 244 0; 245 0; 246 0; 247 2; 248 2; 
 249 11; 250 5; 251 46; 252 11; 253 8; 
 254 2; 255 1; 256 0; 257 0; 259 0; 
 260 0; 261 0; 262 1; 263 3; 264 6; 
 265 48; 266 13; 267 71; 268 20; 269 8; 
 270 1; 271 0; 276 0; 277 1; 278 1; 
 279 10; 280 11; 281 84; 282 24; 283 11; 
 284 2; 285 0; 286 0; 288 0; 292 0; 
 293 1; 294 80; 295 23; 296 12; 297 2; 
 298 1; 299 0; 300 0; 301 0; 303 0; 
 304 0; 306 0; 307 0; 308 8; 309 7; 
 310 6; 311 2; 312 1; 313 1; 314 0; 
 315 1; 316 0; 317 0; 318 0; 320 0; 
 321 0; 322 0; 323 0; 325 3; 326 1; 
 327 0; 328 1; 329 0; 330 1; 331 1; 
 332 0; 333 0; 334 0; 336 0; 339 9; 
 340 3; 341 2; 342 0; 343 0; 344 0; 
 346 0; 349 0; 350 0; 351 0; 352 1; 
 353 9; 354 35; 355 1000; 356 390; 357 176; 
 358 45; 359 12; 360 3; 361 1; 362 1; 
 363 0; 364 0; 365 0; 367 0; 368 0; 
 372 0; 376 0; 377 0; 378 0; 379 0; 
 380 0; 381 0; 382 0; 383 0; 384 10; 
 385 3; 386 1; 387 0; 388 0; 391 0; 
 392 0; 393 0; 394 0; 396 0; 397 0; 
 411 0; 412 0; 414 0; 426 0; 427 0; 
 429 0; 431 0; 441 0; 443 0; 447 0; 
 450 0; 457 0; 464 0; 465 0; 467 0; 
 478 0; 481 0; 482 0; 487 0; 497 0; 
 501 0; 503 0; 521 0; 527 0; 537 0; 
 573 0; 579 0; 587 0; 598 0; 

Name: M001005_A183016-101-xxx_NA_625143,06_PRED_MDN35_FAME_Pyridoxal (1MEOX) (2TMS) BP
Synon: MST N: Pyridoxal (1MEOX) (2TMS) BP
Synon: RI: 625143,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A183016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A183016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001005_NA_correct
Synon: METB N: 3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE
Synon: METB N: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
Synon: METB N: pyridoxal
Synon: METB N: Pyridoxal
Synon: METB N: pyridoxaldehyde
Synon: METB KEGG: C00250
Synon: METB InChI: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
Synon: METB InChIKey: RADKZDMFGJYCBB-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8feed6e8-8d10-457f-99c2-f5d4944f660b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H28N2O3Si2
MW: 340,566
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1225
Num Peaks: 167
 70 76; 71 37; 76 155; 77 214; 78 79; 
 79 83; 80 24; 81 22; 82 9; 83 91; 
 84 130; 85 52; 86 19; 87 20; 89 506; 
 90 46; 91 265; 92 97; 93 38; 94 20; 
 95 40; 96 12; 97 38; 98 29; 99 23; 
 100 59; 101 7; 102 26; 103 69; 104 54; 
 105 23; 106 43; 107 15; 108 33; 109 51; 
 110 31; 111 28; 112 8; 113 3; 114 4; 
 115 3; 116 14; 117 27; 118 108; 119 137; 
 120 112; 121 29; 122 16; 123 33; 124 46; 
 125 9; 126 8; 128 4; 129 4; 130 18; 
 131 82; 132 19; 133 72; 134 27; 135 26; 
 136 36; 137 6; 138 18; 141 7; 143 9; 
 144 3; 145 82; 146 20; 150 74; 151 27; 
 152 8; 153 3; 155 3; 156 4; 157 3; 
 159 2; 160 9; 162 42; 163 10; 164 53; 
 165 42; 166 72; 167 25; 171 2; 172 34; 
 173 12; 175 18; 176 47; 177 44; 178 107; 
 179 24; 180 55; 181 47; 182 9; 183 4; 
 186 5; 187 91; 188 20; 189 41; 190 19; 
 191 131; 192 106; 193 70; 194 43; 195 14; 
 196 14; 201 4; 202 2; 203 344; 204 108; 
 205 266; 206 53; 207 30; 208 28; 209 11; 
 211 3; 217 29; 218 19; 219 397; 220 99; 
 221 130; 222 29; 223 10; 224 18; 232 3; 
 233 14; 234 156; 235 86; 236 65; 237 74; 
 238 114; 239 25; 240 12; 248 4; 249 6; 
 250 22; 251 14; 252 90; 253 26; 254 7; 
 263 11; 264 18; 265 135; 266 107; 267 38; 
 268 18; 269 2; 277 46; 278 25; 279 58; 
 280 30; 282 21; 293 538; 294 185; 295 68; 
 296 10; 307 411; 308 256; 309 1000; 310 290; 
 311 105; 312 19; 313 3; 325 11; 326 7; 
 327 4; 341 5; 

Name: M000000_A183017-101-xxx_NA_619753,56_PRED_MDN35_FAME_Unknown#sst-cgl-072
Synon: MST N: Unknown#sst-cgl-072
Synon: RI: 619753,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A183017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A183017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3b3ec068-ebd5-4244-9843-47389a218056.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1226
Num Peaks: 136
 70 15; 71 6; 72 91; 76 8; 77 4; 
 82 2; 85 6; 86 21; 87 6; 88 6; 
 97 2; 98 23; 99 21; 100 122; 101 17; 
 102 8; 105 4; 112 2; 114 8; 115 15; 
 116 35; 117 21; 118 4; 119 6; 121 4; 
 126 2; 130 10; 131 95; 132 19; 133 97; 
 134 14; 135 8; 140 6; 143 17; 144 10; 
 145 6; 150 8; 151 2; 155 4; 158 81; 
 159 12; 160 10; 161 8; 162 6; 167 2; 
 170 33; 171 10; 172 151; 173 42; 174 124; 
 175 17; 176 8; 184 2; 185 2; 186 4; 
 187 4; 188 100; 189 69; 190 19; 195 2; 
 200 27; 201 6; 202 8; 204 42; 205 10; 
 206 6; 207 6; 212 2; 213 2; 214 17; 
 215 6; 216 8; 221 10; 222 2; 223 2; 
 229 4; 230 6; 232 4; 241 129; 242 33; 
 243 19; 244 8; 245 4; 246 12; 247 4; 
 248 2; 255 17; 257 6; 259 10; 260 4; 
 261 2; 262 17; 263 4; 264 2; 283 4; 
 285 2; 288 8; 289 2; 290 2; 302 6; 
 303 6; 304 64; 305 19; 306 10; 313 2; 
 315 17; 316 8; 317 8; 327 2; 329 19; 
 330 12; 331 1000; 332 309; 333 149; 334 33; 
 335 8; 336 2; 345 2; 346 2; 357 12; 
 358 4; 359 6; 360 2; 372 2; 373 2; 
 374 2; 403 166; 404 64; 405 87; 406 27; 
 407 14; 408 2; 447 93; 448 37; 449 21; 
 450 6; 

Name: M000000_A183018-101-xxx_NA_621444,19_PRED_MDN35_FAME_Unknown#sst-cgl-073
Synon: MST N: Unknown#sst-cgl-073
Synon: RI: 621444,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A183018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A183018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/18f43881-ed42-4558-90f6-657f2ae447d7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1227
Num Peaks: 67
 70 138; 72 48; 100 177; 102 39; 103 194; 
 104 24; 112 145; 115 39; 116 51; 130 56; 
 132 48; 133 77; 135 29; 143 75; 152 22; 
 169 77; 171 208; 172 46; 174 63; 175 56; 
 183 34; 188 82; 189 269; 190 41; 200 24; 
 201 36; 203 1000; 204 177; 216 128; 221 34; 
 232 337; 237 15; 241 27; 243 140; 244 36; 
 245 53; 247 68; 249 15; 257 36; 258 34; 
 259 245; 260 51; 261 109; 262 29; 263 31; 
 271 24; 273 58; 274 39; 275 34; 288 17; 
 301 133; 302 34; 303 19; 304 73; 329 860; 
 330 286; 331 194; 332 46; 333 36; 355 15; 
 359 17; 376 15; 391 29; 403 36; 431 34; 
 446 46; 447 24; 

Name: M000000_A183019-101-xxx_NA_621577,62_PRED_MDN35_FAME_Unknown#sst-cgl-074
Synon: MST N: Unknown#sst-cgl-074
Synon: RI: 621577,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A183019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A183019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ac958531-7dbe-4698-82eb-5475cc61d68b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1228
Num Peaks: 153
 72 50; 78 41; 82 37; 85 34; 92 14; 
 96 25; 100 247; 101 123; 102 67; 103 178; 
 106 14; 107 16; 110 18; 111 23; 113 44; 
 114 117; 116 94; 117 199; 128 39; 129 178; 
 130 119; 132 39; 133 178; 138 16; 142 50; 
 143 50; 146 20; 152 25; 153 16; 157 41; 
 164 14; 168 30; 169 64; 170 41; 171 146; 
 172 39; 174 103; 175 57; 177 25; 179 20; 
 181 23; 183 50; 187 21; 189 178; 190 48; 
 191 71; 200 28; 203 1000; 204 355; 205 130; 
 207 75; 208 21; 211 36; 213 20; 216 126; 
 217 290; 219 48; 221 71; 223 27; 225 23; 
 228 32; 229 46; 232 410; 233 94; 234 44; 
 237 14; 241 27; 243 162; 244 55; 245 71; 
 246 28; 247 98; 248 34; 249 14; 250 12; 
 259 238; 260 60; 261 82; 265 16; 269 16; 
 270 12; 273 75; 274 48; 275 39; 279 16; 
 283 23; 284 16; 285 32; 286 16; 297 12; 
 299 41; 301 135; 304 73; 305 53; 307 41; 
 309 16; 311 12; 312 9; 323 11; 327 30; 
 328 12; 331 131; 332 48; 333 46; 336 9; 
 341 14; 342 11; 344 9; 347 18; 348 18; 
 349 11; 356 12; 359 21; 373 20; 375 44; 
 376 18; 384 9; 388 12; 393 11; 398 9; 
 402 11; 403 25; 408 11; 411 9; 415 12; 
 417 14; 422 9; 428 9; 433 14; 435 14; 
 437 30; 438 23; 439 11; 446 32; 447 28; 
 448 20; 473 9; 479 9; 481 7; 495 11; 
 504 9; 516 9; 517 9; 522 9; 530 9; 
 535 9; 539 9; 540 12; 543 9; 546 7; 
 556 9; 563 11; 569 11; 

Name: M000116_A184001-101-xxx_NA_650574,94_TRUE_MDN35_FAME_Benzoic acid, 4-amino- (2TMS)
Synon: MST N: Benzoic acid, 4-amino- (2TMS)
Synon: RI: 650574,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A184001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184001-101-xxx_
Synon: MST SEL MASS: 266|281|222|192|126
Synon: METB: M000116_no_preferred
Synon: METB N: 4-Aminobenzoesaeure
Synon: METB N: 4-aminobenzoic acid
Synon: METB N: 4-Aminobenzoic acid
Synon: METB N: 4-Amino-benzoic acid
Synon: METB N: ABEE
Synon: METB N: Benzoic acid, 4-amino-
Synon: METB N: p- Aminobenzoic acid
Synon: METB N: PABA
Synon: METB N: p-Aminobenzoesaeure
Synon: METB N: p-aminobenzoic acid
Synon: METB N: p-Aminobenzoic acid
Synon: METB N: para-aminobenzoic acid
Synon: METB N: Vitamin- H1
Synon: METB CAS: 150-13-0
Synon: METB KEGG: C00568
Synon: METB MAPMAN: 4-Aminobenzoate
Synon: METB InChI: InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
Synon: METB InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e4976894-e2a9-4c77-bb8a-8d4bad369cc1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H23NO2Si2
MW: 281,499
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1233
Num Peaks: 164
 70 50; 71 19; 72 40; 76 41; 77 67; 
 78 27; 79 66; 80 14; 81 18; 82 11; 
 83 35; 84 40; 85 13; 86 10; 87 10; 
 88 5; 89 35; 90 36; 91 124; 92 82; 
 93 42; 94 30; 95 34; 96 28; 97 13; 
 98 11; 99 4; 100 8; 101 5; 102 14; 
 103 32; 104 41; 105 51; 106 54; 107 29; 
 108 26; 109 11; 110 8; 111 11; 112 2; 
 113 3; 114 2; 115 14; 116 6; 117 36; 
 118 76; 119 115; 120 181; 121 76; 122 34; 
 123 21; 124 7; 125 17; 126 118; 127 12; 
 128 5; 129 4; 130 15; 131 39; 132 123; 
 133 68; 134 185; 135 41; 136 18; 137 6; 
 138 2; 139 2; 141 3; 142 3; 143 5; 
 144 5; 145 7; 146 70; 150 120; 151 21; 
 152 6; 153 2; 154 2; 155 3; 156 3; 
 158 5; 159 3; 160 14; 161 6; 162 75; 
 163 20; 164 41; 165 14; 166 5; 167 3; 
 168 2; 169 2; 174 4; 175 3; 176 228; 
 177 38; 178 136; 179 28; 180 12; 181 4; 
 182 3; 190 29; 191 10; 192 1000; 193 203; 
 194 67; 195 16; 196 4; 204 3; 205 4; 
 206 121; 207 60; 208 32; 209 12; 210 3; 
 218 2; 220 12; 221 9; 222 917; 223 222; 
 224 89; 225 15; 226 3; 232 2; 234 3; 
 236 6; 237 3; 238 2; 239 2; 240 2; 
 241 2; 242 2; 243 2; 244 2; 245 2; 
 246 2; 247 2; 248 2; 249 2; 250 16; 
 251 6; 252 4; 253 2; 254 2; 264 3; 
 265 11; 266 946; 267 254; 268 99; 269 17; 
 270 4; 272 3; 273 3; 274 4; 275 4; 
 276 4; 277 3; 278 2; 280 22; 281 678; 
 282 175; 283 69; 284 12; 285 4; 

Name: M000000_A184002-101-xxx_NA_623127,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 623127,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A184002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184002-101-xxx_
Synon: MST SEL MASS: 169|374|242|284|269
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/eddae94f-f158-4771-bf0e-2e2b6bedc348.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1234
Num Peaks: 116
 70 9; 71 8; 72 24; 76 12; 77 14; 
 78 1; 79 5; 80 14; 81 97; 82 7; 
 83 8; 85 13; 87 6; 88 5; 89 15; 
 92 2; 93 13; 94 8; 95 54; 96 13; 
 97 16; 98 22; 99 13; 100 6; 101 48; 
 106 2; 107 9; 108 2; 109 5; 110 3; 
 111 5; 112 13; 113 3; 115 7; 117 112; 
 118 8; 119 17; 121 6; 122 1; 123 7; 
 124 5; 125 14; 126 8; 127 9; 131 27; 
 132 6; 133 76; 134 12; 135 8; 137 6; 
 138 27; 139 15; 140 8; 150 2; 151 8; 
 152 5; 153 57; 154 57; 155 22; 166 27; 
 167 64; 168 13; 169 1000; 170 577; 171 100; 
 172 16; 175 6; 179 9; 180 1; 181 6; 
 182 9; 183 5; 193 2; 194 12; 195 27; 
 196 3; 197 2; 199 2; 205 21; 206 3; 
 207 2; 209 1; 210 12; 211 3; 212 3; 
 227 2; 239 12; 240 3; 241 33; 242 50; 
 243 16; 255 6; 256 2; 257 2; 267 1; 
 268 2; 269 20; 270 7; 271 5; 283 3; 
 284 30; 285 5; 286 2; 313 1; 329 14; 
 330 5; 331 2; 358 2; 359 15; 360 3; 
 373 1; 374 23; 375 8; 376 5; 377 1; 
 390 1; 

Name: M000000_A184003-101-xxx_NA_618892,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 618892,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A184003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184003-101-xxx_
Synon: MST SEL MASS: 329|217|117|204|231
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b9c2dd87-a5bf-4ca3-ada4-20e8e8e3a61a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1235
Num Peaks: 149
 70 38; 71 40; 72 137; 76 68; 77 97; 
 79 43; 80 20; 81 34; 82 35; 83 193; 
 84 503; 85 95; 86 30; 87 69; 88 34; 
 89 389; 90 33; 91 22; 94 22; 96 64; 
 97 17; 98 32; 99 84; 100 120; 101 236; 
 102 64; 103 604; 104 62; 105 36; 108 32; 
 109 20; 110 24; 111 58; 112 29; 113 178; 
 114 70; 115 171; 116 193; 117 1000; 118 98; 
 119 87; 120 9; 122 18; 124 12; 126 26; 
 127 33; 128 114; 129 537; 130 136; 131 262; 
 132 89; 133 512; 134 71; 135 64; 136 30; 
 138 9; 141 27; 142 42; 143 168; 144 75; 
 145 48; 146 16; 150 52; 151 20; 152 22; 
 155 23; 156 250; 157 171; 158 71; 159 154; 
 160 58; 161 22; 163 136; 164 25; 168 66; 
 169 79; 170 123; 171 33; 172 19; 173 185; 
 174 37; 175 40; 177 56; 182 67; 183 25; 
 184 70; 185 30; 186 24; 187 12; 189 256; 
 190 58; 191 399; 192 71; 193 28; 194 6; 
 196 36; 197 23; 198 119; 199 30; 200 21; 
 201 27; 202 94; 203 228; 204 369; 205 123; 
 206 38; 210 46; 211 28; 212 12; 213 6; 
 215 39; 216 30; 217 680; 218 489; 219 129; 
 220 32; 221 17; 222 6; 224 38; 226 279; 
 227 51; 228 14; 230 52; 231 261; 232 65; 
 233 126; 234 25; 239 29; 240 18; 243 81; 
 244 35; 245 33; 246 51; 258 23; 272 25; 
 300 51; 301 18; 303 6; 314 21; 315 6; 
 316 32; 317 18; 318 49; 319 34; 320 15; 
 329 123; 330 36; 331 12; 404 25; 

Name: M000000_A184004-101-xxx_NA_623755,44_PRED_MDN35_FAME_similar to NA (Hexopyranose like)
Synon: MST N: similar to NA (Hexopyranose like)
Synon: RI: 623755,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A184004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184004-101-xxx_
Synon: MST SEL MASS: 204|191|217|129|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7b754eba-b599-428e-8fff-2335779a3f0d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1236
Num Peaks: 23
 72 57; 76 21; 89 36; 101 97; 103 190; 
 117 160; 129 163; 131 85; 133 175; 134 24; 
 143 60; 189 106; 191 746; 192 127; 193 54; 
 203 27; 204 1000; 205 208; 206 73; 217 375; 
 218 85; 219 39; 305 21; 

Name: M000000_A184005-101-xxx_NA_622274,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 622274,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A184005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184005-101-xxx_
Synon: MST SEL MASS: 329|217|117|204|231
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/423a8c10-605f-48bd-87b4-472c23a0b4c1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1237
Num Peaks: 184
 71 8; 72 143; 76 34; 77 34; 78 8; 
 80 25; 83 185; 84 681; 86 17; 87 59; 
 88 17; 89 261; 90 50; 96 76; 98 50; 
 99 34; 100 168; 101 218; 102 76; 103 866; 
 104 59; 105 42; 108 25; 110 34; 111 42; 
 112 8; 113 92; 114 50; 115 118; 116 160; 
 117 1000; 118 101; 119 471; 120 25; 121 8; 
 122 8; 127 8; 128 101; 129 471; 130 76; 
 131 277; 132 17; 133 563; 134 84; 135 92; 
 136 34; 138 17; 142 25; 143 109; 144 92; 
 145 17; 150 42; 151 34; 153 17; 154 25; 
 155 42; 156 202; 157 109; 158 34; 159 168; 
 160 118; 161 34; 163 76; 164 25; 167 17; 
 168 109; 169 59; 170 143; 171 25; 172 59; 
 173 67; 174 8; 175 42; 177 42; 178 34; 
 181 17; 182 67; 183 25; 184 59; 185 34; 
 186 34; 187 8; 189 277; 190 50; 191 303; 
 192 25; 193 8; 196 34; 197 25; 198 109; 
 199 25; 200 17; 201 34; 202 84; 203 160; 
 204 546; 205 143; 206 193; 207 50; 208 17; 
 210 25; 211 17; 214 8; 215 84; 217 849; 
 218 361; 219 134; 220 50; 224 25; 226 311; 
 227 50; 228 17; 229 25; 230 50; 231 176; 
 232 50; 233 193; 234 50; 235 8; 239 8; 
 240 8; 243 17; 244 17; 246 8; 256 8; 
 258 50; 259 8; 261 8; 272 25; 274 8; 
 279 8; 282 8; 284 17; 286 8; 292 67; 
 293 8; 300 34; 301 8; 307 8; 311 8; 
 313 8; 314 76; 315 25; 316 42; 317 17; 
 318 76; 319 67; 320 17; 321 8; 325 8; 
 326 8; 329 25; 330 17; 333 8; 341 8; 
 342 8; 343 17; 352 8; 354 8; 357 8; 
 358 8; 362 8; 386 8; 399 8; 417 8; 
 419 8; 420 8; 429 8; 447 8; 452 17; 
 457 8; 459 8; 461 8; 462 17; 476 8; 
 477 8; 483 8; 484 8; 490 8; 524 8; 
 539 8; 561 8; 567 8; 579 8; 

Name: M000622_A184007-101-xxx_NA_571408,44_TRUE_MDN35_FAME_Tagatose (1MEOX) (5TMS) BP
Synon: MST N: Tagatose (1MEOX) (5TMS) BP
Synon: RI: 571408,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A184007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184007-101-xxx_
Synon: MST SEL MASS: 307|217|277|364|335
Synon: METB: M000622_DL-_correct
Synon: METB N: (mixed anomer) L-1,3,4,5,6-Pentahydroxy-hexan-2-one
Synon: METB N: alpha-D-tagatopyranose
Synon: METB N: D-(&#8722;)-Tagatose
Synon: METB N: D-Tagatose
Synon: METB N: Tagatose
Synon: METB KEGG: C00691
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2
Synon: METB InChIKey: BJHIKXHVCXFQLS-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, ketose)
Synon: METB: M000622_D-_preferred
Synon: METB N: (mixed anomer) L-1,3,4,5,6-Pentahydroxy-hexan-2-one
Synon: METB N: alpha-D-tagatopyranose
Synon: METB N: D-(&#8722;)-Tagatose
Synon: METB N: D-Tagatose
Synon: METB N: Tagatose
Synon: METB CAS: 87-81-0
Synon: METB KEGG: C00247
Synon: METB InChI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1
Synon: METB InChIKey: LKDRXBCSQODPBY-VANKVMQKSA-N
Synon: METB CLASS: Sugar (Hexose, ketose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cacd4f8f-4a3c-4358-9924-8824f2db4bed.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1238
Num Peaks: 132
 85 9; 86 4; 87 13; 88 14; 89 142; 
 90 13; 91 4; 94 1; 98 3; 99 6; 
 100 23; 101 29; 102 10; 103 1000; 104 99; 
 105 47; 106 2; 111 2; 112 2; 113 10; 
 114 25; 115 15; 116 12; 117 148; 118 18; 
 119 19; 120 2; 126 7; 127 5; 128 8; 
 129 98; 130 19; 131 54; 132 10; 133 185; 
 134 25; 135 12; 140 3; 141 3; 142 13; 
 143 20; 144 5; 145 13; 146 4; 150 6; 
 151 3; 154 3; 156 6; 157 21; 158 8; 
 159 8; 161 4; 163 21; 164 4; 168 4; 
 170 3; 172 40; 173 44; 174 11; 175 18; 
 176 4; 177 10; 180 3; 184 2; 185 2; 
 186 5; 187 4; 188 8; 189 117; 190 26; 
 191 52; 192 10; 193 5; 198 3; 200 4; 
 201 21; 202 12; 203 10; 204 30; 205 49; 
 206 10; 207 12; 214 9; 215 4; 216 16; 
 217 641; 218 145; 219 67; 220 9; 221 16; 
 229 4; 230 6; 231 17; 232 5; 233 3; 
 235 4; 242 4; 243 3; 244 14; 245 6; 
 246 4; 247 6; 256 9; 257 3; 260 6; 
 261 4; 262 6; 263 13; 264 3; 274 3; 
 275 6; 276 5; 277 48; 278 18; 279 8; 
 288 3; 291 6; 305 3; 306 3; 307 194; 
 308 59; 309 31; 310 6; 330 3; 333 3; 
 334 5; 335 12; 336 5; 337 2; 364 23; 
 365 7; 366 4; 

Name: M000332_A184009-101-xxx_NA_622338,06_PRED_MDN35_FAME_Calystegine B4 (1MEOX) (4TMS)
Synon: MST N: Calystegine B4 (1MEOX) (4TMS)
Synon: RI: 622338,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A184009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184009-101-xxx_
Synon: MST SEL MASS: 167|288|461|371|257
Synon: METB: M000332_NA_preferred
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetraol
Synon: METB N: Calystegine B4
Synon: METB KEGG: C10851
Synon: METB MAPMAN: Calystegine B4
Synon: METB InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5-,6+,7-/m1/s1
Synon: METB InChIKey: FXFBVZOJVHCEDO-XHQAPYKUSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cc0c87c1-cc14-477e-a9a5-82e2f1a56599.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C20H48N2O4Si4
MW: 492,949
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1239
Num Peaks: 182
 76 26; 80 37; 81 24; 82 26; 85 21; 
 89 185; 90 27; 91 28; 92 33; 93 77; 
 94 65; 95 172; 96 20; 98 43; 100 385; 
 101 65; 102 166; 103 428; 104 54; 105 41; 
 106 11; 107 11; 110 43; 111 19; 112 62; 
 113 79; 114 142; 115 151; 116 52; 118 40; 
 119 64; 120 17; 121 8; 124 55; 125 62; 
 126 174; 128 554; 129 168; 130 101; 131 100; 
 133 405; 134 52; 135 28; 139 70; 140 70; 
 141 37; 142 95; 143 58; 144 63; 150 18; 
 151 72; 152 80; 153 151; 154 63; 155 560; 
 156 94; 157 52; 158 120; 159 32; 163 31; 
 164 15; 165 20; 167 1000; 168 385; 169 110; 
 170 31; 171 20; 172 39; 173 60; 179 16; 
 180 20; 182 390; 183 79; 185 402; 186 60; 
 187 30; 188 73; 189 68; 190 159; 191 354; 
 193 55; 194 22; 195 16; 196 8; 197 24; 
 198 85; 200 86; 201 16; 202 28; 203 89; 
 204 99; 205 92; 206 19; 209 90; 210 22; 
 212 12; 213 18; 214 43; 215 47; 216 141; 
 217 355; 218 107; 219 30; 221 27; 223 23; 
 225 12; 226 187; 227 65; 229 79; 230 29; 
 239 34; 240 40; 241 66; 242 65; 243 22; 
 250 15; 253 24; 254 29; 255 74; 256 164; 
 257 651; 258 157; 259 56; 260 13; 264 17; 
 265 30; 267 69; 268 102; 269 52; 270 42; 
 271 17; 272 77; 277 24; 278 30; 279 16; 
 281 575; 282 245; 283 92; 284 27; 286 15; 
 288 476; 289 104; 290 64; 291 40; 297 21; 
 299 337; 300 75; 301 27; 304 146; 305 62; 
 306 36; 312 11; 313 34; 314 13; 315 11; 
 328 17; 330 9; 342 15; 343 11; 354 11; 
 355 30; 356 27; 357 14; 358 12; 371 348; 
 372 125; 373 56; 374 15; 387 67; 388 25; 
 389 15; 402 55; 403 24; 461 923; 462 360; 
 463 202; 464 52; 465 15; 477 24; 492 54; 
 493 24; 494 11; 

Name: M000218_A184010-101-xxx_NA_676004,19_TRUE_MDN35_FAME_Cinnamic acid, 4-methoxy-, trans- (1TMS)
Synon: MST N: Cinnamic acid, 4-methoxy-, trans- (1TMS)
Synon: RI: 676004,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A184010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184010-101-xxx_
Synon: MST SEL MASS: 235|250|161|191|121
Synon: METB: M000218_E-_preferred
Synon: METB N: (E)-3-(4-Methoxy-phenyl)-acrylic acid
Synon: METB N: 2-Propenoic acid, 3-(4-methoxyphenyl)-
Synon: METB N: 3-(4-methoxyphenyl)acrylic acid
Synon: METB N: 4-Methoxycinnamic acid
Synon: METB N: Cinnamic acid, 4-methoxy-
Synon: METB N: trans-3-(4-Methoxyphenyl)acrylic acid
Synon: METB CAS: 943-89-5
Synon: METB MAPMAN: 4-Methoxycinnamate
Synon: METB InChI: InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
Synon: METB InChIKey: AFDXODALSZRGIH-QPJJXVBHSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/40b97154-c934-4adc-8f99-c703dde1e548.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H18O3Si
MW: 250,366
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1240
Num Peaks: 193
 70 5; 71 5; 72 20; 76 63; 77 196; 
 78 25; 79 105; 80 8; 81 3; 82 2; 
 83 3; 84 2; 85 5; 86 6; 87 10; 
 88 20; 89 280; 90 197; 91 36; 92 69; 
 93 7; 94 2; 95 2; 96 2; 97 1; 
 98 5; 99 7; 100 2; 101 32; 102 82; 
 103 107; 104 15; 105 28; 106 5; 107 7; 
 108 10; 109 3; 110 1; 111 1; 112 0; 
 113 1; 114 1; 115 17; 116 22; 117 116; 
 118 210; 119 22; 120 4; 121 255; 122 23; 
 123 2; 124 1; 125 1; 126 1; 127 2; 
 128 2; 129 5; 130 8; 131 17; 132 82; 
 133 330; 134 55; 135 12; 136 2; 137 1; 
 138 0; 139 0; 141 0; 142 9; 143 5; 
 144 4; 145 53; 146 22; 150 2; 151 4; 
 152 1; 153 1; 154 0; 155 0; 156 0; 
 157 0; 158 1; 159 11; 160 35; 161 1000; 
 162 105; 163 18; 164 2; 165 97; 166 15; 
 167 5; 168 1; 169 0; 170 0; 171 0; 
 172 0; 173 1; 174 1; 175 104; 176 36; 
 177 11; 178 4; 179 1; 180 1; 181 1; 
 182 1; 183 1; 184 1; 185 1; 186 1; 
 187 1; 188 1; 189 21; 190 6; 191 561; 
 192 94; 193 27; 194 3; 195 0; 196 0; 
 197 0; 198 0; 199 0; 200 0; 201 0; 
 202 0; 203 1; 204 2; 205 2; 206 1; 
 207 2; 208 1; 209 1; 210 1; 211 1; 
 212 1; 213 1; 214 0; 215 1; 216 1; 
 217 1; 218 1; 219 7; 220 7; 221 2; 
 222 2; 223 1; 224 1; 225 0; 231 0; 
 232 0; 233 1; 234 2; 235 482; 236 87; 
 237 26; 238 3; 239 0; 240 0; 241 1; 
 242 1; 243 1; 244 1; 245 1; 246 1; 
 247 0; 248 0; 249 12; 250 257; 251 48; 
 252 14; 253 2; 254 0; 255 0; 256 0; 
 257 0; 266 0; 267 0; 268 0; 269 0; 
 270 0; 271 0; 282 0; 283 0; 284 0; 
 285 0; 286 0; 298 0; 299 0; 496 0; 
 521 0; 553 0; 591 0; 

Name: M000256_A184011-101-xxx_NA_596638,62_TRUE_MDN35_FAME_Citric acid, 2-methyl- (4TMS) BP
Synon: MST N: Citric acid, 2-methyl- (4TMS) BP
Synon: RI: 596638,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A184011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184011-101-xxx_
Synon: MST SEL MASS: 287|479|389|197|225
Synon: METB: M000256_(2R,3S)-_preferred
Synon: METB N: 2-Hydroxybutane-1,2,3-tricarboxylic acid
Synon: METB N: Citric acid, 2-methyl-
Synon: METB N: DL-2-Methylcitric acid
Synon: METB KEGG: C02225
Synon: METB MAPMAN: 2-Methylcitrate
Synon: METB InChI: InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7+/m0/s1
Synon: METB InChIKey: YNOXCRMFGMSKIJ-CLTAVNFZSA-N
Synon: METB CLASS: Acid (Tricarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/76899f48-6096-45a0-9067-a26dbf514e15.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H42O7Si4
MW: 494,875
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1241
Num Peaks: 175
 70 22; 71 23; 72 114; 76 42; 77 56; 
 79 17; 80 7; 81 235; 82 21; 83 61; 
 84 12; 85 22; 86 34; 87 24; 88 12; 
 91 16; 95 10; 97 17; 98 8; 99 46; 
 101 21; 103 37; 104 8; 105 16; 109 24; 
 111 23; 112 40; 113 43; 114 6; 115 110; 
 116 30; 117 65; 118 11; 119 21; 125 34; 
 126 10; 127 20; 129 98; 130 27; 131 106; 
 132 21; 133 200; 134 34; 135 25; 141 23; 
 142 9; 143 141; 144 22; 145 29; 146 5; 
 150 30; 151 15; 153 39; 154 5; 155 47; 
 156 10; 157 30; 158 9; 159 9; 161 15; 
 162 8; 163 24; 164 6; 169 16; 170 14; 
 171 33; 173 17; 175 48; 177 13; 183 19; 
 185 18; 186 19; 187 27; 189 26; 190 17; 
 191 21; 192 49; 193 14; 197 178; 198 31; 
 199 42; 200 7; 201 12; 203 20; 204 15; 
 205 14; 206 4; 207 25; 209 5; 215 24; 
 216 7; 217 65; 218 39; 219 15; 221 114; 
 222 60; 223 21; 224 4; 225 147; 226 24; 
 227 29; 229 27; 230 38; 231 80; 232 19; 
 233 10; 237 6; 243 32; 244 11; 245 27; 
 246 7; 247 4; 255 8; 257 12; 258 8; 
 259 49; 260 16; 261 8; 271 95; 272 23; 
 273 21; 274 5; 286 8; 287 1000; 288 243; 
 289 106; 290 16; 291 9; 299 23; 300 5; 
 301 10; 302 3; 305 52; 306 15; 307 10; 
 308 4; 315 17; 316 5; 317 30; 318 10; 
 319 22; 320 16; 321 4; 333 34; 334 15; 
 335 7; 336 3; 345 11; 346 5; 347 11; 
 348 6; 349 20; 350 7; 351 3; 360 7; 
 361 248; 362 82; 363 41; 364 11; 365 3; 
 376 4; 377 113; 378 39; 379 20; 380 5; 
 389 131; 390 44; 391 24; 392 6; 435 9; 
 436 4; 479 86; 480 40; 481 21; 482 7; 

Name: M000333_A184012-101-xxx_NA_623873,94_PRED_MDN35_FAME_Calystegine B1 (1MEOX) (TMS)
Synon: MST N: Calystegine B1 (1MEOX) (TMS)
Synon: RI: 623873,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A184012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184012-101-xxx_
Synon: MST SEL MASS: 216|477|492|346|243
Synon: METB: M000333_NA_preferred
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,6-tetraol
Synon: METB N: Calystegine B1
Synon: METB MAPMAN: Calystegine B1
Synon: METB InChI: InChI=1S/C7H13NO4/c9-4-1-3-5(10)2-7(12,8-3)6(4)11/h3-6,8-12H,1-2H2/t3?,4-,5-,6+,7-/m1/s1
Synon: METB InChIKey: BQFFLYRIKODYEN-XHQAPYKUSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d06a8fc9-8f0b-4a30-956b-238baa0e8940.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C20H48N2O4Si4
MW: 492,949
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1242
Num Peaks: 187
 70 17; 76 20; 77 10; 78 3; 79 2; 
 80 17; 81 12; 82 14; 83 8; 84 25; 
 85 19; 86 24; 87 14; 89 128; 90 14; 
 91 9; 92 15; 93 18; 94 12; 95 6; 
 96 6; 97 2; 98 37; 100 321; 101 148; 
 102 170; 103 68; 104 13; 105 17; 106 4; 
 107 5; 108 5; 110 25; 111 9; 112 40; 
 113 30; 114 34; 115 154; 116 67; 117 56; 
 118 24; 119 32; 120 11; 121 4; 124 16; 
 126 64; 128 195; 129 81; 130 84; 131 97; 
 133 316; 134 35; 135 18; 136 4; 137 4; 
 138 3; 140 37; 142 125; 143 9; 144 56; 
 150 12; 151 16; 152 17; 153 29; 154 29; 
 155 33; 156 74; 158 23; 159 10; 160 8; 
 161 5; 162 4; 163 20; 164 10; 165 23; 
 166 32; 167 40; 168 31; 169 16; 170 13; 
 172 87; 174 18; 175 6; 176 9; 177 5; 
 178 7; 179 7; 180 10; 182 85; 183 37; 
 184 18; 185 7; 186 12; 187 17; 188 16; 
 189 44; 190 29; 191 49; 192 27; 193 21; 
 194 14; 195 6; 198 9; 200 55; 201 18; 
 202 85; 203 72; 204 130; 205 28; 206 13; 
 209 10; 210 10; 212 8; 214 79; 216 1000; 
 217 437; 218 344; 219 68; 220 14; 221 7; 
 223 7; 224 13; 225 11; 227 86; 228 84; 
 229 128; 230 46; 231 8; 232 8; 239 26; 
 240 24; 241 33; 243 140; 244 71; 245 7; 
 246 23; 247 8; 253 10; 255 105; 256 52; 
 257 82; 258 41; 259 25; 260 14; 266 75; 
 267 30; 268 16; 269 10; 270 10; 271 8; 
 272 8; 273 75; 274 29; 275 14; 281 41; 
 282 33; 283 28; 284 13; 285 6; 297 28; 
 298 12; 299 8; 302 14; 303 9; 304 5; 
 330 11; 345 62; 346 111; 347 52; 348 20; 
 355 14; 356 17; 357 10; 371 20; 372 13; 
 376 41; 377 20; 378 9; 387 19; 388 11; 
 461 18; 477 37; 478 23; 479 11; 492 27; 
 493 17; 494 9; 

Name: M000000_A184014-101-xxx_NA_625488,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 625488,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A184014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184014-101-xxx_
Synon: MST SEL MASS: 160|334|189|217|174
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/38e45f0c-5ee5-4db1-9908-3b14f06dacd1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1243
Num Peaks: 42
 89 126; 100 63; 101 42; 102 42; 103 84; 
 105 84; 113 42; 114 42; 115 42; 117 42; 
 119 63; 129 126; 130 84; 133 105; 142 42; 
 143 105; 160 1000; 161 105; 162 42; 174 188; 
 189 226; 190 42; 191 42; 204 84; 205 42; 
 207 42; 214 42; 217 209; 218 63; 221 42; 
 233 21; 240 42; 241 42; 244 84; 262 42; 
 281 21; 285 21; 288 42; 295 21; 334 167; 
 335 42; 336 21; 

Name: M000227_A184016-101-xxx_NA_0_FALSE_MDN35_FAME_Jasmonic acid, (+/-)- (1TMS)
Synon: MST N: Jasmonic acid, (+/-)- (1TMS)
Synon: RI: 0
Synon: RI MDN35 FAME: FALSE
Synon: MST: A184016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184016-101-xxx_
Synon: MST SEL MASS: 282|264|117|133|151
Synon: METB: M000227_Z-,R-,R-_preferred
Synon: METB N: ()-1alpha,2beta-3-Oxo-2-(cis-2-pentenyl)cyclopentaneacetic acid
Synon: METB N: (-)-Jasmonic acid
Synon: METB N: (+/-)-Jasmonic acid
Synon: METB N: (1R,2R)-3-oxo-2-(2Z)-2-penten-ylcyclopentanacetic acid
Synon: METB N: (1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid
Synon: METB N: {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid
Synon: METB N: 2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate
Synon: METB N: Jasmonate
Synon: METB N: jasmonic acid
Synon: METB N: Jasmonic acid
Synon: METB CAS: 6894-38-8
Synon: METB KEGG: C08491
Synon: METB MAPMAN: Jasmonate
Synon: METB InChI: InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
Synon: METB InChIKey: ZNJFBWYDHIGLCU-HWKXXFMVSA-N
Synon: METB CLASS: Acid (Jasmonic)
Synon: METB: M000227_(+/-)-_correct
Synon: METB N: ()-1alpha,2beta-3-Oxo-2-(cis-2-pentenyl)cyclopentaneacetic acid
Synon: METB N: (-)-Jasmonic acid
Synon: METB N: (+/-)-Jasmonic acid
Synon: METB N: (1R,2R)-3-oxo-2-(2Z)-2-penten-ylcyclopentanacetic acid
Synon: METB N: (1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid
Synon: METB N: {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid
Synon: METB N: 2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate
Synon: METB N: Jasmonate
Synon: METB N: jasmonic acid
Synon: METB N: Jasmonic acid
Synon: METB CAS: 3572-66-5
Synon: METB MAPMAN: Jasmonate
Synon: METB InChI: InChI=1S/C11H16O3/c1-2-3-4-5-8-9(11(13)14)6-7-10(8)12/h3-4,8-9H,2,5-7H2,1H3,(H,13,14)
Synon: METB InChIKey: YVVCFCKYDNJETH-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Jasmonic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ed2e2c92-942c-4a05-bac1-2d4ec22e3b3b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H26O3Si
MW: 282,451
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1244
Num Peaks: 159
 70 15; 71 18; 72 124; 76 90; 77 181; 
 78 42; 79 263; 80 62; 81 171; 82 181; 
 83 313; 84 22; 85 13; 86 3; 87 8; 
 88 27; 89 28; 90 8; 91 232; 92 37; 
 93 314; 94 97; 95 319; 96 353; 97 59; 
 98 13; 99 35; 100 5; 101 59; 102 8; 
 103 27; 104 12; 105 149; 106 59; 107 186; 
 108 197; 109 311; 110 42; 111 20; 112 8; 
 113 12; 114 2; 115 18; 116 107; 117 1000; 
 118 105; 119 125; 120 30; 121 269; 122 95; 
 123 72; 124 50; 125 12; 126 3; 127 12; 
 128 5; 129 28; 130 10; 131 109; 132 147; 
 133 605; 134 72; 135 368; 136 65; 137 30; 
 138 5; 139 7; 140 2; 141 8; 142 12; 
 143 12; 144 3; 145 23; 146 174; 150 361; 
 151 607; 152 74; 153 60; 154 67; 155 137; 
 156 23; 157 54; 158 7; 159 12; 160 2; 
 161 3; 163 87; 164 139; 165 79; 166 15; 
 167 23; 168 12; 169 38; 170 7; 171 18; 
 172 3; 174 12; 175 28; 176 3; 177 10; 
 178 5; 179 8; 180 7; 181 43; 182 32; 
 183 22; 184 5; 185 5; 186 5; 187 2; 
 189 2; 191 27; 192 55; 193 23; 194 5; 
 195 18; 196 7; 197 25; 198 5; 199 33; 
 200 5; 201 2; 203 3; 205 15; 206 3; 
 207 20; 208 3; 209 13; 210 3; 211 17; 
 212 13; 213 22; 214 65; 215 12; 216 3; 
 220 20; 221 8; 222 8; 223 92; 224 18; 
 225 42; 226 12; 227 10; 228 2; 231 2; 
 235 85; 236 18; 237 7; 238 3; 239 10; 
 249 33; 250 7; 251 2; 253 8; 264 70; 
 265 15; 267 18; 268 3; 282 254; 

Name: M000540_A184017-101-xxx_NA_566203,25_TRUE_MDN35_FAME_Cadaverine (4TMS)
Synon: MST N: Cadaverine (4TMS)
Synon: RI: 566203,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A184017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184017-101-xxx_
Synon: MST SEL MASS: 174|375|390|229|130
Synon: METB: M000540_no_preferred
Synon: METB N: 1,5-Diaminopentane
Synon: METB N: 1,5-pentamethylenediamine
Synon: METB N: 1,5-Pentanediamine
Synon: METB N: cadaverine
Synon: METB N: Cadaverine
Synon: METB N: DAPE
Synon: METB N: Pentamethylenediamine
Synon: METB N: Pentane, 1,5-diamino-
Synon: METB N: pentane-1,5-diamine
Synon: METB CAS: 462-94-2
Synon: METB KEGG: C01672
Synon: METB InChI: InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
Synon: METB InChIKey: VHRGRCVQAFMJIZ-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Poly)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c9febcdd-fc4a-4bc1-827d-dcf5d7ecc5af.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H46N2Si4
MW: 390,903
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1245
Num Peaks: 102
 70 3; 71 5; 83 3; 84 5; 85 15; 
 86 287; 87 29; 88 33; 89 3; 97 5; 
 98 15; 99 16; 100 147; 101 23; 102 25; 
 103 6; 104 1; 106 3; 110 3; 112 50; 
 113 17; 114 32; 115 18; 116 31; 117 25; 
 118 5; 119 3; 124 4; 126 14; 127 3; 
 128 17; 129 10; 130 129; 131 55; 132 27; 
 133 4; 134 2; 138 4; 139 1; 140 24; 
 141 5; 142 16; 143 12; 144 11; 145 6; 
 146 38; 154 14; 155 4; 156 15; 157 3; 
 158 42; 159 8; 160 29; 161 4; 162 2; 
 170 6; 171 2; 172 37; 173 5; 174 1000; 
 175 312; 176 157; 177 17; 178 3; 180 6; 
 182 1; 184 6; 185 3; 186 73; 187 14; 
 188 16; 189 3; 190 2; 198 7; 199 3; 
 200 44; 201 11; 202 6; 203 2; 204 3; 
 212 7; 213 5; 214 16; 215 3; 216 20; 
 217 4; 218 4; 227 9; 228 8; 229 46; 
 230 13; 231 4; 232 2; 375 86; 376 34; 
 377 18; 378 5; 389 4; 390 15; 391 6; 
 392 3; 393 1; 

Name: M000227_A184018-101-xxx_NA_0_FALSE_MDN35_FAME_Jasmonic acid (2TMS)
Synon: MST N: Jasmonic acid (2TMS)
Synon: RI: 0
Synon: RI MDN35 FAME: FALSE
Synon: MST: A184018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184018-101-xxx_
Synon: MST SEL MASS: 223|354|339|167|193
Synon: METB: M000227_Z-,R-,R-_preferred
Synon: METB N: ()-1alpha,2beta-3-Oxo-2-(cis-2-pentenyl)cyclopentaneacetic acid
Synon: METB N: (-)-Jasmonic acid
Synon: METB N: (+/-)-Jasmonic acid
Synon: METB N: (1R,2R)-3-oxo-2-(2Z)-2-penten-ylcyclopentanacetic acid
Synon: METB N: (1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid
Synon: METB N: {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid
Synon: METB N: 2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate
Synon: METB N: Jasmonate
Synon: METB N: jasmonic acid
Synon: METB N: Jasmonic acid
Synon: METB CAS: 6894-38-8
Synon: METB KEGG: C08491
Synon: METB MAPMAN: Jasmonate
Synon: METB InChI: InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
Synon: METB InChIKey: ZNJFBWYDHIGLCU-HWKXXFMVSA-N
Synon: METB CLASS: Acid (Jasmonic)
Synon: METB: M000227_(+/-)-_correct
Synon: METB N: ()-1alpha,2beta-3-Oxo-2-(cis-2-pentenyl)cyclopentaneacetic acid
Synon: METB N: (-)-Jasmonic acid
Synon: METB N: (+/-)-Jasmonic acid
Synon: METB N: (1R,2R)-3-oxo-2-(2Z)-2-penten-ylcyclopentanacetic acid
Synon: METB N: (1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid
Synon: METB N: {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid
Synon: METB N: 2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate
Synon: METB N: Jasmonate
Synon: METB N: jasmonic acid
Synon: METB N: Jasmonic acid
Synon: METB CAS: 3572-66-5
Synon: METB MAPMAN: Jasmonate
Synon: METB InChI: InChI=1S/C11H16O3/c1-2-3-4-5-8-9(11(13)14)6-7-10(8)12/h3-4,8-9H,2,5-7H2,1H3,(H,13,14)
Synon: METB InChIKey: YVVCFCKYDNJETH-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Jasmonic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f5662587-bb32-474f-9085-80dcbaf64d6d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H34O3Si2
MW: 354,632
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1246
Num Peaks: 186
 70 8; 71 11; 72 38; 76 29; 77 46; 
 78 19; 79 37; 80 5; 81 16; 82 5; 
 83 11; 84 2; 85 16; 86 2; 87 5; 
 88 6; 89 6; 90 2; 91 61; 92 8; 
 93 14; 94 3; 95 29; 96 5; 97 10; 
 98 3; 99 14; 100 2; 101 11; 102 3; 
 103 19; 104 5; 105 70; 106 10; 107 13; 
 108 3; 109 11; 110 5; 111 27; 112 5; 
 113 8; 114 2; 115 18; 116 45; 117 81; 
 118 11; 119 18; 120 5; 121 10; 122 3; 
 123 13; 124 3; 125 5; 126 13; 127 10; 
 128 11; 129 35; 130 8; 131 43; 132 26; 
 133 105; 134 14; 135 14; 136 3; 137 13; 
 138 3; 139 16; 140 5; 141 5; 142 5; 
 143 11; 144 2; 145 11; 146 32; 150 5; 
 151 75; 152 14; 153 273; 154 378; 155 313; 
 156 48; 157 19; 158 3; 159 3; 160 2; 
 161 3; 162 2; 163 10; 164 3; 165 14; 
 166 11; 167 364; 168 77; 169 27; 170 5; 
 171 3; 173 3; 174 3; 175 3; 177 8; 
 178 3; 179 67; 180 41; 181 38; 182 10; 
 183 5; 184 2; 185 2; 189 3; 190 2; 
 191 11; 192 3; 193 163; 194 38; 195 24; 
 196 8; 197 5; 198 2; 201 2; 203 3; 
 204 14; 205 16; 206 5; 207 144; 208 27; 
 209 10; 210 2; 211 2; 217 2; 218 2; 
 219 2; 220 5; 221 69; 222 129; 223 1000; 
 224 174; 225 45; 226 5; 227 2; 229 2; 
 231 3; 235 21; 236 32; 237 78; 238 14; 
 239 5; 240 2; 241 10; 242 3; 243 2; 
 247 27; 248 6; 249 11; 250 2; 251 2; 
 253 2; 254 2; 255 2; 264 6; 265 5; 
 267 2; 269 2; 270 3; 271 2; 281 2; 
 282 2; 283 2; 284 6; 285 40; 286 22; 
 287 6; 288 2; 295 2; 297 33; 298 10; 
 299 3; 311 6; 325 22; 326 3; 327 2; 
 339 37; 340 10; 341 3; 354 99; 355 24; 
 356 8; 

Name: M000227_A184019-101-xxx_NA_626162_PRED_MDN35_FAME_Jasmonic acid (1MEOX) (1TMS)
Synon: MST N: Jasmonic acid (1MEOX) (1TMS)
Synon: RI: 626162
Synon: RI MDN35 FAME: PRED
Synon: MST: A184019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184019-101-xxx_
Synon: MST SEL MASS: 180|250|280|264|311
Synon: METB: M000227_Z-,R-,R-_preferred
Synon: METB N: ()-1alpha,2beta-3-Oxo-2-(cis-2-pentenyl)cyclopentaneacetic acid
Synon: METB N: (-)-Jasmonic acid
Synon: METB N: (+/-)-Jasmonic acid
Synon: METB N: (1R,2R)-3-oxo-2-(2Z)-2-penten-ylcyclopentanacetic acid
Synon: METB N: (1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid
Synon: METB N: {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid
Synon: METB N: 2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate
Synon: METB N: Jasmonate
Synon: METB N: jasmonic acid
Synon: METB N: Jasmonic acid
Synon: METB CAS: 6894-38-8
Synon: METB KEGG: C08491
Synon: METB MAPMAN: Jasmonate
Synon: METB InChI: InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
Synon: METB InChIKey: ZNJFBWYDHIGLCU-HWKXXFMVSA-N
Synon: METB CLASS: Acid (Jasmonic)
Synon: METB: M000227_(+/-)-_correct
Synon: METB N: ()-1alpha,2beta-3-Oxo-2-(cis-2-pentenyl)cyclopentaneacetic acid
Synon: METB N: (-)-Jasmonic acid
Synon: METB N: (+/-)-Jasmonic acid
Synon: METB N: (1R,2R)-3-oxo-2-(2Z)-2-penten-ylcyclopentanacetic acid
Synon: METB N: (1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid
Synon: METB N: {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid
Synon: METB N: 2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate
Synon: METB N: Jasmonate
Synon: METB N: jasmonic acid
Synon: METB N: Jasmonic acid
Synon: METB CAS: 3572-66-5
Synon: METB MAPMAN: Jasmonate
Synon: METB InChI: InChI=1S/C11H16O3/c1-2-3-4-5-8-9(11(13)14)6-7-10(8)12/h3-4,8-9H,2,5-7H2,1H3,(H,13,14)
Synon: METB InChIKey: YVVCFCKYDNJETH-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Jasmonic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/95fcf16a-d7b3-4c9b-bd6c-a9711b12ed09.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H29NO3Si
MW: 311,492
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1247
Num Peaks: 160
 70 48; 71 39; 72 354; 76 150; 77 407; 
 78 120; 79 485; 80 377; 81 203; 82 99; 
 83 35; 84 32; 85 32; 86 14; 87 17; 
 88 87; 89 501; 90 56; 91 414; 92 231; 
 93 283; 94 375; 95 103; 96 44; 97 41; 
 98 26; 99 78; 100 22; 101 136; 102 26; 
 103 55; 104 41; 105 254; 106 233; 107 263; 
 108 134; 109 52; 110 112; 111 65; 112 504; 
 113 90; 114 13; 115 42; 116 372; 117 503; 
 118 434; 119 239; 120 371; 121 329; 122 121; 
 123 64; 124 248; 125 46; 126 33; 127 13; 
 128 17; 129 51; 130 71; 131 148; 132 308; 
 133 177; 134 135; 135 26; 136 27; 137 17; 
 138 30; 139 7; 140 4; 141 4; 142 7; 
 143 20; 144 23; 145 51; 146 136; 150 186; 
 151 34; 152 55; 153 26; 154 8; 155 10; 
 156 4; 157 10; 158 4; 159 3; 160 56; 
 161 55; 162 180; 163 27; 164 40; 165 11; 
 166 13; 167 30; 168 37; 169 11; 170 5; 
 171 4; 172 14; 173 7; 174 4; 175 6; 
 176 4; 177 4; 178 30; 179 20; 180 1000; 
 181 126; 182 24; 183 4; 184 4; 188 4; 
 189 4; 190 64; 191 11; 192 24; 193 11; 
 194 46; 195 8; 196 21; 197 7; 204 5; 
 205 3; 206 17; 207 4; 208 7; 209 4; 
 210 4; 211 5; 212 177; 213 28; 214 8; 
 219 3; 220 14; 221 4; 222 7; 223 4; 
 224 15; 225 4; 236 36; 237 10; 238 4; 
 242 40; 243 31; 244 5; 246 4; 249 3; 
 250 753; 251 157; 252 50; 253 5; 264 168; 
 265 37; 266 10; 278 4; 280 258; 281 61; 
 282 34; 283 5; 296 3; 311 23; 312 4; 

Name: M000817_A184020-101-xxx_NA_692751,69_TRUE_MDN35_FAME_Hippuric acid (1TMS)
Synon: MST N: Hippuric acid (1TMS)
Synon: RI: 692751,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A184020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184020-101-xxx_
Synon: MST SEL MASS: 105|206|77|236|251
Synon: METB: M000817_no_preferred
Synon: METB N: Benzoylaminoacetic acid
Synon: METB N: Glycine, N-benzoyl-
Synon: METB N: Hippurate
Synon: METB N: Hippuric acid
Synon: METB N: N-benzoylglycine
Synon: METB CAS: 495-69-2
Synon: METB KEGG: C01586
Synon: METB InChI: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
Synon: METB InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino, N-acyl-)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c0ebbe1c-2211-4043-8c58-585e310b4a6d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H17NO3Si
MW: 251,354
CAS#: 2078-24-2
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1248
Num Peaks: 172
 70 6; 71 4; 72 35; 76 55; 77 684; 
 78 45; 79 5; 80 0; 81 1; 82 1; 
 83 1; 84 1; 85 1; 86 16; 87 18; 
 88 14; 89 11; 90 6; 91 12; 92 2; 
 93 2; 94 0; 95 1; 96 8; 97 1; 
 98 0; 99 0; 100 5; 101 5; 102 9; 
 103 14; 104 30; 105 1000; 106 79; 107 6; 
 108 1; 109 1; 110 0; 111 0; 114 0; 
 115 1; 116 16; 117 25; 118 18; 119 4; 
 120 1; 121 6; 122 1; 123 0; 126 0; 
 127 0; 128 0; 129 0; 130 5; 131 3; 
 132 6; 133 7; 134 17; 135 14; 136 2; 
 137 1; 138 0; 139 0; 143 0; 144 0; 
 145 1; 146 1; 150 1; 151 1; 152 0; 
 153 0; 158 0; 159 1; 160 1; 161 7; 
 162 4; 163 11; 164 2; 165 1; 166 0; 
 170 0; 171 0; 172 0; 173 0; 174 0; 
 175 0; 176 1; 177 13; 178 3; 179 3; 
 180 1; 181 0; 182 0; 183 0; 184 0; 
 185 0; 187 0; 188 0; 189 1; 190 43; 
 191 9; 192 13; 193 2; 194 1; 195 0; 
 196 0; 197 0; 198 0; 199 0; 200 0; 
 201 0; 202 0; 203 0; 204 3; 205 2; 
 206 372; 207 86; 208 22; 209 3; 210 0; 
 211 0; 212 0; 213 0; 214 0; 218 0; 
 220 0; 221 0; 222 0; 224 0; 226 0; 
 227 0; 233 1; 234 0; 235 0; 236 42; 
 237 7; 238 2; 239 0; 240 0; 250 0; 
 251 1; 252 0; 253 0; 255 0; 265 0; 
 266 0; 268 0; 280 0; 281 0; 308 0; 
 322 0; 325 0; 327 0; 334 0; 341 0; 
 374 0; 401 0; 404 0; 447 0; 465 0; 
 477 0; 490 0; 492 0; 496 0; 512 0; 
 519 0; 523 0; 536 0; 570 0; 575 0; 
 578 0; 581 0; 

Name: M000817_A184021-101-xxx_NA_643255,94_TRUE_MDN35_FAME_Hippuric acid (2TMS)
Synon: MST N: Hippuric acid (2TMS)
Synon: RI: 643255,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A184021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184021-101-xxx_
Synon: MST SEL MASS: 105|91|206|178|308
Synon: METB: M000817_no_preferred
Synon: METB N: Benzoylaminoacetic acid
Synon: METB N: Glycine, N-benzoyl-
Synon: METB N: Hippurate
Synon: METB N: Hippuric acid
Synon: METB N: N-benzoylglycine
Synon: METB CAS: 495-69-2
Synon: METB KEGG: C01586
Synon: METB InChI: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
Synon: METB InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino, N-acyl-)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ed7cb2ee-7092-494f-9cca-98c844074f7d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H25NO3Si2
MW: 323,535
CAS#: 55133-85-2
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1249
Num Peaks: 247
 70 6; 71 5; 72 22; 76 31; 77 250; 
 78 17; 80 0; 81 1; 82 0; 83 1; 
 84 2; 85 2; 86 16; 87 5; 88 6; 
 89 32; 90 21; 91 373; 92 27; 93 3; 
 94 0; 95 1; 96 0; 97 0; 98 0; 
 99 1; 100 10; 101 8; 102 4; 103 35; 
 104 25; 105 1000; 106 79; 107 8; 108 1; 
 109 1; 110 1; 111 0; 112 0; 113 1; 
 114 1; 115 6; 116 47; 117 77; 118 12; 
 119 8; 120 2; 121 6; 122 1; 123 0; 
 124 0; 125 0; 126 0; 127 0; 128 0; 
 129 1; 130 8; 131 13; 132 8; 133 37; 
 134 8; 135 13; 136 2; 137 1; 138 0; 
 139 0; 140 0; 141 0; 142 1; 143 1; 
 144 10; 145 4; 146 10; 150 3; 151 1; 
 152 0; 153 0; 154 0; 155 0; 156 0; 
 157 0; 158 1; 159 1; 160 2; 161 8; 
 162 11; 163 23; 164 4; 165 2; 166 0; 
 167 0; 168 0; 169 0; 170 0; 171 0; 
 172 1; 173 0; 174 9; 175 2; 176 4; 
 177 27; 178 59; 179 12; 180 3; 181 1; 
 182 0; 183 0; 184 0; 185 0; 186 0; 
 187 0; 188 1; 189 1; 190 30; 191 6; 
 192 27; 193 5; 194 1; 195 0; 196 0; 
 197 0; 198 0; 199 0; 200 0; 201 0; 
 202 1; 203 1; 204 41; 205 23; 206 211; 
 207 41; 208 12; 209 2; 210 0; 211 0; 
 212 0; 213 0; 214 0; 215 0; 216 0; 
 217 1; 218 10; 219 2; 220 1; 221 1; 
 222 0; 223 0; 224 0; 225 0; 226 0; 
 227 0; 228 0; 229 0; 230 0; 231 0; 
 232 2; 233 58; 234 15; 235 4; 236 2; 
 237 1; 238 0; 239 0; 240 0; 242 0; 
 246 0; 247 0; 248 0; 249 0; 250 0; 
 251 1; 252 0; 253 0; 254 0; 257 0; 
 261 0; 262 1; 263 1; 264 5; 265 2; 
 266 1; 267 0; 268 0; 269 0; 271 0; 
 272 0; 273 0; 274 0; 275 0; 276 0; 
 277 0; 278 12; 279 4; 280 32; 281 12; 
 282 4; 283 1; 284 0; 285 0; 286 0; 
 287 0; 288 0; 289 0; 290 0; 291 0; 
 292 0; 293 0; 294 0; 295 0; 296 0; 
 297 0; 298 0; 299 0; 300 0; 301 0; 
 302 0; 303 0; 304 0; 305 0; 306 2; 
 307 1; 308 33; 309 9; 310 4; 311 1; 
 312 0; 313 0; 314 0; 315 0; 316 0; 
 321 1; 322 21; 323 22; 324 7; 325 2; 
 326 1; 327 0; 328 0; 329 0; 330 0; 
 331 0; 343 0; 344 0; 346 0; 347 0; 
 362 0; 379 0; 

Name: M000729_A184022-101-xxx_NA_657104,12_TRUE_MDN35_FAME_Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) BP
Synon: MST N: Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) BP
Synon: RI: 657104,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A184022-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184022-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000729_no_correct
Synon: METB N: (4-hydroxyphenyl)pyruvic acid
Synon: METB N: (p-hydroxyphenyl)pyruvic acid
Synon: METB N: 3-(4-hydroxyphenyl)-2-oxopropanoic acid
Synon: METB N: 3-(4-hydroxyphenyl)pyruvic acid
Synon: METB N: 3-(4-HYDROXY-PHENYL)PYRUVIC ACID
Synon: METB N: 3-(p-hydroxyphenyl)-2-oxopropanoic acid
Synon: METB N: 4- Hydroxyphenylpyruvic acid
Synon: METB N: 4-hydroxy alpha-oxobenzenepropanoic acid
Synon: METB N: 4-hydroxyphenylpyruvic acid
Synon: METB N: 4-Hydroxyphenylpyruvic acid
Synon: METB N: p-Hydroxyphenylpyruvic acid
Synon: METB N: Propanoic acid, 3-(4-hydroxyphenyl)-, 2-oxo-
Synon: METB N: Pyruvate, 4-hydroxyphenyl-
Synon: METB N: Pyruvic acid, 4-hydroxyphenyl-
Synon: METB CAS: 156-39-8
Synon: METB KEGG: C01179
Synon: METB InChI: InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
Synon: METB InChIKey: KKADPXVIOXHVKN-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ea47dc65-f819-42d7-b35c-3047f6f2caa1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H27NO4Si2
MW: 353,561
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1250
Num Peaks: 179
 70 48; 71 20; 72 64; 76 44; 77 135; 
 78 89; 79 65; 80 5; 81 9; 82 56; 
 83 13; 84 373; 85 59; 86 17; 87 13; 
 88 13; 89 647; 90 72; 91 127; 92 21; 
 93 13; 94 5; 95 21; 96 1; 98 1; 
 99 2; 100 19; 101 19; 102 17; 103 63; 
 104 44; 105 40; 106 17; 107 33; 108 4; 
 109 23; 114 7; 115 25; 116 263; 119 12; 
 120 3; 121 29; 122 3; 123 4; 127 1; 
 128 8; 130 18; 131 13; 132 18; 133 25; 
 134 12; 135 152; 136 20; 137 9; 139 4; 
 141 0; 142 5; 144 12; 145 8; 146 6; 
 150 50; 151 13; 152 1; 158 2; 159 6; 
 160 66; 161 30; 162 32; 163 64; 164 33; 
 165 18; 166 4; 171 0; 172 3; 173 3; 
 174 29; 175 8; 176 15; 177 61; 178 15; 
 179 592; 180 91; 181 29; 182 2; 188 11; 
 189 27; 190 1000; 191 143; 192 35; 193 8; 
 194 2; 198 7; 204 109; 205 79; 206 14; 
 207 5; 209 4; 218 3; 219 8; 220 1; 
 222 6; 223 6; 224 4; 232 39; 233 5; 
 234 2; 239 4; 245 1; 246 3; 247 0; 
 248 3; 251 4; 252 6; 258 21; 262 3; 
 263 2; 265 1; 266 7; 267 7; 268 3; 
 270 1; 277 186; 278 113; 279 40; 280 9; 
 281 5; 283 3; 294 1; 295 6; 303 5; 
 305 4; 310 1; 322 4; 323 10; 336 7; 
 338 5; 340 1; 342 3; 352 2; 353 16; 
 354 5; 359 17; 360 3; 379 2; 387 8; 
 398 2; 415 3; 419 5; 421 4; 422 4; 
 430 0; 431 8; 438 4; 448 2; 454 1; 
 464 8; 465 5; 468 14; 477 0; 480 2; 
 481 0; 485 7; 489 7; 496 11; 502 3; 
 503 0; 511 3; 524 2; 528 4; 529 0; 
 532 6; 536 6; 538 1; 549 3; 564 8; 
 565 5; 594 10; 595 1; 599 6; 

Name: M000267_A184023-101-xxx_NA_722070,75_TRUE_MDN35_FAME_Homoserine lactone, N-heptanoyl-
Synon: MST N: Homoserine lactone, N-heptanoyl-
Synon: RI: 722070,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A184023-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184023-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000267_DL-_correct
Synon: METB N: (+/-)-N-Heptanoylhomoserine Lactone
Synon: METB N: B000547
Synon: METB N: Homoserine lactone, N-heptanoyl-
Synon: METB N: N-Heptanoyl-DL-homoserine lactone
Synon: METB CAS: 106983-26-0
Synon: METB KEGG: C11841
Synon: METB MAPMAN: N-Heptanoyl-homoserine lactone
Synon: METB InChI: InChI=1S/C11H19NO3/c1-2-3-4-5-6-10(13)12-9-7-8-15-11(9)14/h9H,2-8H2,1H3,(H,12,13)
Synon: METB InChIKey: FTMZLSDESAOPSZ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/82fbc7f8-02ff-4811-bf33-57ea6a9e9a17.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H19NO3
MW: 213,274
CAS#: 106983-26-0
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1251
Num Peaks: 127
 70 72; 71 60; 72 111; 76 1; 77 7; 
 78 5; 79 25; 80 10; 81 16; 82 29; 
 83 718; 84 228; 85 388; 86 58; 87 36; 
 88 3; 89 1; 91 1; 92 0; 93 3; 
 94 11; 95 35; 96 14; 97 59; 98 68; 
 99 38; 100 133; 101 333; 102 230; 103 12; 
 104 2; 105 1; 106 1; 107 1; 108 3; 
 109 1; 110 13; 111 8; 112 52; 113 144; 
 114 25; 115 66; 116 5; 122 2; 123 3; 
 124 3; 125 342; 126 32; 127 10; 128 75; 
 129 7; 130 2; 132 1; 135 0; 136 1; 
 137 1; 138 18; 139 8; 140 9; 141 3; 
 142 10; 143 1000; 144 68; 145 7; 146 0; 
 150 1; 151 0; 152 4; 154 4; 155 6; 
 156 110; 157 14; 158 1; 159 1; 160 0; 
 161 0; 162 0; 166 0; 167 3; 168 2; 
 169 2; 170 31; 171 4; 172 0; 176 0; 
 180 1; 182 1; 183 0; 184 9; 185 2; 
 195 1; 198 1; 206 0; 209 0; 212 0; 
 213 5; 214 0; 219 0; 221 0; 227 0; 
 228 0; 231 0; 249 0; 275 0; 280 0; 
 281 0; 282 0; 323 0; 378 0; 394 0; 
 395 0; 418 0; 449 0; 454 0; 456 0; 
 471 0; 482 0; 488 0; 499 1; 506 0; 
 517 0; 523 0; 532 0; 544 0; 560 0; 
 567 0; 598 0; 

Name: M001115_A184024-101-xxx_NA_649823,69_TRUE_MDN35_FAME_Propanoic acid, 2-amino-3-ureido- (3TMS)
Synon: MST N: Propanoic acid, 2-amino-3-ureido- (3TMS)
Synon: RI: 649823,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A184024-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184024-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001115_NA_correct
Synon: METB N: Propanoic acid, 2-amino-3-ureido-
Synon: METB KEGG: C08264
Synon: METB InChI: InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)
Synon: METB InChIKey: GZYFIMLSHBLMKF-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3fad7404-19fc-4d93-9bd5-5c65bba78187.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H33N3O3Si3
MW: 363,676
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1252
Num Peaks: 190
 70 199; 71 52; 72 276; 76 67; 77 62; 
 78 9; 79 26; 80 2; 81 2; 82 5; 
 83 10; 84 100; 85 48; 86 175; 87 76; 
 88 63; 89 17; 90 19; 91 4; 92 3; 
 93 4; 94 2; 95 3; 96 3; 97 5; 
 98 17; 99 107; 100 1000; 101 342; 102 191; 
 103 55; 104 15; 105 9; 106 2; 107 1; 
 108 1; 110 1; 111 2; 112 5; 113 44; 
 114 51; 115 251; 116 76; 117 83; 118 19; 
 119 16; 120 3; 121 1; 122 1; 123 0; 
 124 2; 125 4; 126 3; 127 30; 128 18; 
 129 146; 130 104; 131 227; 132 150; 133 123; 
 134 26; 135 11; 136 1; 137 0; 139 1; 
 140 57; 141 39; 142 15; 143 33; 144 65; 
 145 25; 146 33; 150 7; 151 2; 152 1; 
 153 1; 154 3; 155 4; 156 18; 157 216; 
 158 52; 159 54; 160 32; 161 10; 162 4; 
 163 16; 164 3; 165 1; 166 1; 167 0; 
 168 1; 169 2; 170 1; 171 16; 172 32; 
 173 14; 174 25; 175 6; 176 10; 177 3; 
 178 1; 182 0; 183 1; 184 1; 185 1; 
 186 2; 187 8; 188 82; 189 43; 190 16; 
 191 7; 192 2; 193 0; 198 4; 199 2; 
 200 3; 201 2; 202 3; 203 82; 204 53; 
 205 68; 206 15; 207 6; 208 1; 209 1; 
 211 0; 212 7; 213 8; 214 15; 215 19; 
 216 96; 217 39; 218 417; 219 658; 220 149; 
 221 56; 222 9; 223 2; 224 1; 225 0; 
 226 0; 228 14; 229 12; 230 14; 231 49; 
 232 16; 233 11; 234 3; 235 1; 236 0; 
 237 0; 238 0; 240 0; 244 0; 246 49; 
 247 11; 248 6; 249 1; 250 0; 251 0; 
 252 0; 258 3; 259 3; 260 1; 261 1; 
 265 0; 274 2; 277 1; 278 0; 280 0; 
 286 0; 287 0; 288 0; 291 6; 292 1; 
 293 0; 302 3; 303 2; 304 1; 330 0; 
 331 1; 332 0; 346 0; 347 1; 348 31; 
 349 10; 350 4; 351 1; 437 0; 544 0; 

Name: M000830_A184025-101-xxx_NA_709948,62_TRUE_MDN35_FAME_Saccharin (1TMS)
Synon: MST N: Saccharin (1TMS)
Synon: RI: 709948,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A184025-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184025-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000830_no_correct
Synon: METB N: 1,1-Dioxo-1,2-benzisothiazol-3(2H)-one
Synon: METB N: 1,1-Dioxo-1,2-dihydro-benzo[d]isothiazol-3-one
Synon: METB N: 1,2-benzisothiazol-3(2H)-one 1,1-dioxide
Synon: METB N: 1,2-Benzisothiazolin-3-one 1,1-dioxide
Synon: METB N: 1,2-Benzisothiazolin-3-one, 1,1-dioxide
Synon: METB N: 1,2-Dihydro-2-ketobenzisosulfonazole
Synon: METB N: 1,2-Dihydro-2-ketobenzisosulphonazole
Synon: METB N: 2,3-Dihydro-3-oxobenzisosulfonazole
Synon: METB N: 2,3-Dihydro-3-oxobenzisosulphonazole
Synon: METB N: 3-Hydroxybenzisothiazole-S,S-dioxide
Synon: METB N: Anhydro-o-sulfaminebenzoic acid
Synon: METB N: Benzo-2-sulphimide
Synon: METB N: Benzoic acid sulfimide
Synon: METB N: Benzoic sulfimide
Synon: METB N: Benzoic sulphimide
Synon: METB N: Benzosulfimide
Synon: METB N: Benzosulphimide
Synon: METB N: Benzoylsulfonic Imide
Synon: METB N: o-Benzoic sulfimide
Synon: METB N: o-Benzosulfimide
Synon: METB N: o-Sulfobenzimide
Synon: METB N: o-Sulfobenzoic acid imide
Synon: METB N: Saccharimide
Synon: METB N: saccharin
Synon: METB N: Saccharin
Synon: METB N: Saccharine
Synon: METB CAS: 81-07-2
Synon: METB KEGG: C12283
Synon: METB InChI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
Synon: METB InChIKey: CVHZOJJKTDOEJC-UHFFFAOYSA-N
Synon: METB CLASS: Imide (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9754a898-8e0b-48c9-aeb9-905161be1e6d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H13NO3SSi
MW: 255,367
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1253
Num Peaks: 192
 70 319; 71 40; 72 398; 76 302; 77 140; 
 78 56; 79 27; 80 8; 81 12; 82 15; 
 83 40; 84 40; 85 29; 86 43; 87 9; 
 88 20; 89 44; 90 148; 91 123; 92 113; 
 93 53; 94 20; 95 43; 96 30; 97 7; 
 98 3; 99 10; 100 153; 101 18; 102 142; 
 103 44; 104 61; 105 40; 106 50; 107 17; 
 108 24; 109 9; 110 86; 111 8; 112 5; 
 113 4; 114 2; 115 4; 116 15; 117 31; 
 118 44; 119 42; 120 140; 121 43; 122 40; 
 123 13; 124 4; 125 1; 126 0; 127 0; 
 128 1; 129 1; 130 9; 131 14; 132 16; 
 133 41; 134 30; 135 317; 136 67; 137 21; 
 138 8; 139 2; 140 2; 141 1; 142 1; 
 143 1; 144 1; 145 3; 146 46; 150 103; 
 151 50; 152 29; 153 9; 154 3; 155 1; 
 156 1; 157 0; 158 2; 159 9; 160 45; 
 161 10; 162 23; 163 10; 164 9; 165 5; 
 166 574; 167 66; 168 34; 169 5; 170 1; 
 171 0; 172 1; 173 1; 174 1; 175 1; 
 176 97; 177 18; 178 14; 179 199; 180 31; 
 181 15; 182 3; 183 6; 184 1; 185 1; 
 186 0; 187 0; 188 0; 189 1; 190 14; 
 191 5; 192 3; 193 2; 194 58; 195 10; 
 196 60; 197 10; 198 5; 199 1; 200 0; 
 201 0; 202 0; 203 0; 204 0; 205 0; 
 206 1; 207 1; 208 9; 209 2; 210 2; 
 211 1; 212 1; 213 1; 214 1; 215 0; 
 216 1; 217 1; 218 1; 219 1; 220 1; 
 221 0; 222 2; 223 2; 224 2; 225 1; 
 226 1; 227 1; 228 0; 229 0; 230 0; 
 231 0; 232 0; 234 0; 235 0; 236 0; 
 237 0; 238 1; 239 11; 240 1000; 241 167; 
 242 96; 243 12; 244 3; 245 0; 246 0; 
 247 0; 248 0; 249 0; 250 0; 252 1; 
 253 7; 254 233; 255 78; 256 29; 257 6; 
 258 1; 259 0; 260 0; 261 0; 262 0; 
 263 0; 273 0; 274 0; 275 0; 276 0; 
 290 0; 291 0; 

Name: M001006_A184026-101-xxx_NA_638160,88_TRUE_MDN35_FAME_Histidinol (3TMS)
Synon: MST N: Histidinol (3TMS)
Synon: RI: 638160,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A184026-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184026-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001006_NA_correct
Synon: METB N: Histidinol
Synon: METB KEGG: C00860
Synon: METB InChI: InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)
Synon: METB InChIKey: ZQISRDCJNBUVMM-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3ad56808-b6d4-418b-95b5-bbeb6709c2eb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H35N3OSi3
MW: 357,715
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1254
Num Peaks: 293
 70 43; 71 23; 72 83; 76 17; 77 25; 
 78 5; 79 12; 80 13; 81 55; 82 136; 
 83 53; 84 73; 85 36; 86 30; 87 15; 
 88 52; 89 34; 90 5; 91 3; 92 2; 
 93 5; 94 5; 95 15; 96 16; 97 12; 
 98 38; 99 13; 100 165; 101 22; 102 17; 
 103 25; 104 5; 105 5; 106 2; 107 8; 
 108 3; 109 5; 110 25; 111 16; 112 42; 
 113 15; 114 61; 115 28; 116 146; 117 23; 
 118 10; 119 7; 120 3; 121 4; 122 3; 
 123 6; 124 8; 125 12; 126 21; 127 9; 
 128 11; 129 4; 130 35; 131 32; 132 29; 
 133 33; 134 7; 135 8; 136 5; 137 6; 
 138 6; 139 21; 140 8; 141 9; 142 4; 
 143 3; 144 3; 145 1; 146 13; 150 10; 
 151 12; 152 6; 153 178; 154 1000; 155 394; 
 156 79; 157 17; 158 10; 159 3; 160 2; 
 161 1; 162 4; 163 4; 164 3; 165 6; 
 166 45; 167 37; 168 9; 169 5; 170 4; 
 171 2; 172 8; 173 2; 174 8; 175 2; 
 176 2; 177 1; 178 3; 179 11; 180 8; 
 181 9; 182 45; 183 9; 184 7; 185 2; 
 186 2; 187 1; 188 83; 189 19; 190 9; 
 191 2; 192 1; 193 3; 194 5; 195 4; 
 196 3; 197 4; 198 3; 199 3; 200 2; 
 201 1; 202 3; 203 10; 204 741; 205 147; 
 206 64; 207 11; 208 3; 209 2; 210 2; 
 211 9; 212 4; 213 5; 214 2; 215 0; 
 216 1; 217 1; 218 1; 219 1; 220 1; 
 221 1; 222 2; 223 3; 224 3; 225 10; 
 226 183; 227 48; 228 19; 229 3; 230 1; 
 231 0; 232 0; 233 0; 234 0; 235 0; 
 236 0; 237 2; 238 43; 239 14; 240 6; 
 241 2; 242 1; 243 0; 244 0; 245 1; 
 246 1; 247 1; 248 1; 249 1; 250 1; 
 251 1; 252 30; 253 22; 254 633; 255 155; 
 256 62; 257 10; 258 2; 259 1; 260 1; 
 261 1; 262 0; 263 0; 265 1; 266 1; 
 267 2; 268 7; 269 2; 270 2; 271 1; 
 272 1; 273 1; 274 0; 275 0; 276 0; 
 281 1; 284 0; 285 0; 286 0; 287 0; 
 288 0; 289 1; 290 0; 291 0; 292 0; 
 298 0; 299 1; 300 1; 301 0; 302 0; 
 303 0; 304 0; 305 0; 306 0; 307 0; 
 310 0; 312 0; 313 0; 314 0; 316 0; 
 318 0; 321 0; 324 0; 325 0; 326 2; 
 327 1; 328 1; 329 0; 333 0; 335 0; 
 336 0; 340 1; 341 1; 342 43; 343 15; 
 344 7; 345 2; 346 0; 347 0; 348 0; 
 356 1; 357 0; 358 0; 359 1; 361 0; 
 366 0; 368 0; 382 0; 385 0; 387 0; 
 395 0; 397 0; 399 0; 421 0; 430 0; 
 454 0; 456 0; 466 0; 470 0; 472 0; 
 480 0; 481 0; 486 0; 491 0; 493 0; 
 500 0; 504 0; 512 0; 521 0; 525 0; 
 534 0; 541 0; 544 0; 549 0; 561 0; 
 565 0; 567 0; 569 0; 572 0; 573 0; 
 578 0; 580 0; 588 0; 591 0; 593 0; 
 595 0; 599 0; 600 0; 

Name: M000219_A184027-101-xxx_NA_687441,12_TRUE_MDN35_FAME_Cinnamic acid, 3,4,5-trimethoxy-, trans- (1TMS)
Synon: MST N: Cinnamic acid, 3,4,5-trimethoxy-, trans- (1TMS)
Synon: RI: 687441,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A184027-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184027-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000219_E-_correct
Synon: METB N: 3,4,5-Trimethoxycinnamic acid
Synon: METB MAPMAN: 3,4,5-Trimethoxycinnamate
Synon: METB InChI: InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
Synon: METB InChIKey: YTFVRYKNXDADBI-SNAWJCMRSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4d3c21b0-df47-4a02-b6a0-c091af4e26df.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H22O5Si
MW: 310,418
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1255
Num Peaks: 226
 70 12; 71 10; 72 34; 76 97; 77 213; 
 78 101; 79 217; 80 109; 81 28; 82 8; 
 83 12; 84 5; 85 8; 86 3; 87 6; 
 88 8; 89 118; 90 118; 91 141; 92 75; 
 93 70; 94 54; 95 87; 96 9; 97 10; 
 98 8; 99 8; 100 1; 101 6; 102 2; 
 103 10; 104 22; 105 84; 106 54; 107 95; 
 108 29; 109 44; 110 9; 111 7; 112 3; 
 113 3; 114 0; 115 3; 116 5; 117 16; 
 118 14; 119 26; 120 65; 121 73; 122 35; 
 123 45; 124 8; 125 3; 126 3; 127 2; 
 128 0; 130 1; 131 3; 132 5; 133 40; 
 134 34; 135 103; 136 118; 137 108; 138 40; 
 139 8; 140 1; 141 2; 142 11; 143 1; 
 144 0; 145 3; 146 2; 150 63; 151 77; 
 152 11; 153 5; 154 1; 155 1; 156 1; 
 157 1; 158 1; 159 1; 160 1; 161 6; 
 162 9; 163 15; 164 9; 165 117; 166 41; 
 167 12; 168 3; 169 2; 170 1; 171 1; 
 172 1; 173 1; 174 1; 175 4; 176 2; 
 177 10; 178 10; 179 28; 180 10; 181 700; 
 182 82; 183 11; 184 1; 185 0; 186 0; 
 187 0; 188 0; 189 1; 190 1; 191 6; 
 192 9; 193 124; 194 23; 195 15; 196 5; 
 197 3; 198 1; 199 0; 200 0; 201 0; 
 202 0; 203 0; 204 0; 205 2; 206 2; 
 207 17; 208 30; 209 50; 210 20; 211 9; 
 212 2; 213 1; 214 0; 217 0; 218 0; 
 219 0; 220 0; 221 2; 222 3; 223 8; 
 224 5; 225 19; 226 5; 227 4; 228 1; 
 229 0; 231 0; 232 0; 233 0; 234 0; 
 235 1; 236 1; 237 2; 238 22; 239 1000; 
 240 213; 241 66; 242 9; 243 1; 244 0; 
 245 0; 246 0; 247 0; 248 0; 249 1; 
 250 0; 251 1; 252 2; 253 10; 254 6; 
 255 12; 256 4; 257 2; 258 1; 259 0; 
 260 1; 261 1; 262 1; 263 1; 264 1; 
 265 1; 266 1; 267 3; 268 95; 269 27; 
 270 8; 271 2; 272 1; 273 1; 274 1; 
 275 1; 276 1; 277 1; 278 1; 279 1; 
 280 0; 281 2; 282 2; 283 141; 284 30; 
 285 9; 286 1; 287 0; 288 0; 289 0; 
 290 0; 296 0; 297 4; 298 428; 299 92; 
 300 29; 301 4; 302 1; 303 0; 304 0; 
 305 0; 317 0; 318 0; 319 0; 371 0; 
 373 0; 

Name: M000000_A184030-101-xxx_NA_627838,38_PRED_MDN35_FAME_NA184030 (classified unknown)
Synon: MST N: NA184030 (classified unknown)
Synon: RI: 627838,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A184030-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184030-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a9a4e3c6-d998-4776-8d75-e5e853cf349b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1256
Num Peaks: 192
 70 9; 71 10; 72 57; 76 14; 77 14; 
 78 3; 79 4; 80 0; 81 49; 82 3; 
 83 259; 84 10; 85 14; 86 1; 87 13; 
 88 4; 89 20; 90 1; 91 1; 93 1; 
 95 4; 97 4; 98 0; 99 13; 101 64; 
 102 22; 103 190; 104 19; 105 11; 106 0; 
 109 22; 110 0; 111 10; 112 0; 113 14; 
 114 1; 115 19; 116 14; 117 90; 118 8; 
 119 18; 120 0; 121 1; 125 1; 126 1; 
 127 10; 129 307; 130 45; 131 99; 132 11; 
 133 157; 134 21; 135 13; 136 0; 139 13; 
 140 1; 141 6; 142 2; 143 21; 144 2; 
 145 5; 146 1; 150 8; 151 3; 153 7; 
 154 0; 155 23; 156 4; 157 26; 158 2; 
 159 4; 160 1; 161 8; 162 1; 163 34; 
 164 4; 165 1; 169 13; 170 1; 171 17; 
 173 7; 175 12; 176 0; 177 9; 178 0; 
 181 1; 183 2; 185 2; 186 0; 187 0; 
 189 19; 190 6; 191 34; 192 5; 193 3; 
 194 0; 199 2; 203 27; 204 74; 205 39; 
 206 9; 207 13; 208 1; 209 1; 211 0; 
 213 4; 215 2; 216 0; 217 153; 218 49; 
 219 58; 220 20; 221 37; 222 7; 223 3; 
 224 0; 225 0; 227 16; 228 2; 229 3; 
 231 22; 232 3; 233 1; 239 0; 243 65; 
 244 14; 245 1000; 246 218; 247 94; 248 13; 
 249 2; 250 0; 255 2; 257 43; 258 8; 
 259 5; 260 0; 261 0; 265 0; 271 38; 
 272 8; 273 4; 274 0; 277 1; 289 0; 
 291 6; 292 18; 293 6; 294 2; 301 3; 
 303 0; 305 1; 317 13; 318 3; 319 12; 
 320 2; 331 1; 333 8; 334 3; 335 61; 
 336 17; 337 8; 338 0; 339 0; 345 15; 
 346 4; 347 12; 348 3; 349 0; 351 0; 
 352 0; 361 0; 366 0; 391 0; 404 0; 
 405 0; 410 0; 412 0; 435 1; 440 0; 
 449 0; 490 0; 507 0; 518 0; 519 0; 
 525 1; 526 0; 527 0; 530 0; 563 0; 
 593 0; 594 0; 

Name: M000000_A184031-101-xxx_NA_627643,31_PRED_MDN35_FAME_N-(3-Oxohexanoyl)-homoserine-lactone_1_1MeOX_1TMS
Synon: MST N: N-(3-Oxohexanoyl)-homoserine-lactone_1_1MeOX_1TMS
Synon: RI: 627643,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A184031-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184031-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d14b58fa-d59a-4168-afe3-880d92fa37c7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1257
Num Peaks: 179
 70 140; 71 61; 72 197; 76 32; 77 25; 
 78 11; 79 17; 80 94; 81 83; 82 349; 
 83 252; 84 310; 85 202; 86 150; 87 248; 
 89 371; 90 37; 91 28; 92 11; 93 28; 
 94 175; 95 41; 96 159; 97 62; 98 157; 
 99 61; 100 399; 101 73; 102 78; 103 445; 
 104 50; 105 33; 106 15; 107 29; 108 51; 
 110 1000; 111 189; 112 389; 113 146; 114 96; 
 115 62; 116 78; 117 18; 118 7; 119 52; 
 120 26; 121 13; 122 34; 123 72; 124 62; 
 125 119; 126 597; 127 64; 128 78; 129 47; 
 130 96; 131 22; 132 18; 133 12; 134 7; 
 135 19; 136 12; 137 32; 138 27; 139 26; 
 140 91; 141 146; 142 172; 143 66; 144 41; 
 145 7; 146 72; 150 21; 151 57; 152 67; 
 153 87; 154 64; 155 28; 156 203; 157 39; 
 158 47; 159 9; 160 6; 161 1; 162 4; 
 163 12; 164 6; 165 72; 166 27; 167 60; 
 168 65; 169 37; 170 32; 171 18; 172 101; 
 173 108; 174 20; 175 8; 176 1; 177 27; 
 178 7; 179 12; 180 6; 181 25; 182 40; 
 183 113; 184 37; 185 11; 186 7; 187 2; 
 188 2; 190 1; 191 4; 192 1; 193 73; 
 194 46; 195 40; 196 24; 197 94; 198 33; 
 199 137; 200 147; 201 21; 202 7; 203 1; 
 206 1; 207 4; 208 2; 209 33; 210 28; 
 211 540; 212 77; 213 34; 214 26; 215 12; 
 216 15; 217 2; 218 1; 221 7; 222 7; 
 223 15; 224 22; 225 285; 226 48; 227 27; 
 228 8; 229 4; 230 1; 237 52; 238 19; 
 239 29; 240 8; 241 100; 242 28; 243 7; 
 244 2; 253 2; 254 1; 255 28; 256 6; 
 257 4; 258 1; 266 20; 267 32; 268 17; 
 269 5; 271 9; 272 1; 283 459; 284 97; 
 285 28; 286 6; 287 1; 299 13; 300 2; 
 301 1; 314 42; 315 9; 316 2; 

Name: M000000_A184032-101-xxx_NA_626071,5_PRED_MDN35_FAME_KDG_2_1MeOX_4TMS
Synon: MST N: KDG_2_1MeOX_4TMS
Synon: RI: 626071,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A184032-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184032-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8557d35e-f39b-4888-a2ac-e81d3a9b54a5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1258
Num Peaks: 413
 70 31; 76 29; 77 16; 78 10; 79 5; 
 80 7; 81 7; 82 8; 84 75; 85 25; 
 86 11; 87 26; 89 366; 90 28; 91 18; 
 92 3; 93 3; 94 10; 95 3; 96 13; 
 98 60; 99 36; 101 271; 103 873; 104 83; 
 105 69; 106 13; 107 5; 108 2; 109 3; 
 110 20; 111 10; 112 13; 113 28; 114 10; 
 115 38; 117 521; 118 39; 119 52; 120 7; 
 121 5; 122 5; 123 2; 124 7; 126 136; 
 127 28; 129 162; 131 212; 133 1000; 134 188; 
 135 88; 136 10; 137 3; 138 3; 139 2; 
 140 31; 142 101; 143 149; 144 25; 145 26; 
 150 20; 151 10; 152 25; 154 34; 155 8; 
 156 18; 157 11; 158 29; 159 69; 160 11; 
 161 21; 163 98; 164 15; 165 7; 166 38; 
 167 5; 168 57; 169 10; 170 15; 172 176; 
 173 39; 174 18; 175 49; 176 7; 177 21; 
 178 5; 180 10; 181 2; 182 31; 183 5; 
 184 10; 186 98; 187 18; 189 113; 190 62; 
 191 136; 192 23; 193 13; 194 18; 195 8; 
 196 16; 197 2; 198 36; 200 297; 201 29; 
 202 38; 204 198; 205 239; 206 47; 207 39; 
 208 7; 209 3; 210 7; 211 2; 212 7; 
 214 136; 215 69; 217 605; 218 98; 219 51; 
 221 54; 222 10; 223 5; 224 7; 226 54; 
 227 21; 228 26; 229 3; 230 29; 231 10; 
 233 29; 234 5; 235 15; 236 3; 237 2; 
 238 2; 240 31; 241 8; 242 23; 243 11; 
 244 21; 245 2; 246 44; 247 10; 248 5; 
 249 2; 250 2; 251 2; 252 2; 253 3; 
 254 8; 256 25; 258 42; 259 10; 260 26; 
 261 204; 262 34; 263 15; 264 2; 265 2; 
 266 2; 268 16; 269 5; 270 8; 271 5; 
 272 16; 273 2; 274 20; 275 5; 277 46; 
 278 10; 279 7; 280 2; 281 2; 282 2; 
 284 36; 285 15; 286 7; 288 25; 290 995; 
 291 585; 292 265; 293 38; 294 8; 295 3; 
 296 2; 297 2; 298 2; 300 38; 301 8; 
 302 26; 303 7; 304 7; 305 8; 307 85; 
 308 21; 309 11; 310 3; 311 2; 312 2; 
 314 25; 315 7; 316 59; 317 13; 318 7; 
 319 2; 320 2; 321 2; 322 2; 323 2; 
 324 2; 325 2; 326 2; 327 2; 328 2; 
 330 10; 331 3; 332 15; 333 5; 334 3; 
 335 2; 336 2; 337 2; 338 2; 339 2; 
 340 2; 341 2; 342 2; 343 2; 344 5; 
 345 2; 346 41; 347 11; 348 8; 349 2; 
 350 2; 351 2; 352 2; 353 2; 354 2; 
 355 2; 356 2; 357 2; 358 18; 359 13; 
 360 8; 361 8; 362 5; 363 2; 364 7; 
 365 2; 366 2; 367 2; 368 2; 369 2; 
 370 2; 371 2; 372 2; 374 47; 375 13; 
 376 7; 377 2; 378 10; 379 3; 380 2; 
 381 2; 382 2; 383 2; 384 2; 385 2; 
 386 2; 387 2; 388 2; 390 13; 391 2; 
 392 47; 393 13; 394 7; 395 2; 396 2; 
 397 2; 398 2; 399 2; 400 2; 401 2; 
 402 2; 404 10; 405 5; 406 2; 407 2; 
 408 2; 409 2; 410 2; 411 2; 412 2; 
 413 2; 414 2; 415 2; 416 2; 417 2; 
 418 2; 419 2; 420 2; 421 2; 422 2; 
 423 2; 424 2; 425 2; 427 2; 428 2; 
 430 2; 431 2; 432 2; 433 10; 434 3; 
 435 2; 436 3; 437 2; 438 2; 439 2; 
 440 2; 441 2; 442 2; 443 2; 444 2; 
 446 2; 447 2; 448 2; 449 2; 450 2; 
 451 2; 452 2; 453 2; 454 2; 455 2; 
 456 2; 457 2; 458 2; 460 2; 461 2; 
 462 2; 463 2; 464 5; 465 2; 466 2; 
 467 2; 468 2; 469 2; 470 2; 471 2; 
 472 2; 473 2; 474 2; 475 2; 477 2; 
 478 2; 479 2; 480 7; 481 3; 482 2; 
 483 2; 484 2; 486 2; 487 2; 488 2; 
 490 2; 492 2; 493 2; 494 2; 495 2; 
 496 2; 497 2; 499 2; 502 2; 508 2; 
 509 2; 513 2; 516 2; 517 2; 521 2; 
 522 2; 523 2; 525 2; 528 2; 529 2; 
 532 2; 533 2; 536 2; 538 2; 540 2; 
 541 2; 542 2; 544 2; 549 2; 551 2; 
 552 2; 554 2; 555 2; 556 2; 557 2; 
 560 2; 562 2; 565 2; 567 2; 568 2; 
 569 2; 570 2; 571 2; 572 2; 573 2; 
 574 2; 575 2; 576 2; 

Name: M000000_A184033-101-xxx_NA_625023,44_PRED_MDN35_FAME_KDG_1_1MeOX_4TMS
Synon: MST N: KDG_1_1MeOX_4TMS
Synon: RI: 625023,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A184033-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184033-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c4475b0c-843e-4c4b-b883-efb9090726a3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1259
Num Peaks: 288
 70 19; 76 22; 77 10; 78 5; 79 3; 
 80 5; 81 3; 82 4; 84 48; 85 15; 
 86 7; 87 17; 89 246; 90 19; 91 13; 
 92 2; 94 4; 96 9; 98 38; 99 23; 
 101 172; 103 688; 104 59; 105 50; 106 8; 
 107 3; 108 1; 109 1; 110 18; 111 6; 
 112 10; 113 17; 115 34; 117 331; 118 23; 
 119 29; 120 4; 121 2; 122 3; 124 5; 
 126 94; 127 20; 129 111; 131 136; 133 954; 
 134 116; 135 58; 136 6; 137 2; 138 2; 
 140 24; 142 62; 143 118; 144 18; 145 20; 
 150 14; 151 6; 152 15; 154 27; 155 5; 
 156 14; 157 7; 158 18; 159 42; 160 9; 
 161 14; 163 67; 164 10; 165 13; 166 23; 
 168 42; 169 8; 170 12; 172 121; 173 25; 
 174 12; 175 32; 176 6; 177 17; 178 3; 
 179 2; 182 25; 183 4; 184 6; 186 68; 
 187 13; 189 79; 190 42; 191 82; 192 15; 
 193 7; 194 13; 195 5; 196 9; 198 27; 
 200 201; 202 27; 204 151; 205 159; 206 32; 
 207 26; 208 4; 209 2; 210 4; 211 1; 
 212 4; 214 155; 215 52; 217 493; 218 82; 
 219 42; 221 38; 222 7; 223 5; 224 5; 
 226 34; 227 15; 228 20; 229 3; 230 22; 
 231 10; 232 2; 233 15; 236 3; 237 2; 
 238 1; 240 18; 241 6; 242 17; 243 9; 
 244 17; 246 36; 247 10; 248 4; 249 2; 
 250 1; 251 1; 254 6; 255 1; 256 17; 
 258 30; 259 9; 260 14; 261 139; 262 27; 
 263 12; 264 1; 265 1; 266 1; 268 11; 
 269 4; 270 7; 271 3; 274 15; 275 3; 
 277 33; 278 9; 279 5; 280 1; 282 1; 
 284 25; 285 10; 286 9; 288 15; 290 1000; 
 291 580; 292 225; 293 40; 294 10; 295 2; 
 296 1; 297 1; 300 31; 301 6; 302 22; 
 303 6; 304 8; 305 7; 307 58; 308 14; 
 309 8; 310 2; 311 1; 314 18; 315 6; 
 316 46; 317 13; 318 7; 319 2; 320 1; 
 321 1; 322 1; 323 1; 324 1; 325 1; 
 328 1; 330 7; 331 2; 332 9; 333 4; 
 334 2; 335 1; 337 1; 338 1; 339 1; 
 340 1; 341 1; 342 1; 343 2; 344 2; 
 346 31; 347 9; 348 7; 349 2; 350 1; 
 352 1; 353 1; 354 1; 357 1; 358 8; 
 359 8; 360 7; 361 7; 362 4; 363 2; 
 364 6; 365 2; 368 1; 372 1; 374 49; 
 375 14; 376 8; 377 1; 378 10; 379 2; 
 380 2; 381 1; 382 1; 385 1; 386 1; 
 387 1; 388 1; 390 16; 392 41; 393 11; 
 394 5; 395 1; 399 1; 401 1; 402 1; 
 403 1; 404 9; 405 4; 406 2; 407 1; 
 414 1; 418 1; 420 1; 421 1; 422 1; 
 433 7; 434 3; 435 2; 436 3; 437 1; 
 441 1; 447 1; 448 1; 449 1; 452 2; 
 453 1; 454 1; 462 1; 463 1; 464 3; 
 465 1; 466 1; 467 1; 475 1; 480 4; 
 481 2; 482 1; 483 1; 485 1; 487 1; 
 488 1; 520 1; 568 1; 

Name: M000000_A184034-101-xxx_NA_624593,94_PRED_MDN35_FAME_Unknown#sst-cgl-075
Synon: MST N: Unknown#sst-cgl-075
Synon: RI: 624593,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A184034-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184034-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/eff298f3-a578-4ea0-9a0f-db0f7edbccd3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1260
Num Peaks: 79
 72 93; 76 37; 83 45; 84 315; 89 91; 
 97 21; 102 35; 103 340; 105 33; 113 60; 
 115 74; 116 117; 117 217; 118 39; 122 27; 
 129 101; 131 85; 133 219; 134 41; 135 43; 
 136 25; 137 50; 142 49; 150 29; 153 31; 
 154 25; 159 87; 160 60; 170 105; 171 33; 
 174 43; 186 29; 189 229; 190 97; 191 117; 
 192 52; 198 68; 202 120; 203 161; 204 402; 
 205 177; 206 62; 212 17; 214 31; 216 52; 
 217 1000; 218 326; 219 150; 224 23; 226 148; 
 227 35; 231 159; 232 43; 233 150; 234 41; 
 237 14; 256 41; 270 17; 286 17; 287 35; 
 291 37; 292 66; 295 16; 300 47; 304 62; 
 305 41; 314 68; 317 21; 319 91; 326 16; 
 344 17; 353 12; 357 16; 362 16; 402 16; 
 436 169; 437 58; 438 49; 488 17; 

Name: M000000_A184035-101-xxx_NA_625744,56_PRED_MDN35_FAME_Unknown#sst-cgl-076
Synon: MST N: Unknown#sst-cgl-076
Synon: RI: 625744,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A184035-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184035-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3c3f9805-c7e3-475f-838d-41cc2bf9d268.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1261
Num Peaks: 95
 70 5; 71 3; 72 22; 76 11; 82 14; 
 85 18; 86 18; 87 8; 95 3; 98 5; 
 100 40; 101 29; 102 8; 112 75; 113 19; 
 114 30; 115 14; 119 6; 126 14; 128 159; 
 129 296; 130 90; 131 75; 132 24; 133 91; 
 134 14; 135 10; 140 61; 142 8; 143 21; 
 144 6; 146 16; 150 6; 154 5; 156 1000; 
 157 123; 158 54; 159 8; 161 5; 172 135; 
 173 27; 174 19; 175 11; 176 3; 186 21; 
 187 6; 200 96; 201 19; 202 24; 203 18; 
 214 16; 216 14; 221 35; 222 6; 223 5; 
 228 155; 229 32; 230 48; 232 6; 244 13; 
 245 5; 246 32; 247 8; 248 61; 249 16; 
 250 8; 260 8; 274 24; 275 11; 276 35; 
 277 6; 288 5; 290 8; 291 11; 302 30; 
 303 6; 318 694; 319 189; 320 93; 321 18; 
 322 5; 330 13; 332 6; 346 98; 347 29; 
 348 16; 349 3; 392 19; 393 6; 407 5; 
 420 103; 421 35; 422 21; 423 6; 435 6; 

Name: M000000_A184036-101-xxx_NA_627422,69_PRED_MDN35_FAME_Unknown#sst-cgl-078
Synon: MST N: Unknown#sst-cgl-078
Synon: RI: 627422,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A184036-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184036-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/19445cef-b3e6-4c1c-8f84-953d6b0b0644.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1262
Num Peaks: 45
 70 11; 71 4; 72 6; 86 8; 97 3; 
 100 237; 101 22; 102 10; 114 67; 115 10; 
 116 53; 117 13; 118 4; 130 22; 132 10; 
 144 7; 146 5; 158 5; 160 4; 169 5; 
 170 3; 172 17; 173 4; 186 6; 188 1000; 
 189 194; 190 126; 191 19; 200 14; 201 8; 
 202 5; 215 5; 216 6; 243 10; 244 3; 
 246 21; 247 4; 271 10; 272 3; 273 3; 
 301 4; 361 31; 362 8; 363 4; 391 6; 

Name: M000000_A184037-101-xxx_NA_626186,19_PRED_MDN35_FAME_2-Hydroxytetradecanoic_acid_1MeO
Synon: MST N: 2-Hydroxytetradecanoic_acid_1MeO
Synon: RI: 626186,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A184037-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A184037-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2678e4ee-47c0-420a-9f74-f061e310d785.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1263
Num Peaks: 58
 70 117; 71 305; 76 33; 79 31; 81 189; 
 82 133; 83 925; 84 88; 85 199; 86 18; 
 87 108; 88 13; 89 31; 90 543; 91 22; 
 93 10; 94 10; 95 164; 96 99; 97 1000; 
 98 129; 99 86; 100 26; 101 33; 103 227; 
 104 18; 109 86; 110 41; 111 647; 112 79; 
 113 160; 114 51; 123 42; 124 41; 125 340; 
 126 40; 127 250; 128 28; 129 13; 132 17; 
 137 27; 138 55; 139 44; 141 60; 142 10; 
 143 22; 145 127; 152 22; 154 37; 155 14; 
 156 33; 159 49; 180 23; 197 26; 199 793; 
 200 117; 213 50; 258 31; 

Name: M000007_A185001-101-xxx_NA_578947,06_TRUE_MDN35_FAME_Quinic acid (5TMS)
Synon: MST N: Quinic acid (5TMS)
Synon: RI: 578947,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A185001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A185001-101-xxx_
Synon: MST SEL MASS: 255|345|334|537|419
Synon: METB: M000007_D-_correct
Synon: METB N: (-)-Chinasäure
Synon: METB N: (-)-quinic acid
Synon: METB N: (1R,3R,4R,5R)-(-)-Quinic acid
Synon: METB N: (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
Synon: METB N: 1, 3, 4, 5-Tetrahydroxycyclohexanecarboxylic acid
Synon: METB N: 1L-1(OH),3,4/5-tetrahydroxycyclohexanecarboxylic acid
Synon: METB N: Chinic acid
Synon: METB N: Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-
Synon: METB N: D-(-)-Quinic acid
Synon: METB N: D-Quinic acid
Synon: METB N: Kinic acid
Synon: METB N: Quinic acid
Synon: METB CAS: 77-95-2
Synon: METB KEGG: C00296
Synon: METB MAPMAN: Quinate
Synon: METB InChI: InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
Synon: METB InChIKey: AAWZDTNXLSGCEK-WYWMIBKRSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9506c21a-0f1c-4ef9-9cda-2e5c46c1a5dc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H52O6Si5
MW: 553,073
CAS#: NA
Comment: consensus spectrum of 17 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1266
Num Peaks: 198
 70 17; 71 17; 72 96; 76 36; 77 68; 
 78 15; 79 42; 81 19; 83 29; 84 17; 
 85 21; 86 22; 87 20; 88 9; 89 23; 
 91 31; 92 6; 93 23; 94 6; 95 14; 
 96 5; 97 17; 99 33; 100 29; 101 96; 
 102 24; 103 149; 104 16; 105 24; 107 5; 
 109 14; 111 26; 112 6; 113 26; 114 15; 
 115 129; 116 66; 117 80; 118 11; 119 35; 
 121 13; 123 7; 125 13; 127 24; 128 15; 
 129 109; 130 19; 131 149; 132 28; 133 359; 
 134 54; 135 40; 136 6; 137 6; 139 11; 
 140 7; 141 107; 142 29; 143 172; 144 24; 
 145 21; 146 7; 150 23; 151 51; 152 8; 
 153 11; 154 6; 155 40; 156 32; 157 27; 
 158 6; 159 9; 161 22; 163 12; 165 9; 
 166 13; 167 67; 168 16; 169 68; 170 12; 
 171 9; 173 11; 175 23; 177 20; 179 6; 
 181 18; 182 11; 183 85; 184 13; 185 9; 
 187 5; 189 65; 190 31; 191 321; 192 62; 
 193 72; 194 12; 195 18; 201 19; 203 26; 
 204 287; 205 84; 206 32; 207 51; 208 11; 
 209 12; 211 7; 215 79; 216 35; 217 94; 
 218 23; 219 10; 220 6; 221 83; 222 19; 
 223 22; 224 7; 225 13; 227 5; 229 18; 
 230 22; 231 34; 232 9; 239 133; 240 51; 
 241 28; 242 14; 243 66; 244 52; 245 47; 
 246 14; 254 14; 255 845; 256 214; 257 135; 
 258 33; 259 20; 265 7; 267 27; 268 7; 
 269 6; 271 5; 272 5; 273 8; 278 7; 
 281 13; 282 11; 283 37; 284 12; 285 14; 
 289 7; 291 13; 292 8; 299 5; 305 24; 
 306 10; 307 7; 313 34; 314 16; 315 8; 
 318 4; 320 6; 329 24; 330 11; 331 20; 
 332 8; 333 24; 334 74; 335 26; 336 11; 
 343 9; 344 38; 345 1000; 346 366; 347 179; 
 348 42; 349 11; 357 19; 358 9; 371 9; 
 372 65; 373 27; 374 13; 375 5; 419 54; 
 420 28; 421 14; 422 5; 435 61; 436 31; 
 437 15; 438 5; 447 10; 462 13; 463 7; 
 537 21; 538 15; 539 8; 

Name: M000082_A185002-101-xxx_NA_625466,25_TRUE_MDN35_FAME_Dehydroascorbic acid dimer (2MEOX) MP
Synon: MST N: Dehydroascorbic acid dimer (2MEOX) MP
Synon: RI: 625466,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A185002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A185002-101-xxx_
Synon: MST SEL MASS: 316|173|157|245|231
Synon: METB: M000082_L-_correct
Synon: METB N: (5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione
Synon: METB N: Ascorbic acid, dehydro-
Synon: METB N: Bis(dehydro-L-ascorbic acid)
Synon: METB N: dehydroascorbic acid
Synon: METB N: Dehydroascorbic acid
Synon: METB N: Dehydroascorbic acid dimer
Synon: METB N: Dehydroascorbic acid dimer| L(+)-Ascorbic acid
Synon: METB N: Dehydroascorbinsäure
Synon: METB N: Dehydro-L-()-ascorbic acid dimer
Synon: METB N: Dehydro-L-(+)-Ascorbic acid, dimer
Synon: METB N: dehydro-L-ascorbic acid
Synon: METB N: Dehydro-L-ascorbic acid
Synon: METB N: Dehydro-L-Ascorbinsäure
Synon: METB N: DHAA
Synon: METB N: L-Dehydroascorbate
Synon: METB N: L-dehydroascorbic acid
Synon: METB N: L-threo-2,3-hexodiulosonic acid, gamma-lactone
Synon: METB N: L-threo-hexo-2,3-diulosono-1,4-lactone
Synon: METB N: oxidized ascorbic acid
Synon: METB N: oxidized vitamin C
Synon: METB CAS: 490-83-5
Synon: METB KEGG: C05422
Synon: METB MAPMAN: dehydroascorbate
Synon: METB InChI: InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1
Synon: METB InChIKey: SBJKKFFYIZUCET-JLAZNSOCSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dca18bd3-9317-4c2e-b7b7-139a69121396.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1267
Num Peaks: 87
 70 27; 71 34; 72 102; 76 43; 77 32; 
 83 37; 84 23; 85 37; 86 26; 87 22; 
 89 263; 90 24; 91 29; 97 15; 99 41; 
 100 59; 101 115; 102 36; 103 177; 104 24; 
 105 19; 111 19; 113 37; 114 15; 115 35; 
 116 71; 117 163; 118 21; 119 30; 126 9; 
 127 15; 129 400; 130 58; 131 76; 133 171; 
 134 25; 135 25; 142 12; 143 75; 144 16; 
 145 19; 146 25; 150 11; 157 929; 158 120; 
 159 49; 160 13; 163 28; 171 14; 173 1000; 
 174 161; 175 58; 176 55; 177 13; 184 11; 
 188 16; 189 57; 190 17; 191 30; 200 9; 
 204 30; 214 20; 216 15; 217 92; 218 31; 
 228 14; 229 14; 230 21; 231 99; 232 26; 
 233 11; 234 10; 245 255; 246 87; 247 38; 
 248 10; 256 10; 257 19; 258 17; 264 20; 
 272 9; 288 18; 316 309; 317 75; 318 28; 
 347 11; 406 8; 

Name: M000000_A185003-101-xxx_NA_623728,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 623728,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A185003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A185003-101-xxx_
Synon: MST SEL MASS: 157|189|103|244|205
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/eb24cec1-44b9-4512-b59d-ddedb5dc6c92.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1268
Num Peaks: 80
 72 78; 76 31; 82 67; 83 18; 89 438; 
 90 29; 94 8; 100 63; 101 90; 103 1000; 
 104 89; 105 75; 111 25; 112 11; 114 16; 
 115 30; 117 409; 118 30; 126 13; 129 515; 
 130 215; 131 98; 133 299; 134 39; 135 28; 
 142 27; 144 14; 145 44; 150 11; 157 919; 
 158 130; 159 54; 161 199; 162 31; 163 213; 
 164 39; 165 18; 168 4; 174 21; 177 17; 
 178 6; 180 11; 189 361; 190 65; 192 7; 
 198 6; 200 6; 203 25; 204 34; 205 200; 
 206 35; 212 6; 214 20; 215 13; 216 11; 
 220 11; 228 9; 229 45; 230 18; 231 32; 
 232 12; 233 41; 234 9; 235 31; 236 4; 
 244 227; 245 63; 246 31; 247 127; 248 33; 
 249 13; 259 15; 270 9; 275 8; 276 6; 
 302 11; 319 105; 320 32; 321 14; 337 6; 

Name: M000480_A185004-101-xxx_NA_616607,75_PRED_MDN35_FAME_Tetradecanoic acid (1TMS)
Synon: MST N: Tetradecanoic acid (1TMS)
Synon: RI: 616607,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A185004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A185004-101-xxx_
Synon: MST SEL MASS: 285|300|117|201|145
Synon: METB: M000480_NA_correct
Synon: METB N: 14:0
Synon: METB N: 1-tetradecanecarboxylic acid
Synon: METB N: 1-tridecanecarboxylic acid
Synon: METB N: acide tetradecanoique
Synon: METB N: CH3-[CH2]12-COOH
Synon: METB N: myristic acid
Synon: METB N: Myristic acid
Synon: METB N: Myristinsaeure
Synon: METB N: n-Tetradecan-1-oic acid
Synon: METB N: n-tetradecanoic acid
Synon: METB N: n-Tetradecoic acid
Synon: METB N: tetradecanoic acid
Synon: METB N: Tetradecanoic acid
Synon: METB N: Tetradecanoic acid, n-
Synon: METB N: tetradecoic acid
Synon: METB CAS: 544-63-8
Synon: METB KEGG: C06424
Synon: METB InChI: InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
Synon: METB InChIKey: TUNFSRHWOTWDNC-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/629f4f40-8641-493e-b627-df49ab4cf71e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H36O2Si
MW: 300,553
CAS#: NA
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1269
Num Peaks: 62
 70 25; 71 50; 72 53; 76 83; 77 100; 
 79 137; 81 65; 83 55; 84 27; 85 29; 
 86 13; 89 27; 91 18; 93 18; 95 56; 
 97 36; 98 33; 99 20; 101 16; 105 34; 
 107 8; 109 12; 111 19; 112 12; 115 18; 
 116 67; 117 1000; 118 91; 119 36; 121 15; 
 123 6; 129 424; 130 48; 131 169; 132 346; 
 133 66; 134 15; 143 32; 145 180; 146 17; 
 154 7; 155 11; 157 12; 159 19; 171 17; 
 185 26; 187 14; 199 8; 201 38; 202 14; 
 213 7; 215 9; 227 5; 241 20; 242 6; 
 243 6; 257 17; 285 298; 286 70; 287 22; 
 300 16; 301 10; 

Name: M000000_A185006-101-xxx_NA_625009,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 625009,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A185006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A185006-101-xxx_
Synon: MST SEL MASS: 174|156|245|318|100
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5e848042-6747-4326-9647-7cc6e5922c56.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1270
Num Peaks: 149
 71 47; 77 19; 78 34; 79 17; 81 30; 
 85 7; 86 325; 88 21; 91 52; 92 7; 
 100 134; 102 12; 111 44; 112 31; 116 45; 
 126 6; 128 22; 130 28; 131 59; 139 8; 
 146 124; 154 11; 156 334; 164 5; 169 5; 
 172 24; 174 1000; 175 140; 176 67; 177 14; 
 184 11; 185 10; 195 4; 197 7; 200 15; 
 202 9; 213 8; 216 12; 228 20; 243 12; 
 245 161; 246 9; 250 7; 259 9; 260 7; 
 261 12; 262 9; 266 5; 270 7; 273 9; 
 277 10; 278 10; 279 6; 280 15; 290 14; 
 291 34; 303 28; 304 7; 307 9; 308 5; 
 309 7; 310 9; 312 4; 318 85; 320 9; 
 324 6; 330 6; 331 9; 335 19; 339 5; 
 345 6; 346 15; 353 7; 354 5; 355 5; 
 356 9; 357 4; 358 4; 360 8; 365 4; 
 371 4; 372 4; 374 6; 375 4; 380 4; 
 381 5; 387 5; 391 4; 392 8; 393 5; 
 408 11; 409 7; 410 5; 411 5; 412 4; 
 416 4; 420 19; 421 8; 422 8; 423 4; 
 428 4; 429 4; 442 6; 443 7; 446 8; 
 447 7; 450 6; 451 7; 452 4; 456 9; 
 457 8; 458 6; 459 7; 460 10; 461 11; 
 462 6; 465 7; 471 9; 472 11; 473 11; 
 474 7; 475 12; 476 11; 477 8; 478 8; 
 479 7; 480 4; 481 8; 482 7; 484 4; 
 486 5; 489 6; 493 7; 504 4; 508 4; 
 509 4; 510 5; 514 5; 515 5; 517 4; 
 518 5; 520 4; 523 6; 528 6; 535 4; 
 551 6; 558 4; 569 4; 588 4; 

Name: M000629_A185007-101-xxx_NA_573563,38_TRUE_MDN35_FAME_Psicose (1MEOX) (5TMS) BP
Synon: MST N: Psicose (1MEOX) (5TMS) BP
Synon: RI: 573563,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A185007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A185007-101-xxx_
Synon: MST SEL MASS: 307|217|277|364|335
Synon: METB: M000629_DL-_correct
Synon: METB N: (mixed anomer) L-1,3,4,5,6-Pentahydroxy-hexan-2-one
Synon: METB N: D-(+)-Melezitose hydrate, >=99%
Synon: METB N: D-Psicose
Synon: METB N: D-Psicose (mixed anomers)
Synon: METB N: Psicose
Synon: METB N: Psicose (mixed anomers)
Synon: METB CAS: 551-68-8
Synon: METB KEGG: C00691
Synon: METB MAPMAN: psicose
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2
Synon: METB InChIKey: BJHIKXHVCXFQLS-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, ketose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/da7f8065-9d55-4ea3-9007-a7d8f6c2ef7f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1271
Num Peaks: 166
 76 7; 85 8; 86 3; 87 11; 88 11; 
 89 114; 90 10; 91 5; 94 1; 97 1; 
 98 3; 99 6; 100 20; 101 28; 102 9; 
 103 1000; 104 95; 105 44; 106 2; 111 2; 
 112 2; 113 8; 114 20; 115 14; 116 10; 
 117 126; 118 15; 119 16; 120 2; 121 1; 
 124 1; 125 1; 126 5; 127 3; 128 6; 
 129 82; 130 18; 131 44; 132 7; 133 143; 
 134 17; 135 9; 136 1; 140 1; 141 2; 
 142 8; 143 15; 144 3; 145 9; 146 3; 
 150 3; 151 1; 152 1; 154 1; 155 1; 
 156 3; 157 17; 158 5; 159 5; 160 2; 
 161 3; 163 14; 164 2; 165 1; 168 2; 
 169 1; 170 1; 171 1; 172 33; 173 33; 
 174 8; 175 11; 176 2; 177 8; 178 2; 
 179 1; 180 2; 182 1; 184 1; 185 1; 
 186 3; 187 2; 188 6; 189 80; 190 16; 
 191 36; 192 6; 193 3; 198 1; 200 2; 
 201 15; 202 10; 203 7; 204 23; 205 37; 
 206 8; 207 8; 208 1; 214 4; 215 2; 
 216 9; 217 459; 218 93; 219 41; 220 6; 
 221 9; 222 2; 228 1; 229 1; 230 5; 
 231 12; 232 3; 233 1; 235 3; 240 1; 
 242 2; 243 1; 244 6; 245 2; 246 2; 
 247 2; 248 1; 254 1; 256 5; 257 1; 
 258 1; 260 4; 261 2; 262 4; 263 9; 
 264 2; 265 2; 268 1; 270 1; 274 1; 
 275 2; 276 3; 277 31; 278 10; 279 5; 
 280 1; 288 1; 291 6; 292 2; 302 1; 
 303 1; 304 1; 305 2; 306 3; 307 133; 
 308 39; 309 19; 310 3; 318 1; 319 2; 
 320 1; 330 2; 332 1; 333 2; 334 3; 
 335 7; 336 2; 337 1; 364 16; 365 5; 
 366 2; 

Name: M000256_A185008-101-xxx_NA_600563,88_TRUE_MDN35_FAME_Citric acid, 2-methyl- (4TMS) MP
Synon: MST N: Citric acid, 2-methyl- (4TMS) MP
Synon: RI: 600563,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A185008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A185008-101-xxx_
Synon: MST SEL MASS: 287|479|389|197|225
Synon: METB: M000256_(2R,3S)-_preferred
Synon: METB N: 2-Hydroxybutane-1,2,3-tricarboxylic acid
Synon: METB N: Citric acid, 2-methyl-
Synon: METB N: DL-2-Methylcitric acid
Synon: METB KEGG: C02225
Synon: METB MAPMAN: 2-Methylcitrate
Synon: METB InChI: InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7+/m0/s1
Synon: METB InChIKey: YNOXCRMFGMSKIJ-CLTAVNFZSA-N
Synon: METB CLASS: Acid (Tricarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/48e0bfdf-11b4-40f4-a56d-31ed846daa9d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H42O7Si4
MW: 494,875
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1272
Num Peaks: 372
 70 32; 71 26; 72 211; 76 65; 77 83; 
 78 10; 79 14; 80 11; 81 363; 82 28; 
 83 103; 84 20; 85 32; 86 42; 87 30; 
 88 16; 89 22; 90 4; 91 21; 92 6; 
 93 18; 94 5; 95 16; 96 11; 97 23; 
 98 9; 99 71; 100 15; 101 25; 102 16; 
 103 51; 104 11; 105 23; 106 3; 107 4; 
 108 3; 109 31; 110 7; 111 31; 112 8; 
 113 45; 114 10; 115 160; 116 39; 117 90; 
 118 16; 119 29; 120 5; 121 4; 122 1; 
 123 2; 124 3; 125 45; 126 9; 127 27; 
 128 9; 129 90; 130 40; 131 161; 132 27; 
 133 289; 134 41; 135 32; 136 5; 137 4; 
 138 2; 139 3; 140 3; 141 18; 142 10; 
 143 209; 144 28; 145 19; 146 9; 150 33; 
 151 17; 152 3; 153 49; 154 8; 155 61; 
 156 13; 157 40; 158 8; 159 11; 160 3; 
 161 12; 162 5; 163 29; 164 6; 165 4; 
 166 1; 167 1; 168 2; 169 14; 170 10; 
 171 44; 172 9; 173 17; 174 4; 175 8; 
 176 3; 177 9; 178 2; 179 2; 180 1; 
 181 2; 182 1; 183 27; 184 7; 185 12; 
 186 7; 187 7; 188 2; 189 28; 190 22; 
 191 26; 192 8; 193 8; 194 2; 195 1; 
 196 2; 197 226; 198 37; 199 48; 200 9; 
 201 9; 202 4; 203 18; 204 17; 205 17; 
 206 6; 207 30; 208 8; 209 5; 210 1; 
 211 1; 212 0; 213 2; 214 3; 215 23; 
 216 8; 217 73; 218 40; 219 17; 220 5; 
 221 135; 222 31; 223 18; 224 6; 225 167; 
 226 28; 227 33; 228 7; 229 31; 230 10; 
 231 108; 232 23; 233 12; 234 3; 235 2; 
 236 1; 237 1; 238 1; 239 1; 240 1; 
 241 1; 242 2; 243 38; 244 12; 245 31; 
 246 8; 247 6; 248 2; 249 2; 250 1; 
 251 1; 252 1; 253 1; 254 1; 255 12; 
 256 4; 257 14; 258 9; 259 52; 260 21; 
 261 8; 262 3; 263 2; 264 1; 265 1; 
 266 1; 267 0; 268 0; 269 0; 270 1; 
 271 108; 272 25; 273 24; 274 6; 275 3; 
 276 1; 277 1; 278 1; 279 1; 280 0; 
 281 1; 282 0; 284 0; 285 2; 286 8; 
 287 1000; 288 240; 289 106; 290 18; 291 7; 
 292 2; 293 2; 294 1; 295 1; 296 0; 
 297 0; 298 0; 299 20; 300 5; 301 10; 
 302 2; 303 2; 304 1; 305 53; 306 17; 
 307 11; 308 4; 309 2; 310 1; 311 1; 
 312 0; 313 0; 314 1; 315 11; 316 3; 
 317 26; 318 10; 319 25; 320 8; 321 5; 
 322 2; 323 1; 324 1; 325 1; 326 1; 
 327 1; 328 0; 329 1; 330 1; 331 1; 
 332 2; 333 44; 334 16; 335 8; 336 3; 
 337 2; 338 1; 339 1; 340 1; 341 1; 
 342 1; 343 1; 344 1; 345 11; 346 5; 
 347 10; 348 4; 349 16; 350 6; 351 3; 
 352 1; 353 1; 354 1; 355 0; 356 1; 
 357 0; 358 0; 359 1; 360 7; 361 239; 
 362 78; 363 42; 364 10; 365 3; 366 1; 
 367 0; 369 0; 370 0; 371 0; 372 0; 
 373 0; 375 0; 376 2; 377 80; 378 27; 
 379 13; 380 3; 381 1; 382 0; 385 0; 
 386 0; 387 1; 388 6; 389 124; 390 42; 
 391 22; 392 5; 393 1; 397 0; 398 0; 
 399 0; 400 0; 401 0; 402 0; 403 1; 
 404 0; 405 0; 407 1; 408 0; 409 0; 
 410 0; 413 0; 414 0; 415 0; 416 0; 
 417 0; 418 0; 419 0; 420 0; 421 0; 
 422 0; 423 0; 424 0; 426 0; 428 0; 
 430 0; 431 0; 432 0; 433 0; 434 1; 
 435 7; 436 3; 437 2; 438 1; 439 0; 
 440 0; 442 0; 444 0; 446 0; 450 0; 
 451 1; 452 1; 453 1; 454 0; 455 0; 
 456 0; 461 0; 464 0; 469 0; 473 0; 
 478 5; 479 52; 480 25; 481 13; 482 4; 
 483 1; 484 0; 

Name: M000322_A185010-101-xxx_NA_598177,19_TRUE_MDN35_FAME_Galactopyranoside, 1-O-methyl-, beta- (4TMS)
Synon: MST N: Galactopyranoside, 1-O-methyl-, beta- (4TMS)
Synon: RI: 598177,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A185010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A185010-101-xxx_
Synon: MST SEL MASS: 133|204|377|231|290
Synon: METB: M000322_NA_preferred
Synon: METB N: 1-O-Methyl-beta-D-galactoside
Synon: METB N: beta-D-Galactopyranose methyl glycoside
Synon: METB N: beta-D-Galactopyranoside, methyl (9CI)
Synon: METB N: Galactopyranoside, 1-O-methyl-, beta-D-
Synon: METB N: GalbetaOMe
Synon: METB N: methyl beta-D-galactopyranoside
Synon: METB N: methyl beta-D-galactoside
Synon: METB N: Methyl beta-galactoside
Synon: METB N: Methyl galactoside
Synon: METB N: Methyl-beta-D-galactopyranoside
Synon: METB N: Methyl-beta-D-galactoside
Synon: METB N: Methylgalactoside
Synon: METB CAS: 1824-94-8
Synon: METB KEGG: C03619
Synon: METB MAPMAN: 1-O-Methyl-beta-galactoside
Synon: METB InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1
Synon: METB InChIKey: HOVAGTYPODGVJG-VOQCIKJUSA-N
Synon: METB CLASS: Sugar (O-Methyl)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/44d6f9c8-2e3a-4df6-90e2-d68d9834d860.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H46O6Si4
MW: 482,907
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1273
Num Peaks: 157
 70 7; 71 39; 72 44; 76 13; 77 11; 
 79 3; 81 28; 82 3; 83 7; 85 20; 
 86 4; 87 20; 88 8; 89 223; 90 18; 
 91 12; 95 3; 97 7; 99 19; 101 75; 
 102 12; 103 183; 104 17; 105 17; 106 2; 
 109 7; 111 16; 113 17; 114 3; 115 23; 
 116 110; 117 114; 118 14; 119 28; 120 3; 
 121 2; 125 3; 127 10; 128 3; 129 272; 
 130 31; 131 123; 132 18; 133 614; 134 77; 
 135 39; 136 3; 139 3; 141 8; 142 8; 
 143 73; 144 11; 145 15; 146 27; 150 8; 
 151 6; 153 5; 155 19; 156 4; 157 33; 
 158 4; 159 38; 160 5; 161 10; 163 31; 
 164 5; 165 3; 169 39; 170 7; 171 11; 
 172 3; 173 8; 175 15; 176 2; 177 9; 
 181 2; 183 7; 185 12; 187 5; 189 107; 
 190 24; 191 87; 192 12; 193 6; 197 2; 
 199 3; 201 6; 203 22; 204 1000; 205 304; 
 206 157; 207 38; 208 8; 209 3; 211 1; 
 213 4; 215 9; 216 4; 217 399; 218 111; 
 219 51; 220 9; 221 18; 222 4; 223 2; 
 227 3; 229 7; 230 5; 231 38; 232 7; 
 233 20; 234 9; 235 4; 241 3; 242 2; 
 243 46; 244 10; 245 11; 246 2; 247 14; 
 248 3; 249 2; 255 6; 257 5; 259 7; 
 261 8; 263 3; 265 7; 271 8; 273 7; 
 287 9; 288 3; 289 2; 290 25; 291 18; 
 292 6; 293 3; 303 6; 305 32; 306 9; 
 307 5; 317 13; 318 4; 319 8; 320 3; 
 321 4; 331 4; 332 4; 333 5; 335 7; 
 345 8; 346 4; 347 4; 361 5; 377 12; 
 378 4; 379 3; 

Name: M000541_A185011-101-xxx_NA_754467,62_TRUE_MDN35_FAME_Caffeine
Synon: MST N: Caffeine
Synon: RI: 754467,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A185011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A185011-101-xxx_
Synon: MST SEL MASS: 194|109|82|165|137
Synon: METB: M000541_no_preferred
Synon: METB N: 1,3,7-trimethyl-2,6-dioxopurine
Synon: METB N: 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
Synon: METB N: 1,3,7-trimethylpurine-2,6-dione
Synon: METB N: 1,3,7-trimethylxanthine
Synon: METB N: 1,3,7-Trimethylxanthine
Synon: METB N: 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
Synon: METB N: 1-methyltheobromine
Synon: METB N: 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion
Synon: METB N: 7-methyltheophylline
Synon: METB N: anhydrous caffeine
Synon: METB N: cafeina
Synon: METB N: cafeine
Synon: METB N: caffeine
Synon: METB N: Caffeine
Synon: METB N: CAFFEINE
Synon: METB N: Coffein
Synon: METB N: guaranine
Synon: METB N: Koffein
Synon: METB N: mateina
Synon: METB N: methyltheobromine
Synon: METB N: teina
Synon: METB N: Thein
Synon: METB N: theine
Synon: METB N: Xanthine, 1,3,7-trimethyl-
Synon: METB CAS: 58-08-2
Synon: METB KEGG: C07481
Synon: METB InChI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
Synon: METB InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
Synon: METB CLASS: Purine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/07e4fb58-fd79-4175-8e3d-05bf96954522.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H10N4O2
MW: 194,191
CAS#: 58-08-2
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1274
Num Peaks: 75
 70 89; 71 4; 77 15; 78 13; 79 32; 
 80 45; 81 151; 82 649; 83 68; 84 32; 
 85 2; 86 2; 87 1; 91 4; 92 7; 
 93 20; 94 91; 95 27; 96 14; 97 33; 
 98 1; 100 2; 102 1; 103 2; 105 1; 
 106 3; 107 11; 108 70; 109 987; 110 129; 
 111 21; 112 1; 118 0; 120 5; 121 6; 
 122 22; 123 10; 124 12; 129 9; 130 0; 
 132 3; 133 3; 134 2; 135 9; 136 76; 
 137 110; 138 39; 139 4; 140 1; 141 0; 
 150 18; 151 5; 152 9; 160 0; 161 1; 
 163 3; 164 7; 165 78; 166 15; 167 1; 
 170 0; 174 14; 175 3; 176 1; 177 0; 
 179 2; 183 1; 186 1; 192 2; 193 190; 
 194 1000; 195 103; 196 10; 198 1; 199 1; 

Name: M000606_A185012-101-xxx_NA_622992,38_PRED_MDN35_FAME_Fructose, D- (5TMS)
Synon: MST N: Fructose, D- (5TMS)
Synon: RI: 622992,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A185012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A185012-101-xxx_
Synon: MST SEL MASS: 204|437|257|230|117
Synon: METB: M000606_D-_preferred
Synon: METB N: D-(&#8722;)-Fructose
Synon: METB N: D(-)Fructose
Synon: METB N: D-(-)Fructose
Synon: METB N: D-(-)-Fructose
Synon: METB N: D-fructopyranose
Synon: METB N: D-Levulose
Synon: METB N: Fructofuranose
Synon: METB N: Fructose
Synon: METB CAS: 57-48-7
Synon: METB KEGG: C00095
Synon: METB MAPMAN: fructose
Synon: METB InChI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1
Synon: METB InChIKey: LKDRXBCSQODPBY-VRPWFDPXSA-N
Synon: METB CLASS: Sugar (Hexose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0b5cc0c8-b09f-4fe3-822a-ed20ce2bc8da.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C21H52O6Si5
MW: 541,062
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1275
Num Peaks: 26
 103 146; 169 15; 189 137; 190 46; 191 96; 
 192 20; 204 1000; 205 341; 206 111; 207 46; 
 217 441; 218 86; 219 59; 231 53; 257 111; 
 258 24; 259 16; 292 64; 293 60; 294 22; 
 305 86; 307 59; 437 565; 438 206; 439 117; 
 440 29; 

Name: M000085_A185013-101-xxx_NA_607680,88_PRED_MDN35_FAME_Gulonic acid, 2-oxo- (1MEOX) (5TMS) BP
Synon: MST N: Gulonic acid, 2-oxo- (1MEOX) (5TMS) BP
Synon: RI: 607680,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A185013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A185013-101-xxx_
Synon: MST SEL MASS: 349|378|186|201|390
Synon: METB: M000085_D-_preferred
Synon: METB N: 2-dehydro-L-idonic acid
Synon: METB N: 2-Keto-L-gulonic acid
Synon: METB N: 2-Oxo-l-gulonic acid
Synon: METB N: 3-keto-L-Gulonic acid
Synon: METB N: Gulonic acid, 2-oxo-
Synon: METB N: L-sorbosonic acid
Synon: METB N: L-xylo-2-Hexulosonic acid
Synon: METB N: L-xylo-hex-2-ulosonic acid
Synon: METB N: L-Xylohexulosonic acid
Synon: METB KEGG: C03342
Synon: METB MAPMAN: 2-Oxogulonate
Synon: METB InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m0/s1
Synon: METB InChIKey: VBUYCZFBVCCYFD-NUNKFHFFSA-N
Synon: METB CLASS: Acid (Hexonic, oxo)
Synon: METB: M000085_L-_rare
Synon: METB N: 2-dehydro-L-idonic acid
Synon: METB N: 2-Keto-L-gulonic acid
Synon: METB N: 2-Oxo-l-gulonic acid
Synon: METB N: 3-keto-L-Gulonic acid
Synon: METB N: Gulonic acid, 2-oxo-
Synon: METB N: L-sorbosonic acid
Synon: METB N: L-xylo-2-Hexulosonic acid
Synon: METB N: L-xylo-hex-2-ulosonic acid
Synon: METB N: L-Xylohexulosonic acid
Synon: METB KEGG: C03342
Synon: METB MAPMAN: 2-Oxogulonate
Synon: METB InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1
Synon: METB InChIKey: VBUYCZFBVCCYFD-FLRLBIABSA-N
Synon: METB CLASS: Acid (Hexonic, oxo)
Synon: METB: M000085_DL-_correct
Synon: METB N: 2-dehydro-L-idonic acid
Synon: METB N: 2-Keto-L-gulonic acid
Synon: METB N: 2-Oxo-l-gulonic acid
Synon: METB N: 3-keto-L-Gulonic acid
Synon: METB N: Gulonic acid, 2-oxo-
Synon: METB N: L-sorbosonic acid
Synon: METB N: L-xylo-2-Hexulosonic acid
Synon: METB N: L-xylo-hex-2-ulosonic acid
Synon: METB N: L-Xylohexulosonic acid
Synon: METB KEGG: C03342
Synon: METB MAPMAN: 2-Oxogulonate
Synon: METB InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)
Synon: METB InChIKey: VBUYCZFBVCCYFD-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hexonic, oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cd6255a6-00ae-474a-b817-cce8f1a7f882.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H53NO7Si5
MW: 584,087
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1276
Num Peaks: 161
 85 23; 86 19; 87 21; 88 12; 89 276; 
 90 24; 91 14; 92 2; 94 3; 95 2; 
 96 6; 97 2; 98 10; 99 14; 100 11; 
 101 48; 102 22; 103 1000; 104 114; 105 61; 
 106 4; 110 1; 111 4; 112 2; 113 21; 
 114 24; 115 19; 116 16; 117 175; 118 20; 
 119 27; 120 3; 124 2; 126 13; 127 6; 
 128 8; 129 104; 130 21; 131 82; 132 15; 
 133 193; 134 29; 135 18; 136 1; 137 1; 
 138 1; 140 3; 141 2; 142 7; 143 21; 
 144 6; 145 8; 146 3; 150 11; 151 4; 
 152 1; 154 3; 155 2; 156 3; 157 19; 
 158 9; 159 7; 160 2; 161 3; 162 1; 
 163 18; 164 4; 165 2; 166 3; 167 2; 
 168 3; 169 1; 170 3; 171 2; 172 84; 
 173 22; 174 10; 175 11; 176 2; 177 10; 
 178 2; 182 2; 183 1; 185 4; 186 134; 
 187 31; 188 20; 189 73; 190 19; 191 46; 
 192 10; 193 5; 194 6; 195 2; 197 1; 
 198 4; 200 5; 201 110; 202 26; 203 16; 
 204 35; 205 39; 206 10; 207 10; 208 1; 
 210 2; 214 14; 215 5; 216 8; 217 220; 
 218 53; 219 30; 220 5; 221 11; 222 3; 
 223 3; 228 1; 229 2; 230 5; 231 6; 
 232 2; 233 2; 240 3; 242 7; 244 1; 
 245 1; 246 4; 247 1; 254 1; 255 1; 
 258 4; 260 1; 270 1; 274 1; 277 18; 
 278 8; 279 3; 284 1; 286 1; 288 7; 
 289 2; 290 3; 302 1; 303 1; 307 15; 
 308 5; 309 2; 314 4; 315 1; 316 1; 
 329 1; 333 1; 348 4; 350 21; 351 12; 
 352 3; 372 1; 378 5; 379 3; 380 1; 
 390 2; 

Name: M001007_A185014-101-xxx_NA_581245,5_TRUE_MDN35_FAME_Panthenol (4TMS)
Synon: MST N: Panthenol (4TMS)
Synon: RI: 581245,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A185014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A185014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001007_D-_correct
Synon: METB N: (+)-Panthenol
Synon: METB N: (2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
Synon: METB N: (R)-()-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide
Synon: METB N: (R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
Synon: METB N: 2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
Synon: METB N: Bepanthen
Synon: METB N: Bepanthene
Synon: METB N: Bepantol
Synon: METB N: Cozyme
Synon: METB N: D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide
Synon: METB N: D(+)-Panthenol
Synon: METB N: D(+)-Pantothenyl alcohol
Synon: METB N: Dexpanthenol
Synon: METB N: D-P-A Injection
Synon: METB N: D-Panthenol
Synon: METB N: d-Pantothenol
Synon: METB N: d-Pantothenyl alcohol
Synon: METB N: D-Pantothenyl alcohol
Synon: METB N: Ilopan
Synon: METB N: Motilyn
Synon: METB N: N-Pantoyl-propanolamine
Synon: METB N: Panadon
Synon: METB N: Panthenol
Synon: METB N: Panthoderm
Synon: METB N: Pantol
Synon: METB N: pantothenol
Synon: METB N: Pantothenyl alcohol
Synon: METB N: Provitamin B
Synon: METB N: Synapan
Synon: METB N: Thenalton
Synon: METB N: Zentinic
Synon: METB CAS: 81-13-0
Synon: METB KEGG: C05944
Synon: METB InChI: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1
Synon: METB InChIKey: SNPLKNRPJHDVJA-ZETCQYMHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a79f60bb-8db5-4a89-aa0f-07d4cf549482.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C21H51NO4Si4
MW: 493,976
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1277
Num Peaks: 168
 70 44; 72 121; 76 43; 77 42; 79 7; 
 81 6; 82 15; 83 112; 84 128; 85 44; 
 86 44; 87 42; 88 31; 89 35; 91 13; 
 93 4; 94 8; 95 10; 96 21; 97 8; 
 98 9; 99 34; 100 166; 101 93; 102 61; 
 103 844; 104 80; 105 40; 108 7; 111 4; 
 112 8; 113 17; 114 27; 115 122; 116 50; 
 117 290; 118 34; 119 27; 124 11; 126 20; 
 127 10; 128 30; 129 202; 130 1000; 131 309; 
 132 66; 133 148; 134 21; 135 14; 137 1; 
 140 8; 141 7; 142 37; 143 92; 144 56; 
 145 61; 146 14; 150 7; 152 6; 154 12; 
 155 7; 156 44; 157 188; 158 106; 159 39; 
 160 11; 161 8; 163 27; 164 4; 165 3; 
 168 8; 169 6; 170 16; 171 7; 172 13; 
 173 4; 174 19; 175 7; 176 4; 177 11; 
 182 4; 183 2; 184 108; 185 17; 186 11; 
 187 39; 188 35; 189 15; 190 13; 191 63; 
 192 13; 193 5; 196 3; 197 3; 198 6; 
 202 5; 203 57; 204 16; 205 11; 206 2; 
 210 4; 212 9; 213 1; 216 13; 217 12; 
 218 31; 219 8; 220 3; 221 10; 226 4; 
 228 7; 229 2; 230 15; 231 23; 232 17; 
 233 181; 234 36; 235 16; 242 4; 244 8; 
 245 4; 246 401; 247 113; 248 41; 249 8; 
 258 8; 259 7; 260 5; 261 8; 265 2; 
 272 4; 273 1; 274 34; 275 8; 276 4; 
 277 16; 278 4; 279 2; 286 7; 287 5; 
 288 3; 300 32; 301 10; 302 4; 304 3; 
 305 2; 314 1; 332 2; 333 1; 335 0; 
 347 1; 348 10; 349 345; 350 115; 351 51; 
 352 13; 353 2; 377 2; 378 1; 389 4; 
 390 36; 391 13; 392 6; 393 2; 478 17; 
 479 9; 494 1; 516 0; 

Name: M001008_A185015-101-xxx_NA_611015,25_TRUE_MDN35_FAME_Threitol, dithio- (4TMS)
Synon: MST N: Threitol, dithio- (4TMS)
Synon: RI: 611015,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A185015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A185015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001008_NA_correct
Synon: METB N: (2R,3R)-1,4-dimercaptobutane-2,3-diol
Synon: METB N: (2R,3R)-1,4-disulfanylbutane-2,3-diol
Synon: METB N: 2,3-DIHYDROXY-1,4-DITHIOBUTANE
Synon: METB N: L-1,4-dithiothreitol
Synon: METB N: L-dithiothreitol
Synon: METB N: L-DTT
Synon: METB N: L-threo-1,4-dimercapto-2,3-butanediol
Synon: METB N: Threitol, dithio-
Synon: METB KEGG: C00265
Synon: METB InChI: InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1
Synon: METB InChIKey: VHJLVAABSRFDPM-IMJSIDKUSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/817a85e8-5bcb-4b2d-b25b-1628cc4ce19b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H42O2S2Si4
MW: 442,978
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1278
Num Peaks: 205
 70 27; 71 42; 72 96; 76 67; 77 77; 
 78 7; 79 4; 83 7; 84 22; 85 741; 
 86 44; 87 56; 88 5; 89 21; 90 49; 
 91 80; 92 12; 93 14; 94 3; 95 3; 
 97 6; 99 25; 100 4; 101 294; 102 33; 
 103 156; 104 39; 105 90; 106 16; 107 14; 
 109 2; 111 9; 112 1; 113 13; 114 3; 
 115 56; 116 41; 117 162; 118 18; 119 170; 
 120 18; 121 15; 122 11; 123 2; 124 2; 
 125 3; 126 1; 127 16; 128 2; 129 273; 
 130 31; 131 104; 132 28; 133 501; 134 57; 
 135 57; 136 7; 137 3; 141 18; 142 8; 
 143 32; 144 6; 145 39; 146 8; 150 24; 
 151 17; 152 2; 153 2; 154 1; 155 1; 
 156 1; 157 9; 158 5; 159 47; 160 11; 
 161 103; 162 14; 163 76; 164 14; 165 26; 
 166 5; 167 3; 172 1; 173 86; 174 27; 
 175 43; 176 7; 177 14; 178 6; 179 5; 
 180 3; 181 1; 186 0; 187 1; 188 1; 
 189 7; 190 2; 191 23; 192 4; 193 4; 
 199 0; 200 0; 201 1; 202 1; 203 24; 
 204 9; 205 18; 206 4; 207 65; 208 12; 
 209 8; 210 14; 211 3; 212 2; 213 0; 
 214 0; 215 2; 216 1; 217 351; 218 71; 
 219 32; 220 19; 221 1000; 222 198; 223 126; 
 224 19; 225 6; 226 0; 227 0; 230 8; 
 231 7; 232 3; 233 522; 234 107; 235 66; 
 236 10; 237 5; 238 2; 239 1; 240 1; 
 243 0; 246 9; 247 90; 248 21; 249 24; 
 250 4; 251 3; 252 1; 253 1; 263 1; 
 264 2; 265 2; 266 1; 267 1; 268 0; 
 278 0; 279 0; 281 1; 293 8; 294 2; 
 295 1; 296 1; 309 0; 321 1; 322 0; 
 323 6; 325 1; 326 1; 330 0; 335 2; 
 336 154; 337 50; 338 30; 339 7; 340 2; 
 343 0; 375 0; 389 0; 390 1; 391 0; 
 397 0; 409 0; 423 0; 427 1; 428 0; 
 440 0; 442 2; 443 1; 444 1; 445 0; 
 455 0; 469 0; 487 0; 496 0; 510 1; 
 515 0; 518 0; 529 0; 533 0; 537 0; 
 549 0; 558 0; 576 0; 592 0; 597 0; 

Name: M001009_A185016-101-xxx_NA_750062,06_TRUE_MDN35_FAME_Homoserine lactone, N-2-oxocaproyl- (1MEOX) BP
Synon: MST N: Homoserine lactone, N-2-oxocaproyl- (1MEOX) BP
Synon: RI: 750062,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A185016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A185016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001009_NA_correct
Synon: METB N: Homoserine lactone, N-2-oxocaproyl-
Synon: METB InChI: InChI=1S/C10H15NO4/c1-2-3-4-8(12)9(13)11-7-5-6-15-10(7)14/h7H,2-6H2,1H3,(H,11,13)/t7-/m0/s1
Synon: METB InChIKey: HXDSMMVKIYAMIA-ZETCQYMHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6fe4a865-c4a5-45e9-b5d7-7467c43f73b1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H18N2O4
MW: 242,272
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1279
Num Peaks: 123
 70 105; 71 25; 72 109; 78 18; 79 21; 
 80 67; 81 39; 82 322; 83 230; 84 318; 
 85 152; 86 127; 87 216; 89 26; 91 3; 
 92 2; 93 29; 94 163; 95 18; 96 25; 
 97 26; 98 70; 99 32; 100 248; 102 53; 
 103 5; 106 3; 107 4; 108 16; 109 32; 
 110 1000; 111 156; 112 46; 113 78; 114 68; 
 116 5; 117 4; 118 1; 120 3; 122 3; 
 123 11; 124 12; 125 50; 126 504; 127 39; 
 128 28; 132 5; 136 2; 137 8; 139 17; 
 140 10; 141 87; 142 50; 145 1; 150 3; 
 151 5; 152 9; 153 40; 154 12; 155 9; 
 163 4; 164 2; 165 11; 166 5; 167 4; 
 169 5; 170 2; 176 1; 178 1; 180 1; 
 181 3; 182 1; 183 34; 184 6; 185 1; 
 193 0; 194 1; 196 2; 197 2; 198 2; 
 208 2; 210 3; 211 327; 212 43; 213 7; 
 214 2; 216 1; 227 4; 228 2; 229 1; 
 234 1; 238 2; 242 8; 245 1; 256 1; 
 257 0; 258 2; 270 1; 271 4; 277 1; 
 293 1; 313 1; 327 1; 329 2; 351 1; 
 358 1; 359 3; 395 2; 422 1; 445 1; 
 447 1; 455 0; 459 2; 477 1; 492 1; 
 499 2; 502 1; 519 2; 543 1; 557 2; 
 558 2; 567 3; 569 3; 

Name: M001010_A185017-101-xxx_NA_670200,06_TRUE_MDN35_FAME_Histamine, N-omega-acetyl- (2TMS)
Synon: MST N: Histamine, N-omega-acetyl- (2TMS)
Synon: RI: 670200,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A185017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A185017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001010_DL-_correct
Synon: METB N: Histamine, N-omega-acetyl-
Synon: METB N: N-Omega-Acetylhistamine
Synon: METB CAS: 673-49-4
Synon: METB KEGG: C05135
Synon: METB InChI: InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)
Synon: METB InChIKey: XJWPISBUKWZALE-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/19603121-b41f-4432-bfa3-9a8335ef4cd1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H27N3OSi2
MW: 297,544
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1280
Num Peaks: 169
 70 107; 71 41; 72 120; 76 32; 77 76; 
 78 15; 79 43; 80 28; 81 90; 82 85; 
 83 75; 84 189; 85 48; 86 67; 88 5; 
 89 3; 90 1; 91 2; 92 6; 93 46; 
 94 103; 95 120; 96 27; 97 24; 98 54; 
 99 16; 100 39; 101 10; 102 802; 103 68; 
 104 19; 105 4; 106 4; 107 9; 108 7; 
 109 11; 110 26; 111 34; 112 22; 113 10; 
 114 7; 115 5; 116 26; 117 6; 118 2; 
 119 1; 120 1; 121 6; 122 2; 123 6; 
 124 18; 125 13; 126 12; 127 6; 128 5; 
 129 18; 130 6; 131 6; 132 8; 133 10; 
 134 7; 135 69; 136 14; 137 7; 138 16; 
 139 12; 140 6; 141 3; 142 4; 144 205; 
 145 28; 146 8; 150 3; 151 139; 152 24; 
 153 108; 154 244; 155 51; 156 12; 157 2; 
 158 1; 159 1; 160 1; 161 1; 162 1; 
 163 1; 164 1; 165 46; 166 1000; 167 267; 
 168 70; 169 18; 170 4; 172 0; 173 0; 
 179 1; 180 1; 181 8; 182 25; 183 5; 
 184 2; 191 0; 192 1; 193 1; 194 4; 
 195 1; 196 1; 197 1; 198 0; 204 10; 
 205 1; 206 24; 207 14; 208 7; 209 1; 
 210 15; 211 6; 212 2; 221 0; 223 1; 
 224 1; 225 44; 226 22; 227 3; 233 0; 
 238 3; 240 1; 241 2; 254 1; 258 0; 
 266 0; 267 0; 268 0; 273 0; 274 0; 
 280 0; 282 18; 283 3; 284 1; 285 0; 
 304 0; 316 0; 317 0; 328 0; 330 0; 
 345 0; 382 0; 387 0; 389 0; 409 0; 
 423 0; 428 0; 446 0; 450 0; 465 0; 
 466 0; 483 0; 497 0; 516 0; 523 0; 
 527 0; 528 0; 536 0; 552 0; 565 0; 
 579 0; 585 0; 590 0; 595 0; 

Name: M001135_A185018-101-xxx_NA_652719,12_TRUE_MDN35_FAME_Tyrosine, meta- (2TMS)
Synon: MST N: Tyrosine, meta- (2TMS)
Synon: RI: 652719,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A185018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A185018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001135_NA_correct
Synon: METB N: Tyrosine, meta-
Synon: METB InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
Synon: METB InChIKey: JZKXXXDKRQWDET-QMMMGPOBSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ef449e1a-52d5-45b7-836b-a03b5c4642a8.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H27NO3Si2
MW: 325,551
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1281
Num Peaks: 191
 70 13; 71 14; 72 26; 76 85; 77 108; 
 78 29; 79 43; 80 14; 81 9; 82 12; 
 83 14; 84 8; 85 16; 86 44; 87 38; 
 88 16; 89 84; 90 109; 91 286; 92 30; 
 93 13; 94 4; 95 19; 96 6; 97 12; 
 98 2; 99 5; 100 24; 101 8; 102 28; 
 103 61; 104 20; 105 104; 106 20; 107 16; 
 108 14; 109 10; 110 4; 111 3; 112 1; 
 113 2; 114 1; 115 27; 116 14; 117 57; 
 118 86; 119 130; 120 15; 121 19; 122 4; 
 123 6; 124 2; 125 1; 128 4; 129 3; 
 130 474; 131 74; 132 32; 133 30; 134 18; 
 135 73; 136 12; 137 8; 138 2; 139 2; 
 140 1; 141 2; 142 1; 143 2; 144 4; 
 145 12; 146 897; 150 21; 151 32; 152 5; 
 153 2; 155 1; 156 0; 157 1; 158 2; 
 159 4; 160 16; 161 27; 162 12; 163 23; 
 164 35; 165 122; 166 23; 167 8; 170 1; 
 171 1; 172 2; 173 2; 174 6; 175 25; 
 176 27; 177 18; 178 12; 179 35; 180 89; 
 181 29; 182 9; 183 2; 185 3; 186 3; 
 187 1; 188 2; 189 4; 190 19; 191 9; 
 192 43; 193 15; 194 5; 195 4; 196 1; 
 199 0; 201 2; 202 6; 203 6; 204 4; 
 205 4; 206 15; 207 17; 208 1000; 209 178; 
 210 49; 211 5; 212 1; 216 0; 218 84; 
 219 28; 220 67; 221 16; 222 4; 223 4; 
 224 1; 225 1; 226 0; 233 1; 234 1; 
 235 1; 236 1; 237 2; 238 1; 239 2; 
 240 1; 241 0; 249 1; 250 1; 251 0; 
 252 0; 253 0; 264 2; 265 3; 266 1; 
 267 1; 268 0; 276 1; 279 0; 280 1; 
 281 1; 282 7; 283 2; 284 1; 292 9; 
 293 7; 294 3; 295 1; 296 0; 298 0; 
 299 0; 307 0; 308 1; 310 6; 311 2; 
 312 1; 323 0; 325 6; 326 1; 336 0; 
 362 0; 380 0; 398 0; 443 0; 445 0; 
 484 0; 508 0; 553 0; 581 0; 583 0; 
 589 0; 

Name: M001009_A185019-101-xxx_NA_680815,94_TRUE_MDN35_FAME_Homoserine lactone, N-2-oxocaproyl- (1MEOX) (1TMS) MP
Synon: MST N: Homoserine lactone, N-2-oxocaproyl- (1MEOX) (1TMS) MP
Synon: RI: 680815,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A185019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A185019-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001009_NA_correct
Synon: METB N: Homoserine lactone, N-2-oxocaproyl-
Synon: METB InChI: InChI=1S/C10H15NO4/c1-2-3-4-8(12)9(13)11-7-5-6-15-10(7)14/h7H,2-6H2,1H3,(H,11,13)/t7-/m0/s1
Synon: METB InChIKey: HXDSMMVKIYAMIA-ZETCQYMHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8b8a908a-8005-4a5c-9694-bd7547286759.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H25N2O4Si
MW: 313,445
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1282
Num Peaks: 229
 70 246; 71 117; 72 373; 76 99; 77 127; 
 78 34; 79 59; 80 165; 81 133; 82 285; 
 83 372; 84 304; 85 337; 86 254; 87 101; 
 88 33; 89 1000; 90 103; 91 76; 92 28; 
 93 65; 94 162; 95 69; 96 297; 97 105; 
 98 201; 99 118; 100 407; 101 85; 102 64; 
 103 907; 104 100; 105 68; 106 30; 107 55; 
 108 75; 109 68; 110 329; 111 97; 112 752; 
 113 138; 114 113; 115 82; 116 141; 117 36; 
 118 16; 119 100; 120 52; 121 26; 122 64; 
 123 116; 124 102; 125 163; 126 203; 127 64; 
 128 90; 129 85; 130 197; 131 41; 132 36; 
 133 19; 134 15; 135 32; 136 20; 137 46; 
 138 47; 139 25; 140 123; 141 61; 142 218; 
 143 44; 144 63; 145 14; 146 102; 150 39; 
 151 97; 152 120; 153 60; 154 88; 155 39; 
 156 281; 157 65; 158 73; 159 14; 160 9; 
 161 2; 162 5; 163 19; 164 10; 165 107; 
 166 43; 167 98; 168 107; 169 47; 170 45; 
 171 31; 172 160; 173 189; 174 34; 175 13; 
 176 7; 177 42; 178 12; 179 16; 180 9; 
 181 34; 182 62; 183 76; 184 45; 185 14; 
 186 10; 187 2; 188 3; 189 1; 190 2; 
 191 5; 192 3; 193 121; 194 93; 195 51; 
 196 32; 197 134; 198 57; 199 217; 200 218; 
 201 38; 202 11; 203 2; 204 0; 205 0; 
 206 1; 207 3; 208 5; 209 49; 210 44; 
 211 81; 212 22; 213 34; 214 30; 215 15; 
 216 23; 217 4; 218 1; 219 0; 220 0; 
 221 9; 222 11; 223 20; 224 34; 225 327; 
 226 67; 227 26; 228 10; 229 4; 230 2; 
 231 1; 232 0; 236 0; 237 60; 238 24; 
 239 33; 240 12; 241 98; 242 21; 243 7; 
 244 2; 245 1; 251 0; 252 1; 253 3; 
 254 3; 255 31; 256 11; 257 5; 258 2; 
 259 1; 260 1; 261 0; 263 0; 265 0; 
 266 26; 267 41; 268 22; 269 7; 270 2; 
 271 10; 272 2; 273 1; 274 1; 281 0; 
 282 3; 283 440; 284 113; 285 34; 286 8; 
 287 2; 288 1; 289 1; 298 0; 299 11; 
 300 3; 301 1; 302 1; 303 1; 304 1; 
 305 0; 307 0; 313 0; 314 44; 315 11; 
 316 3; 317 1; 318 0; 319 0; 335 0; 
 338 0; 353 0; 373 0; 374 0; 391 0; 
 404 0; 452 0; 455 0; 469 0; 490 0; 
 524 0; 544 0; 581 0; 597 0; 

Name: M001207_A185023-101-xxx_NA_633187,88_PRED_MDN35_FAME_Artemisinic acid (1TMS)
Synon: MST N: Artemisinic acid (1TMS)
Synon: RI: 633187,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A185023-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A185023-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001207__preferred
Synon: METB N: 1-Naphthaleneacetic acid, 1,2,3,4,4a,5,6,8a-octahydro-4,7-dimethyl-.alpha.-methylene-, (1R,4R,4aS,8aR)-
Synon: METB N: Arteannuic acid
Synon: METB N: Artemisic acid
Synon: METB N: artemisinic acid
Synon: METB N: Artemisinic acid
Synon: METB N: Qinghao acid
Synon: METB InChI: InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12+,13+,14+/m1/s1
Synon: METB InChIKey: PLQMEXSCSAIXGB-SAXRGWBVSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/69c6af5b-df6d-419c-85f1-c6b4be07f68e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H30O2Si
MW: 306,516
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1283
Num Peaks: 366
 70 36; 71 30; 72 62; 76 88; 77 634; 
 78 132; 79 853; 80 123; 81 641; 82 104; 
 83 76; 84 41; 85 89; 86 27; 87 16; 
 88 5; 89 39; 90 14; 91 860; 92 226; 
 93 713; 94 269; 95 282; 96 115; 97 56; 
 98 22; 99 29; 100 5; 101 13; 102 19; 
 103 176; 104 72; 105 650; 106 157; 107 290; 
 108 105; 109 93; 110 49; 111 68; 112 20; 
 113 14; 114 5; 115 160; 116 89; 117 311; 
 118 175; 119 1000; 120 187; 121 611; 122 93; 
 123 82; 124 55; 125 18; 126 10; 127 34; 
 128 95; 129 242; 130 182; 131 433; 132 224; 
 133 218; 134 65; 135 51; 136 82; 137 21; 
 138 34; 139 12; 140 4; 141 40; 142 58; 
 143 456; 144 87; 145 349; 146 333; 150 9; 
 151 10; 152 8; 153 14; 154 8; 155 127; 
 156 82; 157 96; 158 77; 159 342; 160 295; 
 161 144; 162 440; 163 63; 164 7; 165 8; 
 166 5; 167 17; 168 11; 169 38; 170 20; 
 171 34; 172 19; 173 347; 174 303; 175 55; 
 176 9; 177 7; 178 3; 179 21; 180 9; 
 181 17; 182 11; 183 57; 184 21; 185 21; 
 186 11; 187 157; 188 605; 189 212; 190 29; 
 191 9; 192 8; 193 22; 194 9; 195 15; 
 196 17; 197 26; 198 21; 199 60; 200 13; 
 201 198; 202 36; 203 10; 204 7; 205 11; 
 206 11; 207 10; 208 6; 209 10; 210 8; 
 211 5; 212 3; 213 6; 214 7; 215 33; 
 216 771; 217 145; 218 18; 219 11; 220 7; 
 221 9; 222 5; 223 5; 224 2; 225 1; 
 226 0; 227 0; 228 0; 229 2; 230 1; 
 231 5; 232 2; 233 25; 234 6; 235 14; 
 236 6; 237 20; 238 5; 239 1; 240 0; 
 241 0; 242 0; 243 1; 244 1; 245 4; 
 246 5; 247 27; 248 63; 249 32; 250 22; 
 251 8; 252 2; 253 1; 254 1; 255 1; 
 256 1; 257 1; 258 1; 259 1; 260 1; 
 261 10; 262 9; 263 19; 264 23; 265 7; 
 266 3; 267 1; 268 1; 269 1; 270 1; 
 271 1; 272 1; 273 3; 274 2; 275 14; 
 276 5; 277 10; 278 60; 279 19; 280 6; 
 281 1; 282 1; 283 0; 284 0; 285 0; 
 286 0; 287 0; 288 1; 289 9; 290 40; 
 291 188; 292 46; 293 12; 294 2; 295 0; 
 296 1; 297 1; 298 0; 299 1; 300 0; 
 301 0; 302 0; 304 0; 305 3; 306 153; 
 307 39; 308 11; 309 2; 310 1; 311 0; 
 312 0; 313 0; 314 0; 315 0; 323 0; 
 324 0; 325 0; 326 0; 327 0; 328 0; 
 329 0; 337 0; 338 0; 339 0; 340 0; 
 341 0; 342 0; 343 0; 344 0; 345 0; 
 354 0; 355 0; 356 0; 357 0; 358 0; 
 359 0; 360 0; 362 0; 368 0; 369 0; 
 370 0; 371 0; 372 0; 373 0; 374 0; 
 381 0; 385 0; 386 0; 387 0; 388 0; 
 389 0; 390 0; 391 0; 392 0; 393 0; 
 394 0; 403 0; 404 0; 405 0; 408 0; 
 409 0; 411 0; 418 0; 419 0; 422 0; 
 424 0; 425 0; 426 0; 428 0; 429 0; 
 434 0; 436 0; 437 0; 439 0; 441 0; 
 445 0; 453 0; 456 0; 457 0; 458 0; 
 460 0; 468 0; 472 0; 473 0; 474 0; 
 475 0; 476 0; 479 0; 480 0; 482 0; 
 488 0; 492 0; 493 0; 494 0; 497 0; 
 498 0; 499 0; 502 0; 503 0; 505 0; 
 510 0; 511 0; 516 0; 517 0; 523 0; 
 530 0; 531 0; 532 0; 539 0; 540 0; 
 541 0; 543 0; 546 0; 551 0; 553 0; 
 555 0; 556 0; 557 0; 566 0; 567 0; 
 569 0; 570 0; 571 0; 572 0; 573 0; 
 576 0; 577 0; 578 0; 580 0; 581 0; 
 582 0; 586 0; 587 0; 588 0; 591 0; 
 593 0; 594 0; 597 0; 598 0; 599 0; 
 600 0; 

Name: M000000_A185024-101-xxx_NA_630457,06_PRED_MDN35_FAME_N-(3-Oxohexanoyl)-homoserine-lactone_2_1MeOX_1TMS
Synon: MST N: N-(3-Oxohexanoyl)-homoserine-lactone_2_1MeOX_1TMS
Synon: RI: 630457,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A185024-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A185024-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fd152e23-9ec4-4682-80d5-724d29b34e09.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1284
Num Peaks: 179
 70 140; 71 61; 72 197; 76 32; 77 25; 
 78 11; 79 17; 80 94; 81 83; 82 349; 
 83 252; 84 310; 85 202; 86 150; 87 248; 
 89 371; 90 37; 91 28; 92 11; 93 28; 
 94 175; 95 41; 96 159; 97 62; 98 157; 
 99 61; 100 399; 101 73; 102 78; 103 445; 
 104 50; 105 33; 106 15; 107 29; 108 51; 
 110 1000; 111 189; 112 389; 113 146; 114 96; 
 115 62; 116 78; 117 18; 118 7; 119 52; 
 120 26; 121 13; 122 34; 123 72; 124 62; 
 125 119; 126 597; 127 64; 128 78; 129 47; 
 130 96; 131 22; 132 18; 133 12; 134 7; 
 135 19; 136 12; 137 32; 138 27; 139 26; 
 140 91; 141 146; 142 172; 143 66; 144 41; 
 145 7; 146 72; 150 21; 151 57; 152 67; 
 153 87; 154 64; 155 28; 156 203; 157 39; 
 158 47; 159 9; 160 6; 161 1; 162 4; 
 163 12; 164 6; 165 72; 166 27; 167 60; 
 168 65; 169 37; 170 32; 171 18; 172 101; 
 173 108; 174 20; 175 8; 176 1; 177 27; 
 178 7; 179 12; 180 6; 181 25; 182 40; 
 183 113; 184 37; 185 11; 186 7; 187 2; 
 188 2; 190 1; 191 4; 192 1; 193 73; 
 194 46; 195 40; 196 24; 197 94; 198 33; 
 199 137; 200 147; 201 21; 202 7; 203 1; 
 206 1; 207 4; 208 2; 209 33; 210 28; 
 211 540; 212 77; 213 34; 214 26; 215 12; 
 216 15; 217 2; 218 1; 221 7; 222 7; 
 223 15; 224 22; 225 285; 226 48; 227 27; 
 228 8; 229 4; 230 1; 237 52; 238 19; 
 239 29; 240 8; 241 100; 242 28; 243 7; 
 244 2; 253 2; 254 1; 255 28; 256 6; 
 257 4; 258 1; 266 20; 267 32; 268 17; 
 269 5; 271 9; 272 1; 283 459; 284 97; 
 285 28; 286 6; 287 1; 299 13; 300 2; 
 301 1; 314 42; 315 9; 316 2; 

Name: M000085_A186001-101-xxx_NA_610220,12_PRED_MDN35_FAME_Gulonic acid, 2-oxo- (1MEOX) (5TMS) MP
Synon: MST N: Gulonic acid, 2-oxo- (1MEOX) (5TMS) MP
Synon: RI: 610220,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A186001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186001-101-xxx_
Synon: MST SEL MASS: 349|378|186|201|390
Synon: METB: M000085_D-_preferred
Synon: METB N: 2-dehydro-L-idonic acid
Synon: METB N: 2-Keto-L-gulonic acid
Synon: METB N: 2-Oxo-l-gulonic acid
Synon: METB N: 3-keto-L-Gulonic acid
Synon: METB N: Gulonic acid, 2-oxo-
Synon: METB N: L-sorbosonic acid
Synon: METB N: L-xylo-2-Hexulosonic acid
Synon: METB N: L-xylo-hex-2-ulosonic acid
Synon: METB N: L-Xylohexulosonic acid
Synon: METB KEGG: C03342
Synon: METB MAPMAN: 2-Oxogulonate
Synon: METB InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m0/s1
Synon: METB InChIKey: VBUYCZFBVCCYFD-NUNKFHFFSA-N
Synon: METB CLASS: Acid (Hexonic, oxo)
Synon: METB: M000085_L-_rare
Synon: METB N: 2-dehydro-L-idonic acid
Synon: METB N: 2-Keto-L-gulonic acid
Synon: METB N: 2-Oxo-l-gulonic acid
Synon: METB N: 3-keto-L-Gulonic acid
Synon: METB N: Gulonic acid, 2-oxo-
Synon: METB N: L-sorbosonic acid
Synon: METB N: L-xylo-2-Hexulosonic acid
Synon: METB N: L-xylo-hex-2-ulosonic acid
Synon: METB N: L-Xylohexulosonic acid
Synon: METB KEGG: C03342
Synon: METB MAPMAN: 2-Oxogulonate
Synon: METB InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1
Synon: METB InChIKey: VBUYCZFBVCCYFD-FLRLBIABSA-N
Synon: METB CLASS: Acid (Hexonic, oxo)
Synon: METB: M000085_DL-_correct
Synon: METB N: 2-dehydro-L-idonic acid
Synon: METB N: 2-Keto-L-gulonic acid
Synon: METB N: 2-Oxo-l-gulonic acid
Synon: METB N: 3-keto-L-Gulonic acid
Synon: METB N: Gulonic acid, 2-oxo-
Synon: METB N: L-sorbosonic acid
Synon: METB N: L-xylo-2-Hexulosonic acid
Synon: METB N: L-xylo-hex-2-ulosonic acid
Synon: METB N: L-Xylohexulosonic acid
Synon: METB KEGG: C03342
Synon: METB MAPMAN: 2-Oxogulonate
Synon: METB InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)
Synon: METB InChIKey: VBUYCZFBVCCYFD-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hexonic, oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/28166b60-5d79-407a-b36d-db234dd1ecc1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H53NO7Si5
MW: 584,087
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1291
Num Peaks: 222
 70 13; 71 12; 72 56; 76 17; 82 3; 
 83 5; 85 21; 86 15; 87 19; 88 10; 
 89 240; 90 21; 91 11; 92 3; 93 2; 
 94 4; 95 2; 96 5; 97 4; 98 11; 
 99 12; 100 11; 101 54; 102 23; 103 1000; 
 104 103; 105 54; 106 4; 107 2; 109 2; 
 110 2; 111 4; 112 3; 113 22; 114 27; 
 115 19; 116 19; 117 196; 118 22; 119 27; 
 120 4; 122 3; 124 3; 125 2; 126 15; 
 127 7; 128 11; 129 118; 130 22; 131 92; 
 132 16; 133 233; 134 32; 135 21; 136 3; 
 137 2; 140 6; 141 4; 142 10; 143 27; 
 144 6; 145 11; 146 5; 150 10; 151 6; 
 152 3; 154 5; 155 2; 156 6; 157 28; 
 158 15; 159 11; 160 3; 161 6; 163 30; 
 164 4; 165 4; 166 6; 167 3; 168 5; 
 170 5; 171 4; 172 132; 173 33; 174 14; 
 175 19; 176 5; 177 18; 178 4; 179 3; 
 181 2; 182 4; 184 25; 185 5; 186 208; 
 187 51; 188 29; 189 120; 190 31; 191 74; 
 192 16; 193 9; 194 10; 195 3; 196 3; 
 198 7; 199 2; 200 12; 201 223; 202 48; 
 203 30; 204 76; 205 77; 206 19; 207 20; 
 208 5; 210 5; 212 3; 214 30; 215 11; 
 216 18; 217 477; 218 106; 219 55; 220 9; 
 221 31; 222 6; 223 4; 228 4; 229 8; 
 230 14; 231 13; 232 5; 233 4; 235 14; 
 236 3; 237 3; 240 6; 241 4; 242 13; 
 243 4; 244 3; 245 5; 246 9; 247 5; 
 253 2; 254 4; 255 3; 256 8; 257 3; 
 258 10; 259 4; 260 3; 261 4; 262 5; 
 263 5; 265 3; 268 3; 270 4; 272 3; 
 274 3; 275 3; 276 41; 277 56; 278 20; 
 279 9; 280 3; 282 3; 284 5; 285 3; 
 286 5; 288 23; 289 8; 290 8; 291 11; 
 292 4; 293 3; 294 2; 295 11; 296 4; 
 302 5; 303 5; 304 3; 305 6; 306 5; 
 307 59; 308 19; 309 9; 314 12; 315 3; 
 316 3; 317 2; 318 3; 319 7; 320 3; 
 328 3; 330 3; 332 4; 333 3; 346 5; 
 347 4; 348 12; 349 251; 350 97; 351 45; 
 352 12; 353 3; 358 4; 364 3; 373 3; 
 374 3; 378 35; 379 13; 380 6; 390 11; 
 391 6; 392 3; 404 6; 405 3; 436 4; 
 478 3; 480 3; 

Name: M000014_A186002-101-xxx_NA_631402,94_PRED_MDN35_FAME_Lysine (3TMS)
Synon: MST N: Lysine (3TMS)
Synon: RI: 631402,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A186002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186002-101-xxx_
Synon: MST SEL MASS: 174|200|156|362|258
Synon: METB: M000014_L-_preferred
Synon: METB N: (2S)-2,6-diaminohexanoic acid
Synon: METB N: (S)-2,6-Diaminocaproic acid
Synon: METB N: (S)-2,6-diaminohexanoic acid
Synon: METB N: (S)-alpha,epsilon-diaminocaproic acid
Synon: METB N: (S)-lysine
Synon: METB N: 2,6-Diaminohexanoate
Synon: METB N: Hexanoic acid, 2,6-diamino-
Synon: METB N: K
Synon: METB N: L-Lysin
Synon: METB N: L-lysine
Synon: METB N: L-Lysine
Synon: METB N: Lys
Synon: METB N: Lysine
Synon: METB N: Lysine acid
Synon: METB N: Lysine acid|2,6-diaminohexanoic acid
Synon: METB CAS: 56-87-1
Synon: METB KEGG: C00047
Synon: METB MAPMAN: lysine
Synon: METB InChI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
Synon: METB InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aa0fd3b8-abd0-428e-a335-90a576937714.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H38N2O2Si3
MW: 362,731
CAS#: NA
Comment: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1292
Num Peaks: 91
 70 22; 71 12; 72 31; 76 22; 77 16; 
 80 8; 81 10; 82 66; 83 37; 84 236; 
 85 30; 86 241; 87 25; 88 43; 90 5; 
 94 16; 95 4; 97 5; 98 12; 99 15; 
 100 134; 101 26; 102 44; 103 20; 104 4; 
 107 3; 110 6; 112 25; 113 11; 114 39; 
 115 18; 116 22; 117 24; 118 7; 119 6; 
 126 7; 127 4; 128 60; 129 20; 130 70; 
 131 40; 132 20; 133 24; 134 5; 140 11; 
 142 25; 143 15; 144 16; 145 6; 146 33; 
 154 11; 155 13; 156 190; 157 27; 158 18; 
 159 5; 160 10; 161 3; 162 5; 166 6; 
 167 9; 168 47; 169 9; 170 7; 171 7; 
 172 23; 174 1000; 175 181; 176 81; 177 9; 
 183 8; 184 7; 186 14; 187 6; 188 7; 
 200 196; 201 36; 202 12; 214 6; 216 8; 
 230 28; 231 9; 232 6; 255 5; 257 8; 
 258 61; 259 14; 289 6; 347 5; 362 22; 
 363 8; 

Name: M000000_A186003-101-xxx_NA_632290,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 632290,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A186003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186003-101-xxx_
Synon: MST SEL MASS: 273|304|422|247|143
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f5012d86-8517-45ca-b369-7a2677dd9c8a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1293
Num Peaks: 80
 70 33; 71 46; 72 145; 76 39; 77 39; 
 83 46; 85 59; 87 86; 88 26; 89 1000; 
 90 86; 91 46; 95 33; 99 72; 101 151; 
 102 322; 103 467; 104 66; 105 53; 111 39; 
 113 257; 114 26; 115 145; 116 39; 117 1000; 
 118 99; 119 118; 128 33; 129 487; 130 349; 
 131 184; 132 257; 133 572; 134 86; 135 72; 
 141 46; 143 737; 144 86; 145 53; 156 26; 
 157 72; 159 46; 163 197; 164 26; 169 303; 
 170 39; 171 39; 173 421; 174 53; 175 46; 
 187 39; 189 39; 191 59; 203 26; 204 53; 
 215 33; 217 572; 218 171; 219 72; 231 164; 
 232 53; 244 46; 245 66; 247 270; 248 53; 
 257 33; 258 26; 259 33; 261 59; 263 263; 
 264 53; 273 513; 274 118; 275 118; 304 230; 
 305 59; 306 26; 407 46; 422 99; 423 39; 

Name: M000670_A186004-101-xxx_NA_633591_PRED_MDN35_FAME_Glutamine, N-acetyl-, DL- (4TMS)
Synon: MST N: Glutamine, N-acetyl-, DL- (4TMS)
Synon: RI: 633591
Synon: RI MDN35 FAME: PRED
Synon: MST: A186004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186004-101-xxx_
Synon: MST SEL MASS: 203|216|319|476|461
Synon: METB: M000670_DL-_correct
Synon: METB N: Glutamine, N-acetyl-
Synon: METB InChI: InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)
Synon: METB InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino, N-acyl-)
Synon: METB: M000670_L-_preferred
Synon: METB N: Glutamine, N-acetyl-
Synon: METB InChI: InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
Synon: METB InChIKey: KSMRODHGGIIXDV-YFKPBYRVSA-N
Synon: METB CLASS: Acid (Amino, N-acyl-)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1f50537f-4240-4c67-9b27-e7f2a08e55b1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H44N2O4Si4
MW: 476,906
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1294
Num Peaks: 225
 70 4; 71 3; 72 32; 76 7; 77 4; 
 80 3; 81 2; 82 12; 83 4; 84 6; 
 85 4; 86 4; 87 3; 88 1; 89 1; 
 93 1; 94 7; 95 1; 96 1; 97 1; 
 98 10; 99 4; 100 25; 101 9; 102 5; 
 103 6; 105 3; 107 9; 108 2; 109 1; 
 110 1; 111 1; 112 6; 113 72; 114 37; 
 115 23; 116 60; 117 19; 118 5; 119 6; 
 124 1; 125 1; 126 120; 127 22; 128 65; 
 129 37; 130 14; 131 77; 132 26; 133 66; 
 134 10; 135 7; 138 2; 139 5; 140 8; 
 141 3; 142 20; 143 10; 144 12; 145 5; 
 150 10; 151 3; 152 2; 153 4; 154 13; 
 155 62; 156 214; 157 37; 158 24; 159 5; 
 160 3; 161 3; 163 3; 166 4; 167 1; 
 168 9; 169 2; 170 113; 171 24; 172 22; 
 173 6; 174 15; 175 9; 176 2; 177 2; 
 179 6; 180 2; 181 4; 182 10; 183 8; 
 184 50; 185 8; 186 8; 187 11; 188 187; 
 189 61; 190 83; 191 22; 192 7; 193 2; 
 195 1; 196 1; 197 31; 198 16; 199 5; 
 200 12; 201 6; 202 39; 203 1000; 204 209; 
 205 93; 206 16; 207 7; 208 1; 209 2; 
 212 4; 213 2; 214 26; 215 27; 216 276; 
 217 59; 218 32; 219 6; 220 1; 221 19; 
 222 4; 223 3; 224 1; 225 2; 226 3; 
 227 4; 228 28; 229 18; 230 14; 231 4; 
 232 2; 240 23; 241 5; 242 13; 243 12; 
 244 8; 245 4; 246 6; 247 1; 253 1; 
 254 4; 255 5; 256 26; 257 9; 258 75; 
 259 16; 260 8; 261 5; 262 8; 263 2; 
 264 4; 265 1; 269 24; 270 10; 271 12; 
 272 14; 273 4; 274 33; 275 8; 276 4; 
 278 1; 279 1; 281 1; 286 2; 287 2; 
 288 3; 291 1; 295 2; 297 8; 298 2; 
 299 11; 300 2; 301 2; 302 2; 304 66; 
 305 17; 306 8; 307 2; 314 4; 315 3; 
 316 1; 318 6; 319 144; 320 43; 321 21; 
 322 4; 330 6; 331 3; 332 2; 333 16; 
 334 5; 335 2; 343 1; 344 2; 345 20; 
 346 45; 347 15; 348 10; 349 2; 359 6; 
 360 2; 361 1; 371 25; 372 7; 373 4; 
 385 3; 386 29; 387 26; 388 10; 389 5; 
 390 1; 408 4; 409 1; 420 2; 461 26; 
 462 10; 463 5; 476 17; 477 6; 478 3; 

Name: M000000_A186005-101-xxx_NA_629918,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 629918,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A186005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186005-101-xxx_
Synon: MST SEL MASS: 245|257|219|117|83
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7a03c203-cdea-4cfc-ab18-e379c681383b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1295
Num Peaks: 223
 72 45; 76 13; 79 20; 83 284; 84 69; 
 86 54; 87 13; 88 9; 89 38; 98 4; 
 100 63; 102 16; 105 11; 107 11; 108 7; 
 113 18; 114 43; 117 92; 118 7; 119 22; 
 120 7; 121 2; 123 9; 125 7; 126 16; 
 127 7; 128 9; 131 65; 132 22; 136 11; 
 137 2; 142 25; 144 22; 145 7; 146 4; 
 156 63; 157 58; 158 9; 160 4; 161 7; 
 162 7; 163 29; 164 2; 165 7; 168 13; 
 169 29; 171 11; 173 11; 181 20; 182 43; 
 183 13; 185 7; 187 9; 188 7; 197 9; 
 199 4; 209 11; 210 9; 211 11; 216 4; 
 218 16; 219 51; 220 16; 223 4; 228 4; 
 229 11; 230 22; 231 25; 236 4; 245 1000; 
 246 210; 247 83; 248 7; 252 2; 253 4; 
 256 9; 257 67; 258 22; 259 16; 263 9; 
 271 25; 272 11; 273 51; 274 18; 275 31; 
 276 9; 277 4; 278 7; 279 9; 281 4; 
 282 9; 283 4; 284 7; 285 4; 287 4; 
 291 2; 292 9; 293 2; 296 4; 297 13; 
 298 13; 299 9; 303 11; 304 7; 306 4; 
 308 2; 314 22; 315 13; 321 4; 324 2; 
 325 4; 326 4; 327 4; 329 2; 330 7; 
 331 16; 335 47; 347 20; 348 16; 349 4; 
 354 7; 357 4; 359 7; 360 4; 362 9; 
 363 20; 364 9; 370 2; 371 7; 373 9; 
 375 11; 376 7; 377 9; 378 9; 379 7; 
 380 9; 381 4; 384 7; 386 7; 388 4; 
 392 4; 393 9; 394 7; 397 4; 398 11; 
 399 4; 404 2; 405 7; 410 4; 411 9; 
 420 11; 421 13; 422 4; 423 7; 424 2; 
 426 4; 428 4; 435 4; 438 4; 439 11; 
 445 9; 450 9; 453 4; 456 2; 458 9; 
 461 4; 462 4; 463 2; 465 4; 466 2; 
 467 4; 468 4; 472 7; 473 9; 475 2; 
 476 11; 482 9; 483 7; 488 7; 489 7; 
 491 2; 492 11; 495 9; 497 2; 499 9; 
 500 2; 502 7; 506 7; 507 4; 511 7; 
 515 7; 516 7; 519 4; 520 13; 522 4; 
 529 7; 531 4; 533 2; 536 2; 541 7; 
 542 4; 544 2; 546 4; 548 4; 557 2; 
 559 2; 560 4; 563 2; 564 4; 567 2; 
 568 4; 574 2; 579 2; 580 2; 585 2; 
 588 2; 592 4; 594 2; 595 2; 596 2; 
 597 2; 598 2; 599 2; 

Name: M000622_A186006-101-xxx_NA_583026,38_TRUE_MDN35_FAME_Tagatose (1MEOX) (5TMS) MP
Synon: MST N: Tagatose (1MEOX) (5TMS) MP
Synon: RI: 583026,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A186006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186006-101-xxx_
Synon: MST SEL MASS: 307|217|277|364|335
Synon: METB: M000622_DL-_correct
Synon: METB N: (mixed anomer) L-1,3,4,5,6-Pentahydroxy-hexan-2-one
Synon: METB N: alpha-D-tagatopyranose
Synon: METB N: D-(&#8722;)-Tagatose
Synon: METB N: D-Tagatose
Synon: METB N: Tagatose
Synon: METB KEGG: C00691
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2
Synon: METB InChIKey: BJHIKXHVCXFQLS-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, ketose)
Synon: METB: M000622_D-_preferred
Synon: METB N: (mixed anomer) L-1,3,4,5,6-Pentahydroxy-hexan-2-one
Synon: METB N: alpha-D-tagatopyranose
Synon: METB N: D-(&#8722;)-Tagatose
Synon: METB N: D-Tagatose
Synon: METB N: Tagatose
Synon: METB CAS: 87-81-0
Synon: METB KEGG: C00247
Synon: METB InChI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1
Synon: METB InChIKey: LKDRXBCSQODPBY-VANKVMQKSA-N
Synon: METB CLASS: Sugar (Hexose, ketose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e668dab1-bdc9-46aa-98ab-9da723ac55d2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1296
Num Peaks: 174
 85 27; 86 9; 88 48; 89 146; 90 13; 
 91 6; 94 2; 98 11; 100 19; 101 38; 
 102 13; 103 1000; 104 103; 105 59; 106 5; 
 107 3; 108 1; 109 2; 110 3; 111 7; 
 112 3; 113 12; 114 78; 115 17; 116 13; 
 117 107; 118 14; 119 20; 120 3; 121 3; 
 122 1; 123 1; 124 2; 125 2; 126 5; 
 127 5; 128 7; 129 77; 130 20; 131 40; 
 132 8; 133 108; 134 16; 135 10; 137 1; 
 139 1; 140 2; 141 3; 142 12; 143 29; 
 144 8; 145 11; 146 3; 150 5; 151 3; 
 152 2; 154 2; 155 2; 156 6; 157 24; 
 158 8; 159 5; 160 3; 161 4; 162 2; 
 163 17; 164 4; 165 2; 166 2; 167 1; 
 168 4; 169 3; 170 9; 171 4; 172 23; 
 173 42; 174 14; 175 19; 176 4; 177 8; 
 178 2; 179 2; 180 5; 181 2; 182 2; 
 183 1; 185 5; 186 5; 187 4; 188 6; 
 189 123; 190 29; 191 56; 192 11; 193 5; 
 196 5; 198 8; 200 6; 201 18; 202 20; 
 203 11; 204 36; 205 59; 206 13; 207 10; 
 208 2; 212 1; 213 2; 214 7; 215 3; 
 216 10; 217 652; 218 149; 219 66; 220 9; 
 221 15; 222 4; 223 3; 228 3; 229 8; 
 230 6; 231 18; 232 6; 233 4; 239 1; 
 240 5; 242 4; 243 5; 244 12; 245 6; 
 246 4; 247 3; 248 2; 254 3; 255 2; 
 256 9; 257 3; 260 4; 261 3; 262 42; 
 263 25; 264 8; 265 4; 268 4; 270 4; 
 272 3; 275 5; 276 9; 277 61; 278 26; 
 279 12; 280 4; 291 6; 305 3; 306 4; 
 307 234; 308 77; 309 40; 310 8; 318 4; 
 319 13; 320 5; 330 5; 332 3; 333 10; 
 334 9; 335 19; 336 14; 337 6; 344 4; 
 364 52; 365 18; 366 9; 390 9; 

Name: M000629_A186007-101-xxx_NA_579668,94_TRUE_MDN35_FAME_Psicose (1MEOX) (5TMS) MP
Synon: MST N: Psicose (1MEOX) (5TMS) MP
Synon: RI: 579668,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A186007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186007-101-xxx_
Synon: MST SEL MASS: 307|217|277|364|335
Synon: METB: M000629_DL-_correct
Synon: METB N: (mixed anomer) L-1,3,4,5,6-Pentahydroxy-hexan-2-one
Synon: METB N: D-(+)-Melezitose hydrate, >=99%
Synon: METB N: D-Psicose
Synon: METB N: D-Psicose (mixed anomers)
Synon: METB N: Psicose
Synon: METB N: Psicose (mixed anomers)
Synon: METB CAS: 551-68-8
Synon: METB KEGG: C00691
Synon: METB MAPMAN: psicose
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2
Synon: METB InChIKey: BJHIKXHVCXFQLS-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, ketose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cfb9ce1c-b02b-488d-867a-73e1ff9bd3b3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1297
Num Peaks: 186
 76 5; 85 12; 86 5; 87 11; 88 9; 
 89 146; 90 13; 91 5; 94 1; 96 1; 
 97 1; 98 5; 99 6; 100 22; 101 31; 
 102 12; 103 1000; 104 97; 105 61; 106 4; 
 107 1; 110 2; 111 3; 112 1; 113 14; 
 114 61; 115 19; 116 14; 117 124; 118 16; 
 119 21; 120 2; 121 1; 124 1; 125 1; 
 126 5; 127 4; 128 8; 129 97; 130 21; 
 131 49; 132 9; 133 127; 134 17; 135 11; 
 136 1; 140 2; 141 3; 142 16; 143 19; 
 144 4; 145 11; 146 2; 150 6; 151 3; 
 152 1; 154 2; 155 1; 156 5; 157 23; 
 158 7; 159 5; 160 2; 161 3; 162 1; 
 163 16; 164 3; 165 2; 166 1; 168 3; 
 169 2; 170 9; 171 2; 172 23; 173 40; 
 174 11; 175 16; 176 3; 177 6; 178 1; 
 179 1; 180 3; 181 1; 182 2; 183 1; 
 184 1; 185 1; 186 4; 187 3; 188 5; 
 189 121; 190 27; 191 46; 192 8; 193 4; 
 196 3; 198 4; 199 1; 200 3; 201 17; 
 202 17; 203 9; 204 34; 205 47; 206 10; 
 207 9; 208 1; 214 5; 215 2; 216 8; 
 217 570; 218 121; 219 53; 220 7; 221 13; 
 222 3; 223 1; 228 2; 229 4; 230 3; 
 231 11; 232 3; 233 2; 240 2; 241 1; 
 242 2; 243 2; 244 6; 245 3; 246 2; 
 247 1; 254 1; 255 1; 256 4; 257 2; 
 258 1; 260 2; 261 2; 262 30; 263 18; 
 264 5; 265 3; 268 2; 269 1; 270 2; 
 272 1; 274 1; 275 2; 276 7; 277 42; 
 278 15; 279 8; 280 2; 288 1; 291 4; 
 292 1; 300 1; 302 1; 305 2; 306 4; 
 307 181; 308 54; 309 27; 310 5; 311 1; 
 318 2; 319 8; 320 3; 321 1; 330 2; 
 332 1; 333 6; 334 5; 335 10; 336 5; 
 337 2; 344 1; 350 2; 358 1; 363 1; 
 364 28; 365 10; 366 4; 376 3; 390 2; 
 464 1; 

Name: M000630_A186008-101-xxx_NA_583432,25_TRUE_MDN35_FAME_Sorbose (1MEOX) (5TMS) BP
Synon: MST N: Sorbose (1MEOX) (5TMS) BP
Synon: RI: 583432,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A186008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186008-101-xxx_
Synon: MST SEL MASS: 307|217|277|364|335
Synon: METB: M000630_L-_rare
Synon: METB N: D-()-Sorbose
Synon: METB N: D-(+)-Sorbose
Synon: METB N: D-sorbopyranose
Synon: METB N: D-Sorbose
Synon: METB N: L-sorbopyranose
Synon: METB N: L-Sorbose
Synon: METB N: L-xylo-Hexulose
Synon: METB N: Sorbose
Synon: METB KEGG: C00247
Synon: METB InChI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1
Synon: METB InChIKey: LKDRXBCSQODPBY-AMVSKUEXSA-N
Synon: METB CLASS: Sugar (Hexose, ketose)
Synon: METB: M000630_D-_preferred
Synon: METB N: D-()-Sorbose
Synon: METB N: D-(+)-Sorbose
Synon: METB N: D-sorbopyranose
Synon: METB N: D-Sorbose
Synon: METB N: L-sorbopyranose
Synon: METB N: L-Sorbose
Synon: METB N: L-xylo-Hexulose
Synon: METB N: Sorbose
Synon: METB CAS: 3615-56-3
Synon: METB KEGG: C00247
Synon: METB InChI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1
Synon: METB InChIKey: LKDRXBCSQODPBY-IANNHFEVSA-N
Synon: METB CLASS: Sugar (Hexose, ketose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6aa14670-ce5b-4a40-a50a-f05efc6c02a0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1298
Num Peaks: 140
 70 5; 76 6; 82 7; 84 23; 85 10; 
 86 5; 87 14; 88 10; 89 125; 90 10; 
 91 5; 98 3; 99 6; 100 20; 101 30; 
 102 11; 103 1000; 104 99; 105 50; 106 3; 
 113 11; 114 32; 115 14; 116 12; 117 140; 
 118 16; 119 19; 126 6; 127 4; 128 7; 
 129 85; 130 17; 131 48; 132 8; 133 162; 
 134 20; 135 11; 140 3; 141 3; 142 11; 
 143 17; 144 4; 145 12; 146 3; 150 5; 
 151 3; 156 4; 157 22; 158 7; 159 6; 
 161 4; 163 19; 164 3; 168 3; 170 4; 
 172 37; 173 47; 174 11; 175 17; 176 3; 
 177 9; 180 3; 186 4; 187 3; 188 7; 
 189 92; 190 21; 191 50; 192 8; 193 4; 
 198 5; 200 4; 201 24; 202 18; 203 11; 
 204 48; 205 70; 206 15; 207 14; 208 2; 
 214 8; 215 4; 216 11; 217 676; 218 145; 
 219 65; 220 9; 221 15; 222 3; 228 3; 
 229 5; 230 7; 231 17; 232 5; 233 3; 
 235 4; 240 3; 242 3; 244 10; 245 4; 
 246 4; 247 5; 256 9; 260 6; 261 3; 
 262 20; 263 21; 264 5; 265 3; 270 3; 
 275 4; 276 5; 277 74; 278 23; 279 11; 
 280 3; 288 5; 291 10; 300 2; 302 4; 
 305 6; 306 5; 307 316; 308 90; 309 45; 
 310 9; 318 4; 319 7; 320 3; 330 4; 
 332 4; 333 6; 334 6; 335 15; 336 8; 
 337 3; 350 5; 364 40; 365 13; 366 6; 

Name: M000656_A186009-101-xxx_NA_689828,44_TRUE_MDN35_FAME_Cinnamic acid, 3,5-dimethoxy-, cis- (1TMS)
Synon: MST N: Cinnamic acid, 3,5-dimethoxy-, cis- (1TMS)
Synon: RI: 689828,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A186009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186009-101-xxx_
Synon: MST SEL MASS: 265|280|221|191|163
Synon: METB: M000656_Z-_preferred
Synon: METB N: 2-Propenoic acid, 3-(3,5-dimethoxyphenyl)-
Synon: METB N: Cinnamic acid, 3,5-dimethoxy-
Synon: METB N: Cinnamic acid, 3,5-dimethoxy-, cis-
Synon: METB InChI: InChI=1S/C11H12O4/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2/h3-7H,1-2H3,(H,12,13)/b4-3-
Synon: METB InChIKey: VLSRUFWCGBMYDJ-ARJAWSKDSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/45072007-3ca1-4086-b937-80bfc6bbebfd.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H20O4Si
MW: 280,392
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1299
Num Peaks: 137
 72 8; 76 122; 77 199; 79 96; 83 16; 
 85 26; 86 14; 88 19; 89 203; 90 82; 
 91 174; 92 46; 93 17; 94 7; 98 16; 
 99 8; 102 104; 103 181; 104 43; 105 89; 
 106 23; 107 20; 116 32; 117 101; 118 74; 
 119 95; 120 79; 121 26; 122 25; 123 8; 
 125 12; 129 34; 130 11; 131 61; 132 162; 
 133 198; 134 13; 135 28; 136 6; 139 31; 
 145 23; 146 14; 150 12; 151 6; 152 251; 
 153 32; 154 18; 155 18; 156 6; 157 10; 
 158 12; 159 14; 160 25; 161 62; 162 56; 
 163 139; 164 14; 168 12; 169 13; 175 58; 
 176 48; 177 10; 178 28; 179 18; 181 13; 
 189 60; 190 12; 191 995; 192 103; 193 18; 
 198 6; 200 6; 205 307; 206 70; 210 10; 
 221 926; 222 152; 223 42; 224 8; 225 11; 
 233 17; 234 8; 235 12; 249 40; 250 14; 
 252 10; 253 6; 265 1000; 266 171; 267 61; 
 268 8; 269 10; 272 12; 276 5; 277 8; 
 279 109; 280 936; 281 182; 282 40; 284 12; 
 286 7; 291 5; 300 7; 304 12; 306 11; 
 308 6; 310 10; 318 7; 340 14; 343 5; 
 370 7; 376 5; 387 6; 391 6; 395 10; 
 396 7; 412 12; 413 6; 418 5; 460 6; 
 484 5; 486 6; 495 7; 506 14; 507 5; 
 512 5; 520 10; 524 5; 543 5; 557 8; 
 558 4; 566 7; 580 10; 582 5; 588 5; 
 593 6; 598 4; 

Name: M000000_A186010-101-xxx_NA_578621,81_TRUE_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 578621,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A186010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186010-101-xxx_
Synon: MST SEL MASS: 144|258|319|307|205
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/493bf4de-fb7c-40b3-a714-341131e89560.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1300
Num Peaks: 122
 70 114; 71 20; 72 193; 76 24; 77 12; 
 83 31; 84 8; 85 20; 86 28; 87 24; 
 88 12; 89 79; 90 8; 97 24; 99 24; 
 100 717; 101 165; 102 51; 103 748; 104 71; 
 105 35; 111 8; 113 16; 114 8; 115 63; 
 116 102; 117 374; 118 39; 119 31; 127 8; 
 128 4; 129 339; 130 47; 131 130; 132 20; 
 133 236; 134 28; 135 16; 140 4; 141 8; 
 142 16; 143 87; 144 1000; 145 126; 146 43; 
 150 12; 151 4; 156 4; 157 181; 158 28; 
 159 16; 160 4; 161 8; 163 12; 168 4; 
 169 20; 170 39; 171 8; 172 4; 173 4; 
 174 24; 175 20; 176 4; 177 20; 188 24; 
 189 122; 190 43; 191 161; 192 28; 193 12; 
 201 4; 202 4; 203 16; 204 283; 205 531; 
 206 114; 207 51; 208 8; 215 16; 216 8; 
 217 756; 218 185; 219 71; 221 20; 222 4; 
 229 39; 230 20; 231 12; 232 4; 243 12; 
 244 8; 245 16; 246 31; 247 8; 248 4; 
 258 67; 259 24; 260 8; 265 4; 277 43; 
 278 12; 279 4; 284 4; 291 35; 292 8; 
 293 4; 304 4; 305 39; 306 31; 307 59; 
 308 16; 309 8; 318 8; 319 350; 320 122; 
 321 55; 322 12; 333 4; 348 4; 358 4; 
 360 4; 450 4; 

Name: M001011_A186011-101-xxx_NA_591933,56_TRUE_MDN35_FAME_Glycylglycine (4TMS)
Synon: MST N: Glycylglycine (4TMS)
Synon: RI: 591933,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A186011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186011-101-xxx_
Synon: MST SEL MASS: 174|248|333|405|420
Synon: METB: M001011_NA_correct
Synon: METB N: [(aminoacetyl)amino]acetic acid
Synon: METB N: 2-(aminoacetamido)acetic acid
Synon: METB N: Diglycine
Synon: METB N: Gly2
Synon: METB N: glycine dipeptide
Synon: METB N: glycylglycine
Synon: METB N: Glycylglycine
Synon: METB N: Gly-Gly
Synon: METB N: N-glycylglycine
Synon: METB KEGG: C02037
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
Synon: METB InChIKey: YMAWOPBAYDPSLA-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/db348a65-e056-4742-a1d1-0a7b236196d8.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H40N2O3Si4
MW: 420,843
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1301
Num Peaks: 335
 70 29; 72 65; 76 11; 77 12; 78 1; 
 79 1; 81 1; 82 1; 83 2; 84 15; 
 85 8; 86 365; 87 41; 88 23; 89 6; 
 90 1; 91 1; 92 1; 93 1; 94 0; 
 95 1; 96 1; 97 1; 98 13; 99 7; 
 100 199; 101 42; 102 43; 103 18; 104 4; 
 105 5; 106 1; 107 0; 109 0; 110 0; 
 111 1; 112 2; 113 8; 114 9; 115 13; 
 116 43; 117 50; 118 9; 119 12; 120 2; 
 121 1; 122 0; 123 0; 124 0; 125 1; 
 126 1; 127 3; 128 4; 129 18; 130 56; 
 131 56; 132 18; 133 72; 134 11; 135 6; 
 136 1; 137 1; 138 0; 139 1; 140 2; 
 141 7; 142 22; 143 6; 144 16; 145 4; 
 146 17; 150 2; 151 1; 152 0; 153 1; 
 154 0; 155 0; 156 1; 157 2; 158 17; 
 159 6; 160 15; 161 5; 162 2; 163 1; 
 164 0; 165 0; 166 0; 167 0; 169 1; 
 170 1; 171 2; 172 40; 173 10; 174 1000; 
 175 183; 176 84; 177 11; 178 2; 179 1; 
 180 0; 181 0; 182 0; 183 0; 184 1; 
 185 2; 186 2; 187 9; 188 12; 189 6; 
 190 4; 191 2; 192 1; 193 0; 194 0; 
 195 0; 196 0; 197 0; 198 0; 199 2; 
 200 3; 201 4; 202 3; 203 3; 204 14; 
 205 4; 206 2; 207 1; 208 0; 209 0; 
 210 0; 211 0; 212 0; 213 4; 214 7; 
 215 7; 216 9; 217 2; 218 13; 219 3; 
 220 1; 221 6; 222 1; 223 1; 224 0; 
 225 1; 226 0; 227 1; 228 0; 229 2; 
 230 2; 231 1; 232 1; 233 0; 234 4; 
 235 1; 236 0; 237 0; 239 0; 241 3; 
 242 1; 243 2; 244 3; 245 1; 246 4; 
 247 2; 248 83; 249 22; 250 11; 251 2; 
 252 1; 253 0; 255 0; 256 0; 257 0; 
 258 1; 259 7; 260 2; 261 1; 262 1; 
 263 0; 264 0; 265 0; 266 0; 267 0; 
 269 0; 271 0; 272 0; 273 2; 274 1; 
 275 1; 276 0; 277 0; 278 0; 279 0; 
 280 0; 281 0; 282 0; 283 0; 286 0; 
 287 2; 288 3; 289 2; 290 1; 291 0; 
 292 0; 293 0; 294 0; 295 0; 298 0; 
 299 0; 300 0; 301 1; 302 0; 303 1; 
 304 1; 305 1; 306 7; 307 2; 308 1; 
 309 0; 313 0; 315 1; 316 1; 317 5; 
 318 2; 319 1; 320 1; 321 0; 322 0; 
 323 0; 329 0; 330 0; 331 0; 332 1; 
 333 1; 334 1; 335 0; 336 0; 337 0; 
 338 0; 339 0; 340 0; 341 0; 342 0; 
 343 0; 344 0; 346 0; 347 0; 348 0; 
 349 0; 350 0; 351 0; 352 0; 353 0; 
 354 0; 355 0; 356 0; 357 0; 358 0; 
 360 0; 361 0; 362 0; 363 0; 364 0; 
 365 0; 366 0; 367 0; 368 0; 369 0; 
 370 0; 371 0; 373 0; 374 0; 375 0; 
 376 0; 377 0; 378 0; 379 0; 380 0; 
 381 0; 382 0; 383 0; 384 0; 389 0; 
 391 0; 392 0; 393 0; 401 0; 403 0; 
 404 5; 405 53; 406 22; 407 11; 408 3; 
 409 1; 410 0; 411 0; 413 0; 419 0; 
 420 4; 421 2; 422 1; 423 0; 424 0; 
 425 0; 426 0; 427 0; 428 0; 430 0; 
 440 0; 441 0; 442 0; 443 0; 444 0; 
 445 0; 457 0; 458 0; 459 0; 460 0; 
 461 0; 462 0; 463 0; 466 0; 474 0; 
 477 0; 478 0; 479 0; 480 0; 481 0; 
 489 0; 493 0; 495 0; 496 0; 497 0; 

Name: M001011_A186012-101-xxx_NA_628479,25_TRUE_MDN35_FAME_Glycylglycine (3TMS)
Synon: MST N: Glycylglycine (3TMS)
Synon: RI: 628479,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A186012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186012-101-xxx_
Synon: MST SEL MASS: 174|333|243|100|86
Synon: METB: M001011_NA_correct
Synon: METB N: [(aminoacetyl)amino]acetic acid
Synon: METB N: 2-(aminoacetamido)acetic acid
Synon: METB N: Diglycine
Synon: METB N: Gly2
Synon: METB N: glycine dipeptide
Synon: METB N: glycylglycine
Synon: METB N: Glycylglycine
Synon: METB N: Gly-Gly
Synon: METB N: N-glycylglycine
Synon: METB KEGG: C02037
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
Synon: METB InChIKey: YMAWOPBAYDPSLA-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/db71429c-6993-416a-9faf-09b50c65da50.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H32N2O3Si3
MW: 348,662
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1302
Num Peaks: 460
 70 23; 71 14; 72 69; 76 20; 77 20; 
 78 2; 79 3; 80 0; 81 1; 82 1; 
 83 3; 84 14; 85 13; 86 487; 87 58; 
 88 37; 89 8; 90 2; 91 1; 92 1; 
 93 2; 94 0; 95 1; 96 1; 97 8; 
 98 9; 99 10; 100 241; 101 51; 102 107; 
 103 26; 104 9; 105 5; 106 1; 107 0; 
 108 0; 109 0; 110 1; 111 1; 112 1; 
 113 9; 114 18; 115 17; 116 53; 117 58; 
 118 13; 119 14; 120 2; 121 2; 122 1; 
 123 0; 124 1; 125 1; 126 1; 127 5; 
 128 6; 129 39; 130 66; 131 40; 132 19; 
 133 51; 134 9; 135 5; 136 1; 137 1; 
 138 1; 139 1; 140 1; 141 23; 142 12; 
 143 11; 144 20; 145 5; 146 19; 150 4; 
 151 2; 152 1; 153 2; 154 1; 155 1; 
 156 1; 157 2; 158 17; 159 7; 160 31; 
 161 7; 162 5; 163 1; 164 1; 165 0; 
 166 0; 167 0; 168 0; 169 6; 170 2; 
 171 3; 172 35; 173 10; 174 1000; 175 185; 
 176 177; 177 29; 178 10; 179 2; 180 0; 
 181 0; 182 0; 183 0; 184 0; 185 1; 
 186 2; 187 22; 188 11; 189 5; 190 3; 
 191 2; 192 1; 193 0; 194 0; 196 0; 
 197 0; 198 0; 199 3; 200 2; 201 8; 
 202 4; 203 2; 204 4; 205 1; 206 1; 
 207 0; 208 0; 209 0; 210 0; 211 0; 
 212 0; 213 3; 214 10; 215 27; 216 10; 
 217 4; 218 2; 219 1; 220 0; 221 1; 
 222 0; 223 0; 224 0; 225 0; 226 0; 
 227 1; 228 1; 229 1; 230 1; 231 1; 
 232 2; 233 1; 234 1; 235 0; 236 0; 
 237 0; 238 0; 239 0; 240 0; 241 2; 
 242 1; 243 31; 244 9; 245 6; 246 2; 
 247 1; 248 1; 249 0; 250 0; 251 0; 
 252 0; 253 0; 254 0; 255 0; 256 0; 
 257 1; 258 1; 259 1; 260 1; 261 1; 
 262 0; 263 0; 264 0; 265 0; 266 0; 
 267 0; 268 0; 269 0; 270 0; 271 0; 
 272 0; 273 0; 274 0; 275 0; 276 0; 
 277 0; 278 0; 279 0; 280 0; 281 0; 
 282 0; 283 0; 284 0; 285 0; 286 0; 
 287 0; 288 0; 289 0; 290 0; 291 0; 
 292 0; 293 0; 294 0; 295 0; 296 0; 
 297 0; 298 0; 299 0; 300 0; 301 0; 
 302 0; 303 0; 304 0; 305 0; 306 0; 
 307 0; 308 0; 309 0; 310 0; 311 0; 
 312 0; 313 0; 314 0; 315 1; 316 0; 
 317 2; 318 1; 319 0; 320 0; 321 0; 
 322 0; 323 0; 324 0; 325 0; 326 0; 
 327 0; 328 0; 329 0; 330 0; 331 0; 
 332 3; 333 57; 334 18; 335 8; 336 2; 
 337 0; 338 0; 339 0; 340 0; 341 0; 
 342 0; 347 0; 348 1; 349 0; 350 0; 
 351 0; 352 0; 353 0; 354 0; 355 0; 
 356 0; 357 0; 365 0; 366 0; 367 0; 
 368 0; 369 0; 370 0; 371 0; 372 0; 
 373 0; 374 0; 379 0; 380 0; 381 0; 
 382 0; 383 0; 384 0; 385 0; 386 0; 
 387 0; 389 0; 392 0; 394 0; 398 0; 
 399 0; 400 0; 401 0; 402 0; 404 0; 
 405 0; 406 0; 407 0; 408 0; 410 0; 
 412 0; 413 0; 414 0; 415 0; 416 0; 
 417 0; 418 0; 419 0; 420 0; 421 0; 
 422 0; 423 0; 424 0; 426 0; 428 0; 
 429 0; 430 0; 431 0; 432 0; 433 0; 
 434 0; 435 0; 437 0; 441 0; 442 0; 
 443 0; 444 0; 445 0; 446 0; 447 0; 
 448 0; 449 0; 450 0; 451 0; 452 0; 
 453 0; 454 0; 456 0; 457 0; 458 0; 
 459 0; 460 0; 461 0; 462 0; 463 0; 
 464 0; 466 0; 467 0; 468 0; 469 0; 
 470 0; 471 0; 473 0; 475 0; 476 0; 
 477 0; 478 0; 479 0; 480 0; 481 0; 
 482 0; 483 0; 484 0; 485 0; 486 0; 
 487 0; 488 0; 489 0; 490 0; 492 0; 
 493 0; 494 0; 495 0; 496 0; 498 0; 
 499 0; 500 0; 502 0; 503 0; 506 0; 
 507 0; 508 0; 509 0; 510 0; 511 0; 
 512 0; 514 0; 515 0; 516 0; 517 0; 
 518 0; 519 0; 520 0; 521 0; 522 0; 
 524 0; 525 0; 526 0; 527 0; 529 0; 
 531 0; 532 0; 533 0; 534 0; 535 0; 
 540 0; 541 0; 543 0; 544 0; 545 0; 
 547 0; 548 0; 550 0; 551 0; 552 0; 
 553 0; 554 0; 555 0; 556 0; 557 0; 
 558 0; 559 0; 561 0; 562 0; 563 0; 
 565 0; 566 0; 567 0; 569 0; 571 0; 
 572 0; 573 0; 575 0; 577 0; 578 0; 
 580 0; 581 0; 582 0; 583 0; 584 0; 
 585 0; 586 0; 587 0; 588 0; 590 0; 
 594 0; 596 0; 597 0; 598 0; 599 0; 

Name: M000619_A186013-101-xxx_NA_635711,5_PRED_MDN35_FAME_Viburnitol (5TMS)
Synon: MST N: Viburnitol (5TMS)
Synon: RI: 635711,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A186013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186013-101-xxx_
Synon: MST SEL MASS: 305|344|318|230|217
Synon: METB: M000619_D-_preferred
Synon: METB N: Inositol, 3-deoxy-
Synon: METB N: Viburnitol
Synon: METB KEGG: C08258
Synon: METB InChI: InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4-,5+,6+/m0/s1
Synon: METB InChIKey: IMPKVMRTXBRHRB-FQJSGBEDSA-N
Synon: METB CLASS: Polyol (Inositol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5088e98a-cce3-4b93-be13-685f7e490c0b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C21H52O5Si5
MW: 525,062
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1303
Num Peaks: 147
 70 4; 71 7; 76 4; 77 2; 79 2; 
 81 2; 85 2; 87 2; 99 4; 101 11; 
 102 4; 103 43; 104 4; 105 2; 111 2; 
 113 4; 115 6; 116 4; 117 7; 119 4; 
 127 6; 128 6; 129 58; 130 9; 131 30; 
 132 9; 133 71; 134 9; 135 6; 141 2; 
 142 4; 143 15; 144 4; 145 9; 146 37; 
 150 4; 151 2; 154 2; 155 7; 156 2; 
 157 6; 159 2; 161 6; 163 4; 167 2; 
 169 4; 175 2; 177 2; 183 2; 187 2; 
 188 4; 189 26; 190 17; 191 312; 192 52; 
 193 24; 194 2; 200 2; 201 7; 202 13; 
 203 41; 204 395; 205 78; 206 33; 207 11; 
 208 2; 209 2; 211 2; 212 4; 213 7; 
 214 17; 215 95; 216 7; 217 1000; 218 187; 
 219 80; 220 15; 221 50; 222 11; 223 6; 
 227 2; 228 6; 229 22; 230 174; 231 72; 
 232 22; 233 6; 239 6; 241 4; 243 4; 
 253 2; 254 7; 255 43; 256 9; 257 6; 
 263 2; 264 4; 265 48; 266 11; 267 6; 
 277 2; 278 2; 290 2; 291 17; 292 7; 
 293 6; 294 2; 301 4; 302 4; 303 7; 
 304 13; 305 135; 306 43; 307 22; 308 4; 
 313 6; 314 2; 315 2; 316 4; 317 9; 
 318 106; 319 32; 320 15; 321 2; 328 2; 
 329 13; 330 6; 331 50; 332 13; 333 6; 
 334 2; 339 2; 340 2; 341 2; 342 4; 
 343 30; 344 109; 345 52; 346 19; 347 4; 
 393 2; 418 4; 419 20; 420 7; 421 4; 
 434 4; 524 4; 

Name: M001009_A186014-101-xxx_NA_687450,81_TRUE_MDN35_FAME_Homoserine lactone, N-2-oxocaproyl- (1MEOX) (1TMS) BP
Synon: MST N: Homoserine lactone, N-2-oxocaproyl- (1MEOX) (1TMS) BP
Synon: RI: 687450,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A186014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001009_NA_correct
Synon: METB N: Homoserine lactone, N-2-oxocaproyl-
Synon: METB InChI: InChI=1S/C10H15NO4/c1-2-3-4-8(12)9(13)11-7-5-6-15-10(7)14/h7H,2-6H2,1H3,(H,11,13)/t7-/m0/s1
Synon: METB InChIKey: HXDSMMVKIYAMIA-ZETCQYMHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b896eb43-8b46-4dc2-b5eb-1e6127e28986.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H25N2O4Si
MW: 313,445
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1304
Num Peaks: 243
 70 293; 71 140; 72 397; 76 98; 77 125; 
 78 35; 79 59; 80 181; 81 145; 82 309; 
 83 407; 84 350; 85 304; 86 306; 87 140; 
 88 31; 89 599; 90 71; 91 59; 92 26; 
 93 54; 94 150; 95 81; 96 547; 97 118; 
 98 181; 99 130; 100 403; 101 90; 102 63; 
 103 855; 104 89; 105 64; 106 28; 107 49; 
 108 70; 109 65; 110 330; 111 94; 112 1000; 
 113 161; 114 171; 115 99; 116 146; 117 37; 
 118 22; 119 74; 120 55; 121 28; 122 74; 
 123 56; 124 100; 125 136; 126 201; 127 65; 
 128 98; 129 86; 130 215; 131 38; 132 32; 
 133 18; 134 14; 135 33; 136 24; 137 56; 
 138 47; 139 25; 140 98; 141 62; 142 254; 
 143 49; 144 69; 145 14; 146 78; 150 42; 
 151 60; 152 136; 153 55; 154 96; 155 42; 
 156 184; 157 56; 158 52; 159 13; 160 8; 
 161 2; 162 2; 163 15; 164 10; 165 110; 
 166 47; 167 49; 168 111; 169 49; 170 54; 
 171 31; 172 167; 173 172; 174 30; 175 15; 
 176 9; 177 33; 178 10; 179 16; 180 10; 
 181 33; 182 58; 183 65; 184 50; 185 15; 
 186 14; 187 4; 188 2; 189 1; 190 1; 
 191 2; 192 3; 193 109; 194 114; 195 57; 
 196 36; 197 56; 198 49; 199 192; 200 210; 
 201 36; 202 13; 203 1; 204 0; 205 1; 
 206 1; 207 3; 208 5; 209 50; 210 52; 
 211 108; 212 25; 213 28; 214 24; 215 13; 
 216 5; 217 2; 218 1; 220 0; 221 15; 
 222 14; 223 23; 224 35; 225 242; 226 52; 
 227 19; 228 8; 229 3; 230 3; 231 1; 
 232 1; 235 0; 236 0; 237 80; 238 33; 
 239 42; 240 40; 241 137; 242 28; 243 9; 
 244 3; 245 1; 252 0; 253 7; 254 8; 
 255 26; 256 9; 257 4; 258 2; 259 1; 
 260 1; 261 1; 262 0; 265 0; 266 34; 
 267 21; 268 18; 269 5; 270 2; 271 18; 
 272 4; 273 2; 274 1; 275 1; 276 1; 
 277 1; 281 1; 282 4; 283 465; 284 115; 
 285 34; 286 7; 287 2; 288 1; 289 1; 
 290 1; 291 0; 292 0; 299 46; 300 11; 
 301 3; 302 1; 303 1; 304 1; 306 1; 
 307 0; 308 0; 314 35; 315 9; 316 2; 
 317 1; 319 0; 320 0; 321 0; 322 0; 
 323 0; 324 0; 335 0; 337 0; 338 0; 
 340 0; 341 0; 352 0; 353 0; 356 0; 
 357 0; 370 0; 371 0; 373 0; 409 0; 
 410 0; 428 0; 444 0; 482 1; 510 0; 
 519 1; 561 0; 597 0; 

Name: M000688_A186015-101-xxx_NA_638303,06_PRED_MDN35_FAME_Glucose, 2-amino-2-deoxy- (4TMS) MP
Synon: MST N: Glucose, 2-amino-2-deoxy- (4TMS) MP
Synon: RI: 638303,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A186015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000688_D-_correct
Synon: METB N: Glucose, 2-amino-2-deoxy-
Synon: METB CAS: 3416-24-8
Synon: METB KEGG: C00329
Synon: METB InChI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2?,3?,4-,5?,6-/m0/s1
Synon: METB InChIKey: MSWZFWKMSRAUBD-GQNBSWLHSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a45bb796-a05c-492e-8c2c-210bff84eb68.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H45NO5Si4
MW: 467,896
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1305
Num Peaks: 199
 70 16; 71 6; 72 19; 76 23; 77 11; 
 78 1; 79 2; 80 26; 81 3; 82 4; 
 83 2; 84 6; 85 5; 86 6; 87 7; 
 88 8; 89 26; 90 8; 91 3; 92 0; 
 93 1; 95 0; 96 3; 98 4; 99 7; 
 100 36; 101 20; 102 17; 103 70; 104 8; 
 105 4; 108 11; 109 1; 111 2; 112 3; 
 113 5; 114 4; 115 31; 116 64; 117 64; 
 118 18; 119 9; 120 1; 121 1; 122 0; 
 123 0; 124 0; 126 2; 127 3; 128 38; 
 129 31; 130 16; 131 1000; 132 121; 133 79; 
 134 8; 135 4; 137 1; 138 1; 139 0; 
 140 2; 141 3; 142 10; 143 56; 144 91; 
 145 19; 146 7; 150 3; 152 1; 153 0; 
 154 5; 155 2; 156 14; 157 22; 158 7; 
 159 4; 161 1; 162 0; 165 0; 167 0; 
 168 7; 169 5; 170 6; 171 2; 173 11; 
 174 4; 175 2; 176 1; 179 0; 180 1; 
 181 0; 182 5; 183 1; 184 1; 185 1; 
 187 1; 188 8; 189 17; 190 4; 191 37; 
 192 7; 193 3; 196 0; 198 3; 200 2; 
 202 1; 203 6; 204 45; 205 11; 206 4; 
 208 0; 210 0; 212 0; 213 0; 215 1; 
 216 6; 217 22; 218 11; 219 3; 220 1; 
 221 1; 223 0; 224 0; 225 0; 228 1; 
 230 3; 231 7; 232 9; 233 2; 234 1; 
 235 2; 236 0; 241 0; 242 1; 244 2; 
 245 6; 246 4; 247 2; 249 0; 254 1; 
 256 1; 257 3; 258 2; 259 5; 260 1; 
 261 0; 262 0; 265 1; 267 0; 270 0; 
 272 6; 273 1; 274 2; 286 0; 287 0; 
 288 1; 290 2; 292 0; 301 0; 304 1; 
 310 0; 316 0; 318 0; 322 0; 333 0; 
 355 0; 361 0; 362 6; 363 2; 364 1; 
 366 0; 373 0; 377 0; 378 0; 386 0; 
 387 0; 395 0; 399 0; 400 0; 405 0; 
 415 0; 434 0; 452 0; 453 0; 458 0; 
 480 0; 482 0; 490 0; 497 0; 507 0; 
 508 0; 509 0; 523 0; 546 0; 571 0; 
 573 0; 578 0; 586 0; 594 0; 

Name: M001012_A186016-101-xxx_NA_662120,38_TRUE_MDN35_FAME_Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (2TMS)
Synon: MST N: Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (2TMS)
Synon: RI: 662120,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A186016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001012_NA_correct
Synon: METB N: 3-Amino-3-(4-hydroxyphenyl)propanoate
Synon: METB N: 3-amino-3-(4-hydroxyphenyl)propanoic acid
Synon: METB N: 3-amino-3-(4-hydroxyphenyl)propionic acid
Synon: METB N: beta-Tyrosine
Synon: METB N: Propanoic acid, 3-amino-3-(4-hydroxyphenyl)-
Synon: METB KEGG: C04368
Synon: METB InChI: InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
Synon: METB InChIKey: JYPHNHPXFNEZBR-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e404c109-eae9-4b86-9517-2f4ab781b01b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H27NO3Si2
MW: 325,551
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1306
Num Peaks: 114
 70 12; 71 10; 72 37; 76 53; 77 88; 
 79 12; 83 5; 85 11; 87 4; 88 7; 
 89 18; 90 21; 91 90; 92 11; 93 28; 
 94 5; 95 23; 96 7; 101 10; 102 11; 
 103 9; 104 40; 105 25; 106 7; 107 5; 
 109 4; 111 2; 115 12; 116 21; 117 168; 
 118 31; 119 31; 120 17; 121 18; 122 8; 
 123 7; 126 1; 131 9; 132 13; 133 26; 
 134 22; 135 43; 136 14; 146 14; 150 42; 
 151 151; 152 23; 153 6; 160 8; 161 11; 
 162 13; 163 4; 164 18; 165 9; 167 16; 
 168 4; 175 13; 176 10; 177 13; 178 58; 
 179 11; 180 8; 182 1; 188 1; 189 2; 
 191 16; 192 57; 193 21; 194 1000; 195 162; 
 196 49; 197 3; 200 2; 203 7; 206 51; 
 207 85; 208 35; 209 4; 210 3; 220 1; 
 234 3; 236 6; 237 3; 238 3; 239 2; 
 253 1; 255 0; 266 3; 268 5; 280 3; 
 289 1; 296 1; 310 14; 311 3; 324 5; 
 325 46; 326 13; 327 4; 329 1; 330 1; 
 345 1; 347 1; 353 1; 379 1; 422 1; 
 429 0; 487 2; 519 0; 526 0; 541 0; 
 568 1; 570 1; 582 1; 588 0; 

Name: M001013_A186017-101-xxx_NA_610708,25_TRUE_MDN35_FAME_Phenylglycol, 3,4-dihydroxy- (4TMS)
Synon: MST N: Phenylglycol, 3,4-dihydroxy- (4TMS)
Synon: RI: 610708,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A186017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001013_DL-_correct
Synon: METB N: (3,4-dihydroxyphenyl)ethylene glycol
Synon: METB N: 1-(3,4-dihydroxyphenyl)-1,2-ethanediol
Synon: METB N: 2-hydroxy-2-(3,4-dihydroxy)phenylethanol
Synon: METB N: 3,4-dihydroxyphenethyl glycol
Synon: METB N: 3,4-dihydroxyphenylethyl glycol
Synon: METB N: 3,4-dihydroxyphenylethyleneglycol
Synon: METB N: 3,4-Dihydroxyphenylglycol
Synon: METB N: 4-(1,2-dihydroxyethyl)benzene-1,2-diol
Synon: METB N: beta,3,4-trihydroxy phenethyl alcohol
Synon: METB N: DHPG
Synon: METB N: Dihydroxyphenylethylene glycol
Synon: METB N: DL-3-4-Dihydroxyphenyl glycol
Synon: METB N: DL-alpha beta 3,4-Tetrahydroxyphenethyl alcohol
Synon: METB N: DL-alpha,beta,3,4-Tetrahydroxyphenethyl alcohol
Synon: METB N: DOPEG
Synon: METB N: Phenylglycol, 3,4-dihydroxy-
Synon: METB CAS: 28822-73-3
Synon: METB KEGG: C05576
Synon: METB InChI: InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2
Synon: METB InChIKey: MTVWFVDWRVYDOR-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6f980846-f868-4b1f-a869-38930e18a00b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H40O4Si4
MW: 444,861
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1307
Num Peaks: 245
 70 12; 71 17; 77 18; 78 6; 79 2; 
 82 3; 83 14; 84 9; 85 18; 86 6; 
 87 21; 88 26; 89 56; 90 12; 91 43; 
 92 7; 95 4; 96 3; 97 3; 98 2; 
 99 6; 101 13; 102 11; 103 246; 104 26; 
 105 55; 107 12; 109 9; 110 1; 111 4; 
 112 2; 113 6; 114 3; 115 61; 116 12; 
 117 102; 118 18; 119 62; 120 6; 121 11; 
 124 3; 125 3; 127 1; 128 14; 129 19; 
 130 4; 131 202; 132 29; 133 267; 134 25; 
 135 44; 136 12; 137 26; 140 1; 141 2; 
 142 1; 143 9; 144 5; 145 21; 146 5; 
 150 15; 151 12; 152 3; 153 4; 154 3; 
 155 2; 156 2; 159 12; 160 4; 161 38; 
 162 54; 163 37; 164 11; 165 30; 166 9; 
 167 6; 168 3; 169 1; 170 1; 171 2; 
 172 1; 173 6; 174 5; 175 22; 176 10; 
 177 100; 178 30; 179 207; 180 24; 181 23; 
 182 4; 185 2; 186 1; 187 4; 189 14; 
 190 13; 191 134; 192 133; 193 199; 194 30; 
 195 28; 196 5; 197 4; 198 3; 200 1; 
 201 4; 202 2; 203 8; 204 7; 205 47; 
 206 14; 207 204; 208 31; 209 36; 210 9; 
 211 4; 212 2; 213 1; 214 2; 215 2; 
 217 4; 218 2; 219 8; 221 32; 222 10; 
 223 37; 224 8; 225 7; 226 3; 227 1; 
 229 1; 232 2; 233 12; 234 7; 235 30; 
 236 10; 237 50; 238 13; 239 9; 241 4; 
 242 2; 244 2; 245 2; 246 1; 247 3; 
 248 3; 249 39; 250 21; 251 112; 252 28; 
 253 21; 254 6; 255 4; 256 2; 260 1; 
 261 5; 262 2; 263 18; 264 19; 265 174; 
 266 48; 267 169; 268 50; 269 17; 271 2; 
 277 3; 278 3; 279 22; 280 34; 281 343; 
 282 84; 283 41; 289 1; 292 1; 293 4; 
 295 5; 296 6; 297 4; 298 2; 301 2; 
 303 1; 304 1; 306 1; 307 1; 309 3; 
 310 2; 311 3; 312 3; 314 1; 315 2; 
 317 2; 318 3; 320 2; 321 2; 323 3; 
 325 7; 326 5; 327 3; 331 1; 335 2; 
 338 3; 339 14; 340 10; 341 6; 345 1; 
 346 1; 350 1; 353 22; 354 90; 355 1000; 
 356 326; 357 161; 362 2; 364 1; 366 2; 
 367 6; 369 10; 370 6; 373 1; 374 1; 
 381 1; 383 2; 386 1; 392 0; 394 0; 
 395 1; 397 1; 401 0; 409 0; 412 0; 
 425 1; 429 2; 442 2; 443 19; 444 10; 
 445 5; 446 2; 456 3; 457 2; 458 27; 
 459 11; 460 5; 463 1; 468 0; 541 0; 

Name: M001014_A186018-101-xxx_NA_641610,69_TRUE_MDN35_FAME_Anthranilic acid, 3-hydroxy- (3TMS)
Synon: MST N: Anthranilic acid, 3-hydroxy- (3TMS)
Synon: RI: 641610,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A186018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001014_NA_correct
Synon: METB N: 2-amino-3-hydroxybenzoic acid
Synon: METB N: 2-Amino-3-hydroxybenzoic acid
Synon: METB N: 2-Amino-3-hydroxy-benzoic acid
Synon: METB N: 3-hydroxyanthranilic acid
Synon: METB N: 3-Hydroxyanthranilic acid
Synon: METB N: 3-Ohaa
Synon: METB N: 3-Oxyanthranilic acid
Synon: METB N: Anthranilic acid, 3-hydroxy-
Synon: METB CAS: 548-93-6
Synon: METB KEGG: C00632
Synon: METB InChI: InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
Synon: METB InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/91aa463e-ce44-4944-92e4-4123283f6e32.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H31NO3Si3
MW: 369,679
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1308
Num Peaks: 302
 70 23; 71 17; 72 41; 76 29; 77 56; 
 78 22; 79 20; 80 6; 81 12; 82 4; 
 83 42; 84 25; 85 13; 86 12; 87 14; 
 88 7; 89 19; 90 11; 91 35; 92 11; 
 93 34; 94 11; 95 21; 96 6; 97 6; 
 98 7; 99 6; 100 10; 101 7; 102 12; 
 103 42; 104 42; 105 41; 106 45; 107 30; 
 108 14; 109 41; 110 11; 111 6; 112 2; 
 113 4; 114 3; 115 26; 116 18; 117 27; 
 118 17; 119 52; 120 48; 121 26; 122 12; 
 123 10; 124 4; 125 2; 126 1; 127 2; 
 128 5; 129 6; 130 56; 131 67; 132 40; 
 133 143; 134 62; 135 64; 136 154; 137 65; 
 138 14; 139 4; 140 1; 141 3; 142 2; 
 143 7; 144 11; 145 9; 146 19; 150 49; 
 151 15; 152 5; 153 3; 154 2; 155 2; 
 156 2; 157 3; 158 8; 159 12; 160 20; 
 161 12; 162 39; 163 46; 164 155; 165 41; 
 166 14; 167 5; 168 3; 169 2; 170 4; 
 171 2; 172 9; 173 3; 174 23; 175 10; 
 176 136; 177 35; 178 48; 179 24; 180 11; 
 181 7; 182 3; 183 2; 184 3; 185 1; 
 186 3; 187 1; 188 9; 189 23; 190 99; 
 191 150; 192 717; 193 136; 194 52; 195 20; 
 196 8; 197 3; 198 1; 199 1; 200 1; 
 201 1; 202 11; 203 4; 204 22; 205 12; 
 206 53; 207 28; 208 31; 209 13; 210 7; 
 211 30; 212 7; 213 3; 214 1; 215 1; 
 216 3; 217 2; 218 23; 219 9; 220 50; 
 221 21; 222 131; 223 32; 224 19; 225 4; 
 226 2; 227 1; 228 1; 229 1; 230 4; 
 231 3; 232 11; 233 6; 234 12; 235 6; 
 236 23; 237 7; 238 9; 239 4; 240 2; 
 241 1; 242 1; 243 1; 244 1; 245 1; 
 246 13; 247 8; 248 429; 249 123; 250 69; 
 251 18; 252 10; 253 5; 254 4; 255 3; 
 256 3; 257 3; 258 3; 259 3; 260 3; 
 261 1; 262 4; 263 4; 264 167; 265 47; 
 266 98; 267 24; 268 10; 269 2; 270 1; 
 271 0; 272 0; 273 0; 274 1; 275 0; 
 276 2; 277 2; 278 9; 279 7; 280 33; 
 281 55; 282 34; 283 11; 284 4; 285 1; 
 286 1; 287 1; 288 1; 289 1; 290 2; 
 291 2; 292 4; 293 2; 294 4; 295 2; 
 296 6; 297 14; 298 6; 299 3; 300 2; 
 301 2; 302 2; 303 2; 304 3; 305 3; 
 306 4; 307 3; 308 4; 309 3; 310 3; 
 311 2; 312 2; 313 2; 314 2; 315 2; 
 316 2; 317 2; 318 2; 319 2; 320 2; 
 321 2; 322 2; 323 2; 324 2; 325 2; 
 326 2; 327 1; 328 1; 329 1; 330 1; 
 331 1; 332 1; 333 1; 334 1; 335 0; 
 336 1; 337 2; 338 24; 339 32; 340 12; 
 341 4; 342 1; 343 0; 344 0; 345 1; 
 346 1; 347 1; 348 1; 349 1; 350 2; 
 351 3; 352 14; 353 63; 354 1000; 355 397; 
 356 187; 357 46; 358 12; 359 2; 360 1; 
 361 1; 362 1; 363 1; 364 1; 365 0; 
 366 0; 368 3; 369 27; 370 9; 371 4; 
 372 1; 373 0; 375 0; 376 0; 377 0; 
 378 0; 395 0; 

Name: M001015_A186019-101-xxx_NA_648425,38_TRUE_MDN35_FAME_Mandelic acid, 4-hydroxy-3-methoxy- (3TMS)
Synon: MST N: Mandelic acid, 4-hydroxy-3-methoxy- (3TMS)
Synon: RI: 648425,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A186019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186019-101-xxx_
Synon: MST SEL MASS: 297|399|414
Synon: METB: M001015_NA_correct
Synon: METB N: 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
Synon: METB N: 3-methoxy-4-hydroxymandelic acid
Synon: METB N: 4-Hydroxy-3-methoxymandelate (VMA)
Synon: METB N: alpha,4-Dihydroxy-3-methoxybenzeneacetic acid
Synon: METB N: DL-4-Hydroxy-3-methoxymandelic acid
Synon: METB N: hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid
Synon: METB N: Mandelic acid, 4-hydroxy-3-methoxy-
Synon: METB N: vanillylmandelic acid
Synon: METB N: Vanillylmandelic acid
Synon: METB N: Vanilmandelic acid
Synon: METB N: VMA
Synon: METB KEGG: C05584
Synon: METB InChI: InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
Synon: METB InChIKey: CGQCWMIAEPEHNQ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2016cd87-5c65-4701-9625-406c82ea6e4f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H34O5Si3
MW: 414,716
CAS#: 55268-66-1
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1309
Num Peaks: 338
 70 9; 71 10; 72 30; 76 19; 77 34; 
 78 6; 79 13; 80 2; 81 3; 82 2; 
 83 13; 84 3; 85 6; 86 1; 87 7; 
 88 3; 89 55; 90 8; 91 35; 92 13; 
 93 8; 94 1; 95 7; 96 2; 97 2; 
 98 1; 99 4; 100 1; 101 4; 102 5; 
 103 21; 104 10; 105 24; 106 4; 107 18; 
 108 3; 109 6; 110 1; 111 3; 112 1; 
 113 2; 114 1; 115 16; 116 4; 117 23; 
 118 8; 119 25; 120 7; 121 16; 122 3; 
 123 5; 124 1; 125 1; 126 3; 127 1; 
 128 1; 129 3; 130 1; 131 39; 132 8; 
 133 86; 134 15; 135 51; 136 13; 137 24; 
 138 4; 139 1; 140 1; 141 1; 142 0; 
 143 3; 144 1; 145 5; 146 3; 150 12; 
 151 17; 152 3; 153 2; 154 0; 155 1; 
 156 0; 157 1; 158 0; 159 3; 160 2; 
 161 16; 162 12; 163 55; 164 15; 165 34; 
 166 15; 167 5; 168 1; 169 1; 170 0; 
 171 1; 172 0; 173 1; 174 1; 175 5; 
 176 4; 177 31; 178 24; 179 38; 180 12; 
 181 7; 182 2; 183 1; 184 1; 185 1; 
 186 0; 187 1; 188 1; 189 3; 190 3; 
 191 16; 192 38; 193 158; 194 177; 195 40; 
 196 11; 197 3; 198 1; 199 1; 200 1; 
 201 1; 202 1; 203 2; 204 2; 205 6; 
 206 27; 207 33; 208 11; 209 67; 210 13; 
 211 5; 212 1; 213 1; 214 0; 215 0; 
 216 0; 217 1; 218 1; 219 5; 220 2; 
 221 19; 222 10; 223 159; 224 32; 225 12; 
 226 2; 227 1; 228 0; 229 0; 230 0; 
 231 1; 232 0; 233 3; 234 2; 235 6; 
 236 12; 237 35; 238 11; 239 6; 240 2; 
 241 1; 242 0; 243 0; 244 0; 245 0; 
 246 0; 247 1; 248 1; 249 7; 250 4; 
 251 59; 252 29; 253 23; 254 7; 255 3; 
 256 1; 257 1; 258 1; 259 1; 260 1; 
 261 1; 262 1; 263 1; 264 2; 265 23; 
 266 12; 267 104; 268 42; 269 15; 270 4; 
 271 1; 272 1; 273 1; 274 1; 275 1; 
 276 0; 277 0; 278 0; 279 1; 280 2; 
 281 13; 282 8; 283 4; 284 1; 285 1; 
 286 0; 287 0; 288 0; 289 0; 290 0; 
 291 0; 292 1; 293 1; 294 1; 295 9; 
 296 34; 297 1000; 298 305; 299 127; 300 25; 
 301 5; 302 1; 303 1; 304 1; 305 1; 
 306 0; 307 0; 308 1; 309 1; 310 1; 
 311 4; 312 1; 313 1; 314 0; 315 0; 
 316 0; 317 0; 318 0; 319 0; 320 0; 
 321 0; 322 0; 323 3; 324 1; 325 4; 
 326 5; 327 1; 328 0; 329 0; 330 0; 
 331 0; 332 0; 333 0; 334 0; 335 0; 
 336 0; 337 0; 338 0; 339 1; 340 1; 
 341 1; 342 1; 343 0; 344 0; 345 0; 
 346 0; 347 0; 348 0; 349 0; 350 0; 
 351 0; 352 0; 353 0; 354 0; 355 2; 
 356 1; 357 1; 358 0; 359 0; 360 0; 
 361 0; 362 0; 363 0; 364 0; 365 0; 
 366 0; 367 0; 368 0; 369 1; 370 3; 
 371 86; 372 41; 373 19; 374 6; 375 2; 
 376 0; 377 0; 378 0; 379 0; 380 0; 
 381 0; 382 0; 383 0; 384 0; 385 1; 
 386 0; 387 0; 388 0; 389 0; 390 0; 
 391 0; 392 0; 393 0; 394 0; 395 0; 
 396 0; 397 0; 398 2; 399 56; 400 21; 
 401 10; 402 2; 403 1; 404 0; 406 0; 
 411 0; 413 1; 414 16; 415 6; 416 3; 
 417 1; 418 0; 583 0; 

Name: M001016_A186020-101-xxx_NA_676961,38_TRUE_MDN35_FAME_Nicotinuric acid (2TMS)
Synon: MST N: Nicotinuric acid (2TMS)
Synon: RI: 676961,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A186020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186020-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001016_NA_correct
Synon: METB N: N-(Pyridin-3-ylcarbonyl)glycine
Synon: METB N: Nicotinoylglycine
Synon: METB N: Nicotinurate
Synon: METB N: Nicotinuric acid
Synon: METB N: Nicotinylglycine
Synon: METB N: N-nicotinoylglycine
Synon: METB N: N-nicotinylglycine
Synon: METB CAS: 583-08-4
Synon: METB KEGG: C05380
Synon: METB InChI: InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
Synon: METB InChIKey: ZBSGKPYXQINNGF-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/08754647-cf8a-4731-8c75-72ae3be0d80a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H26N2O2Si2
MW: 310,540
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1310
Num Peaks: 254
 70 18; 71 12; 72 63; 76 35; 77 47; 
 78 359; 79 39; 80 6; 81 3; 82 3; 
 83 6; 84 7; 85 6; 86 42; 87 12; 
 88 13; 89 9; 90 20; 91 25; 92 58; 
 93 11; 94 4; 95 4; 96 2; 97 2; 
 98 2; 99 2; 100 27; 101 19; 102 8; 
 103 22; 104 19; 105 23; 106 1000; 107 97; 
 108 13; 109 3; 110 4; 111 2; 112 1; 
 113 1; 114 1; 115 9; 116 13; 117 76; 
 118 123; 119 25; 120 10; 121 3; 122 6; 
 123 3; 124 2; 125 1; 126 0; 128 1; 
 129 1; 130 8; 131 29; 132 10; 133 77; 
 134 17; 135 14; 136 42; 137 7; 138 5; 
 139 1; 140 1; 141 0; 142 1; 143 1; 
 144 1; 145 14; 146 4; 150 37; 151 143; 
 152 26; 153 9; 154 2; 155 1; 156 1; 
 157 1; 158 2; 159 1; 160 2; 161 4; 
 162 11; 163 21; 164 21; 165 40; 166 8; 
 167 2; 168 1; 169 0; 170 1; 171 0; 
 172 1; 173 1; 174 2; 175 15; 176 4; 
 177 7; 178 25; 179 96; 180 21; 181 6; 
 182 1; 183 0; 184 0; 185 0; 186 0; 
 187 0; 188 0; 189 1; 190 2; 191 39; 
 192 10; 193 50; 194 9; 195 3; 196 1; 
 197 0; 198 0; 199 0; 200 0; 201 0; 
 202 0; 203 1; 204 1; 205 37; 206 26; 
 207 838; 208 156; 209 49; 210 7; 211 1; 
 212 1; 213 0; 214 0; 215 0; 216 0; 
 217 0; 218 5; 219 12; 220 3; 221 2; 
 222 3; 223 5; 224 2; 225 1; 226 1; 
 227 0; 228 0; 229 0; 230 0; 231 0; 
 232 0; 233 3; 234 127; 235 28; 236 9; 
 237 6; 238 2; 239 1; 240 0; 241 0; 
 242 0; 243 0; 244 0; 248 0; 249 1; 
 250 0; 251 2; 252 1; 253 0; 254 0; 
 255 0; 257 0; 263 1; 264 1; 265 8; 
 266 3; 267 1; 268 0; 269 0; 270 0; 
 272 0; 273 0; 274 0; 275 0; 276 0; 
 277 0; 278 0; 279 18; 280 7; 281 114; 
 282 44; 283 17; 284 4; 285 1; 286 0; 
 287 0; 288 0; 289 0; 290 0; 291 0; 
 292 0; 293 1; 294 0; 295 0; 296 1; 
 297 0; 298 0; 299 1; 300 1; 301 1; 
 302 0; 303 0; 304 0; 305 0; 306 0; 
 307 1; 308 1; 309 91; 310 25; 311 10; 
 312 2; 313 0; 314 0; 315 0; 317 0; 
 319 0; 320 0; 321 0; 322 2; 323 62; 
 324 42; 325 14; 326 4; 327 1; 328 0; 
 329 0; 330 0; 331 0; 332 0; 333 0; 
 334 0; 346 0; 347 0; 348 0; 364 0; 
 365 0; 366 0; 367 0; 397 0; 

Name: M001017_A186021-101-xxx_NA_701511,69_TRUE_MDN35_FAME_Indole, 5-cyano- (1TMS)
Synon: MST N: Indole, 5-cyano- (1TMS)
Synon: RI: 701511,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A186021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186021-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001017_DL-_correct
Synon: METB N: 1H-Indole-5-carbonitrile
Synon: METB N: 5-Cyanoindole
Synon: METB N: Indole, 5-cyano-
Synon: METB CAS: 15861-24-2
Synon: METB KEGG: C05574
Synon: METB InChI: InChI=1S/C9H6N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H
Synon: METB InChIKey: YHYLDEVWYOFIJK-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a9ae0700-c465-40ff-85f5-7685cf587c00.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H14N2Si
MW: 214,339
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1311
Num Peaks: 170
 70 46; 71 26; 72 75; 76 46; 77 80; 
 78 33; 79 24; 80 10; 81 5; 82 4; 
 83 12; 84 56; 85 19; 86 45; 87 109; 
 88 136; 89 77; 90 34; 91 48; 92 35; 
 93 16; 94 14; 95 5; 96 2; 97 2; 
 98 10; 99 19; 100 25; 101 47; 102 37; 
 103 40; 104 22; 105 19; 106 8; 107 4; 
 108 2; 109 1; 110 1; 111 4; 112 8; 
 113 28; 114 387; 115 122; 116 44; 117 57; 
 118 22; 119 13; 120 5; 121 2; 122 1; 
 123 1; 124 1; 125 1; 126 6; 127 15; 
 128 48; 129 27; 130 80; 131 28; 132 11; 
 133 3; 134 2; 135 1; 136 0; 137 0; 
 138 1; 139 3; 140 26; 141 251; 142 255; 
 143 69; 144 78; 145 31; 146 13; 150 0; 
 151 0; 152 1; 153 7; 154 20; 155 78; 
 156 70; 157 57; 158 42; 159 49; 160 10; 
 161 3; 162 1; 163 0; 164 0; 165 0; 
 166 1; 167 4; 168 19; 169 108; 170 84; 
 171 76; 172 48; 173 28; 174 7; 175 2; 
 176 0; 177 0; 178 0; 179 1; 180 1; 
 181 43; 182 14; 183 17; 184 15; 185 28; 
 186 9; 187 3; 188 2; 189 1; 190 0; 
 191 0; 192 0; 193 1; 194 2; 195 18; 
 196 5; 197 24; 198 12; 199 794; 200 154; 
 201 43; 202 5; 203 1; 204 0; 205 1; 
 206 1; 207 1; 208 1; 209 3; 210 1; 
 211 5; 212 4; 213 32; 214 1000; 215 212; 
 216 59; 217 7; 218 1; 219 0; 229 0; 
 230 0; 231 0; 232 0; 233 0; 243 0; 
 244 0; 256 0; 257 0; 258 0; 259 0; 
 288 0; 493 0; 509 0; 515 0; 524 0; 
 532 0; 550 0; 553 0; 554 0; 558 0; 
 588 0; 591 0; 594 0; 595 0; 599 0; 

Name: M001018_A186022-101-xxx_NA_681387,31_TRUE_MDN35_FAME_Adipamide (2TMS)
Synon: MST N: Adipamide (2TMS)
Synon: RI: 681387,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A186022-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186022-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001018_NA_correct
Synon: METB N: Adipamide
Synon: METB InChI: InChI=1S/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)
Synon: METB InChIKey: GVNWZKBFMFUVNX-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2a057f7f-6a96-46a7-9dc3-817893c1efcd.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C12H28N2O2Si2
MW: 288,534
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1312
Num Peaks: 184
 70 161; 71 50; 72 361; 76 424; 77 294; 
 78 25; 79 49; 80 39; 81 22; 82 214; 
 83 69; 84 175; 85 89; 86 106; 87 32; 
 88 16; 89 35; 90 58; 91 76; 92 29; 
 93 10; 94 4; 95 6; 96 9; 97 11; 
 98 39; 99 77; 100 447; 101 61; 102 51; 
 103 18; 104 5; 105 7; 106 3; 107 11; 
 108 8; 109 98; 110 34; 111 12; 112 14; 
 113 24; 114 23; 115 146; 116 845; 117 123; 
 118 40; 119 12; 120 4; 121 3; 122 2; 
 123 6; 124 5; 125 4; 126 95; 127 32; 
 128 882; 129 231; 130 245; 131 623; 132 126; 
 133 115; 134 18; 135 10; 136 3; 137 3; 
 138 20; 139 46; 140 61; 141 57; 142 195; 
 143 31; 144 1000; 145 251; 146 67; 150 17; 
 151 8; 152 3; 153 5; 154 24; 155 17; 
 156 62; 157 209; 158 632; 159 91; 160 28; 
 161 3; 162 1; 163 3; 164 5; 165 134; 
 166 27; 167 8; 168 1; 169 4; 170 11; 
 171 41; 172 46; 173 104; 174 25; 175 6; 
 176 1; 177 0; 179 3; 180 7; 181 103; 
 182 22; 183 563; 184 91; 185 27; 186 5; 
 187 8; 188 12; 189 4; 190 18; 191 3; 
 192 1; 197 3; 198 3; 199 65; 200 13; 
 201 4; 202 2; 203 61; 204 16; 205 6; 
 206 0; 207 0; 211 0; 212 1; 213 1; 
 214 2; 215 1; 216 28; 217 36; 218 8; 
 219 3; 220 1; 221 0; 225 0; 226 0; 
 227 0; 228 0; 229 5; 230 51; 231 11; 
 232 5; 233 1; 235 1; 236 0; 237 0; 
 238 0; 239 1; 240 2; 241 6; 242 2; 
 243 2; 244 1; 245 0; 246 0; 247 0; 
 248 0; 252 0; 253 0; 255 9; 256 12; 
 257 8; 258 2; 259 2; 260 1; 261 0; 
 269 0; 270 4; 271 1; 272 0; 273 43; 
 274 10; 275 4; 276 0; 277 0; 288 16; 
 289 4; 290 1; 291 0; 548 0; 

Name: M000246_A186023-101-xxx_NA_658198,94_TRUE_MDN35_FAME_4-(Methylamino)benzoic acid (2TMS)
Synon: MST N: 4-(Methylamino)benzoic acid (2TMS)
Synon: RI: 658198,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A186023-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186023-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000246_no_correct
Synon: METB N: 4-(Methylamino)benzoic acid
Synon: METB KEGG: C03522
Synon: METB MAPMAN: 4-(Methylamino)benzoate
Synon: METB InChI: InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
Synon: METB InChIKey: ZVIDMSBTYRSMAR-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/940bcbdd-d3f5-4aed-be1e-dfd04122c9bb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H25NO2Si2
MW: 295,525
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1313
Num Peaks: 283
 70 32; 71 17; 72 40; 76 65; 77 222; 
 78 125; 79 67; 80 11; 81 18; 82 8; 
 83 39; 84 35; 85 17; 86 24; 87 11; 
 88 11; 89 24; 90 47; 91 55; 92 23; 
 93 41; 94 20; 95 33; 96 19; 97 11; 
 98 5; 99 4; 100 4; 101 5; 102 33; 
 103 56; 104 241; 105 226; 106 69; 107 43; 
 108 13; 109 18; 110 9; 111 8; 112 6; 
 113 3; 114 3; 115 7; 116 13; 117 56; 
 118 66; 119 66; 120 58; 121 69; 122 18; 
 123 8; 124 3; 125 4; 126 1; 127 2; 
 128 4; 129 3; 130 14; 131 36; 132 1000; 
 133 290; 134 264; 135 72; 136 15; 137 10; 
 138 2; 139 1; 140 6; 141 3; 142 1; 
 143 4; 144 5; 145 8; 146 52; 150 25; 
 151 5; 152 1; 153 1; 154 1; 155 2; 
 156 2; 157 2; 158 3; 159 2; 160 19; 
 161 15; 162 844; 163 166; 164 101; 165 16; 
 166 5; 167 3; 168 1; 169 1; 170 1; 
 171 0; 172 1; 173 1; 174 5; 175 6; 
 176 80; 177 23; 178 22; 179 15; 180 4; 
 181 2; 182 2; 183 1; 184 1; 185 0; 
 186 1; 187 0; 188 2; 189 2; 190 49; 
 191 11; 192 15; 193 10; 194 5; 195 5; 
 196 2; 197 1; 198 0; 199 0; 200 0; 
 201 0; 202 1; 203 1; 204 20; 205 8; 
 206 411; 207 110; 208 36; 209 6; 210 2; 
 211 1; 212 1; 213 1; 214 1; 215 0; 
 216 1; 217 0; 218 2; 219 1; 220 77; 
 221 26; 222 19; 223 7; 224 2; 225 1; 
 226 1; 227 0; 228 0; 229 0; 230 0; 
 231 1; 232 1; 233 1; 234 6; 235 4; 
 236 287; 237 67; 238 25; 239 4; 242 0; 
 243 0; 244 0; 246 0; 248 1; 249 0; 
 250 5; 251 3; 252 2; 253 1; 254 1; 
 255 1; 256 1; 257 1; 258 1; 259 1; 
 260 1; 261 1; 262 1; 263 1; 264 5; 
 265 2; 266 2; 267 1; 268 1; 269 1; 
 270 1; 271 0; 272 0; 276 0; 277 0; 
 278 2; 279 3; 280 359; 281 94; 282 34; 
 283 6; 284 1; 285 1; 286 1; 287 2; 
 288 2; 289 2; 290 2; 291 2; 292 1; 
 293 1; 294 6; 295 383; 296 99; 297 39; 
 298 7; 299 1; 300 0; 301 0; 302 0; 
 303 0; 314 0; 315 0; 316 0; 317 0; 
 318 0; 332 0; 333 0; 334 0; 347 0; 
 348 0; 411 0; 425 0; 427 0; 428 0; 
 431 0; 444 0; 445 0; 463 0; 465 0; 
 466 0; 469 0; 480 0; 481 0; 483 0; 
 484 0; 486 0; 487 0; 495 0; 496 0; 
 499 0; 502 0; 503 0; 505 0; 508 0; 
 509 0; 520 0; 522 0; 523 0; 527 0; 
 529 0; 531 0; 541 0; 544 0; 551 0; 
 552 0; 555 0; 557 0; 559 0; 560 0; 
 563 0; 568 0; 574 0; 575 0; 576 0; 
 578 0; 581 0; 582 0; 583 0; 584 0; 
 594 0; 597 0; 600 0; 

Name: M000000_A186025-101-xxx_NA_639490,5_PRED_MDN35_FAME_NA_236_163_107_81
Synon: MST N: NA_236_163_107_81
Synon: RI: 639490,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A186025-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186025-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5d4389eb-7db1-4d1f-893d-f19d0576f4e3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1314
Num Peaks: 417
 70 34; 71 17; 72 10; 76 18; 77 392; 
 78 100; 79 811; 80 87; 81 925; 82 97; 
 83 111; 84 17; 85 25; 86 4; 87 82; 
 88 7; 89 21; 90 7; 91 776; 92 146; 
 93 852; 94 328; 95 393; 96 39; 97 15; 
 98 6; 99 9; 100 7; 101 14; 102 10; 
 103 43; 104 14; 105 683; 106 468; 107 1000; 
 108 177; 109 88; 110 7; 111 6; 113 7; 
 114 3; 115 51; 116 23; 117 62; 118 21; 
 119 318; 120 377; 121 593; 122 70; 123 19; 
 124 17; 125 17; 126 4; 127 10; 128 23; 
 129 20; 130 13; 131 23; 132 11; 133 158; 
 134 117; 135 130; 136 24; 138 3; 139 8; 
 140 5; 141 7; 142 3; 143 0; 144 3; 
 145 15; 146 13; 151 2; 152 3; 153 5; 
 154 4; 155 2; 156 2; 157 1; 158 0; 
 160 0; 162 397; 163 947; 164 102; 165 14; 
 166 3; 167 4; 168 2; 169 1; 170 0; 
 171 1; 173 1; 174 2; 175 14; 176 2; 
 177 3; 178 1; 179 4; 180 17; 181 2; 
 182 0; 183 0; 184 0; 185 2; 189 1; 
 190 2; 191 3; 192 0; 193 0; 194 1; 
 195 2; 197 0; 200 0; 201 3; 203 3; 
 204 0; 205 0; 206 0; 207 3; 211 0; 
 212 0; 215 0; 216 2; 217 1; 218 2; 
 219 2; 220 0; 221 2; 222 0; 223 0; 
 224 1; 225 0; 228 0; 232 0; 234 2; 
 235 0; 236 43; 237 6; 238 1; 241 0; 
 242 0; 244 0; 246 0; 248 0; 249 0; 
 250 0; 252 0; 254 0; 255 0; 256 0; 
 257 0; 258 0; 259 0; 260 0; 264 0; 
 265 0; 267 0; 269 0; 270 0; 271 0; 
 272 0; 274 0; 276 0; 277 0; 278 0; 
 280 0; 281 0; 282 0; 285 0; 286 0; 
 288 0; 290 0; 293 0; 294 0; 295 0; 
 296 0; 297 0; 298 0; 301 0; 302 0; 
 303 0; 304 0; 306 0; 308 0; 309 0; 
 310 0; 311 0; 312 0; 313 0; 315 0; 
 316 0; 319 0; 320 0; 321 0; 322 0; 
 323 0; 325 0; 326 0; 327 0; 328 0; 
 329 0; 330 0; 331 0; 332 0; 333 0; 
 334 0; 336 0; 337 0; 341 0; 342 0; 
 344 0; 346 0; 347 0; 349 0; 350 0; 
 351 0; 352 0; 353 0; 354 0; 355 0; 
 356 0; 357 0; 359 0; 360 0; 361 0; 
 362 0; 363 0; 364 0; 365 0; 366 0; 
 367 0; 369 0; 370 0; 371 0; 372 0; 
 373 0; 375 0; 376 0; 377 0; 379 0; 
 380 0; 382 0; 383 0; 384 0; 387 0; 
 388 0; 389 0; 390 0; 391 0; 393 0; 
 394 0; 395 0; 396 0; 397 0; 398 0; 
 399 0; 400 0; 401 0; 402 0; 403 0; 
 406 0; 407 0; 408 0; 409 0; 410 0; 
 411 0; 412 0; 413 0; 414 0; 415 0; 
 417 0; 418 0; 419 0; 420 0; 421 0; 
 423 0; 424 0; 426 0; 428 0; 429 0; 
 430 0; 431 0; 433 0; 434 0; 436 0; 
 437 0; 439 0; 440 0; 442 0; 443 0; 
 444 0; 445 0; 446 0; 447 0; 449 0; 
 450 0; 451 0; 452 0; 453 0; 454 0; 
 456 0; 457 0; 458 0; 459 0; 460 0; 
 461 0; 462 0; 463 0; 465 0; 466 0; 
 467 0; 468 0; 469 0; 470 0; 471 0; 
 472 0; 473 0; 474 0; 475 0; 476 0; 
 479 0; 480 0; 481 0; 482 0; 483 0; 
 484 0; 487 0; 488 0; 489 0; 491 0; 
 492 0; 493 0; 494 0; 496 0; 497 0; 
 498 0; 499 0; 500 0; 501 0; 502 0; 
 503 0; 504 0; 505 0; 506 0; 507 0; 
 508 0; 509 0; 510 0; 511 0; 512 0; 
 514 0; 516 0; 518 0; 519 0; 520 0; 
 521 0; 522 0; 523 0; 524 0; 526 0; 
 530 0; 531 0; 532 0; 533 0; 534 0; 
 536 0; 537 0; 538 0; 539 0; 540 0; 
 541 0; 542 0; 543 0; 544 0; 545 0; 
 546 0; 548 0; 549 0; 550 0; 551 0; 
 552 0; 553 0; 554 0; 556 0; 557 0; 
 558 0; 560 0; 561 0; 562 0; 564 0; 
 565 0; 566 0; 567 0; 568 0; 569 0; 
 571 0; 572 0; 573 0; 574 0; 575 0; 
 577 0; 578 0; 582 0; 583 0; 584 0; 
 585 0; 586 0; 587 0; 589 0; 590 0; 
 593 0; 594 0; 595 0; 596 0; 597 0; 
 598 0; 600 0; 

Name: M000000_A186026-101-xxx_NA_636271,38_PRED_MDN35_FAME_NA186026
Synon: MST N: NA186026
Synon: RI: 636271,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A186026-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186026-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/01d0f4b0-4395-4c24-aa94-7b91f66b0fcc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1315
Num Peaks: 328
 70 676; 71 52; 72 58; 76 13; 77 14; 
 78 13; 79 8; 80 27; 81 30; 82 28; 
 83 33; 84 47; 85 25; 86 73; 87 9; 
 88 4; 89 4; 90 5; 91 7; 92 11; 
 93 6; 94 28; 95 25; 96 31; 97 52; 
 98 44; 99 27; 100 100; 101 17; 102 11; 
 103 10; 104 3; 105 26; 106 12; 107 13; 
 108 23; 109 21; 110 50; 111 14; 112 14; 
 113 13; 114 8; 115 5; 116 20; 117 12; 
 118 6; 119 25; 120 4; 121 6; 122 60; 
 123 11; 125 19; 126 24; 127 8; 128 35; 
 129 33; 130 6; 131 6; 132 1; 133 1; 
 134 3; 135 21; 136 47; 137 54; 138 82; 
 139 16; 140 24; 141 16; 142 96; 143 18; 
 144 61; 145 7; 146 3; 150 3; 151 5; 
 152 18; 153 24; 154 77; 155 30; 156 195; 
 157 31; 158 26; 159 14; 160 2; 161 1; 
 162 1; 163 25; 164 4; 165 4; 166 11; 
 167 25; 168 27; 169 78; 170 243; 171 101; 
 172 21; 173 5; 174 13; 175 2; 176 1; 
 177 5; 178 1; 179 4; 180 6; 181 25; 
 182 17; 183 32; 184 141; 185 69; 186 47; 
 187 8; 188 2; 189 1; 190 0; 191 3; 
 192 2; 193 7; 194 3; 195 7; 196 46; 
 197 176; 198 101; 199 29; 200 6; 201 1; 
 202 0; 203 1; 204 0; 205 0; 206 1; 
 207 4; 208 4; 209 171; 210 37; 211 90; 
 212 86; 213 25; 214 6; 215 2; 216 1; 
 218 1; 219 1; 220 1; 221 2; 222 1; 
 223 5; 224 8; 225 253; 226 1000; 227 195; 
 228 59; 229 6; 230 1; 231 0; 233 1; 
 234 0; 235 1; 236 1; 237 4; 238 2; 
 239 5; 240 8; 241 9; 242 2; 244 1; 
 247 0; 249 0; 250 0; 251 6; 252 3; 
 253 233; 254 52; 255 15; 256 2; 257 2; 
 258 0; 259 0; 260 0; 261 0; 262 0; 
 263 0; 264 0; 265 3; 266 1; 267 107; 
 268 22; 269 7; 270 1; 271 1; 272 0; 
 275 0; 278 0; 280 1; 281 3; 282 22; 
 283 5; 284 1; 293 0; 296 0; 298 0; 
 299 3; 300 1; 301 0; 302 0; 312 0; 
 313 4; 314 9; 316 1; 323 0; 325 0; 
 327 1; 328 0; 329 0; 330 0; 332 0; 
 333 0; 334 0; 339 0; 343 0; 344 0; 
 347 1; 348 0; 353 0; 354 0; 355 1; 
 359 0; 362 0; 363 0; 370 0; 372 0; 
 373 0; 378 0; 380 0; 383 0; 384 0; 
 387 0; 388 0; 390 0; 391 0; 392 0; 
 400 0; 404 0; 407 0; 408 0; 412 0; 
 413 0; 414 0; 415 0; 417 0; 419 0; 
 426 0; 427 0; 428 0; 429 0; 430 0; 
 433 0; 434 0; 436 0; 437 0; 443 0; 
 444 0; 445 0; 447 0; 448 0; 449 0; 
 451 0; 455 0; 458 0; 459 0; 460 0; 
 464 0; 466 0; 469 0; 471 0; 473 0; 
 479 0; 480 0; 485 0; 489 0; 495 0; 
 497 0; 499 0; 502 0; 504 0; 508 0; 
 509 0; 513 0; 514 0; 517 0; 519 0; 
 520 0; 524 0; 528 0; 530 0; 532 0; 
 534 0; 539 0; 540 0; 542 0; 545 0; 
 546 0; 548 0; 549 0; 550 0; 551 0; 
 552 0; 555 0; 556 0; 560 0; 561 0; 
 563 0; 564 0; 565 0; 566 0; 567 0; 
 569 0; 570 0; 571 0; 572 0; 576 0; 
 577 0; 579 0; 582 0; 585 0; 586 0; 
 588 0; 598 0; 600 0; 

Name: M000000_A186027-101-xxx_NA_638148,94_PRED_MDN35_FAME_NA186027
Synon: MST N: NA186027
Synon: RI: 638148,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A186027-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186027-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a3c207ed-7fb5-41b7-a636-653f790bf138.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1316
Num Peaks: 225
 70 744; 71 65; 72 72; 76 19; 77 20; 
 78 15; 79 10; 80 97; 81 38; 82 37; 
 83 33; 84 46; 85 30; 86 71; 87 10; 
 88 6; 89 4; 90 4; 91 8; 92 11; 
 93 10; 94 33; 95 35; 96 165; 97 50; 
 98 49; 99 41; 100 108; 101 22; 102 37; 
 103 7; 104 5; 105 26; 106 13; 107 12; 
 108 19; 109 25; 110 13; 111 13; 112 51; 
 113 20; 114 19; 115 35; 116 38; 117 9; 
 118 7; 119 5; 120 4; 121 35; 122 67; 
 123 15; 124 172; 125 37; 126 56; 127 14; 
 128 32; 129 33; 130 10; 131 16; 132 5; 
 133 3; 134 3; 135 8; 136 67; 137 79; 
 138 20; 139 22; 140 35; 141 25; 142 321; 
 143 53; 144 34; 145 5; 146 2; 150 9; 
 151 8; 152 21; 153 25; 154 149; 155 50; 
 156 242; 157 61; 158 32; 159 6; 160 2; 
 161 1; 162 1; 163 9; 164 3; 165 9; 
 166 17; 167 26; 168 33; 169 82; 170 262; 
 171 119; 172 30; 173 6; 174 2; 175 1; 
 176 1; 177 3; 178 2; 179 5; 180 7; 
 181 26; 182 18; 183 56; 184 168; 185 156; 
 186 75; 187 15; 188 5; 189 1; 190 1; 
 191 2; 192 2; 193 14; 194 6; 195 20; 
 196 24; 197 138; 198 77; 199 25; 200 6; 
 201 1; 202 1; 203 2; 204 1; 205 1; 
 206 1; 207 3; 208 3; 209 188; 210 44; 
 211 162; 212 94; 213 26; 214 6; 215 2; 
 216 2; 218 1; 219 1; 220 1; 221 3; 
 222 4; 223 35; 224 14; 225 185; 226 1000; 
 227 206; 228 65; 229 9; 230 2; 231 1; 
 232 1; 233 1; 234 1; 235 2; 236 1; 
 237 10; 238 7; 239 696; 240 144; 241 49; 
 242 7; 244 1; 245 1; 246 1; 247 1; 
 248 1; 249 1; 250 1; 251 2; 252 1; 
 255 1; 256 1; 258 5; 259 2; 260 1; 
 261 0; 263 0; 264 0; 265 3; 266 1; 
 267 121; 268 27; 269 9; 270 2; 272 1; 
 273 1; 274 0; 280 1; 281 3; 282 39; 
 283 9; 284 3; 286 3; 287 1; 288 0; 
 289 0; 297 1; 298 1; 303 0; 304 0; 
 311 0; 312 0; 313 6; 321 0; 322 0; 
 341 2; 342 1; 343 0; 350 0; 356 1; 
 357 0; 410 0; 450 0; 477 0; 500 0; 
 525 0; 537 0; 565 0; 592 0; 599 0; 

Name: M000000_A186028-101-xxx_NA_636094,31_PRED_MDN35_FAME_Pyridoxamine_2TMS
Synon: MST N: Pyridoxamine_2TMS
Synon: RI: 636094,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A186028-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A186028-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/234f5e59-54ec-4792-8d82-2ec038133b3e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1317
Num Peaks: 174
 70 5; 71 5; 76 35; 77 29; 78 10; 
 79 15; 80 15; 81 5; 82 4; 83 9; 
 84 6; 85 7; 86 4; 87 3; 88 5; 
 89 3; 90 4; 91 11; 92 7; 93 7; 
 94 14; 95 7; 96 5; 97 9; 98 5; 
 99 5; 100 6; 101 2; 102 3; 103 6; 
 104 11; 105 9; 106 17; 107 5; 108 6; 
 109 6; 110 5; 111 4; 112 3; 113 1; 
 114 1; 115 3; 116 3; 117 7; 118 7; 
 119 8; 120 8; 121 12; 122 8; 123 9; 
 124 14; 125 3; 126 2; 127 1; 128 2; 
 129 2; 130 4; 131 15; 132 11; 133 28; 
 134 11; 135 8; 136 8; 137 6; 138 4; 
 139 3; 140 2; 141 1; 143 1; 144 1; 
 145 3; 146 4; 150 16; 151 8; 152 5; 
 153 2; 154 1; 155 1; 157 1; 158 1; 
 159 2; 160 3; 161 2; 162 8; 163 6; 
 164 22; 165 11; 166 8; 167 2; 168 1; 
 169 1; 170 1; 173 1; 174 3; 175 3; 
 176 12; 177 12; 178 28; 179 23; 180 30; 
 181 13; 182 5; 183 2; 187 1; 188 2; 
 189 5; 190 12; 191 16; 192 55; 193 26; 
 194 17; 195 8; 196 10; 197 4; 202 1; 
 203 2; 204 7; 205 27; 206 55; 207 630; 
 208 138; 209 46; 210 8; 211 2; 212 1; 
 217 1; 219 3; 220 8; 221 39; 222 68; 
 223 42; 224 16; 225 4; 234 1; 235 1; 
 236 4; 237 2; 238 2; 239 1; 248 1; 
 249 1; 250 19; 251 6; 252 70; 253 20; 
 254 8; 255 1; 262 1; 264 6; 265 11; 
 266 10; 267 5; 268 8; 269 2; 270 1; 
 278 3; 279 4; 280 1000; 281 259; 282 118; 
 283 24; 284 6; 285 2; 286 1; 292 1; 
 294 10; 295 347; 296 104; 297 101; 298 24; 
 299 7; 300 2; 309 1; 310 1; 

Name: M000013_A187001-101-xxx_NA_626664,06_TRUE_MDN35_FAME_Asparagine (4TMS) BP2
Synon: MST N: Asparagine (4TMS) BP2
Synon: RI: 626664,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A187001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A187001-101-xxx_
Synon: MST SEL MASS: 188|405|303|202|114
Synon: METB: M000013_DL-_correct
Synon: METB N: (2S)-2,4-diamino-4-oxobutanoic acid
Synon: METB N: (2S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-Aminosuccinic acid 4-amide
Synon: METB N: 2,4-diamino-4-oxobutanoic acid
Synon: METB N: 2-amino-3-carbamoylpropanoic acid
Synon: METB N: 2-Aminosuccinamic acid
Synon: METB N: alpha-aminosuccinamic acid
Synon: METB N: Asn
Synon: METB N: Asparagin
Synon: METB N: asparagina
Synon: METB N: asparagine
Synon: METB N: Asparagine
Synon: METB N: ASPARAGINE
Synon: METB N: Butanoic acid, 2,4-diamino-4-oxo-
Synon: METB N: Hasp
Synon: METB N: L-2-aminosuccinamic acid
Synon: METB N: L-Asparagin
Synon: METB N: L-asparagine
Synon: METB N: L-Asparagine
Synon: METB N: L-Asparagine anhydrous
Synon: METB N: L-Aspartic acid 4-amide|(S)-2-Aminosuccinic acid 4-amide
Synon: METB N: L-aspartic acid beta-amide
Synon: METB N: N
Synon: METB N: Succinamic acid, 2-amino-
Synon: METB CAS: 2058-58-4
Synon: METB KEGG: C00152
Synon: METB MAPMAN: asparagine
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
Synon: METB InChIKey: DCXYFEDJOCDNAF-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000013_L-_preferred
Synon: METB N: (2S)-2,4-diamino-4-oxobutanoic acid
Synon: METB N: (2S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-amino-3-carbamoylpropanoic acid
Synon: METB N: (S)-2-Aminosuccinic acid 4-amide
Synon: METB N: 2,4-diamino-4-oxobutanoic acid
Synon: METB N: 2-amino-3-carbamoylpropanoic acid
Synon: METB N: 2-Aminosuccinamic acid
Synon: METB N: alpha-aminosuccinamic acid
Synon: METB N: Asn
Synon: METB N: Asparagin
Synon: METB N: asparagina
Synon: METB N: asparagine
Synon: METB N: Asparagine
Synon: METB N: ASPARAGINE
Synon: METB N: Butanoic acid, 2,4-diamino-4-oxo-
Synon: METB N: Hasp
Synon: METB N: L-2-aminosuccinamic acid
Synon: METB N: L-Asparagin
Synon: METB N: L-asparagine
Synon: METB N: L-Asparagine
Synon: METB N: L-Asparagine anhydrous
Synon: METB N: L-Aspartic acid 4-amide|(S)-2-Aminosuccinic acid 4-amide
Synon: METB N: L-aspartic acid beta-amide
Synon: METB N: N
Synon: METB N: Succinamic acid, 2-amino-
Synon: METB CAS: 70-47-3
Synon: METB KEGG: C00152
Synon: METB MAPMAN: asparagine
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
Synon: METB InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4378b640-ccfe-4033-bacd-898fc6917746.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H40N2O3Si4
MW: 420,843
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1322
Num Peaks: 53
 72 108; 76 60; 79 268; 80 33; 85 28; 
 100 200; 101 36; 114 218; 115 75; 116 124; 
 117 58; 130 85; 131 114; 132 56; 133 100; 
 141 40; 142 89; 143 44; 146 47; 163 60; 
 172 175; 173 51; 174 69; 188 1000; 189 176; 
 190 129; 191 63; 202 200; 203 41; 204 175; 
 206 62; 213 98; 214 78; 215 130; 216 265; 
 218 133; 225 31; 231 105; 246 44; 262 55; 
 278 52; 287 29; 290 48; 303 82; 304 40; 
 315 40; 316 41; 317 25; 380 11; 405 140; 
 406 65; 407 35; 422 24; 

Name: M000606_A187002-101-xxx_NA_580248,19_TRUE_MDN35_FAME_Fructose (1MEOX) (5TMS) MP
Synon: MST N: Fructose (1MEOX) (5TMS) MP
Synon: RI: 580248,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A187002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A187002-101-xxx_
Synon: MST SEL MASS: 307|217|277|364|335
Synon: METB: M000606_D-_preferred
Synon: METB N: D-(&#8722;)-Fructose
Synon: METB N: D(-)Fructose
Synon: METB N: D-(-)Fructose
Synon: METB N: D-(-)-Fructose
Synon: METB N: D-fructopyranose
Synon: METB N: D-Levulose
Synon: METB N: Fructofuranose
Synon: METB N: Fructose
Synon: METB CAS: 57-48-7
Synon: METB KEGG: C00095
Synon: METB MAPMAN: fructose
Synon: METB InChI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1
Synon: METB InChIKey: LKDRXBCSQODPBY-VRPWFDPXSA-N
Synon: METB CLASS: Sugar (Hexose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7e813079-d1aa-4977-8de4-3440b2643efb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 28 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1323
Num Peaks: 123
 70 7; 71 7; 72 31; 76 7; 82 8; 
 84 29; 85 8; 86 3; 87 11; 88 11; 
 89 109; 90 9; 91 5; 99 6; 100 21; 
 101 26; 102 9; 103 1000; 104 112; 105 51; 
 106 3; 113 10; 114 18; 115 13; 116 10; 
 117 135; 118 16; 119 17; 126 6; 127 4; 
 128 7; 129 88; 130 18; 131 48; 132 8; 
 133 177; 134 22; 135 11; 140 3; 142 11; 
 143 18; 144 5; 145 12; 150 6; 156 4; 
 157 24; 158 7; 159 8; 161 5; 163 21; 
 164 4; 172 50; 173 54; 174 12; 175 18; 
 176 4; 177 12; 180 3; 186 5; 187 3; 
 188 9; 189 103; 190 21; 191 55; 192 10; 
 193 5; 200 4; 201 27; 202 20; 203 12; 
 204 43; 205 78; 206 16; 207 17; 214 8; 
 216 12; 217 710; 218 160; 219 74; 220 11; 
 221 18; 222 4; 230 10; 231 20; 232 6; 
 235 6; 244 11; 245 6; 246 5; 247 5; 
 256 12; 260 8; 261 4; 262 15; 263 24; 
 264 6; 265 4; 276 7; 277 93; 278 28; 
 279 14; 288 7; 291 17; 292 5; 302 6; 
 303 5; 305 7; 307 332; 308 107; 309 54; 
 310 11; 318 7; 319 6; 330 6; 332 5; 
 333 8; 334 10; 335 19; 336 7; 350 5; 
 364 54; 365 17; 366 9; 

Name: M000631_A187003-101-xxx_NA_605986,38_TRUE_MDN35_FAME_Gluconic acid, 2-oxo- (1MEOX) (5TMS) MP
Synon: MST N: Gluconic acid, 2-oxo- (1MEOX) (5TMS) MP
Synon: RI: 605986,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A187003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A187003-101-xxx_
Synon: MST SEL MASS: 349|378|186|201|390
Synon: METB: M000631_DL-_correct
Synon: METB N: 2-dehydro-D-gluconic acid
Synon: METB N: 2-Keto-D-gluconic acid
Synon: METB N: 2-ketogluconic acid
Synon: METB N: 2-Oxogluconic acid
Synon: METB N: D-arabino-hex-2-ulosonic acid
Synon: METB N: Gluconic acid, 2-oxo-
Synon: METB KEGG: C03342
Synon: METB InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)
Synon: METB InChIKey: VBUYCZFBVCCYFD-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hexonic, oxo)
Synon: METB: M000631_D-_preferred
Synon: METB N: 2-dehydro-D-gluconic acid
Synon: METB N: 2-Keto-D-gluconic acid
Synon: METB N: 2-ketogluconic acid
Synon: METB N: 2-Oxogluconic acid
Synon: METB N: D-arabino-hex-2-ulosonic acid
Synon: METB N: Gluconic acid, 2-oxo-
Synon: METB KEGG: C03342
Synon: METB MAPMAN: 2-Oxogluconate
Synon: METB InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1
Synon: METB InChIKey: VBUYCZFBVCCYFD-JJYYJPOSSA-N
Synon: METB CLASS: Acid (Hexonic, oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/06e1db3b-18bc-472a-b9f3-5c51764fea5f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H53NO7Si5
MW: 584,087
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1324
Num Peaks: 222
 70 11; 71 14; 72 59; 76 11; 77 11; 
 78 2; 79 2; 80 3; 81 3; 82 4; 
 83 6; 84 31; 85 17; 86 14; 87 14; 
 88 11; 89 175; 90 15; 91 8; 94 4; 
 96 4; 98 8; 99 10; 100 8; 101 32; 
 102 16; 103 1000; 104 100; 105 48; 106 3; 
 108 2; 111 3; 112 3; 113 17; 114 23; 
 115 11; 116 10; 117 157; 118 17; 119 22; 
 120 3; 121 2; 126 10; 127 4; 128 6; 
 129 89; 130 18; 131 66; 132 11; 133 191; 
 134 26; 135 15; 140 3; 141 3; 142 7; 
 143 19; 144 4; 145 9; 146 3; 150 7; 
 151 3; 152 3; 154 4; 156 3; 157 17; 
 158 8; 159 7; 160 3; 161 5; 163 16; 
 164 3; 165 2; 166 4; 167 2; 168 3; 
 170 3; 172 105; 173 25; 174 12; 175 12; 
 177 11; 178 3; 184 9; 185 3; 186 152; 
 187 37; 188 21; 189 63; 190 18; 191 51; 
 192 11; 193 5; 194 11; 195 3; 196 3; 
 197 2; 198 3; 200 7; 201 163; 202 38; 
 203 23; 204 35; 205 55; 206 12; 207 13; 
 208 3; 209 2; 210 4; 214 14; 215 5; 
 216 10; 217 294; 218 69; 219 35; 220 7; 
 221 17; 222 4; 223 3; 229 3; 230 7; 
 231 6; 232 3; 233 2; 235 17; 236 5; 
 237 3; 240 4; 242 7; 243 2; 244 2; 
 246 5; 247 2; 254 2; 255 2; 256 3; 
 257 2; 258 5; 259 2; 261 4; 262 2; 
 263 2; 265 2; 268 3; 270 2; 271 2; 
 272 2; 274 2; 275 2; 276 21; 277 38; 
 278 18; 279 7; 280 3; 282 2; 283 2; 
 284 6; 285 2; 286 2; 287 2; 288 13; 
 289 6; 290 5; 291 8; 292 4; 293 2; 
 302 2; 303 4; 304 2; 305 3; 306 4; 
 307 46; 308 22; 309 9; 310 3; 314 8; 
 315 4; 316 2; 318 2; 319 2; 320 2; 
 328 2; 329 2; 330 2; 332 2; 333 2; 
 347 2; 348 11; 349 222; 350 100; 351 45; 
 352 12; 353 3; 354 1; 356 2; 357 2; 
 358 2; 359 2; 360 2; 364 2; 365 1; 
 372 2; 373 2; 374 2; 377 3; 378 42; 
 379 17; 380 7; 381 2; 388 2; 389 2; 
 390 7; 391 3; 392 2; 404 2; 432 2; 
 434 2; 436 2; 447 2; 462 2; 478 1; 
 479 1; 568 3; 

Name: M000000_A187004-101-xxx_NA_634915,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 634915,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A187004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A187004-101-xxx_
Synon: MST SEL MASS: 241|431|153|226|267
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f43b785a-ade5-4b5c-b062-e297d0682f45.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1325
Num Peaks: 72
 70 8; 71 7; 72 14; 80 3; 81 9; 
 85 5; 93 4; 95 6; 97 3; 98 11; 
 99 5; 101 12; 115 3; 116 7; 118 3; 
 119 6; 124 4; 125 4; 126 3; 131 16; 
 133 46; 135 5; 138 4; 139 3; 140 3; 
 141 3; 151 8; 153 72; 154 18; 155 6; 
 165 4; 166 5; 167 51; 168 9; 169 109; 
 170 71; 171 13; 179 4; 181 3; 183 6; 
 184 3; 195 8; 197 4; 198 3; 204 15; 
 210 5; 211 10; 212 10; 213 3; 225 4; 
 226 11; 227 6; 239 20; 240 9; 241 1000; 
 242 247; 243 96; 244 13; 267 13; 268 4; 
 269 4; 284 4; 315 6; 341 3; 343 3; 
 356 6; 374 3; 431 18; 432 9; 433 4; 
 446 5; 447 3; 

Name: M000000_A187005-101-xxx_NA_636386,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 636386,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A187005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A187005-101-xxx_
Synon: MST SEL MASS: 275|365|205|247|292
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/76037b46-b962-4873-a9ff-3ff75f8fc503.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1326
Num Peaks: 37
 83 121; 89 413; 99 130; 103 1000; 116 216; 
 117 452; 129 325; 131 617; 133 458; 143 121; 
 157 401; 159 176; 189 123; 191 151; 205 929; 
 206 170; 207 91; 217 827; 218 153; 219 384; 
 220 95; 221 87; 247 355; 261 253; 275 481; 
 276 95; 277 79; 292 348; 293 95; 301 43; 
 305 191; 306 72; 307 119; 331 43; 333 72; 
 345 64; 365 111; 

Name: M000611_A187006-101-xxx_NA_632595,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 632595,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A187006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A187006-101-xxx_
Synon: MST SEL MASS: 260|318|305|247|159
Synon: METB: M000611_L-_preferred
Synon: METB N: Inositol, 2-O-methyl-
Synon: METB N: quebrachitol
Synon: METB N: Quebrachitol
Synon: METB N: Quebrachitol, L-
Synon: METB CAS: 642-38-6
Synon: METB KEGG: C03365
Synon: METB InChI: InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m0/s1
Synon: METB InChIKey: DSCFFEYYQKSRSV-FIZWYUIZSA-N
Synon: METB CLASS: Polyol (Methoxyinositol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/94771e16-57b2-43c5-a2f2-730c570f7e01.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H54O6Si5
MW: 555,088
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1327
Num Peaks: 112
 71 171; 79 233; 81 37; 83 64; 85 25; 
 89 332; 90 20; 91 65; 101 22; 103 283; 
 109 10; 111 25; 116 54; 117 123; 127 20; 
 129 301; 130 65; 131 111; 133 652; 134 72; 
 135 26; 143 221; 144 23; 145 19; 155 58; 
 157 48; 159 373; 160 49; 161 38; 163 114; 
 164 14; 173 90; 177 74; 178 19; 179 17; 
 185 19; 190 18; 191 485; 192 90; 193 43; 
 203 31; 204 195; 205 88; 206 28; 207 211; 
 208 47; 209 28; 217 1000; 218 192; 219 81; 
 221 91; 230 26; 231 40; 233 100; 234 30; 
 235 21; 236 16; 243 49; 245 98; 247 421; 
 248 85; 249 56; 250 15; 260 635; 261 166; 
 262 73; 263 45; 265 207; 266 57; 267 37; 
 271 21; 273 67; 285 44; 291 52; 292 26; 
 293 35; 305 393; 306 112; 307 65; 317 30; 
 318 360; 319 139; 320 68; 321 24; 335 43; 
 336 20; 337 14; 343 68; 344 29; 345 48; 
 346 18; 359 27; 360 15; 361 19; 367 77; 
 368 31; 374 52; 375 72; 376 30; 377 15; 
 393 18; 417 22; 432 62; 433 85; 434 48; 
 435 39; 436 17; 449 90; 450 44; 451 24; 
 452 13; 507 27; 

Name: M000630_A187007-101-xxx_NA_587087,44_TRUE_MDN35_FAME_Sorbose (1MEOX) (5TMS) MP
Synon: MST N: Sorbose (1MEOX) (5TMS) MP
Synon: RI: 587087,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A187007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A187007-101-xxx_
Synon: MST SEL MASS: 307|217|277|364|335
Synon: METB: M000630_L-_rare
Synon: METB N: D-()-Sorbose
Synon: METB N: D-(+)-Sorbose
Synon: METB N: D-sorbopyranose
Synon: METB N: D-Sorbose
Synon: METB N: L-sorbopyranose
Synon: METB N: L-Sorbose
Synon: METB N: L-xylo-Hexulose
Synon: METB N: Sorbose
Synon: METB KEGG: C00247
Synon: METB InChI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1
Synon: METB InChIKey: LKDRXBCSQODPBY-AMVSKUEXSA-N
Synon: METB CLASS: Sugar (Hexose, ketose)
Synon: METB: M000630_D-_preferred
Synon: METB N: D-()-Sorbose
Synon: METB N: D-(+)-Sorbose
Synon: METB N: D-sorbopyranose
Synon: METB N: D-Sorbose
Synon: METB N: L-sorbopyranose
Synon: METB N: L-Sorbose
Synon: METB N: L-xylo-Hexulose
Synon: METB N: Sorbose
Synon: METB CAS: 3615-56-3
Synon: METB KEGG: C00247
Synon: METB InChI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1
Synon: METB InChIKey: LKDRXBCSQODPBY-IANNHFEVSA-N
Synon: METB CLASS: Sugar (Hexose, ketose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5d3fbfc9-0b33-4289-a725-7c83597d30d1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1328
Num Peaks: 157
 76 5; 82 9; 85 13; 86 6; 87 16; 
 88 9; 89 149; 90 13; 91 6; 98 4; 
 99 6; 100 18; 101 32; 102 9; 103 1000; 
 104 96; 105 57; 106 4; 111 3; 113 13; 
 114 63; 115 17; 116 14; 117 136; 118 16; 
 119 21; 120 2; 124 3; 126 6; 127 5; 
 128 8; 129 91; 130 19; 131 49; 132 9; 
 133 142; 134 18; 135 11; 140 3; 141 4; 
 142 14; 143 22; 144 5; 145 13; 146 3; 
 150 7; 151 3; 156 7; 157 32; 158 9; 
 159 7; 160 3; 161 4; 163 23; 164 4; 
 168 5; 170 9; 171 3; 172 30; 173 62; 
 174 18; 175 23; 176 5; 177 9; 180 5; 
 186 5; 187 4; 188 6; 189 118; 190 29; 
 191 64; 192 12; 193 5; 196 5; 198 9; 
 199 2; 200 5; 201 28; 202 25; 203 15; 
 204 61; 205 95; 206 21; 207 16; 208 3; 
 214 9; 215 5; 216 11; 217 884; 218 190; 
 219 83; 220 12; 221 21; 222 4; 228 4; 
 229 7; 230 7; 231 22; 232 6; 233 3; 
 240 5; 242 4; 243 4; 244 13; 245 7; 
 246 5; 247 4; 254 3; 256 8; 257 3; 
 258 3; 260 5; 261 3; 262 54; 263 35; 
 264 10; 265 5; 268 4; 270 5; 272 3; 
 274 3; 275 4; 276 8; 277 90; 278 30; 
 279 14; 280 4; 288 5; 291 10; 292 4; 
 300 4; 302 4; 303 3; 305 9; 306 6; 
 307 402; 308 115; 309 58; 310 11; 311 4; 
 318 6; 319 15; 320 5; 330 5; 332 5; 
 333 10; 334 9; 335 23; 336 19; 337 7; 
 350 8; 364 60; 365 19; 366 9; 376 7; 
 390 9; 554 6; 

Name: M000632_A187008-101-xxx_NA_577900,56_PRED_MDN35_FAME_Allose (1MEOX) (5TMS) MP
Synon: MST N: Allose (1MEOX) (5TMS) MP
Synon: RI: 577900,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A187008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A187008-101-xxx_
Synon: MST SEL MASS: 160|319|229|343|305
Synon: METB: M000632_DL-_correct
Synon: METB N: (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: aldehydo-D-allo-hexose
Synon: METB N: aldehydo-D-allose
Synon: METB N: Allose
Synon: METB N: D-ALLOSE
Synon: METB KEGG: C00198
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2
Synon: METB InChIKey: GZCGUPFRVQAUEE-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: METB: M000632_D-_preferred
Synon: METB N: (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: aldehydo-D-allo-hexose
Synon: METB N: aldehydo-D-allose
Synon: METB N: Allose
Synon: METB N: D-ALLOSE
Synon: METB CAS: 2595-97-3
Synon: METB KEGG: C00198
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1
Synon: METB InChIKey: GZCGUPFRVQAUEE-BGPJRJDNSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/37ac990a-4b2b-41b2-b2c2-48503246348f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1329
Num Peaks: 193
 76 18; 85 22; 86 35; 87 31; 88 28; 
 89 344; 90 31; 91 15; 92 2; 94 2; 
 95 2; 96 4; 97 14; 98 8; 99 26; 
 100 71; 101 98; 102 54; 103 593; 104 61; 
 105 165; 106 16; 107 7; 109 2; 110 7; 
 111 12; 112 9; 113 22; 114 74; 115 44; 
 116 36; 117 560; 118 61; 119 54; 120 6; 
 121 2; 125 3; 126 9; 127 20; 128 24; 
 129 650; 130 112; 131 157; 132 25; 133 346; 
 134 48; 135 29; 136 2; 138 2; 139 2; 
 140 6; 141 11; 142 22; 143 75; 144 14; 
 145 43; 146 10; 150 19; 151 8; 152 4; 
 153 2; 154 6; 155 6; 156 7; 157 456; 
 158 81; 159 34; 160 569; 161 92; 162 27; 
 163 47; 164 7; 165 5; 167 2; 168 7; 
 169 13; 170 11; 171 6; 172 15; 173 21; 
 174 11; 175 25; 176 6; 177 19; 178 5; 
 179 4; 180 5; 181 4; 182 6; 183 2; 
 184 4; 185 4; 186 15; 187 7; 188 6; 
 189 180; 190 49; 191 69; 192 13; 193 7; 
 196 3; 198 3; 200 6; 201 31; 202 9; 
 203 22; 204 147; 205 1000; 206 202; 207 105; 
 208 14; 209 4; 210 8; 214 7; 215 14; 
 216 45; 217 378; 218 82; 219 35; 220 6; 
 221 27; 222 7; 223 5; 227 2; 228 8; 
 229 144; 230 41; 231 56; 232 20; 233 25; 
 234 22; 235 7; 236 3; 237 2; 238 2; 
 239 2; 240 5; 241 4; 242 5; 243 9; 
 244 10; 245 7; 246 15; 247 8; 248 5; 
 249 2; 252 2; 253 2; 254 3; 255 2; 
 256 6; 257 3; 258 2; 259 5; 260 4; 
 261 3; 262 19; 263 6; 264 3; 265 3; 
 268 3; 269 7; 270 3; 274 14; 275 6; 
 276 3; 277 20; 278 9; 279 6; 291 29; 
 292 10; 293 4; 300 5; 302 2; 305 23; 
 306 10; 307 16; 308 4; 318 23; 319 765; 
 320 239; 321 117; 322 25; 323 6; 330 3; 
 331 3; 332 2; 343 7; 344 7; 345 5; 
 346 2; 374 6; 376 8; 

Name: M000332_A187009-101-xxx_NA_637226,5_PRED_MDN35_FAME_Calystegine B4 (1MEOX) (4TMS)
Synon: MST N: Calystegine B4 (1MEOX) (4TMS)
Synon: RI: 637226,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A187009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A187009-101-xxx_
Synon: MST SEL MASS: 167|461|477|167|288
Synon: METB: M000332_NA_preferred
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetraol
Synon: METB N: Calystegine B4
Synon: METB KEGG: C10851
Synon: METB MAPMAN: Calystegine B4
Synon: METB InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5-,6+,7-/m1/s1
Synon: METB InChIKey: FXFBVZOJVHCEDO-XHQAPYKUSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5d0b637c-46c2-465e-acef-2869e7e24706.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C20H48N2O4Si4
MW: 492,949
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1330
Num Peaks: 139
 70 12; 76 12; 80 15; 81 12; 82 12; 
 83 9; 84 18; 85 15; 86 12; 87 9; 
 89 152; 90 15; 91 9; 92 9; 93 27; 
 94 24; 95 146; 96 15; 98 27; 100 198; 
 101 34; 102 46; 103 128; 104 12; 105 15; 
 110 18; 111 12; 112 21; 113 49; 114 82; 
 115 116; 116 40; 117 34; 118 15; 119 24; 
 124 15; 125 34; 126 73; 128 238; 129 76; 
 130 46; 131 49; 132 9; 133 210; 134 24; 
 135 15; 139 30; 140 34; 141 21; 142 43; 
 143 24; 144 34; 145 9; 151 43; 152 34; 
 153 49; 155 412; 156 70; 157 37; 158 107; 
 159 21; 160 12; 163 30; 165 12; 167 1000; 
 168 207; 169 70; 170 15; 172 24; 173 15; 
 174 15; 181 9; 182 52; 183 21; 184 15; 
 185 122; 186 21; 187 12; 188 27; 189 24; 
 190 55; 191 40; 192 15; 193 12; 194 9; 
 197 12; 198 27; 200 18; 202 21; 203 24; 
 204 37; 205 15; 209 24; 214 15; 215 15; 
 216 52; 217 67; 218 15; 221 9; 226 98; 
 227 27; 228 12; 229 82; 230 24; 231 9; 
 240 9; 241 37; 242 18; 243 9; 255 24; 
 256 21; 257 573; 258 125; 259 49; 260 9; 
 267 12; 268 18; 269 9; 272 9; 273 18; 
 281 58; 282 24; 283 12; 288 692; 289 159; 
 290 67; 291 15; 299 37; 300 9; 304 24; 
 305 9; 371 30; 372 12; 387 12; 402 9; 
 461 55; 462 21; 463 12; 492 9; 

Name: M000748_A187010-101-xxx_NA_636157,25_PRED_MDN35_FAME_Pentadecan-1-ol, n- (1TMS)
Synon: MST N: Pentadecan-1-ol, n- (1TMS)
Synon: RI: 636157,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A187010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A187010-101-xxx_
Synon: MST SEL MASS: 285|300|103|89|97
Synon: METB: M000748_n-_preferred
Synon: METB N: Pentadecan-1-ol
Synon: METB N: Pentadecan-1-ol, n-
Synon: METB CAS: 629-76-5
Synon: METB InChI: InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3
Synon: METB InChIKey: REIUXOLGHVXAEO-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Mono, Primary)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d3ee91ce-a71a-49f5-a9f6-1b22aaf3ab5a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H40OSi
MW: 300,596
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1331
Num Peaks: 77
 70 17; 71 48; 72 9; 76 30; 77 24; 
 78 1; 79 3; 80 1; 81 15; 82 14; 
 83 128; 84 17; 85 33; 86 3; 87 10; 
 88 5; 89 97; 90 11; 91 34; 92 3; 
 93 2; 95 11; 96 7; 97 135; 98 17; 
 99 19; 100 2; 101 49; 102 6; 103 183; 
 104 21; 105 9; 109 5; 110 3; 111 61; 
 112 10; 113 10; 114 1; 115 27; 116 4; 
 117 3; 123 2; 124 1; 125 18; 126 4; 
 127 4; 129 18; 130 2; 131 6; 139 5; 
 140 2; 141 2; 143 7; 145 3; 153 2; 
 154 1; 155 1; 157 4; 159 2; 167 2; 
 171 4; 182 3; 185 4; 199 5; 200 1; 
 210 2; 213 4; 227 3; 269 6; 270 2; 
 283 1; 285 1000; 286 285; 287 77; 288 11; 
 289 1; 299 1; 

Name: M000000_A187011-101-xxx_NA_640027,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 640027,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A187011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A187011-101-xxx_
Synon: MST SEL MASS: 149|264|223|167|104
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e6fbf422-a4f5-4fec-9eeb-cb83b93515d7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1332
Num Peaks: 41
 76 370; 77 185; 78 93; 89 185; 93 278; 
 100 185; 104 463; 105 93; 121 185; 123 93; 
 128 93; 132 185; 133 185; 135 185; 145 93; 
 150 648; 151 93; 167 278; 172 185; 174 93; 
 187 93; 189 185; 190 185; 192 93; 203 93; 
 206 370; 223 556; 228 93; 248 93; 264 1000; 
 265 185; 266 93; 273 93; 279 185; 302 185; 
 329 93; 358 93; 415 93; 416 93; 434 93; 
 523 93; 

Name: M000091_A187014-101-xxx_NA_647702,69_TRUE_MDN35_FAME_Homoglutamine (3TMS)
Synon: MST N: Homoglutamine (3TMS)
Synon: RI: 647702,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A187014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A187014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000091_L-_preferred
Synon: METB N: (5-Aminohexanedioic acid 1-mono-amide|e-oxolysine
Synon: METB N: Hexanedioic acid-6-amide, 2-amino-, DL-
Synon: METB N: Hexanedioic acid-6-amide, 2-amino-, L-
Synon: METB N: Homoglutamine
Synon: METB N: Homoglutamine, DL-
Synon: METB N: Homoglutamine, L-
Synon: METB N: L-Homoglutamine
Synon: METB CAS: 5632-90-6
Synon: METB KEGG: not found
Synon: METB MAPMAN: Homoglutamine
Synon: METB InChI: InChI=1S/C6H12N2O3/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1
Synon: METB InChIKey: YZJSUQQZGCHHNQ-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000091_DL-_correct
Synon: METB N: (5-Aminohexanedioic acid 1-mono-amide|e-oxolysine
Synon: METB N: Hexanedioic acid-6-amide, 2-amino-, DL-
Synon: METB N: Hexanedioic acid-6-amide, 2-amino-, L-
Synon: METB N: Homoglutamine
Synon: METB N: Homoglutamine, DL-
Synon: METB N: Homoglutamine, L-
Synon: METB N: L-Homoglutamine
Synon: METB KEGG: not found
Synon: METB InChI: InChI=1S/C6H12N2O3/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H2,8,9)(H,10,11)
Synon: METB InChIKey: YZJSUQQZGCHHNQ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f16f7dd9-267c-4ecc-9064-2691a4528a89.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H36N2O3Si3
MW: 376,715
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1333
Num Peaks: 336
 70 42; 71 20; 72 88; 76 50; 77 43; 
 78 6; 79 7; 80 13; 81 6; 82 16; 
 83 12; 84 39; 85 25; 86 29; 87 13; 
 88 7; 89 10; 90 9; 91 4; 92 3; 
 93 2; 94 3; 95 5; 96 8; 97 35; 
 98 28; 99 14; 100 217; 101 33; 102 24; 
 103 32; 105 5; 106 2; 107 3; 108 7; 
 109 2; 110 5; 111 5; 112 17; 113 11; 
 114 30; 115 131; 116 84; 117 34; 118 10; 
 119 9; 120 2; 121 1; 122 5; 123 1; 
 124 3; 125 3; 126 229; 127 41; 128 1000; 
 129 136; 130 70; 131 78; 132 69; 133 76; 
 134 15; 135 8; 136 2; 137 2; 138 4; 
 139 4; 140 10; 141 8; 142 41; 143 10; 
 144 456; 145 64; 146 28; 150 5; 151 4; 
 152 7; 153 8; 154 49; 155 23; 156 35; 
 157 8; 158 10; 159 18; 160 5; 161 3; 
 162 2; 163 4; 164 2; 165 1; 166 1; 
 167 4; 168 14; 169 136; 170 774; 171 127; 
 172 46; 173 7; 174 15; 175 3; 176 2; 
 177 2; 178 1; 179 3; 180 3; 181 12; 
 182 17; 183 3; 184 2; 185 2; 186 3; 
 187 5; 188 10; 189 4; 190 6; 191 3; 
 192 1; 193 1; 194 1; 195 1; 196 3; 
 197 3; 198 2; 199 2; 200 24; 201 6; 
 202 32; 203 12; 204 11; 205 3; 206 2; 
 207 1; 208 1; 209 1; 210 1; 211 1; 
 212 1; 213 2; 214 2; 215 3; 216 43; 
 217 13; 218 44; 219 12; 220 5; 221 6; 
 222 2; 223 1; 224 1; 225 2; 226 2; 
 227 2; 228 4; 229 3; 230 5; 231 3; 
 232 6; 233 4; 234 2; 235 1; 236 1; 
 237 1; 238 1; 239 1; 240 2; 241 5; 
 242 4; 243 20; 244 14; 245 13; 246 5; 
 247 2; 248 1; 249 1; 250 0; 251 1; 
 252 0; 253 2; 254 8; 255 3; 256 2; 
 257 1; 258 5; 259 147; 260 35; 261 14; 
 262 3; 263 1; 264 1; 265 0; 266 0; 
 267 0; 268 0; 269 3; 270 1; 271 14; 
 272 6; 273 2; 274 1; 275 1; 276 1; 
 277 1; 278 1; 279 1; 280 0; 281 0; 
 282 0; 283 0; 284 0; 285 1; 286 11; 
 287 15; 288 5; 289 2; 290 1; 291 1; 
 292 1; 293 1; 294 0; 295 0; 296 0; 
 297 0; 304 0; 305 0; 306 0; 307 0; 
 308 0; 309 0; 310 0; 311 0; 312 0; 
 313 0; 314 0; 315 1; 316 1; 317 1; 
 318 0; 320 0; 321 0; 322 0; 323 0; 
 324 0; 325 0; 326 0; 327 0; 328 0; 
 329 0; 330 0; 331 0; 332 0; 333 1; 
 334 1; 335 0; 336 0; 337 0; 338 0; 
 339 0; 340 0; 341 0; 342 0; 343 5; 
 344 3; 345 1; 346 1; 347 0; 353 0; 
 355 0; 356 0; 357 0; 358 3; 359 1; 
 360 1; 361 15; 362 6; 363 3; 364 1; 
 365 0; 366 0; 368 0; 371 0; 375 1; 
 376 11; 377 4; 378 2; 379 1; 380 0; 
 381 0; 382 0; 383 0; 384 0; 386 0; 
 396 0; 399 0; 400 0; 401 0; 402 0; 
 403 0; 417 0; 418 0; 419 0; 420 0; 
 421 0; 424 0; 435 0; 436 0; 437 0; 
 438 0; 439 0; 442 0; 457 0; 458 0; 
 459 0; 477 0; 478 0; 484 0; 493 0; 
 498 0; 501 0; 502 0; 505 0; 514 0; 
 517 0; 523 0; 527 0; 536 0; 539 0; 
 540 0; 543 0; 560 0; 561 0; 568 0; 
 582 0; 583 0; 584 0; 588 0; 596 0; 
 597 0; 

Name: M000995_A187015-101-xxx_NA_664969,94_TRUE_MDN35_FAME_Lactic acid, 3-imidazole- (3TMS)
Synon: MST N: Lactic acid, 3-imidazole- (3TMS)
Synon: RI: 664969,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A187015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A187015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000995_NA_correct
Synon: METB N: Lactic acid, 3-imidazole-
Synon: METB InChI: InChI=1S/C6H8N2O3/c1-6(11,5(9)10)8-3-2-7-4-8/h2-4,11H,1H3,(H,9,10)
Synon: METB InChIKey: WEPAUZJHOANAKV-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/927f8660-69cd-4d42-9ec3-7cf7c30a6c6b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H32N2O3Si3
MW: 372,683
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1334
Num Peaks: 260
 70 31; 71 19; 72 59; 76 15; 77 26; 
 78 4; 79 7; 80 9; 81 30; 82 9; 
 83 22; 84 53; 85 23; 86 8; 87 9; 
 88 1; 89 3; 90 0; 91 1; 92 4; 
 93 11; 94 5; 95 6; 96 6; 97 8; 
 98 20; 99 10; 100 9; 101 10; 102 46; 
 103 22; 104 4; 105 7; 106 3; 107 4; 
 108 3; 109 3; 110 7; 111 11; 112 14; 
 113 9; 114 3; 115 11; 116 4; 117 17; 
 118 3; 119 10; 120 5; 121 16; 122 3; 
 123 2; 124 13; 125 9; 126 10; 127 4; 
 128 3; 129 4; 130 25; 131 48; 132 10; 
 133 67; 134 9; 135 9; 136 3; 137 7; 
 138 4; 139 7; 140 7; 141 3; 142 3; 
 143 3; 144 2; 145 2; 146 1; 150 4; 
 151 22; 152 7; 153 1000; 154 162; 155 50; 
 156 8; 157 3; 158 3; 159 2; 160 1; 
 161 1; 162 0; 163 3; 164 1; 165 19; 
 166 16; 167 70; 168 12; 169 6; 170 4; 
 171 2; 172 2; 173 1; 174 0; 175 3; 
 176 0; 177 1; 178 0; 179 4; 180 29; 
 181 11; 182 7; 183 35; 184 12; 185 4; 
 186 1; 187 0; 189 1; 190 9; 191 5; 
 192 2; 193 10; 194 3; 195 6; 196 2; 
 197 3; 198 3; 199 2; 200 1; 201 0; 
 202 0; 203 0; 204 6; 205 2; 206 2; 
 207 2; 208 1; 209 1; 210 11; 211 12; 
 212 4; 213 3; 214 1; 215 1; 216 0; 
 217 1; 218 0; 219 3; 220 1; 221 1; 
 222 0; 223 4; 224 1; 225 9; 226 26; 
 227 29; 228 8; 229 3; 230 1; 231 0; 
 232 0; 233 0; 234 0; 235 0; 236 0; 
 237 9; 238 3; 239 67; 240 17; 241 12; 
 242 2; 243 1; 244 0; 245 0; 246 1; 
 247 0; 248 1; 249 0; 250 0; 251 0; 
 252 0; 253 6; 254 6; 255 489; 256 118; 
 257 50; 258 8; 259 2; 260 0; 261 0; 
 266 0; 267 54; 268 14; 269 6; 270 1; 
 271 1; 272 0; 273 0; 274 1; 275 0; 
 276 0; 277 0; 281 3; 282 103; 283 28; 
 284 11; 285 4; 286 1; 287 0; 288 0; 
 289 0; 290 0; 292 21; 293 6; 294 2; 
 299 1; 300 1; 301 1; 302 1; 303 0; 
 304 0; 312 0; 313 15; 314 5; 315 3; 
 316 1; 317 0; 318 0; 319 0; 327 3; 
 328 2; 329 39; 330 16; 331 7; 332 2; 
 333 1; 334 0; 335 0; 343 0; 344 0; 
 346 0; 347 0; 348 0; 349 0; 350 0; 
 351 0; 356 2; 357 51; 358 17; 359 8; 
 360 2; 361 0; 371 1; 372 7; 373 2; 
 374 1; 375 0; 378 0; 383 0; 385 0; 
 415 0; 431 0; 529 0; 551 0; 568 0; 

Name: M001005_A187016-101-xxx_NA_659113,81_TRUE_MDN35_FAME_Pyridoxal (1MEOX) (2TMS) MP
Synon: MST N: Pyridoxal (1MEOX) (2TMS) MP
Synon: RI: 659113,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A187016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A187016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001005_NA_correct
Synon: METB N: 3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE
Synon: METB N: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
Synon: METB N: pyridoxal
Synon: METB N: Pyridoxal
Synon: METB N: pyridoxaldehyde
Synon: METB KEGG: C00250
Synon: METB InChI: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
Synon: METB InChIKey: RADKZDMFGJYCBB-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cf4c6226-8753-40b2-9fd1-b204c9b334bc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H28N2O3Si2
MW: 340,566
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1335
Num Peaks: 266
 70 37; 71 25; 72 66; 76 88; 77 118; 
 78 56; 79 63; 80 23; 81 19; 82 13; 
 83 53; 84 80; 85 31; 86 21; 87 11; 
 88 10; 89 480; 90 57; 91 125; 92 59; 
 93 35; 94 26; 95 42; 96 23; 97 30; 
 98 20; 99 18; 100 35; 101 10; 102 18; 
 103 35; 104 39; 105 28; 106 29; 107 33; 
 108 28; 109 45; 110 22; 111 20; 112 6; 
 113 6; 114 4; 115 12; 116 13; 117 29; 
 118 46; 119 75; 120 85; 121 23; 122 24; 
 123 29; 124 24; 125 16; 126 5; 127 3; 
 128 4; 129 10; 130 16; 131 84; 132 24; 
 133 61; 134 32; 135 28; 136 40; 137 15; 
 138 8; 139 6; 140 3; 141 3; 142 3; 
 143 9; 144 7; 145 183; 146 33; 150 59; 
 151 29; 152 20; 153 6; 154 3; 155 8; 
 156 3; 157 6; 158 5; 159 5; 160 10; 
 161 16; 162 47; 163 25; 164 41; 165 22; 
 166 23; 167 18; 168 5; 169 3; 170 2; 
 171 2; 172 3; 173 7; 174 12; 175 20; 
 176 35; 177 36; 178 72; 179 24; 180 16; 
 181 8; 182 7; 183 4; 184 3; 185 2; 
 186 3; 187 25; 188 11; 189 69; 190 26; 
 191 132; 192 88; 193 58; 194 23; 195 9; 
 196 4; 197 3; 198 2; 199 2; 200 1; 
 201 5; 202 5; 203 72; 204 116; 205 133; 
 206 35; 207 19; 208 11; 209 5; 210 4; 
 211 2; 212 2; 213 1; 214 1; 215 1; 
 216 2; 217 38; 218 22; 219 575; 220 135; 
 221 196; 222 44; 223 16; 224 8; 225 2; 
 226 1; 227 0; 231 1; 232 2; 233 8; 
 234 8; 235 45; 236 24; 237 61; 238 18; 
 239 6; 240 2; 241 1; 242 0; 244 0; 
 245 0; 246 0; 247 2; 248 3; 249 10; 
 250 14; 251 11; 252 27; 253 9; 254 3; 
 255 2; 256 1; 257 1; 258 1; 259 1; 
 260 1; 261 2; 262 2; 263 10; 264 8; 
 265 20; 266 15; 267 8; 268 4; 269 2; 
 270 1; 271 1; 272 1; 273 1; 274 1; 
 275 1; 276 2; 277 20; 278 15; 279 11; 
 280 6; 281 5; 282 2; 283 2; 284 2; 
 285 2; 286 2; 287 2; 288 1; 289 1; 
 290 1; 291 2; 292 6; 293 371; 294 153; 
 295 61; 296 14; 297 3; 298 2; 299 3; 
 300 5; 301 6; 302 6; 303 6; 304 6; 
 305 5; 306 2; 307 13; 308 21; 309 1000; 
 310 293; 311 119; 312 23; 313 5; 314 1; 
 315 1; 316 1; 317 1; 318 1; 319 0; 
 324 1; 325 83; 326 23; 327 10; 328 2; 
 329 1; 330 1; 331 1; 332 1; 333 1; 
 340 2; 341 1; 342 0; 345 0; 346 0; 
 347 0; 348 0; 362 0; 363 0; 499 0; 
 540 0; 543 0; 544 0; 564 0; 593 0; 
 594 0; 

Name: M000000_A187018-101-xxx_NA_638843,81_PRED_MDN35_FAME_Galactose_2_5TMS
Synon: MST N: Galactose_2_5TMS
Synon: RI: 638843,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A187018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A187018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8b7d8385-586d-4ec6-8c88-3848d2c359d1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1336
Num Peaks: 242
 70 8; 71 15; 76 18; 77 14; 78 3; 
 79 6; 80 2; 81 24; 82 4; 83 6; 
 84 3; 85 13; 86 4; 87 11; 88 6; 
 89 39; 90 4; 91 5; 92 1; 93 1; 
 94 1; 95 2; 96 2; 97 10; 98 4; 
 99 14; 100 7; 101 56; 102 14; 103 244; 
 104 24; 105 18; 106 2; 107 1; 109 6; 
 110 1; 111 11; 112 2; 113 25; 114 5; 
 115 21; 116 57; 117 173; 118 21; 119 25; 
 120 3; 121 2; 123 1; 124 1; 125 3; 
 126 4; 127 14; 129 416; 130 57; 131 96; 
 132 35; 133 182; 134 27; 135 21; 136 3; 
 137 2; 139 2; 140 1; 141 8; 142 30; 
 143 95; 144 15; 145 51; 150 13; 151 8; 
 152 8; 153 6; 154 3; 155 48; 156 10; 
 157 71; 158 11; 159 16; 160 3; 161 12; 
 162 3; 163 16; 164 2; 165 2; 167 2; 
 169 44; 170 22; 171 25; 172 5; 173 13; 
 174 4; 175 20; 176 4; 177 20; 178 4; 
 179 2; 181 1; 182 1; 183 10; 184 2; 
 185 4; 186 1; 187 6; 189 206; 190 59; 
 191 771; 192 317; 193 155; 194 20; 195 5; 
 196 1; 197 1; 198 1; 199 6; 200 2; 
 201 8; 204 1000; 205 590; 206 323; 207 68; 
 208 14; 209 5; 210 2; 211 2; 212 1; 
 213 2; 214 2; 215 15; 217 718; 218 299; 
 219 134; 220 25; 221 49; 222 12; 223 8; 
 224 2; 225 2; 226 1; 227 4; 228 2; 
 229 15; 230 25; 231 68; 232 17; 233 22; 
 234 5; 235 3; 236 1; 237 1; 239 2; 
 240 1; 241 7; 242 21; 243 90; 244 26; 
 245 40; 246 15; 247 12; 248 3; 249 2; 
 250 1; 251 1; 254 1; 255 3; 256 1; 
 257 10; 258 3; 259 11; 260 78; 261 19; 
 262 7; 263 3; 265 52; 266 15; 267 9; 
 268 1; 269 1; 271 15; 272 4; 273 20; 
 274 5; 275 6; 276 1; 277 4; 278 3; 
 279 4; 280 1; 281 2; 288 10; 289 6; 
 290 5; 291 48; 292 17; 293 9; 294 2; 
 295 1; 303 7; 304 5; 305 85; 306 31; 
 307 20; 308 5; 309 2; 315 2; 316 1; 
 317 34; 318 15; 319 50; 320 16; 321 11; 
 322 3; 323 1; 331 8; 332 18; 333 16; 
 334 6; 335 3; 343 1; 345 22; 346 7; 
 347 9; 348 3; 349 1; 359 1; 360 1; 
 361 16; 362 6; 363 8; 364 2; 365 1; 
 379 3; 380 1; 393 23; 394 9; 395 5; 
 396 1; 405 3; 406 1; 407 1; 435 15; 
 436 7; 437 4; 

Name: M000000_A187019-101-xxx_NA_640160,81_PRED_MDN35_FAME_Hexadecanal
Synon: MST N: Hexadecanal
Synon: RI: 640160,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A187019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A187019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ba164312-9780-44c5-9196-662ef8272498.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1337
Num Peaks: 102
 70 365; 71 567; 72 124; 76 2; 77 8; 
 78 4; 79 44; 80 48; 81 481; 82 1000; 
 83 565; 84 175; 85 234; 86 34; 87 4; 
 88 2; 89 2; 90 2; 91 6; 92 2; 
 93 11; 94 30; 95 350; 96 527; 97 323; 
 98 78; 99 53; 100 8; 101 2; 103 2; 
 104 2; 105 2; 106 2; 107 4; 108 11; 
 109 141; 110 133; 111 114; 112 40; 113 17; 
 114 2; 115 2; 117 2; 118 2; 120 2; 
 121 2; 122 10; 123 72; 124 76; 125 40; 
 126 21; 127 6; 128 2; 129 2; 130 2; 
 131 2; 133 2; 134 2; 135 2; 136 2; 
 137 40; 138 40; 139 10; 140 13; 141 2; 
 142 2; 143 2; 146 2; 150 2; 151 10; 
 152 19; 153 6; 154 10; 155 2; 156 2; 
 165 10; 166 19; 167 4; 168 6; 169 2; 
 176 2; 179 4; 180 4; 181 2; 183 2; 
 184 2; 185 2; 191 2; 193 4; 194 17; 
 195 2; 196 17; 197 4; 207 2; 208 2; 
 210 2; 212 2; 222 11; 223 2; 224 2; 
 239 2; 240 2; 

Name: M000000_A187020-101-xxx_NA_638509_PRED_MDN35_FAME_3-Hydroxytetradecanoic_acid_1MeO
Synon: MST N: 3-Hydroxytetradecanoic_acid_1MeO
Synon: RI: 638509
Synon: RI MDN35 FAME: PRED
Synon: MST: A187020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A187020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/94e10f1d-d183-48ab-8879-7b0117e536ea.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1338
Num Peaks: 69
 70 30; 71 218; 72 12; 79 10; 81 41; 
 82 36; 83 60; 84 38; 85 36; 86 4; 
 87 34; 88 5; 93 4; 94 5; 95 33; 
 96 53; 97 67; 98 34; 99 10; 100 10; 
 101 51; 102 18; 103 1000; 104 45; 105 8; 
 108 4; 109 20; 110 29; 111 40; 112 10; 
 113 20; 114 16; 115 10; 116 3; 118 2; 
 119 4; 122 2; 123 18; 124 29; 125 17; 
 126 4; 127 13; 128 14; 129 8; 130 2; 
 134 4; 135 4; 137 12; 138 13; 141 14; 
 143 13; 151 6; 152 5; 153 3; 155 4; 
 157 7; 164 8; 165 6; 166 40; 167 10; 
 180 3; 183 14; 185 6; 190 2; 191 9; 
 208 18; 209 12; 227 1; 240 2; 

Name: M000043_A188001-101-xxx_NA_587519,31_PRED_MDN35_FAME_Galactose (1MEOX) (5TMS) MP
Synon: MST N: Galactose (1MEOX) (5TMS) MP
Synon: RI: 587519,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A188001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188001-101-xxx_
Synon: MST SEL MASS: 160|319|229|343|305
Synon: METB: M000043_DL-_correct
Synon: METB N: (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: aldehydo-D-galacto-hexose
Synon: METB N: aldehydo-D-galactose
Synon: METB N: aldehydo-L-galacto-hexose
Synon: METB N: aldehydo-L-galactose
Synon: METB N: Galactose
Synon: METB KEGG: C00198
Synon: METB MAPMAN: galactose
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2
Synon: METB InChIKey: GZCGUPFRVQAUEE-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: METB: M000043_D-_preferred
Synon: METB N: (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: aldehydo-D-galacto-hexose
Synon: METB N: aldehydo-D-galactose
Synon: METB N: aldehydo-L-galacto-hexose
Synon: METB N: aldehydo-L-galactose
Synon: METB N: Galactose
Synon: METB KEGG: C00124
Synon: METB MAPMAN: galactose
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1
Synon: METB InChIKey: GZCGUPFRVQAUEE-KCDKBNATSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: METB: M000043_L-_rare
Synon: METB N: (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: aldehydo-D-galacto-hexose
Synon: METB N: aldehydo-D-galactose
Synon: METB N: aldehydo-L-galacto-hexose
Synon: METB N: aldehydo-L-galactose
Synon: METB N: Galactose
Synon: METB CAS: 15572-79-9
Synon: METB KEGG: C00198
Synon: METB MAPMAN: galactose
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m1/s1
Synon: METB InChIKey: GZCGUPFRVQAUEE-DPYQTVNSSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/eea648a8-cd2c-433c-acc8-e5ae59188062.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1342
Num Peaks: 124
 76 16; 82 19; 83 55; 84 13; 86 25; 
 87 26; 88 21; 89 226; 90 18; 91 12; 
 97 14; 99 19; 100 46; 101 69; 102 44; 
 103 550; 104 48; 105 106; 106 11; 107 6; 
 112 8; 113 17; 114 44; 115 33; 117 399; 
 118 36; 119 33; 126 8; 127 16; 128 17; 
 129 406; 130 76; 131 111; 132 21; 133 259; 
 134 35; 135 23; 141 8; 142 21; 143 56; 
 144 9; 145 26; 150 16; 151 7; 157 314; 
 158 54; 160 555; 161 91; 162 29; 163 44; 
 164 7; 168 7; 169 13; 170 7; 172 14; 
 173 20; 174 9; 175 22; 177 31; 186 15; 
 189 132; 190 39; 191 76; 192 57; 193 13; 
 201 30; 202 10; 203 19; 204 155; 205 966; 
 206 202; 207 98; 208 13; 210 12; 215 13; 
 216 41; 217 600; 218 136; 219 60; 221 29; 
 229 128; 230 37; 231 57; 232 21; 233 22; 
 234 26; 235 8; 236 9; 243 12; 244 17; 
 246 15; 247 16; 248 5; 256 8; 262 27; 
 263 7; 269 14; 274 22; 277 37; 278 15; 
 279 8; 291 45; 292 15; 293 8; 300 16; 
 305 40; 306 19; 307 54; 308 17; 309 8; 
 318 31; 319 1000; 320 329; 321 164; 322 32; 
 323 9; 331 11; 343 13; 344 9; 364 14; 
 365 11; 374 14; 376 13; 466 11; 

Name: M000633_A188002-101-xxx_NA_587842,81_TRUE_MDN35_FAME_Mannose (1MEOX) (5TMS) MP
Synon: MST N: Mannose (1MEOX) (5TMS) MP
Synon: RI: 587842,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A188002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188002-101-xxx_
Synon: MST SEL MASS: 160|319|229|343|305
Synon: METB: M000633_DL-_correct
Synon: METB N: Carubinose
Synon: METB N: D(+)-Mannose
Synon: METB N: D-(+)-Mannose
Synon: METB N: D-mannopyranose
Synon: METB N: D-Mannopyranose
Synon: METB N: D-Mannose
Synon: METB N: Mannose
Synon: METB N: Seminose
Synon: METB KEGG: C00198
Synon: METB MAPMAN: mannose
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2
Synon: METB InChIKey: GZCGUPFRVQAUEE-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: METB: M000633_D-(+)-_preferred
Synon: METB N: Carubinose
Synon: METB N: D(+)-Mannose
Synon: METB N: D-(+)-Mannose
Synon: METB N: D-mannopyranose
Synon: METB N: D-Mannopyranose
Synon: METB N: D-Mannose
Synon: METB N: Mannose
Synon: METB N: Seminose
Synon: METB CAS: 3458-28-4
Synon: METB KEGG: C00031
Synon: METB MAPMAN: mannose
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1
Synon: METB InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f3ef65c6-a321-4f89-a22a-0d587219b60e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 15 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1343
Num Peaks: 174
 70 29; 71 23; 72 102; 76 51; 77 41; 
 81 11; 82 34; 83 72; 84 22; 85 28; 
 86 39; 87 83; 88 36; 89 349; 90 32; 
 91 20; 97 18; 98 10; 99 33; 100 88; 
 101 121; 102 62; 103 751; 104 93; 105 172; 
 106 20; 107 7; 110 6; 111 15; 112 13; 
 113 27; 114 72; 115 55; 116 50; 117 594; 
 118 62; 119 60; 120 7; 121 15; 126 12; 
 127 21; 128 23; 129 645; 130 121; 131 173; 
 132 34; 133 368; 134 50; 135 34; 140 5; 
 141 11; 142 27; 143 98; 144 15; 145 39; 
 146 11; 150 24; 151 11; 152 5; 154 7; 
 155 9; 156 8; 157 457; 158 83; 159 40; 
 160 863; 161 148; 162 44; 163 62; 164 9; 
 165 5; 168 9; 169 18; 170 8; 171 16; 
 172 16; 173 43; 174 23; 175 29; 176 6; 
 177 24; 178 7; 179 4; 182 6; 185 7; 
 186 18; 187 24; 188 30; 189 161; 190 48; 
 191 80; 192 13; 193 8; 196 6; 198 3; 
 200 8; 201 41; 202 11; 203 22; 204 125; 
 205 1000; 206 202; 207 106; 208 15; 209 4; 
 210 14; 214 11; 215 16; 216 42; 217 495; 
 218 107; 219 55; 220 31; 221 38; 222 11; 
 223 18; 228 8; 229 140; 230 44; 231 57; 
 232 18; 233 31; 234 23; 235 9; 240 6; 
 242 5; 243 22; 244 18; 245 12; 246 14; 
 247 17; 248 8; 256 7; 257 5; 259 9; 
 260 6; 261 9; 262 17; 263 5; 265 6; 
 268 7; 269 13; 270 6; 271 5; 274 25; 
 275 7; 277 28; 278 12; 279 5; 291 49; 
 292 14; 293 7; 300 9; 302 5; 305 27; 
 306 12; 307 27; 308 8; 318 12; 319 869; 
 320 250; 321 125; 322 28; 323 6; 330 3; 
 331 44; 332 17; 333 11; 343 6; 344 5; 
 345 8; 364 16; 365 9; 376 7; 

Name: M000606_A188004-101-xxx_NA_585803,75_TRUE_MDN35_FAME_Fructose (1MEOX) (5TMS) BP
Synon: MST N: Fructose (1MEOX) (5TMS) BP
Synon: RI: 585803,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A188004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188004-101-xxx_
Synon: MST SEL MASS: 307|217|277|364|335
Synon: METB: M000606_D-_preferred
Synon: METB N: D-(&#8722;)-Fructose
Synon: METB N: D(-)Fructose
Synon: METB N: D-(-)Fructose
Synon: METB N: D-(-)-Fructose
Synon: METB N: D-fructopyranose
Synon: METB N: D-Levulose
Synon: METB N: Fructofuranose
Synon: METB N: Fructose
Synon: METB CAS: 57-48-7
Synon: METB KEGG: C00095
Synon: METB MAPMAN: fructose
Synon: METB InChI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1
Synon: METB InChIKey: LKDRXBCSQODPBY-VRPWFDPXSA-N
Synon: METB CLASS: Sugar (Hexose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/12b82bd8-2dd4-433a-b4c8-7985b4738402.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 21 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1344
Num Peaks: 141
 70 8; 76 6; 82 13; 84 54; 85 11; 
 86 6; 87 12; 88 10; 89 142; 90 12; 
 91 5; 99 6; 100 23; 101 30; 102 11; 
 103 1000; 104 99; 105 58; 106 4; 113 14; 
 114 47; 115 17; 116 13; 117 125; 118 15; 
 119 21; 126 6; 127 4; 128 8; 129 91; 
 130 18; 131 49; 132 8; 133 129; 134 17; 
 135 10; 140 3; 141 3; 142 15; 143 18; 
 144 5; 145 12; 150 6; 151 3; 152 3; 
 156 7; 157 17; 158 6; 159 5; 161 6; 
 163 20; 164 3; 168 5; 170 7; 172 27; 
 173 45; 174 13; 175 18; 176 4; 177 7; 
 180 4; 186 4; 188 15; 189 79; 190 21; 
 191 55; 192 10; 193 5; 196 3; 198 8; 
 200 4; 201 24; 202 23; 203 12; 204 47; 
 205 79; 206 16; 207 13; 214 6; 215 3; 
 216 13; 217 810; 218 170; 219 76; 220 11; 
 221 19; 222 5; 228 3; 229 6; 230 6; 
 231 18; 232 5; 240 4; 242 3; 243 3; 
 244 17; 245 9; 246 5; 256 6; 260 4; 
 262 51; 263 30; 264 10; 265 4; 268 4; 
 270 4; 276 5; 277 86; 278 27; 279 12; 
 280 4; 288 4; 291 11; 292 4; 300 5; 
 302 4; 305 8; 306 9; 307 373; 308 106; 
 309 52; 310 11; 318 5; 319 11; 320 4; 
 330 5; 332 3; 333 12; 334 9; 335 17; 
 336 10; 337 4; 350 6; 358 3; 364 55; 
 365 18; 366 8; 376 5; 390 4; 464 5; 
 466 4; 

Name: M000095_A188005-101-xxx_NA_679386,88_TRUE_MDN35_FAME_Adenine (2TMS)
Synon: MST N: Adenine (2TMS)
Synon: RI: 679386,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A188005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188005-101-xxx_
Synon: MST SEL MASS: 264|279|192|165|237
Synon: METB: M000095_no_preferred
Synon: METB N: 6-aminopurine
Synon: METB N: 6-Aminopurine
Synon: METB N: Adenine
Synon: METB N: Purine-6-amine, 9H-
Synon: METB N: Vitamin B4
Synon: METB CAS: 73-24-5
Synon: METB KEGG: C00147
Synon: METB MAPMAN: Adenine
Synon: METB InChI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
Synon: METB InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
Synon: METB CLASS: Purine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6f8c37fc-0787-4264-9d5f-31c5ea2543c6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H21N5Si2
MW: 279,489
CAS#: NA
Comment: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1345
Num Peaks: 131
 70 77; 71 53; 72 59; 76 9; 78 5; 
 79 17; 80 9; 81 15; 82 13; 84 315; 
 85 156; 86 48; 87 12; 88 10; 89 3; 
 90 2; 92 10; 93 18; 94 9; 95 33; 
 96 22; 97 21; 98 30; 99 144; 100 99; 
 101 39; 102 10; 103 6; 107 9; 108 10; 
 109 24; 110 27; 111 114; 112 19; 113 15; 
 114 8; 115 8; 116 12; 117 6; 119 13; 
 120 10; 121 6; 122 16; 123 35; 124 19; 
 125 73; 126 14; 127 7; 130 35; 131 7; 
 132 9; 133 2; 134 5; 135 27; 136 12; 
 137 31; 138 39; 139 12; 140 9; 141 14; 
 142 6; 143 4; 146 4; 150 15; 151 18; 
 152 19; 153 10; 154 7; 155 7; 156 5; 
 157 15; 158 3; 162 16; 163 8; 164 34; 
 165 121; 166 26; 167 20; 168 11; 169 4; 
 171 8; 175 4; 176 36; 177 12; 178 11; 
 179 28; 180 42; 181 10; 182 8; 183 9; 
 190 7; 191 37; 192 276; 193 53; 194 29; 
 195 7; 196 7; 204 3; 205 4; 206 87; 
 207 33; 208 12; 209 6; 210 10; 211 4; 
 220 3; 221 22; 222 21; 223 9; 224 5; 
 234 11; 235 7; 236 9; 237 47; 238 25; 
 239 8; 248 24; 249 8; 250 5; 251 5; 
 262 5; 264 1000; 265 270; 266 115; 267 19; 
 268 3; 278 51; 279 284; 280 92; 281 34; 
 282 6; 

Name: M000237_A188006-101-xxx_NA_613929,06_TRUE_MDN35_FAME_Glucopyranoside, 1-O-methyl-, alpha- (4TMS)
Synon: MST N: Glucopyranoside, 1-O-methyl-, alpha- (4TMS)
Synon: RI: 613929,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A188006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188006-101-xxx_
Synon: MST SEL MASS: 133|204|377|231|290
Synon: METB: M000237_alpha-D-_preferred
Synon: METB N: 1-Methyl-alpha-D-glucopyranoside
Synon: METB N: 1-O-methyl-alpha-D-glucopyranose
Synon: METB N: 1-O-methyl-alpha-D-glucopyranoside
Synon: METB N: 1-O-methyl-alpha-D-glucoside
Synon: METB N: alpha-D-methyl glucoside
Synon: METB N: alpha-Methyl D-glucose ether
Synon: METB N: alpha-Methyl-D-glucoside
Synon: METB N: alpha-Methylglucoside
Synon: METB N: Glucopyranoside, 1-O-methyl-
Synon: METB N: Glucopyranoside, 1-O-methyl-, alpha-D-
Synon: METB N: Me alpha-Glc
Synon: METB N: methyl alpha-D-glucopyranoside
Synon: METB N: Methyl alpha-D-glucoside
Synon: METB N: Methyl hexopyranoside
Synon: METB N: Methyla-D-glucoside
Synon: METB N: Methyl-alpha-D-glucopyranoside
Synon: METB N: N-tert-Butyl-O-benzoylhydroxylamine  hydrochloride
Synon: METB CAS: 97-30-3
Synon: METB KEGG: C03619
Synon: METB MAPMAN: Methyl-alpha-D-glucoside
Synon: METB InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1
Synon: METB InChIKey: HOVAGTYPODGVJG-ZFYZTMLRSA-N
Synon: METB CLASS: Sugar (O-Methyl)
Synon: METB: M000237_NA_rare
Synon: METB N: 1-Methyl-alpha-D-glucopyranoside
Synon: METB N: 1-O-methyl-alpha-D-glucopyranose
Synon: METB N: 1-O-methyl-alpha-D-glucopyranoside
Synon: METB N: 1-O-methyl-alpha-D-glucoside
Synon: METB N: alpha-D-methyl glucoside
Synon: METB N: alpha-Methyl D-glucose ether
Synon: METB N: alpha-Methyl-D-glucoside
Synon: METB N: alpha-Methylglucoside
Synon: METB N: Glucopyranoside, 1-O-methyl-
Synon: METB N: Glucopyranoside, 1-O-methyl-, alpha-D-
Synon: METB N: Me alpha-Glc
Synon: METB N: methyl alpha-D-glucopyranoside
Synon: METB N: Methyl alpha-D-glucoside
Synon: METB N: Methyl hexopyranoside
Synon: METB N: Methyla-D-glucoside
Synon: METB N: Methyl-alpha-D-glucopyranoside
Synon: METB N: N-tert-Butyl-O-benzoylhydroxylamine  hydrochloride
Synon: METB KEGG: C03619
Synon: METB MAPMAN: Methyl-alpha-D-glucoside
Synon: METB InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5-,6+,7+/m1/s1
Synon: METB InChIKey: HOVAGTYPODGVJG-UOYQFSTFSA-N
Synon: METB CLASS: Sugar (O-Methyl)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/22b70c03-2c71-49ea-8b7e-2fc704099c96.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H46O6Si4
MW: 482,907
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1346
Num Peaks: 178
 70 74; 71 39; 72 48; 76 11; 77 14; 
 78 2; 81 33; 82 4; 83 9; 84 3; 
 85 27; 86 7; 87 36; 88 11; 89 209; 
 90 18; 91 12; 94 2; 95 3; 97 6; 
 98 5; 99 22; 100 8; 101 78; 102 15; 
 103 199; 104 20; 105 18; 106 2; 107 3; 
 109 12; 111 18; 112 3; 113 20; 114 3; 
 115 24; 116 98; 117 194; 118 22; 119 28; 
 120 3; 121 2; 125 4; 127 9; 128 4; 
 129 258; 130 39; 131 144; 132 24; 133 759; 
 134 87; 135 40; 136 5; 137 2; 139 3; 
 141 7; 142 9; 143 51; 144 10; 145 18; 
 146 120; 150 9; 151 6; 152 3; 153 5; 
 154 2; 155 19; 156 5; 157 37; 158 6; 
 159 51; 160 8; 161 12; 162 3; 163 32; 
 164 6; 165 3; 169 46; 170 9; 171 10; 
 172 3; 173 9; 175 15; 176 3; 177 9; 
 183 9; 185 9; 187 5; 189 81; 190 26; 
 191 85; 192 14; 193 8; 197 3; 199 3; 
 201 3; 203 40; 204 1000; 205 262; 206 108; 
 207 29; 208 8; 209 5; 213 7; 215 9; 
 216 5; 217 327; 218 93; 219 46; 220 12; 
 221 18; 222 6; 223 4; 227 4; 229 7; 
 230 5; 231 47; 232 11; 233 20; 234 6; 
 235 3; 236 2; 239 2; 241 2; 242 6; 
 243 33; 244 9; 245 9; 246 3; 247 15; 
 248 4; 249 4; 255 6; 257 6; 259 6; 
 260 3; 261 5; 265 7; 266 3; 271 13; 
 272 4; 273 6; 274 3; 287 13; 288 4; 
 289 6; 290 26; 291 22; 292 8; 293 5; 
 303 12; 304 4; 305 23; 306 10; 307 4; 
 317 17; 318 6; 319 11; 320 3; 321 5; 
 331 6; 332 9; 333 6; 334 3; 335 6; 
 336 3; 345 11; 346 4; 347 4; 361 19; 
 362 7; 363 5; 377 22; 378 8; 379 6; 
 435 5; 436 4; 437 5; 

Name: M000618_A188007-101-xxx_NA_653726,19_TRUE_MDN35_FAME_Histamine (3TMS)
Synon: MST N: Histamine (3TMS)
Synon: RI: 653726,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A188007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188007-101-xxx_
Synon: MST SEL MASS: 174|312|226|86|100
Synon: METB: M000618_NA_preferred
Synon: METB N: (R)-(&#8722;)-3-Hydroxyquinuclidine hydrochloride
Synon: METB N: 2-(4-Imidazolyl)ethylamine
Synon: METB N: Histamine
Synon: METB N: Histamine base
Synon: METB N: Imidazole-4-ethanamine, 1H-
Synon: METB CAS: 51-45-6
Synon: METB KEGG: C00388
Synon: METB InChI: InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
Synon: METB InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
Synon: METB CLASS: Amine (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ef30913a-036a-4afc-afa6-c7a0f3beafda.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H33N3Si3
MW: 327,689
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1347
Num Peaks: 253
 70 24; 71 13; 72 31; 76 3; 77 12; 
 78 2; 79 5; 80 2; 81 8; 82 6; 
 83 12; 84 39; 85 18; 86 559; 87 48; 
 88 20; 89 2; 90 1; 91 1; 92 1; 
 93 1; 94 2; 95 4; 96 6; 97 6; 
 98 16; 99 11; 100 254; 101 35; 102 22; 
 103 5; 104 2; 105 0; 106 0; 107 1; 
 108 1; 109 2; 110 7; 111 9; 112 20; 
 113 12; 114 9; 115 8; 116 20; 117 20; 
 118 5; 119 2; 120 1; 121 2; 122 1; 
 123 5; 124 4; 125 6; 126 5; 127 4; 
 128 4; 129 5; 130 89; 131 21; 132 11; 
 133 2; 134 1; 135 2; 136 2; 137 6; 
 138 6; 139 7; 140 4; 141 4; 142 4; 
 143 2; 144 5; 145 2; 146 12; 150 8; 
 151 5; 152 5; 153 19; 154 22; 155 8; 
 156 3; 157 1; 158 5; 159 1; 160 2; 
 161 0; 162 0; 163 0; 164 3; 165 2; 
 166 13; 167 5; 168 4; 169 1; 170 6; 
 171 2; 172 10; 173 3; 174 1000; 175 188; 
 176 87; 177 11; 178 3; 179 1; 180 2; 
 181 4; 182 3; 183 2; 184 5; 185 3; 
 186 1; 187 0; 188 0; 189 0; 190 0; 
 191 0; 192 1; 193 1; 194 2; 195 3; 
 196 2; 197 5; 198 2; 199 2; 200 1; 
 201 0; 202 0; 203 0; 205 0; 206 0; 
 207 1; 208 3; 209 1; 210 2; 211 7; 
 212 4; 213 2; 214 1; 215 0; 216 0; 
 217 0; 218 0; 219 0; 220 0; 221 0; 
 222 3; 223 3; 224 49; 225 17; 226 173; 
 227 40; 228 16; 229 3; 230 1; 231 0; 
 232 0; 236 0; 237 0; 238 11; 239 4; 
 240 16; 241 4; 242 1; 243 0; 244 0; 
 245 0; 246 0; 250 0; 252 1; 253 0; 
 254 4; 255 1; 256 1; 257 0; 258 0; 
 259 0; 266 0; 267 0; 268 0; 269 0; 
 270 0; 271 0; 272 0; 273 0; 274 0; 
 275 0; 279 0; 280 0; 281 0; 282 1; 
 283 0; 284 0; 285 0; 286 0; 287 0; 
 288 0; 289 0; 294 0; 295 0; 296 1; 
 297 0; 298 0; 299 0; 300 0; 302 0; 
 303 0; 304 0; 309 0; 310 3; 311 4; 
 312 129; 313 40; 314 19; 315 4; 316 1; 
 317 0; 318 0; 319 0; 320 0; 321 0; 
 324 0; 325 0; 326 3; 327 2; 328 1; 
 329 0; 330 0; 331 0; 332 0; 334 0; 
 335 0; 348 0; 367 0; 368 0; 391 0; 
 400 0; 402 0; 425 0; 431 0; 433 0; 
 463 0; 467 0; 484 0; 506 0; 519 0; 
 528 0; 549 0; 568 0; 569 0; 587 0; 
 588 0; 594 0; 595 0; 

Name: M000000_A188008-101-xxx_NA_639171,94_PRED_MDN35_FAME_Dehydroascorbic acid (2MEOX) BP
Synon: MST N: Dehydroascorbic acid (2MEOX) BP
Synon: RI: 639171,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A188008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188008-101-xxx_
Synon: MST SEL MASS: 231|157|173|245|316
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c73d2116-b784-42e4-bfbe-ca62456b8adf.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1348
Num Peaks: 26
 72 92; 84 176; 89 334; 101 141; 102 45; 
 103 177; 114 86; 116 83; 117 170; 129 352; 
 130 43; 131 80; 133 229; 143 117; 157 1000; 
 158 125; 159 57; 173 838; 174 135; 175 60; 
 231 124; 245 226; 246 166; 316 215; 317 45; 
 318 27; 

Name: M000092_A188009-101-xxx_NA_651987,44_PRED_MDN35_FAME_Allantoin (5TMS)
Synon: MST N: Allantoin (5TMS)
Synon: RI: 651987,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A188009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188009-101-xxx_
Synon: MST SEL MASS: 518|428|403|188|503
Synon: METB: M000092_no_preferred
Synon: METB N: (2,5-dioxo-4-imidazolidinyl)urea
Synon: METB N: 5-ureidohydantoin
Synon: METB N: allantoin
Synon: METB N: Allantoin
Synon: METB N: Glyoxyldiureide
Synon: METB N: Glyoxylic(acid) diureide
Synon: METB N: Hydantoin, 5-ureido-
Synon: METB N: N-(2,5-dioxoimidazolidin-4-yl)urea
Synon: METB CAS: 97-59-6
Synon: METB KEGG: C01551
Synon: METB MAPMAN: Allantoin
Synon: METB InChI: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
Synon: METB InChIKey: POJWUDADGALRAB-UHFFFAOYSA-N
Synon: METB CLASS: Amide (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/65bb54d2-6bf7-4a53-aa22-8abf71240005.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H46N4O3Si5
MW: 519,022
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1349
Num Peaks: 96
 70 197; 71 399; 72 332; 77 50; 78 25; 
 79 132; 80 12; 83 63; 84 421; 85 310; 
 86 85; 87 38; 89 29; 95 10; 97 50; 
 98 36; 99 148; 100 740; 101 102; 102 42; 
 103 110; 113 93; 114 33; 115 52; 116 68; 
 117 59; 127 76; 129 100; 130 147; 131 155; 
 132 37; 133 85; 141 71; 142 28; 143 29; 
 144 17; 145 19; 146 90; 155 24; 156 11; 
 157 70; 158 39; 171 142; 172 143; 173 67; 
 174 86; 186 15; 187 50; 188 1000; 189 284; 
 190 91; 197 16; 198 13; 199 21; 202 22; 
 203 14; 204 99; 213 15; 215 21; 216 11; 
 217 121; 229 28; 231 17; 243 119; 244 20; 
 245 65; 246 23; 259 16; 273 53; 314 23; 
 315 31; 316 34; 330 83; 331 91; 332 78; 
 333 21; 334 11; 356 51; 357 77; 358 29; 
 403 165; 404 67; 405 37; 427 36; 428 383; 
 429 164; 430 111; 431 38; 503 105; 504 56; 
 505 42; 517 51; 518 675; 519 339; 520 188; 
 521 62; 

Name: M000634_A188010-101-xxx_NA_588512,5_PRED_MDN35_FAME_Talose (1MEOX) (5TMS) MP
Synon: MST N: Talose (1MEOX) (5TMS) MP
Synon: RI: 588512,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A188010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188010-101-xxx_
Synon: MST SEL MASS: 160|319|229|343|305
Synon: METB: M000634_D-_preferred
Synon: METB N: D-talo-hexose
Synon: METB N: D-talose
Synon: METB N: Talose
Synon: METB CAS: 2595-98-4
Synon: METB KEGG: C00198
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1
Synon: METB InChIKey: GZCGUPFRVQAUEE-KAZBKCHUSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: METB: M000634_L-_rare
Synon: METB N: D-talo-hexose
Synon: METB N: D-talose
Synon: METB N: Talose
Synon: METB KEGG: C00198
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5-,6+/m1/s1
Synon: METB InChIKey: GZCGUPFRVQAUEE-CNKSGKBASA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/95762d7d-4f46-4c8e-922f-8ebe93d6710a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1350
Num Peaks: 183
 76 25; 85 41; 86 67; 87 80; 88 47; 
 89 593; 90 55; 91 26; 92 5; 93 4; 
 94 5; 95 5; 96 9; 97 25; 98 15; 
 99 45; 100 112; 101 164; 102 85; 103 1000; 
 104 99; 105 261; 106 26; 107 10; 108 2; 
 110 12; 111 22; 112 18; 113 36; 114 111; 
 115 75; 116 57; 117 741; 118 77; 119 73; 
 120 8; 121 4; 125 3; 126 13; 127 27; 
 128 27; 129 744; 130 136; 131 209; 132 37; 
 133 437; 134 58; 135 34; 136 3; 138 3; 
 139 3; 140 7; 141 13; 142 30; 143 93; 
 144 15; 145 48; 146 13; 150 23; 151 8; 
 152 7; 153 3; 154 6; 155 7; 156 7; 
 157 436; 158 86; 159 32; 160 713; 161 119; 
 162 34; 163 50; 164 7; 165 5; 168 8; 
 169 13; 170 11; 171 6; 172 16; 173 22; 
 174 12; 175 27; 176 6; 177 20; 178 6; 
 179 5; 180 5; 181 4; 182 7; 183 3; 
 184 2; 185 4; 186 13; 187 5; 188 6; 
 189 142; 190 41; 191 71; 192 13; 193 7; 
 196 2; 198 2; 199 4; 200 6; 201 27; 
 202 8; 203 22; 204 134; 205 877; 206 165; 
 207 85; 208 11; 209 3; 210 8; 214 5; 
 215 13; 216 42; 217 400; 218 86; 219 36; 
 220 6; 221 24; 222 6; 223 2; 228 9; 
 229 96; 230 28; 231 45; 232 17; 233 21; 
 234 12; 235 3; 240 4; 241 5; 242 5; 
 243 9; 244 9; 245 7; 246 15; 247 18; 
 248 4; 254 2; 256 7; 257 1; 259 6; 
 260 6; 262 20; 263 6; 265 4; 268 1; 
 269 6; 270 6; 272 2; 274 22; 275 6; 
 276 5; 277 27; 278 12; 291 36; 292 11; 
 293 5; 300 4; 304 4; 305 32; 306 12; 
 307 31; 308 6; 309 2; 318 19; 319 705; 
 320 215; 321 106; 322 18; 323 5; 330 1; 
 331 3; 332 2; 333 5; 343 6; 344 6; 
 345 5; 364 5; 376 6; 

Name: M000635_A188011-101-xxx_NA_590632,88_TRUE_MDN35_FAME_Idose (1MEOX) (5TMS) MP
Synon: MST N: Idose (1MEOX) (5TMS) MP
Synon: RI: 590632,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A188011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188011-101-xxx_
Synon: MST SEL MASS: 160|319|229|343|305
Synon: METB: M000635_D-_preferred
Synon: METB N: D-Ido
Synon: METB N: D-ido-hexose
Synon: METB N: D-idose
Synon: METB N: Idose
Synon: METB CAS: 5978-95-0
Synon: METB KEGG: C00198
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1
Synon: METB InChIKey: GZCGUPFRVQAUEE-ZXXMMSQZSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f6e3bf1d-7fbc-4962-8337-40717950cdc1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1351
Num Peaks: 204
 85 17; 86 32; 87 29; 88 24; 89 313; 
 90 29; 91 14; 92 3; 95 2; 97 12; 
 98 8; 99 24; 100 72; 101 91; 102 50; 
 103 701; 104 64; 105 161; 106 14; 107 6; 
 110 6; 111 14; 112 8; 113 21; 114 67; 
 115 44; 116 38; 117 548; 118 56; 119 49; 
 120 7; 121 2; 124 3; 125 3; 126 9; 
 127 17; 128 23; 129 543; 130 101; 131 137; 
 132 25; 133 309; 134 44; 135 26; 136 2; 
 138 3; 139 3; 140 6; 141 8; 142 23; 
 143 69; 144 13; 145 36; 146 12; 150 15; 
 151 7; 152 4; 153 2; 154 4; 155 6; 
 156 7; 157 355; 158 69; 159 30; 160 782; 
 161 125; 162 35; 163 49; 164 8; 165 5; 
 166 2; 168 6; 169 12; 170 7; 171 4; 
 172 18; 173 21; 174 10; 175 25; 176 6; 
 177 22; 178 5; 179 5; 180 5; 181 5; 
 182 3; 185 5; 186 12; 187 7; 188 5; 
 189 137; 190 44; 191 65; 192 13; 193 7; 
 194 1; 196 4; 200 7; 201 26; 202 9; 
 203 19; 204 145; 205 1000; 206 200; 207 107; 
 208 16; 209 4; 210 12; 214 7; 215 14; 
 216 43; 217 475; 218 103; 219 48; 220 10; 
 221 28; 222 8; 223 5; 228 10; 229 131; 
 230 42; 231 57; 232 21; 233 25; 234 25; 
 235 7; 236 4; 237 3; 238 2; 240 6; 
 241 4; 242 8; 243 12; 244 17; 245 10; 
 246 24; 247 14; 248 7; 249 3; 250 2; 
 251 1; 252 1; 253 1; 254 3; 255 2; 
 256 8; 257 4; 258 3; 259 7; 260 7; 
 261 4; 262 23; 263 9; 264 3; 265 6; 
 266 2; 268 7; 269 9; 270 7; 271 3; 
 272 3; 274 20; 275 6; 276 5; 277 28; 
 278 13; 279 6; 291 35; 292 10; 293 4; 
 300 5; 302 4; 304 3; 305 22; 306 10; 
 307 21; 308 6; 309 3; 317 2; 318 18; 
 319 635; 320 213; 321 106; 322 24; 323 6; 
 330 3; 331 2; 332 3; 333 4; 336 4; 
 342 3; 343 10; 344 8; 345 5; 346 3; 
 358 4; 364 13; 365 7; 366 2; 374 8; 
 375 3; 376 8; 464 3; 466 3; 

Name: M000636_A188012-101-xxx_NA_584150,19_TRUE_MDN35_FAME_Gulose (1MEOX) (5TMS) MP
Synon: MST N: Gulose (1MEOX) (5TMS) MP
Synon: RI: 584150,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A188012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188012-101-xxx_
Synon: MST SEL MASS: 160|319|229|343|305
Synon: METB: M000636_D-_preferred
Synon: METB N: (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: aldehydo-D-gulose
Synon: METB N: D-Gulose
Synon: METB N: Gulose
Synon: METB CAS: 4205-23-6
Synon: METB KEGG: C00198
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1
Synon: METB InChIKey: GZCGUPFRVQAUEE-FSIIMWSLSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: METB: M000636_DL-_correct
Synon: METB N: (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: aldehydo-D-gulose
Synon: METB N: D-Gulose
Synon: METB N: Gulose
Synon: METB KEGG: C00198
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2
Synon: METB InChIKey: GZCGUPFRVQAUEE-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c9217f5a-8c5e-4dee-a4d6-8373f4fe25c4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1352
Num Peaks: 203
 76 24; 85 30; 86 40; 87 180; 88 40; 
 89 402; 90 38; 91 20; 92 3; 96 6; 
 97 24; 98 15; 99 28; 100 81; 101 105; 
 102 60; 103 781; 104 82; 105 183; 106 22; 
 107 9; 108 2; 110 8; 111 15; 112 14; 
 113 25; 114 80; 115 51; 116 40; 117 602; 
 118 65; 119 58; 120 6; 121 3; 123 1; 
 124 2; 125 4; 126 12; 127 21; 128 25; 
 129 587; 130 116; 131 170; 132 30; 133 376; 
 134 54; 135 32; 136 4; 137 2; 138 4; 
 139 3; 140 6; 141 10; 142 25; 143 91; 
 144 13; 145 39; 146 11; 150 20; 151 9; 
 152 6; 153 3; 154 5; 155 7; 156 8; 
 157 404; 158 79; 159 33; 160 802; 161 152; 
 162 45; 163 54; 164 9; 165 5; 166 2; 
 167 2; 168 9; 169 15; 170 9; 171 6; 
 172 19; 173 22; 174 13; 175 27; 176 8; 
 177 21; 178 6; 179 5; 180 5; 181 5; 
 182 6; 183 3; 184 4; 185 7; 186 18; 
 187 9; 188 6; 189 136; 190 41; 191 76; 
 192 14; 193 8; 196 4; 198 3; 200 5; 
 201 28; 202 9; 203 20; 204 127; 205 1000; 
 206 208; 207 110; 208 17; 209 5; 210 19; 
 211 2; 214 6; 215 15; 216 46; 217 434; 
 218 97; 219 45; 220 8; 221 29; 222 8; 
 223 5; 228 12; 229 123; 230 38; 231 54; 
 232 21; 233 23; 234 21; 235 7; 236 4; 
 237 2; 238 2; 240 6; 241 5; 242 5; 
 243 12; 244 15; 245 8; 246 15; 247 14; 
 248 5; 249 3; 250 3; 253 2; 254 4; 
 255 3; 256 8; 257 3; 258 2; 259 7; 
 260 7; 261 4; 262 22; 263 7; 264 3; 
 265 5; 268 5; 269 12; 270 7; 271 4; 
 272 2; 274 27; 275 7; 276 5; 277 26; 
 278 12; 279 5; 291 33; 292 11; 293 5; 
 300 9; 304 2; 305 23; 306 11; 307 23; 
 308 6; 309 4; 317 2; 318 20; 319 660; 
 320 216; 321 109; 322 24; 323 6; 330 4; 
 331 3; 332 2; 333 6; 334 3; 343 6; 
 344 5; 345 4; 346 2; 364 12; 365 7; 
 374 5; 376 7; 466 7; 

Name: M000000_A188013-101-xxx_NA_640959,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 640959,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A188013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188013-101-xxx_
Synon: MST SEL MASS: 171|327|342|197|99
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0c5c189c-2f4e-4368-9721-e70d3ee01cd2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1353
Num Peaks: 125
 70 35; 71 132; 72 112; 78 42; 84 44; 
 85 91; 86 45; 87 34; 88 19; 89 16; 
 98 15; 99 743; 100 149; 101 27; 106 29; 
 113 52; 114 40; 115 138; 116 29; 126 26; 
 130 120; 137 21; 139 44; 140 54; 141 93; 
 142 34; 144 16; 145 17; 155 69; 156 125; 
 157 94; 159 25; 171 1000; 172 201; 173 68; 
 181 231; 182 38; 183 49; 185 28; 186 20; 
 187 35; 188 14; 192 17; 194 15; 196 25; 
 197 236; 198 45; 201 19; 203 29; 211 47; 
 212 23; 213 221; 214 48; 222 25; 227 36; 
 228 32; 239 107; 240 49; 247 17; 248 14; 
 251 21; 252 24; 254 27; 262 17; 277 28; 
 283 22; 285 115; 286 36; 296 15; 297 14; 
 309 16; 310 22; 311 19; 312 16; 317 15; 
 324 27; 325 19; 326 72; 327 700; 328 245; 
 329 112; 330 27; 341 56; 342 300; 343 104; 
 344 35; 349 15; 353 25; 355 16; 367 18; 
 379 20; 380 18; 383 19; 386 13; 397 14; 
 398 18; 400 19; 412 17; 413 25; 426 14; 
 427 14; 430 15; 432 16; 438 18; 447 16; 
 456 25; 459 18; 468 15; 470 17; 477 23; 
 478 13; 482 19; 496 17; 500 24; 509 18; 
 513 12; 522 18; 523 18; 534 17; 538 16; 
 545 22; 551 14; 557 13; 566 14; 598 11; 

Name: M000000_A188014-101-xxx_NA_638280,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 638280,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A188014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188014-101-xxx_
Synon: MST SEL MASS: 318|330|228|200|110
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/23033151-b335-42d6-9c5c-1ff21ded0fea.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1354
Num Peaks: 66
 70 150; 77 43; 82 338; 84 212; 85 47; 
 87 25; 94 35; 96 29; 97 12; 98 15; 
 99 21; 100 35; 101 60; 108 16; 110 683; 
 111 62; 112 34; 113 12; 115 26; 116 101; 
 117 326; 118 38; 119 28; 129 308; 131 63; 
 133 126; 134 19; 135 16; 138 200; 142 25; 
 143 40; 144 47; 145 164; 156 206; 157 546; 
 158 156; 159 53; 168 14; 170 17; 172 20; 
 174 63; 184 35; 186 57; 191 32; 200 354; 
 201 59; 202 29; 212 19; 214 13; 228 365; 
 229 78; 230 60; 231 35; 246 12; 275 33; 
 276 21; 302 30; 318 1000; 319 289; 320 114; 
 321 20; 330 85; 331 22; 332 9; 420 61; 
 421 22; 

Name: M000655_A188015-101-xxx_NA_702477,62_TRUE_MDN35_FAME_Cinnamic acid, 3,4-dimethoxy-, cis- (1TMS)
Synon: MST N: Cinnamic acid, 3,4-dimethoxy-, cis- (1TMS)
Synon: RI: 702477,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A188015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188015-101-xxx_
Synon: MST SEL MASS: 265|280|221|191|163
Synon: METB: M000655_Z-_preferred
Synon: METB N: 2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-
Synon: METB N: Cinnamic acid, 3,4-dimethoxy-
Synon: METB N: Cinnamic acid, 3,4-dimethoxy-, cis-
Synon: METB InChI: InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4-
Synon: METB InChIKey: HJBWJAPEBGSQPR-XQRVVYSFSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7bc9b464-fa1c-4829-96a8-77437d3bbee5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H20O4Si
MW: 280,392
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1355
Num Peaks: 97
 72 22; 76 192; 77 296; 78 36; 79 116; 
 81 5; 82 8; 83 9; 85 7; 86 5; 
 87 16; 88 34; 89 224; 90 70; 91 263; 
 92 58; 93 23; 94 12; 95 13; 99 10; 
 101 38; 102 118; 103 96; 104 36; 105 115; 
 106 12; 107 23; 111 20; 115 23; 116 29; 
 117 67; 118 96; 119 173; 120 45; 121 18; 
 122 10; 123 7; 125 5; 128 5; 130 27; 
 131 41; 132 104; 133 151; 134 17; 135 16; 
 136 4; 137 8; 138 9; 142 7; 145 42; 
 151 184; 152 19; 153 5; 160 39; 161 48; 
 162 64; 163 142; 164 56; 165 18; 166 9; 
 173 9; 175 44; 176 37; 177 13; 178 6; 
 179 12; 189 23; 190 24; 191 1000; 192 108; 
 193 23; 195 36; 196 7; 203 10; 204 8; 
 205 118; 206 61; 207 22; 219 10; 221 474; 
 222 84; 223 28; 224 6; 231 2; 234 7; 
 237 5; 249 15; 250 5; 265 513; 266 99; 
 267 28; 268 4; 279 10; 280 476; 281 88; 
 282 28; 283 6; 

Name: M000214_A188016-101-xxx_NA_653564,75_TRUE_MDN35_FAME_Cinnamic acid, 3-hydroxy-, trans- (2TMS)
Synon: MST N: Cinnamic acid, 3-hydroxy-, trans- (2TMS)
Synon: RI: 653564,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A188016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188016-101-xxx_
Synon: MST SEL MASS: 293|308|249|203|219
Synon: METB: M000214_E-_preferred
Synon: METB N: (2E)-3-(3-hydroxyphenyl)-2-propenoic acid
Synon: METB N: (2E)-3-(3-hydroxyphenyl)acrylic acid
Synon: METB N: (2E)-3-(3-hydroxyphenyl)prop-2-enoic acid
Synon: METB N: (E)-3-(3-hydroxyphenyl)-2-propenoic acid
Synon: METB N: 2-Propenoic acid, 3-[3-(trimethylsiloxy)-phenyl)-, E-
Synon: METB N: 3-Coumaric acid
Synon: METB N: Cinnamic acid, 3-hydroxy-
Synon: METB N: Coumaric acid, m-
Synon: METB N: trans-3-coumaric acid
Synon: METB N: trans-3-Hydroxycinnamate
Synon: METB CAS: 588-30-7
Synon: METB KEGG: C01772
Synon: METB MAPMAN: 3-Hydroxycinnamate
Synon: METB InChI: InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
Synon: METB InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6620360f-9093-42ae-bb7c-94f3596869eb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H24O3Si2
MW: 308,521
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1356
Num Peaks: 252
 70 9; 71 11; 72 33; 76 94; 77 72; 
 78 10; 79 17; 80 5; 81 11; 82 5; 
 83 20; 84 6; 85 27; 86 7; 87 21; 
 88 37; 89 99; 90 44; 91 78; 92 21; 
 93 17; 94 19; 95 14; 96 5; 97 18; 
 98 7; 99 22; 100 6; 101 68; 102 92; 
 103 59; 104 10; 105 51; 106 9; 107 14; 
 108 4; 109 13; 110 5; 111 5; 112 1; 
 113 9; 114 11; 115 199; 116 43; 117 63; 
 118 63; 119 37; 120 8; 121 23; 122 5; 
 123 7; 124 12; 125 17; 126 6; 127 20; 
 128 15; 129 68; 130 16; 131 63; 132 16; 
 133 110; 134 16; 135 86; 136 11; 137 7; 
 138 4; 139 176; 140 17; 141 49; 142 30; 
 143 30; 144 10; 145 81; 146 28; 150 11; 
 151 19; 152 3; 153 2; 154 1; 155 5; 
 156 1; 157 12; 158 5; 159 67; 160 16; 
 161 81; 162 13; 163 10; 164 7; 165 6; 
 166 9; 167 11; 168 2; 169 2; 170 6; 
 171 8; 172 4; 173 70; 174 19; 175 95; 
 176 22; 177 33; 178 7; 179 30; 180 34; 
 181 11; 182 3; 183 3; 184 3; 185 130; 
 186 32; 187 34; 188 9; 189 18; 190 25; 
 191 31; 192 26; 193 20; 194 5; 195 4; 
 196 2; 197 1; 198 1; 199 3; 200 1; 
 201 10; 202 8; 203 1000; 204 180; 205 65; 
 206 11; 207 21; 208 5; 209 11; 210 3; 
 211 2; 212 1; 213 1; 214 1; 215 3; 
 216 7; 217 43; 218 15; 219 324; 220 76; 
 221 28; 222 5; 223 28; 224 8; 225 4; 
 226 1; 227 1; 228 0; 229 1; 230 1; 
 231 14; 232 6; 233 183; 234 49; 235 20; 
 236 9; 237 4; 238 2; 239 2; 240 2; 
 241 2; 242 2; 243 2; 244 2; 245 4; 
 246 2; 247 10; 248 4; 249 412; 250 102; 
 251 41; 252 8; 253 2; 254 1; 255 1; 
 256 1; 257 1; 258 1; 259 9; 260 3; 
 261 2; 262 1; 263 3; 264 4; 265 7; 
 266 3; 267 2; 268 1; 269 1; 270 1; 
 271 1; 272 1; 273 2; 274 1; 275 9; 
 276 3; 277 17; 278 5; 279 2; 280 4; 
 281 2; 282 1; 283 1; 284 0; 285 0; 
 286 0; 287 0; 288 0; 289 0; 290 0; 
 291 2; 292 5; 293 511; 294 135; 295 54; 
 296 9; 297 2; 298 1; 299 1; 300 2; 
 301 2; 302 2; 303 2; 304 1; 305 1; 
 306 2; 307 57; 308 422; 309 113; 310 42; 
 311 8; 312 1; 313 0; 314 0; 315 0; 
 316 0; 318 0; 327 0; 328 0; 329 0; 
 330 0; 331 0; 332 0; 345 0; 346 0; 
 382 0; 580 0; 

Name: M000000_A188017-101-xxx_NA_610453,38_TRUE_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 610453,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A188017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188017-101-xxx_
Synon: MST SEL MASS: 301|375|493|403|273
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9a40a722-a9b8-47c4-888c-5162acb12f95.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1357
Num Peaks: 156
 72 29; 76 35; 77 21; 82 14; 83 51; 
 86 25; 89 18; 91 16; 95 97; 97 10; 
 103 16; 111 21; 113 16; 114 12; 115 16; 
 117 49; 119 12; 122 12; 126 10; 129 172; 
 130 53; 131 66; 132 10; 133 119; 134 23; 
 135 12; 136 16; 139 37; 141 14; 144 18; 
 150 12; 155 60; 157 99; 158 23; 160 10; 
 163 23; 166 23; 169 53; 171 14; 174 10; 
 175 14; 179 8; 183 76; 184 18; 185 39; 
 187 10; 190 6; 195 8; 197 12; 203 57; 
 204 12; 206 16; 211 156; 212 18; 213 31; 
 215 10; 218 78; 219 12; 221 88; 222 16; 
 227 14; 229 19; 231 140; 232 27; 233 19; 
 235 12; 239 113; 240 10; 243 29; 245 19; 
 250 8; 253 12; 255 6; 257 23; 259 14; 
 263 10; 268 16; 269 16; 271 16; 273 121; 
 274 25; 275 6; 280 12; 283 14; 285 39; 
 296 10; 301 1000; 302 228; 303 96; 304 23; 
 313 25; 316 12; 319 62; 320 10; 321 14; 
 324 8; 329 33; 330 12; 343 10; 347 123; 
 348 29; 349 18; 350 8; 359 10; 360 12; 
 361 6; 363 33; 365 12; 367 10; 372 14; 
 375 209; 376 66; 377 37; 378 10; 391 135; 
 392 45; 393 29; 400 8; 403 80; 404 33; 
 405 12; 408 8; 410 8; 415 8; 422 12; 
 433 6; 447 14; 449 29; 451 16; 458 8; 
 465 10; 466 6; 476 6; 480 12; 483 14; 
 488 12; 493 88; 494 27; 495 16; 496 10; 
 497 8; 503 12; 539 12; 545 8; 548 10; 
 552 10; 558 8; 560 10; 561 8; 567 10; 
 572 6; 579 8; 580 10; 590 8; 592 8; 
 596 8; 

Name: M000333_A188018-101-xxx_NA_638371,81_PRED_MDN35_FAME_Calystegine B1 (1MEOX) (TMS)
Synon: MST N: Calystegine B1 (1MEOX) (TMS)
Synon: RI: 638371,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A188018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188018-101-xxx_
Synon: MST SEL MASS: 216|477|492|346|243
Synon: METB: M000333_NA_preferred
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,6-tetraol
Synon: METB N: Calystegine B1
Synon: METB MAPMAN: Calystegine B1
Synon: METB InChI: InChI=1S/C7H13NO4/c9-4-1-3-5(10)2-7(12,8-3)6(4)11/h3-6,8-12H,1-2H2/t3?,4-,5-,6+,7-/m1/s1
Synon: METB InChIKey: BQFFLYRIKODYEN-XHQAPYKUSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5b3d5dd2-b0dc-4285-8098-e0342562dade.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C20H48N2O4Si4
MW: 492,949
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1358
Num Peaks: 205
 70 9; 71 7; 76 10; 77 4; 80 7; 
 81 7; 82 8; 83 5; 84 16; 85 12; 
 86 13; 87 8; 89 129; 90 13; 91 7; 
 92 6; 93 10; 94 6; 95 3; 96 3; 
 97 2; 98 18; 100 157; 101 99; 102 149; 
 103 114; 104 16; 105 14; 106 2; 107 2; 
 108 2; 109 4; 110 12; 111 7; 112 17; 
 113 15; 114 26; 115 73; 116 37; 117 30; 
 118 11; 119 20; 120 5; 121 2; 123 1; 
 124 5; 126 29; 128 94; 129 41; 130 44; 
 131 51; 133 167; 134 20; 135 10; 136 2; 
 137 2; 138 2; 139 3; 140 22; 141 14; 
 142 52; 144 27; 145 5; 150 5; 151 6; 
 152 6; 153 17; 154 13; 155 12; 156 39; 
 158 11; 159 5; 160 4; 161 2; 162 4; 
 163 12; 164 5; 165 10; 166 11; 167 17; 
 168 13; 169 8; 170 6; 172 48; 174 9; 
 175 4; 176 3; 177 3; 178 3; 179 3; 
 180 3; 181 3; 182 23; 183 15; 184 7; 
 185 3; 186 6; 187 7; 188 12; 189 11; 
 190 10; 191 18; 192 7; 193 7; 194 5; 
 198 5; 200 20; 201 9; 202 32; 203 38; 
 204 46; 205 12; 206 5; 209 5; 214 38; 
 216 1000; 217 487; 218 341; 219 51; 220 14; 
 221 5; 222 2; 223 5; 224 5; 225 4; 
 226 6; 227 19; 228 32; 229 28; 230 18; 
 232 5; 233 2; 234 1; 235 1; 236 1; 
 237 2; 238 2; 239 8; 240 10; 241 14; 
 242 26; 243 90; 244 66; 245 17; 246 12; 
 247 4; 253 3; 255 46; 256 23; 257 22; 
 258 9; 259 4; 265 3; 266 5; 267 5; 
 268 3; 270 6; 271 4; 272 9; 273 71; 
 274 29; 275 15; 276 4; 281 16; 282 11; 
 283 8; 284 4; 285 3; 288 4; 297 5; 
 298 7; 299 7; 300 4; 303 3; 315 5; 
 316 11; 317 6; 318 6; 329 10; 330 10; 
 331 6; 345 29; 346 41; 347 20; 348 7; 
 356 5; 357 4; 361 5; 371 11; 372 7; 
 373 4; 376 13; 377 7; 378 3; 387 8; 
 388 5; 389 12; 461 5; 462 4; 477 20; 
 478 13; 479 6; 492 16; 493 10; 494 5; 

Name: M000752_A188019-101-xxx_NA_642472,56_PRED_MDN35_FAME_Galactose, 2-amino-2-deoxy-, D- (5TMS)
Synon: MST N: Galactose, 2-amino-2-deoxy-, D- (5TMS)
Synon: RI: 642472,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A188019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188019-101-xxx_
Synon: MST SEL MASS: 203|304|434|216|188
Synon: METB: M000752_D-_preferred
Synon: METB N: 2-amino-2-deoxy-D-galactose
Synon: METB N: D-2-Amino-2-deoxygalactose
Synon: METB N: D-Chondrosamine
Synon: METB N: D-galactosamine
Synon: METB N: D-GalN
Synon: METB N: Galactosamine
Synon: METB N: Galactose, 2-amino-2-deoxy-
Synon: METB InChI: InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6-/m0/s1
Synon: METB InChIKey: FZHXIRIBWMQPQF-KCDKBNATSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine)
Synon: METB: M000752_DL-_correct
Synon: METB N: 2-amino-2-deoxy-D-galactose
Synon: METB N: D-2-Amino-2-deoxygalactose
Synon: METB N: D-Chondrosamine
Synon: METB N: D-galactosamine
Synon: METB N: D-GalN
Synon: METB N: Galactosamine
Synon: METB N: Galactose, 2-amino-2-deoxy-
Synon: METB InChI: InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2
Synon: METB InChIKey: FZHXIRIBWMQPQF-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b0bf31ab-6b33-4cf9-a657-64d86663487f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C21H53NO5Si5
MW: 540,077
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1359
Num Peaks: 127
 70 1; 76 2; 77 1; 80 4; 81 1; 
 85 1; 86 1; 87 1; 89 4; 99 2; 
 100 17; 101 6; 102 7; 103 30; 104 3; 
 105 2; 108 1; 112 1; 113 4; 114 2; 
 115 7; 116 4; 117 21; 118 3; 119 3; 
 126 2; 127 2; 128 17; 129 21; 130 10; 
 131 14; 132 5; 133 21; 134 3; 135 2; 
 140 2; 141 1; 142 7; 143 5; 144 2; 
 145 2; 146 6; 150 1; 152 10; 153 2; 
 154 2; 156 3; 157 3; 158 2; 159 1; 
 162 4; 163 2; 168 2; 170 2; 171 1; 
 172 8; 173 3; 174 3; 175 1; 176 1; 
 177 3; 180 1; 186 1; 187 3; 188 14; 
 189 13; 190 6; 191 16; 192 3; 193 1; 
 200 9; 201 3; 202 7; 203 1000; 204 203; 
 205 87; 206 13; 207 3; 208 1; 212 1; 
 214 5; 215 2; 216 65; 217 77; 218 34; 
 219 11; 220 3; 221 4; 228 3; 229 3; 
 230 3; 231 9; 232 3; 233 3; 240 3; 
 241 3; 242 4; 243 2; 244 2; 245 1; 
 246 1; 254 1; 265 2; 266 1; 272 1; 
 288 1; 290 6; 291 7; 292 2; 302 3; 
 304 86; 305 26; 306 13; 307 3; 308 1; 
 316 4; 317 3; 318 2; 319 1; 320 1; 
 331 3; 332 2; 344 3; 346 1; 406 1; 
 434 6; 435 2; 

Name: M000326_A188024-101-xxx_NA_639188,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 639188,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A188024-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188024-101-xxx_
Synon: MST SEL MASS: 369|354|253|266|174
Synon: METB: M000326_no_preferred
Synon: METB N: 1,2-Benzenediol, 4-(aminomethyl)-
Synon: METB N: 3,4-Dihydroxybenzylamine
Synon: METB N: Benzylamine, 3,4-dihydroxy-
Synon: METB CAS: 37491-68-2
Synon: METB MAPMAN: 3,4-Dihydroxybenzylamine
Synon: METB InChI: InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H,4,8H2
Synon: METB InChIKey: YFMPSMITLLBENU-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/91e71be5-93d6-4fb9-8da2-1299df4c6c31.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1360
Num Peaks: 109
 86 150; 89 238; 90 41; 91 56; 100 203; 
 101 68; 104 50; 105 47; 113 29; 114 47; 
 118 47; 121 29; 130 203; 131 76; 132 88; 
 135 44; 145 41; 146 59; 154 47; 156 26; 
 158 47; 159 21; 161 79; 162 56; 163 32; 
 164 24; 166 47; 169 85; 170 62; 172 597; 
 173 182; 174 676; 175 115; 176 41; 177 41; 
 179 421; 180 106; 181 29; 182 15; 192 44; 
 193 74; 194 41; 195 53; 205 41; 207 138; 
 209 444; 210 85; 211 32; 214 12; 220 41; 
 222 32; 223 212; 224 50; 225 24; 236 35; 
 237 41; 238 150; 239 74; 240 26; 244 9; 
 250 226; 251 94; 253 1000; 254 221; 255 97; 
 263 18; 264 53; 266 526; 267 118; 268 41; 
 278 18; 280 253; 284 18; 287 15; 292 15; 
 294 24; 296 24; 297 15; 308 26; 321 12; 
 322 29; 324 97; 325 32; 326 24; 338 162; 
 339 85; 340 44; 352 29; 353 97; 354 821; 
 355 221; 356 150; 357 29; 368 26; 369 524; 
 370 206; 371 79; 372 29; 406 9; 420 9; 
 421 9; 449 9; 480 12; 494 12; 495 12; 
 524 9; 528 9; 555 9; 568 9; 

Name: M000593_A188025-101-xxx_NA_724237,06_TRUE_MDN35_FAME_Indole-3-acetonitrile (1TMS)
Synon: MST N: Indole-3-acetonitrile (1TMS)
Synon: RI: 724237,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A188025-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188025-101-xxx_
Synon: MST SEL MASS: 228|213|129|84|202
Synon: METB: M000593_no_preferred
Synon: METB N: (3-Indolyl)acetonitrile
Synon: METB N: (Indole-3-yl)acetonitrile
Synon: METB N: 1H-indol-3-ylacetonitrile
Synon: METB N: 3-(cyanomethyl)indole
Synon: METB N: 3-Indoleacetonitrile
Synon: METB N: 3-indolylacetonitrile
Synon: METB N: 3-Indolylacetonitrile
Synon: METB N: beta-indole-3-acetonitrile
Synon: METB N: beta-Indolylacetonitrile
Synon: METB N: Indol-3-ylacetonitrile
Synon: METB N: indole-3-acetonitrile
Synon: METB N: Indole-3-acetonitrile, 1H-
Synon: METB CAS: 771-51-7
Synon: METB KEGG: C02938
Synon: METB MAPMAN: beta-Indole-3-acetonitrile
Synon: METB InChI: InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
Synon: METB InChIKey: DMCPFOBLJMLSNX-UHFFFAOYSA-N
Synon: METB CLASS: Indole
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9b473b5c-b3fc-4acd-bc65-90f32e980d16.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H16N2Si
MW: 228,366
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1361
Num Peaks: 135
 70 51; 71 19; 72 30; 76 91; 77 117; 
 78 37; 79 12; 80 5; 81 2; 82 5; 
 83 5; 84 308; 85 30; 86 19; 87 18; 
 88 19; 89 32; 90 11; 91 16; 92 9; 
 93 7; 94 4; 95 5; 96 3; 97 8; 
 98 17; 99 13; 100 34; 101 139; 102 141; 
 103 53; 104 15; 105 21; 106 5; 107 4; 
 108 1; 109 6; 113 7; 114 8; 115 33; 
 116 12; 117 34; 118 11; 119 10; 120 3; 
 121 4; 123 9; 124 2; 126 9; 127 58; 
 128 132; 129 1000; 130 268; 131 39; 132 12; 
 133 4; 134 6; 135 1; 136 0; 140 8; 
 141 6; 142 13; 143 28; 144 28; 145 28; 
 146 12; 153 14; 154 13; 155 119; 156 91; 
 157 16; 158 12; 159 4; 160 10; 161 4; 
 162 2; 165 7; 167 3; 168 5; 169 23; 
 170 45; 171 11; 172 39; 173 7; 174 3; 
 175 2; 176 8; 177 0; 180 1; 181 5; 
 182 6; 183 8; 184 15; 185 6; 186 32; 
 187 22; 188 31; 189 6; 190 2; 192 1; 
 194 5; 195 4; 196 3; 197 3; 198 2; 
 199 5; 200 14; 201 7; 202 41; 203 13; 
 204 7; 207 0; 211 7; 212 3; 213 389; 
 214 70; 215 16; 216 2; 218 1; 225 4; 
 226 2; 227 89; 228 753; 229 146; 230 31; 
 231 4; 232 4; 234 0; 243 1; 244 0; 
 246 5; 247 2; 346 0; 466 0; 538 4; 

Name: M000000_A188026-101-xxx_NA_638681,5_TRUE_MDN35_FAME_Cysteinesulfinic acid (4TMS)
Synon: MST N: Cysteinesulfinic acid (4TMS)
Synon: RI: 638681,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A188026-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188026-101-xxx_
Synon: MST SEL MASS: 172|324|304|260|225
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d1a1ed9f-1bc5-4df9-89ec-35d208010ebe.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H39NO2S2Si4
MW: 429,939
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1362
Num Peaks: 93
 70 16; 71 6; 72 85; 76 16; 77 12; 
 84 26; 85 10; 86 28; 87 16; 98 26; 
 99 16; 100 136; 101 18; 103 29; 105 9; 
 113 48; 114 702; 115 82; 116 41; 117 42; 
 119 13; 122 23; 129 28; 130 122; 131 92; 
 132 20; 133 116; 134 14; 135 204; 136 19; 
 137 120; 138 10; 139 7; 142 289; 143 26; 
 144 15; 145 7; 146 34; 156 7; 158 11; 
 159 4; 163 12; 170 12; 172 1000; 173 181; 
 174 71; 177 8; 186 52; 187 132; 188 57; 
 189 18; 190 9; 191 60; 192 9; 196 5; 
 200 10; 202 22; 204 15; 205 5; 209 20; 
 210 7; 216 26; 217 13; 218 15; 220 16; 
 221 18; 225 214; 226 47; 227 29; 232 9; 
 235 8; 246 65; 247 12; 248 12; 252 6; 
 260 359; 261 91; 262 43; 274 5; 276 4; 
 288 238; 289 65; 290 79; 291 27; 302 4; 
 304 478; 305 131; 306 87; 320 3; 324 673; 
 325 181; 326 146; 327 29; 

Name: M001166_A188027-101-xxx_NA_661973,94_TRUE_MDN35_FAME_Hydantoin, 5-propionate- (3TMS)
Synon: MST N: Hydantoin, 5-propionate- (3TMS)
Synon: RI: 661973,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A188027-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188027-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001166_NA_correct
Synon: METB N: 3- (2,5- Dioxo- 4- Imidazolidinyl)- propoic acid|2,5-dioxo-4-Imidazolidinepropanoic acid
Synon: METB N: Hydantoin-5-propionate
Synon: METB N: Hydantoin-5-Propionate
Synon: METB N: Hydantoin-propionate
Synon: METB CAS: 482373-04-6
Synon: METB KEGG: C05565
Synon: METB InChI: InChI=1S/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)
Synon: METB InChIKey: VWFWNXQAMGDPGG-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c5a21d25-73a8-440a-845c-680ab5d8d575.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H32N2O4Si3
MW: 388,682
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1363
Num Peaks: 329
 70 108; 71 38; 72 309; 76 58; 77 51; 
 78 3; 79 4; 80 6; 81 9; 82 70; 
 83 18; 84 58; 85 142; 86 115; 87 35; 
 88 21; 89 33; 90 4; 91 4; 92 2; 
 93 7; 94 18; 95 10; 96 5; 97 10; 
 98 29; 99 56; 100 653; 101 96; 102 46; 
 103 27; 104 5; 105 11; 106 2; 107 2; 
 108 4; 109 5; 110 14; 111 12; 112 49; 
 113 58; 114 64; 115 58; 116 85; 117 70; 
 118 14; 119 21; 120 3; 121 2; 122 1; 
 123 1; 124 4; 125 5; 126 18; 127 137; 
 128 37; 129 206; 130 52; 131 138; 132 47; 
 133 189; 134 29; 135 19; 136 2; 137 6; 
 138 2; 139 5; 140 63; 141 15; 142 17; 
 143 50; 144 17; 145 11; 146 8; 150 19; 
 151 8; 152 2; 153 6; 154 14; 155 54; 
 156 233; 157 55; 158 89; 159 35; 160 22; 
 161 10; 162 5; 163 4; 164 1; 165 2; 
 166 3; 167 9; 168 11; 169 52; 170 15; 
 171 9; 172 42; 173 38; 174 172; 175 34; 
 176 16; 177 3; 178 1; 179 9; 180 3; 
 181 5; 182 16; 183 120; 184 30; 185 20; 
 186 9; 187 6; 188 25; 189 15; 190 8; 
 191 4; 192 1; 193 2; 194 1; 195 2; 
 196 3; 197 6; 198 7; 199 7; 200 5; 
 201 9; 202 4; 203 4; 204 28; 205 7; 
 206 3; 207 2; 208 1; 209 2; 210 1; 
 211 4; 212 3; 213 8; 214 52; 215 18; 
 216 7; 217 3; 218 7; 219 2; 220 1; 
 221 3; 222 1; 223 1; 224 1; 225 2; 
 226 3; 227 5; 228 26; 229 97; 230 380; 
 231 92; 232 38; 233 6; 234 2; 235 1; 
 236 0; 237 0; 238 1; 239 6; 240 5; 
 241 37; 242 14; 243 55; 244 30; 245 10; 
 246 3; 247 1; 248 1; 249 1; 250 0; 
 251 0; 252 0; 253 2; 254 4; 255 47; 
 256 29; 257 1000; 258 267; 259 111; 260 19; 
 261 4; 262 2; 263 1; 264 1; 265 0; 
 266 0; 267 1; 268 0; 269 3; 270 8; 
 271 15; 272 4; 273 2; 274 1; 275 1; 
 276 1; 277 0; 278 0; 279 0; 280 0; 
 281 1; 282 0; 283 2; 284 1; 285 25; 
 286 6; 287 4; 288 1; 289 1; 290 1; 
 291 0; 292 0; 293 0; 294 0; 296 0; 
 297 1; 298 8; 299 5; 300 3; 301 5; 
 302 2; 303 3; 304 1; 305 1; 306 1; 
 307 1; 308 1; 309 1; 310 1; 311 1; 
 312 1; 313 2; 314 1; 315 6; 316 5; 
 317 2; 318 2; 319 3; 320 1; 321 1; 
 322 1; 323 1; 324 1; 325 1; 326 1; 
 327 1; 328 1; 329 4; 330 3; 331 5; 
 332 3; 333 2; 334 1; 335 1; 336 1; 
 337 1; 338 1; 339 1; 340 1; 341 0; 
 342 1; 343 1; 344 1; 345 1; 346 1; 
 347 0; 348 0; 349 0; 350 0; 351 0; 
 352 0; 353 0; 354 0; 355 0; 356 0; 
 357 0; 358 0; 359 0; 360 0; 363 0; 
 364 0; 369 0; 370 0; 371 1; 372 5; 
 373 153; 374 66; 375 30; 376 8; 377 2; 
 378 0; 379 0; 380 0; 381 0; 382 0; 
 383 0; 385 0; 386 0; 387 8; 388 156; 
 389 55; 390 26; 391 6; 392 1; 393 0; 
 394 0; 395 0; 396 0; 397 0; 398 0; 
 399 0; 400 0; 411 0; 412 0; 413 0; 
 414 0; 415 0; 416 0; 417 0; 431 0; 
 432 0; 450 0; 452 0; 563 0; 

Name: M001019_A188028-101-xxx_NA_636400,62_TRUE_MDN35_FAME_Lysine, N-epsilon-acetyl- (3TMS)
Synon: MST N: Lysine, N-epsilon-acetyl- (3TMS)
Synon: RI: 636400,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A188028-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188028-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001019_L-_correct
Synon: METB N: (2S)-6-(acetylamino)-2-aminohexanoic acid
Synon: METB N: Lysine, N-epsilon-acetyl-
Synon: METB N: N(6)-acetyl-L-lysine
Synon: METB N: N(6)-ACETYLLYSINE
Synon: METB N: N(epsilon)-acetyl-L-lysine
Synon: METB N: N(zeta)-acetyl-L-lysine
Synon: METB N: N(zeta)-acetyllysine
Synon: METB N: N6-Acetyl-L-lysine
Synon: METB N: N-epsilon-Acetyl-L-lysine
Synon: METB N: N-Epsilon-Acetyl-L-Lysine
Synon: METB N: N-Epsilon-acetyllysine
Synon: METB CAS: 692-04-6
Synon: METB KEGG: C02444
Synon: METB InChI: InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
Synon: METB InChIKey: DTERQYGMUDWYAZ-ZETCQYMHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/812e0741-0aad-4cdd-a43f-6c553dade380.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H40N2O3Si3
MW: 404,768
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1364
Num Peaks: 304
 70 21; 71 5; 72 21; 76 9; 77 10; 
 78 2; 79 3; 80 3; 81 2; 82 21; 
 83 5; 84 106; 85 11; 86 12; 87 4; 
 88 3; 89 2; 90 1; 91 1; 92 1; 
 93 1; 94 5; 95 2; 96 7; 97 4; 
 98 1000; 99 78; 100 70; 101 13; 102 37; 
 103 11; 104 5; 105 2; 106 1; 107 1; 
 108 2; 109 1; 110 2; 111 1; 112 6; 
 113 3; 114 9; 115 16; 116 18; 117 15; 
 118 3; 119 3; 120 1; 121 1; 122 0; 
 123 1; 124 1; 125 8; 126 58; 127 6; 
 128 23; 129 14; 130 26; 131 14; 132 13; 
 133 18; 134 4; 135 4; 136 3; 137 1; 
 138 1; 139 1; 140 5; 141 2; 142 10; 
 143 5; 144 14; 145 51; 146 10; 150 2; 
 151 1; 152 1; 153 1; 154 10; 155 6; 
 156 58; 157 10; 158 36; 159 11; 160 3; 
 161 1; 162 0; 163 2; 164 1; 165 0; 
 166 2; 167 1; 168 18; 169 6; 170 6; 
 171 2; 172 15; 173 22; 174 7; 175 2; 
 176 1; 177 0; 178 0; 179 0; 180 0; 
 181 1; 182 3; 183 1; 184 10; 185 3; 
 186 12; 187 4; 188 2; 189 1; 190 38; 
 191 8; 192 4; 193 1; 194 0; 195 1; 
 196 5; 197 52; 198 21; 199 8; 200 4; 
 201 1; 202 3; 203 2; 204 7; 205 2; 
 206 1; 207 1; 208 1; 209 3; 210 2; 
 211 1; 212 0; 213 1; 214 1; 215 5; 
 216 3; 217 1; 218 19; 219 4; 220 2; 
 221 1; 222 0; 223 0; 224 0; 225 2; 
 226 1; 227 1; 228 1; 229 0; 230 3; 
 231 1; 232 1; 233 0; 234 0; 235 0; 
 236 0; 237 0; 238 0; 239 0; 240 3; 
 241 1; 242 1; 243 1; 244 1; 245 0; 
 246 0; 247 0; 248 0; 249 0; 250 0; 
 251 0; 252 0; 253 0; 254 0; 255 0; 
 256 7; 257 2; 258 6; 259 1; 260 1; 
 261 0; 262 0; 263 0; 264 1; 265 0; 
 266 0; 267 0; 268 0; 269 0; 270 0; 
 271 1; 272 1; 273 1; 274 1; 275 0; 
 276 0; 277 0; 278 0; 279 0; 280 0; 
 281 0; 282 1; 283 0; 284 0; 285 0; 
 286 0; 287 24; 288 7; 289 3; 290 1; 
 291 0; 292 1; 293 0; 294 0; 295 0; 
 296 0; 297 1; 298 1; 299 11; 300 3; 
 301 1; 302 0; 303 0; 304 0; 305 0; 
 306 0; 307 0; 308 0; 309 0; 310 0; 
 311 0; 313 0; 314 1; 315 1; 316 1; 
 317 0; 318 0; 319 0; 320 0; 321 0; 
 322 0; 323 0; 324 0; 326 0; 329 0; 
 330 0; 331 0; 332 0; 333 0; 334 0; 
 340 0; 341 0; 342 0; 345 0; 346 0; 
 347 0; 348 0; 349 0; 350 0; 351 0; 
 352 0; 353 0; 354 0; 355 0; 356 0; 
 357 0; 359 1; 360 0; 361 1; 362 0; 
 363 0; 364 0; 371 0; 372 0; 373 0; 
 377 0; 379 0; 380 0; 381 0; 382 0; 
 388 0; 389 10; 390 4; 391 2; 392 0; 
 393 0; 394 0; 402 0; 403 0; 404 16; 
 405 6; 406 3; 407 1; 408 0; 409 0; 
 413 0; 430 0; 452 0; 468 0; 

Name: M000276_A188029-101-xxx_NA_645265,88_TRUE_MDN35_FAME_Orotic acid, 4,5-dihydro- (4TMS)
Synon: MST N: Orotic acid, 4,5-dihydro- (4TMS)
Synon: RI: 645265,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A188029-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188029-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000276_L-_correct
Synon: METB N: (4S)-2,6-dioxohexahydropyrimidine-4-carboxylic acid
Synon: METB N: (S)-4,5-dihydroorotic acid
Synon: METB N: (S)-dihydroorotic acid
Synon: METB N: 2,6-Dioxohexahydro-4-pyrimidinecarboxylic acid
Synon: METB N: Dihydro-L-orotic acid
Synon: METB N: L-Dihydroorotate
Synon: METB N: L-Dihydroorotic acid
Synon: METB N: L-Hydroorotic acid
Synon: METB N: Orotic acid, 4,5-dihydro-
Synon: METB N: Orotic acid, 4,5-dihydro-, L-
Synon: METB N: Pyrimidine-4-carboxylic acid, 2,6-dioxohexahydro-, L-
Synon: METB CAS: 5988-19-2
Synon: METB KEGG: C00337
Synon: METB MAPMAN: Dihydroorotate
Synon: METB InChI: InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
Synon: METB InChIKey: UFIVEPVSAGBUSI-REOHCLBHSA-N
Synon: METB CLASS: Pyrimidine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8a7e182f-7050-49ab-be8e-f24edc356249.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H38N2O4Si4
MW: 446,837
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1365
Num Peaks: 323
 70 107; 71 43; 72 271; 76 20; 77 11; 
 80 70; 81 6; 82 8; 83 26; 84 43; 
 85 41; 86 38; 87 24; 88 6; 89 14; 
 90 2; 91 2; 92 1; 94 3; 95 4; 
 96 325; 97 30; 98 31; 99 178; 100 305; 
 101 47; 102 28; 103 29; 104 5; 105 14; 
 106 2; 107 1; 108 1; 109 3; 110 9; 
 111 10; 112 14; 113 26; 114 11; 115 35; 
 116 18; 117 50; 118 9; 119 21; 120 3; 
 121 15; 122 1; 123 2; 124 8; 125 6; 
 126 34; 127 12; 128 8; 129 13; 130 18; 
 131 163; 132 42; 133 203; 134 29; 135 17; 
 136 2; 137 1; 138 2; 139 5; 140 127; 
 141 36; 142 23; 143 31; 144 10; 145 11; 
 146 13; 150 12; 151 4; 152 2; 153 3; 
 154 32; 155 7; 156 10; 157 26; 158 30; 
 159 15; 160 10; 161 5; 162 2; 163 4; 
 164 1; 165 2; 166 2; 167 17; 168 20; 
 169 9; 170 17; 171 18; 172 22; 173 83; 
 174 78; 175 27; 176 9; 177 3; 178 1; 
 179 1; 180 1; 181 2; 182 8; 183 5; 
 184 7; 185 9; 186 7; 187 6; 188 20; 
 189 17; 190 30; 191 14; 192 4; 193 2; 
 194 1; 195 18; 196 4; 197 4; 198 15; 
 199 11; 200 24; 201 12; 202 6; 203 3; 
 204 9; 205 7; 206 3; 207 3; 208 1; 
 209 1; 210 1; 211 2; 212 9; 213 17; 
 214 67; 215 39; 216 15; 217 11; 218 3; 
 219 1; 220 1; 221 10; 222 3; 223 2; 
 224 1; 225 3; 226 2; 227 3; 228 18; 
 229 9; 230 8; 231 4; 232 3; 233 1; 
 234 1; 235 0; 236 0; 237 0; 238 0; 
 239 7; 240 7; 241 93; 242 98; 243 43; 
 244 15; 245 6; 246 6; 247 2; 248 1; 
 249 1; 250 0; 251 0; 252 0; 253 2; 
 254 6; 255 31; 256 47; 257 32; 258 19; 
 259 5; 260 2; 261 1; 262 1; 263 1; 
 264 0; 268 1; 269 4; 270 1; 271 1; 
 272 2; 273 1; 274 1; 275 1; 276 1; 
 277 1; 278 0; 279 0; 282 0; 283 6; 
 284 16; 285 5; 286 3; 287 2; 288 12; 
 289 4; 290 2; 291 1; 292 1; 293 0; 
 294 0; 297 0; 298 0; 299 1; 300 1; 
 301 8; 302 139; 303 47; 304 22; 305 5; 
 306 2; 307 1; 308 0; 311 1; 312 0; 
 313 5; 314 3; 315 9; 316 46; 317 17; 
 318 8; 319 2; 320 1; 321 0; 322 0; 
 323 0; 324 0; 325 1; 326 2; 327 28; 
 328 76; 329 1000; 330 327; 331 156; 332 35; 
 333 9; 334 2; 335 1; 336 0; 337 0; 
 338 0; 339 1; 341 0; 343 1; 347 0; 
 348 0; 349 0; 350 0; 351 0; 352 0; 
 353 0; 354 0; 355 1; 356 27; 357 12; 
 358 8; 359 5; 360 1; 361 0; 368 0; 
 370 0; 371 0; 372 0; 373 1; 374 1; 
 375 0; 378 0; 379 0; 380 0; 381 0; 
 382 0; 383 0; 384 0; 385 0; 386 0; 
 387 1; 388 0; 389 0; 396 0; 397 0; 
 398 0; 399 0; 400 0; 401 2; 402 1; 
 403 2; 404 1; 405 1; 406 0; 407 0; 
 413 0; 414 0; 415 0; 416 0; 417 1; 
 418 1; 419 0; 420 0; 430 2; 431 25; 
 432 12; 433 6; 434 2; 435 0; 436 0; 
 445 6; 446 68; 447 34; 448 17; 449 5; 
 450 1; 451 0; 578 0; 

Name: M001207_A188031-101-xxx_NA_644849,81_PRED_MDN35_FAME_Artemisinic acid
Synon: MST N: Artemisinic acid
Synon: RI: 644849,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A188031-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188031-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001207__preferred
Synon: METB N: 1-Naphthaleneacetic acid, 1,2,3,4,4a,5,6,8a-octahydro-4,7-dimethyl-.alpha.-methylene-, (1R,4R,4aS,8aR)-
Synon: METB N: Arteannuic acid
Synon: METB N: Artemisic acid
Synon: METB N: artemisinic acid
Synon: METB N: Artemisinic acid
Synon: METB N: Qinghao acid
Synon: METB InChI: InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12+,13+,14+/m1/s1
Synon: METB InChIKey: PLQMEXSCSAIXGB-SAXRGWBVSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/222f86b0-6f56-4d85-98b2-f1b0e146a747.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H22O2
MW: 234,335
CAS#: 80286-58-4
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1366
Num Peaks: 235
 70 44; 71 36; 72 20; 76 9; 77 394; 
 78 94; 79 588; 80 111; 81 376; 82 79; 
 83 47; 84 8; 85 15; 86 15; 87 114; 
 88 15; 89 18; 90 7; 91 469; 92 219; 
 93 718; 94 244; 95 153; 96 28; 97 22; 
 98 18; 99 28; 100 16; 101 4; 102 13; 
 103 46; 104 25; 105 301; 106 68; 107 228; 
 108 72; 109 41; 110 11; 111 27; 112 5; 
 113 13; 114 5; 115 74; 116 26; 117 75; 
 118 30; 119 514; 120 73; 121 1000; 122 146; 
 123 50; 124 70; 125 15; 126 8; 127 27; 
 128 35; 129 28; 130 9; 131 75; 132 43; 
 133 100; 134 29; 135 41; 136 184; 137 36; 
 138 60; 139 12; 140 8; 141 17; 142 21; 
 143 16; 144 6; 145 62; 146 18; 150 18; 
 151 10; 152 9; 153 5; 154 3; 155 5; 
 156 2; 157 5; 158 9; 159 34; 160 35; 
 161 54; 162 40; 163 20; 164 8; 165 10; 
 166 6; 167 2; 168 2; 169 2; 170 1; 
 171 3; 172 3; 173 34; 174 14; 175 5; 
 176 3; 177 21; 178 38; 179 17; 180 10; 
 181 2; 182 1; 183 6; 184 1; 185 1; 
 186 1; 187 10; 188 32; 189 69; 190 10; 
 191 12; 192 32; 193 7; 194 1; 195 0; 
 196 0; 197 1; 198 2; 199 2; 200 1; 
 201 17; 202 3; 203 1; 205 20; 206 38; 
 207 5; 208 6; 209 2; 210 0; 212 0; 
 213 0; 214 0; 215 1; 216 26; 217 6; 
 218 2; 219 26; 220 4; 221 1; 222 0; 
 224 0; 227 0; 230 0; 232 2; 233 1; 
 234 131; 235 22; 236 3; 237 0; 238 0; 
 239 0; 240 0; 258 0; 259 0; 261 0; 
 264 0; 265 0; 281 0; 284 0; 289 0; 
 295 0; 302 0; 307 0; 312 0; 314 0; 
 321 0; 327 0; 332 0; 343 0; 349 0; 
 353 0; 361 0; 366 0; 378 0; 380 0; 
 400 0; 401 0; 407 0; 411 0; 416 0; 
 417 0; 424 0; 439 0; 443 0; 445 0; 
 450 0; 455 0; 463 0; 465 0; 467 0; 
 470 0; 473 0; 483 0; 485 0; 486 0; 
 490 0; 497 0; 498 0; 502 0; 504 0; 
 507 0; 511 0; 515 0; 523 0; 525 0; 
 530 0; 531 0; 532 0; 536 0; 539 0; 
 543 0; 547 0; 548 0; 551 0; 567 0; 
 568 0; 569 0; 572 0; 574 0; 575 0; 
 578 0; 582 0; 584 0; 585 0; 586 0; 
 588 0; 590 0; 594 0; 597 0; 598 0; 

Name: M000000_A188032-101-xxx_NA_648067,88_PRED_MDN35_FAME_NA_234_161_81
Synon: MST N: NA_234_161_81
Synon: RI: 648067,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A188032-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188032-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5afa1aa7-8016-4144-8edc-172e56e2a0e2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1367
Num Peaks: 315
 70 16; 71 49; 72 12; 76 15; 77 260; 
 78 69; 79 236; 80 37; 81 1000; 82 66; 
 83 43; 84 6; 85 9; 86 10; 87 17; 
 88 5; 89 21; 90 4; 91 460; 92 90; 
 93 249; 94 44; 95 136; 96 13; 97 20; 
 98 4; 99 4; 100 3; 101 4; 102 16; 
 103 60; 104 28; 105 690; 106 66; 107 63; 
 108 36; 109 79; 110 7; 111 15; 112 4; 
 113 2; 114 1; 115 145; 116 54; 117 154; 
 118 46; 119 651; 120 57; 121 168; 122 21; 
 124 17; 125 1; 126 4; 127 33; 128 92; 
 129 90; 130 29; 131 132; 132 71; 133 206; 
 134 45; 135 16; 136 25; 137 3; 138 4; 
 139 8; 140 3; 141 30; 142 21; 143 34; 
 144 19; 145 186; 146 32; 150 10; 151 12; 
 152 6; 153 10; 154 4; 155 4; 156 2; 
 157 9; 158 7; 159 90; 160 112; 161 959; 
 162 149; 163 26; 164 6; 165 3; 166 10; 
 167 3; 168 3; 169 2; 171 4; 172 2; 
 173 54; 174 13; 175 5; 176 1; 177 8; 
 178 28; 179 5; 182 1; 183 1; 184 0; 
 186 0; 188 32; 189 197; 190 32; 191 5; 
 192 6; 194 1; 195 3; 196 1; 197 0; 
 201 6; 203 0; 204 0; 205 6; 206 6; 
 210 0; 213 0; 214 0; 215 0; 216 5; 
 217 1; 219 10; 220 2; 222 0; 223 0; 
 224 0; 225 0; 226 0; 228 0; 229 0; 
 230 0; 233 1; 234 243; 235 41; 236 1; 
 237 0; 240 0; 241 0; 242 0; 244 0; 
 246 0; 247 0; 252 0; 259 0; 261 0; 
 262 0; 263 0; 264 0; 266 0; 267 1; 
 269 0; 274 0; 275 1; 277 0; 278 0; 
 282 0; 283 0; 284 0; 286 0; 290 0; 
 293 0; 296 0; 297 0; 298 0; 299 0; 
 300 0; 306 0; 307 0; 308 0; 313 0; 
 315 0; 316 0; 317 0; 320 0; 325 0; 
 328 0; 329 0; 330 0; 333 0; 334 0; 
 335 0; 336 0; 337 0; 344 0; 347 0; 
 348 0; 349 0; 351 0; 354 0; 355 0; 
 357 0; 358 0; 359 0; 360 0; 362 0; 
 363 0; 364 0; 365 0; 366 1; 367 0; 
 369 0; 371 0; 373 0; 374 0; 379 0; 
 380 0; 381 0; 382 0; 383 1; 384 0; 
 385 0; 386 0; 389 0; 395 0; 396 0; 
 399 0; 400 0; 401 1; 402 0; 403 0; 
 405 0; 407 0; 409 1; 410 0; 421 0; 
 423 1; 426 0; 429 0; 438 0; 441 0; 
 443 0; 445 0; 446 0; 447 0; 450 0; 
 452 0; 453 0; 460 1; 461 0; 464 0; 
 465 0; 466 0; 469 0; 473 0; 474 0; 
 475 0; 479 0; 482 0; 483 0; 484 0; 
 486 0; 487 0; 488 0; 489 0; 490 0; 
 491 0; 492 0; 494 0; 495 0; 498 0; 
 500 0; 501 0; 504 0; 506 0; 507 0; 
 509 0; 510 0; 511 0; 512 0; 513 0; 
 515 0; 523 0; 524 0; 525 0; 527 0; 
 529 0; 530 0; 531 0; 532 0; 534 0; 
 536 0; 538 0; 543 0; 544 0; 547 0; 
 548 0; 552 0; 554 0; 556 0; 559 0; 
 565 0; 566 0; 567 0; 568 0; 569 0; 
 574 0; 575 0; 577 0; 579 0; 582 0; 
 583 0; 586 0; 588 0; 590 0; 592 0; 
 594 0; 595 0; 596 0; 597 0; 598 0; 

Name: M000000_A188033-101-xxx_NA_643242,81_PRED_MDN35_FAME_N-(3-Oxohexanoyl)-homoserine-lactone_1MeOX
Synon: MST N: N-(3-Oxohexanoyl)-homoserine-lactone_1MeOX
Synon: RI: 643242,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A188033-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188033-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3dfd68f0-5677-4980-a0b2-169abd181bc9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1368
Num Peaks: 118
 70 122; 71 39; 72 96; 76 4; 77 4; 
 78 4; 79 4; 80 60; 81 45; 82 394; 
 83 235; 84 309; 85 125; 86 171; 87 510; 
 88 31; 89 10; 90 1; 91 2; 92 4; 
 93 5; 94 150; 95 23; 96 36; 97 33; 
 98 102; 99 29; 100 244; 101 41; 102 53; 
 103 4; 104 1; 105 3; 106 2; 107 6; 
 108 13; 109 39; 110 1000; 111 156; 112 72; 
 113 81; 114 167; 115 34; 116 8; 117 2; 
 118 2; 119 2; 120 3; 121 3; 122 3; 
 123 17; 124 10; 125 52; 126 632; 127 46; 
 128 41; 129 7; 130 3; 131 1; 132 1; 
 133 2; 134 2; 135 4; 136 5; 137 13; 
 138 10; 139 48; 140 16; 141 111; 142 84; 
 143 48; 144 6; 145 1; 146 1; 150 3; 
 151 8; 152 12; 153 78; 154 14; 155 7; 
 156 2; 157 1; 158 1; 159 1; 163 1; 
 164 1; 165 17; 166 6; 167 8; 168 2; 
 169 13; 170 3; 171 1; 172 1; 177 3; 
 181 6; 182 3; 183 38; 184 7; 185 1; 
 190 1; 193 4; 194 2; 195 9; 196 3; 
 197 1; 199 1; 207 1; 209 2; 211 594; 
 212 67; 213 9; 214 2; 225 1; 227 10; 
 228 1; 242 14; 243 3; 

Name: M000000_A188034-101-xxx_NA_645139,88_PRED_MDN35_FAME_Chorismic-acid_3TMS
Synon: MST N: Chorismic-acid_3TMS
Synon: RI: 645139,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A188034-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A188034-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9ae50f85-8643-448d-a178-ada8ed9ea0d9.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1369
Num Peaks: 244
 70 13; 71 15; 76 307; 77 92; 78 17; 
 79 18; 80 3; 81 7; 82 11; 83 80; 
 84 73; 85 24; 86 8; 87 14; 89 233; 
 90 73; 91 159; 92 134; 93 52; 94 6; 
 95 18; 96 12; 97 17; 98 18; 99 17; 
 100 7; 101 18; 103 128; 104 298; 105 116; 
 106 16; 107 19; 108 5; 109 11; 110 7; 
 111 20; 112 38; 113 9; 115 224; 116 34; 
 117 78; 118 153; 119 208; 120 47; 121 91; 
 122 66; 123 18; 124 8; 126 652; 127 148; 
 128 22; 129 22; 130 6; 131 37; 133 243; 
 134 72; 135 122; 136 22; 137 20; 138 6; 
 139 4; 140 1; 141 7; 142 6; 143 23; 
 144 21; 145 253; 146 48; 150 56; 151 102; 
 152 15; 153 7; 154 2; 155 2; 157 24; 
 158 5; 159 18; 161 284; 162 49; 163 61; 
 164 14; 165 49; 166 37; 167 18; 168 4; 
 169 3; 171 180; 172 24; 173 178; 174 33; 
 175 140; 176 29; 177 87; 178 93; 179 52; 
 180 13; 181 15; 182 3; 183 2; 184 1; 
 185 4; 186 3; 187 7; 189 75; 190 34; 
 191 47; 192 35; 193 187; 194 46; 195 76; 
 196 13; 197 6; 198 1; 199 4; 201 39; 
 202 9; 203 105; 204 20; 205 21; 206 55; 
 207 67; 208 17; 209 38; 210 11; 211 5; 
 212 1; 213 1; 214 1; 215 3; 217 63; 
 218 45; 219 319; 220 59; 221 32; 222 5; 
 223 74; 224 17; 225 9; 226 2; 227 1; 
 229 3; 230 1; 231 6; 232 3; 233 18; 
 234 109; 235 141; 236 29; 237 17; 238 3; 
 239 2; 240 1; 241 1; 242 1; 243 1; 
 244 1; 245 4; 247 842; 248 162; 249 63; 
 250 9; 251 102; 252 25; 253 14; 254 3; 
 255 1; 256 1; 257 1; 258 1; 259 3; 
 261 47; 262 34; 263 172; 264 36; 265 38; 
 266 16; 267 129; 268 29; 269 15; 270 3; 
 271 1; 272 1; 273 1; 274 1; 275 3; 
 276 2; 277 16; 278 5; 279 7; 280 26; 
 281 15; 282 26; 283 7; 284 3; 285 1; 
 289 1; 291 11; 292 5; 293 15; 294 6; 
 295 14; 296 4; 297 1; 303 1; 305 1; 
 307 86; 308 27; 309 13; 310 3; 311 1; 
 319 6; 320 2; 321 7; 322 2; 323 15; 
 324 13; 325 4; 326 1; 335 27; 337 1000; 
 338 393; 339 161; 340 28; 341 6; 342 2; 
 343 1; 345 1; 346 1; 347 1; 351 47; 
 352 519; 353 143; 354 58; 355 12; 356 3; 
 357 1; 358 1; 359 1; 361 1; 364 1; 
 367 1; 370 1; 425 2; 426 1; 

Name: M000633_A189001-101-xxx_NA_587272,38_PRED_MDN35_FAME_Mannose (1MEOX) (5TMS) BP
Synon: MST N: Mannose (1MEOX) (5TMS) BP
Synon: RI: 587272,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A189001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189001-101-xxx_
Synon: MST SEL MASS: 160|319|229|343|305
Synon: METB: M000633_DL-_correct
Synon: METB N: Carubinose
Synon: METB N: D(+)-Mannose
Synon: METB N: D-(+)-Mannose
Synon: METB N: D-mannopyranose
Synon: METB N: D-Mannopyranose
Synon: METB N: D-Mannose
Synon: METB N: Mannose
Synon: METB N: Seminose
Synon: METB KEGG: C00198
Synon: METB MAPMAN: mannose
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2
Synon: METB InChIKey: GZCGUPFRVQAUEE-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: METB: M000633_D-(+)-_preferred
Synon: METB N: Carubinose
Synon: METB N: D(+)-Mannose
Synon: METB N: D-(+)-Mannose
Synon: METB N: D-mannopyranose
Synon: METB N: D-Mannopyranose
Synon: METB N: D-Mannose
Synon: METB N: Mannose
Synon: METB N: Seminose
Synon: METB CAS: 3458-28-4
Synon: METB KEGG: C00031
Synon: METB MAPMAN: mannose
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1
Synon: METB InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/98065b9f-9b4f-4e61-b8ce-444d7378fc0a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1376
Num Peaks: 168
 70 19; 71 19; 72 108; 76 25; 77 24; 
 82 13; 83 65; 84 17; 85 23; 86 16; 
 87 37; 88 24; 89 426; 90 36; 91 18; 
 96 19; 97 23; 98 9; 99 21; 100 91; 
 101 97; 102 48; 103 990; 104 99; 105 109; 
 106 13; 111 12; 112 6; 113 20; 114 27; 
 115 35; 116 36; 117 484; 118 47; 119 60; 
 120 6; 121 4; 126 10; 127 17; 128 11; 
 129 546; 130 90; 131 153; 132 25; 133 428; 
 134 54; 135 29; 136 4; 141 9; 142 12; 
 143 62; 144 8; 145 18; 146 7; 150 15; 
 151 6; 154 8; 155 5; 156 5; 157 376; 
 158 56; 159 33; 160 761; 161 145; 162 34; 
 163 51; 164 7; 165 4; 168 4; 169 24; 
 170 5; 171 4; 172 16; 173 20; 174 8; 
 175 25; 176 4; 177 33; 178 8; 179 3; 
 180 4; 182 7; 185 4; 186 13; 187 10; 
 188 10; 189 123; 190 35; 191 61; 192 11; 
 193 7; 196 5; 200 8; 201 36; 202 10; 
 203 25; 204 117; 205 1000; 206 201; 207 102; 
 208 12; 209 4; 210 7; 214 25; 215 10; 
 216 11; 217 418; 218 87; 219 39; 220 12; 
 221 31; 222 8; 223 4; 228 4; 229 133; 
 230 38; 231 36; 232 9; 233 68; 234 22; 
 235 27; 236 5; 237 3; 240 3; 242 9; 
 243 13; 244 11; 245 13; 246 12; 247 8; 
 248 4; 259 6; 260 4; 262 5; 265 3; 
 268 16; 269 7; 270 4; 273 9; 274 12; 
 275 5; 277 33; 278 10; 279 6; 291 35; 
 292 10; 293 5; 300 7; 305 20; 306 9; 
 307 24; 308 8; 309 5; 318 12; 319 770; 
 320 233; 321 112; 322 23; 331 4; 333 3; 
 337 11; 338 4; 339 2; 342 3; 347 3; 
 358 3; 374 4; 376 5; 

Name: M000040_A189002-101-xxx_NA_591351,81_TRUE_MDN35_FAME_Glucose (1MEOX) (5TMS) MP
Synon: MST N: Glucose (1MEOX) (5TMS) MP
Synon: RI: 591351,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A189002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189002-101-xxx_
Synon: MST SEL MASS: 160|319|229|343|305
Synon: METB: M000040_D-, pyr-_preferred
Synon: METB N: D-()-Glucose
Synon: METB N: D-(+)-Glucose
Synon: METB N: Dextrose
Synon: METB N: D-Glc
Synon: METB N: D-Glcp
Synon: METB N: D-glucopyranose
Synon: METB N: D-Glucose
Synon: METB N: Glucopyranose
Synon: METB N: glucose
Synon: METB N: Glucose
Synon: METB N: Grape sugar
Synon: METB CAS: 50-99-7
Synon: METB KEGG: C00031
Synon: METB MAPMAN: glucose
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1
Synon: METB InChIKey: WQZGKKKJIJFFOK-GASJEMHNSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c80d28b5-9888-4e14-8500-db2d04414d88.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 25 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1377
Num Peaks: 157
 70 18; 71 29; 72 74; 76 16; 82 25; 
 83 55; 84 16; 85 25; 86 28; 87 23; 
 88 21; 89 239; 90 22; 91 13; 97 16; 
 98 7; 99 21; 100 62; 101 71; 102 43; 
 103 584; 104 57; 105 128; 106 14; 107 6; 
 111 9; 112 9; 113 20; 114 59; 115 35; 
 116 32; 117 434; 118 48; 119 41; 126 8; 
 127 17; 128 28; 129 469; 130 91; 131 119; 
 132 22; 133 288; 134 43; 135 24; 140 7; 
 141 9; 142 25; 143 64; 144 13; 145 37; 
 146 9; 150 18; 151 11; 155 11; 156 10; 
 157 364; 158 71; 159 33; 160 851; 161 143; 
 162 43; 163 46; 164 8; 168 8; 169 14; 
 170 8; 172 17; 173 22; 174 14; 175 25; 
 176 7; 177 25; 178 7; 186 16; 187 8; 
 189 143; 190 43; 191 93; 192 17; 193 10; 
 196 6; 198 6; 200 8; 201 35; 202 11; 
 203 22; 204 189; 205 1000; 206 200; 207 102; 
 208 15; 210 16; 214 7; 215 15; 216 48; 
 217 536; 218 109; 219 49; 220 9; 221 36; 
 222 9; 228 8; 229 150; 230 42; 231 66; 
 232 24; 233 34; 234 24; 235 9; 240 7; 
 241 6; 242 8; 243 12; 244 19; 245 10; 
 246 18; 247 10; 248 6; 256 9; 259 6; 
 260 7; 262 30; 263 9; 265 8; 268 7; 
 269 14; 270 7; 274 30; 275 10; 276 7; 
 277 36; 278 13; 279 8; 291 51; 292 16; 
 293 11; 300 12; 302 5; 305 30; 306 13; 
 307 31; 308 12; 318 18; 319 895; 320 280; 
 321 139; 322 31; 323 8; 331 7; 332 6; 
 333 5; 343 11; 344 7; 364 23; 365 12; 
 374 10; 376 9; 

Name: M000639_A189003-101-xxx_NA_619566,38_PRED_MDN35_FAME_Galactonic acid-1,4-lactone (4TMS)
Synon: MST N: Galactonic acid-1,4-lactone (4TMS)
Synon: RI: 619566,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A189003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189003-101-xxx_
Synon: MST SEL MASS: 217|451|466|333|305
Synon: METB: M000639_DL-_correct
Synon: METB N: 1,4-D-Galactonolactone
Synon: METB N: D-(-)-Galactonic acid gamma-lactone
Synon: METB N: D-galactonic acid gamma-lactone
Synon: METB N: D-Galactonic acid gamma-lactone
Synon: METB N: D-Galactonic acid g-lactone
Synon: METB N: D-Galactonic acid, gamma-lactone
Synon: METB N: D-galactono-1,4-lactone
Synon: METB N: Galactonic acid gamma-lactone
Synon: METB N: Galactonic acid-1,4-lactone
Synon: METB N: gamma-D-Galactonolactone
Synon: METB CAS: 2782-07-2
Synon: METB KEGG: C01040
Synon: METB MAPMAN: Galactonate-gamma-lactone
Synon: METB InChI: InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1
Synon: METB InChIKey: SXZYCXMUPBBULW-AIHAYLRMSA-N
Synon: METB CLASS: Acid (Hexonic, lactone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/649a6577-f928-4e59-9ef6-a275412d3d21.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H42O6Si4
MW: 466,865
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1378
Num Peaks: 171
 70 17; 71 19; 72 75; 76 38; 77 51; 
 78 5; 79 12; 81 117; 82 9; 83 16; 
 84 6; 85 24; 86 7; 87 33; 88 15; 
 89 66; 90 8; 91 7; 95 9; 96 4; 
 97 62; 98 8; 99 31; 100 7; 101 85; 
 102 48; 103 589; 104 56; 105 36; 106 4; 
 107 4; 111 32; 112 4; 113 21; 114 5; 
 115 39; 116 34; 117 212; 118 24; 119 44; 
 120 5; 121 4; 125 8; 127 19; 128 5; 
 129 273; 130 51; 131 108; 132 21; 133 297; 
 134 44; 135 33; 136 4; 141 9; 142 13; 
 143 102; 144 14; 145 20; 146 4; 150 15; 
 151 10; 152 3; 153 15; 154 4; 155 39; 
 156 11; 157 34; 158 5; 159 9; 161 10; 
 163 10; 169 51; 170 9; 171 30; 172 4; 
 173 11; 175 19; 176 4; 177 21; 178 4; 
 184 4; 185 4; 187 4; 189 265; 190 53; 
 191 91; 192 16; 193 28; 194 4; 197 19; 
 199 5; 201 9; 202 4; 203 26; 204 137; 
 205 168; 206 39; 207 25; 208 4; 215 22; 
 216 10; 217 1000; 218 211; 219 184; 220 43; 
 221 33; 222 8; 223 4; 227 26; 228 6; 
 229 19; 230 43; 231 26; 232 9; 233 10; 
 241 6; 242 3; 243 95; 244 56; 245 74; 
 246 25; 247 11; 248 3; 257 5; 258 5; 
 259 21; 260 5; 261 7; 262 10; 263 4; 
 265 4; 271 52; 272 12; 273 9; 277 8; 
 291 13; 292 23; 293 9; 294 4; 304 7; 
 305 106; 306 37; 307 25; 308 7; 317 12; 
 318 14; 319 14; 320 5; 322 6; 331 11; 
 332 10; 333 88; 334 87; 335 66; 336 24; 
 337 8; 348 31; 349 11; 350 5; 360 4; 
 361 58; 362 20; 363 12; 451 14; 452 7; 
 453 4; 465 6; 466 46; 467 23; 468 12; 
 469 4; 

Name: M000631_A189004-101-xxx_NA_593592,06_TRUE_MDN35_FAME_Gluconic acid, 2-oxo- (1MEOX) (5TMS) BP
Synon: MST N: Gluconic acid, 2-oxo- (1MEOX) (5TMS) BP
Synon: RI: 593592,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A189004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189004-101-xxx_
Synon: MST SEL MASS: 349|378|186|201|390
Synon: METB: M000631_DL-_correct
Synon: METB N: 2-dehydro-D-gluconic acid
Synon: METB N: 2-Keto-D-gluconic acid
Synon: METB N: 2-ketogluconic acid
Synon: METB N: 2-Oxogluconic acid
Synon: METB N: D-arabino-hex-2-ulosonic acid
Synon: METB N: Gluconic acid, 2-oxo-
Synon: METB KEGG: C03342
Synon: METB InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)
Synon: METB InChIKey: VBUYCZFBVCCYFD-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hexonic, oxo)
Synon: METB: M000631_D-_preferred
Synon: METB N: 2-dehydro-D-gluconic acid
Synon: METB N: 2-Keto-D-gluconic acid
Synon: METB N: 2-ketogluconic acid
Synon: METB N: 2-Oxogluconic acid
Synon: METB N: D-arabino-hex-2-ulosonic acid
Synon: METB N: Gluconic acid, 2-oxo-
Synon: METB KEGG: C03342
Synon: METB MAPMAN: 2-Oxogluconate
Synon: METB InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1
Synon: METB InChIKey: VBUYCZFBVCCYFD-JJYYJPOSSA-N
Synon: METB CLASS: Acid (Hexonic, oxo)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6a92e3e4-c65c-4e1b-a0ba-27235f240d7c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H53NO7Si5
MW: 584,087
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1379
Num Peaks: 162
 70 17; 71 12; 72 61; 76 13; 77 14; 
 82 3; 83 7; 84 62; 85 22; 86 23; 
 87 19; 88 12; 89 233; 90 21; 91 10; 
 94 4; 95 3; 96 8; 97 3; 98 11; 
 99 11; 100 16; 101 48; 102 27; 103 1000; 
 104 94; 105 56; 106 4; 111 4; 112 3; 
 113 26; 114 20; 115 16; 116 16; 117 199; 
 118 21; 119 24; 120 3; 124 3; 126 13; 
 127 6; 128 10; 129 93; 130 16; 131 75; 
 132 14; 133 190; 134 27; 135 15; 140 4; 
 141 4; 142 13; 143 24; 144 5; 145 10; 
 146 4; 150 7; 151 4; 152 3; 154 3; 
 156 3; 157 13; 158 11; 159 7; 160 3; 
 161 5; 163 23; 164 4; 166 3; 168 4; 
 170 5; 171 4; 172 112; 173 25; 174 11; 
 175 16; 176 3; 177 13; 182 4; 184 38; 
 185 7; 186 184; 187 43; 188 23; 189 83; 
 190 21; 191 60; 192 11; 193 6; 194 4; 
 198 7; 200 7; 201 187; 202 39; 203 23; 
 204 61; 205 72; 206 15; 207 15; 208 3; 
 210 6; 212 4; 214 19; 215 5; 216 14; 
 217 428; 218 88; 219 47; 220 6; 221 21; 
 222 5; 223 3; 228 2; 229 5; 230 8; 
 231 9; 232 3; 240 4; 242 3; 244 2; 
 246 5; 256 5; 258 7; 259 8; 260 4; 
 261 3; 276 42; 277 52; 278 19; 279 5; 
 284 3; 288 16; 289 5; 290 5; 291 9; 
 292 4; 302 3; 303 3; 305 3; 306 3; 
 307 61; 308 17; 309 8; 314 4; 319 4; 
 332 4; 346 3; 347 3; 348 10; 349 256; 
 350 90; 351 41; 352 8; 353 2; 378 25; 
 379 9; 380 3; 390 8; 391 2; 447 2; 
 478 2; 568 2; 

Name: M000040_A189005-101-xxx_NA_644536,81_PRED_MDN35_FAME_Glucopyranose, D- (5TMS)
Synon: MST N: Glucopyranose, D- (5TMS)
Synon: RI: 644536,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A189005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189005-101-xxx_
Synon: MST SEL MASS: 191|204|217|129|117
Synon: METB: M000040_D-, pyr-_preferred
Synon: METB N: D-()-Glucose
Synon: METB N: D-(+)-Glucose
Synon: METB N: Dextrose
Synon: METB N: D-Glc
Synon: METB N: D-Glcp
Synon: METB N: D-glucopyranose
Synon: METB N: D-Glucose
Synon: METB N: Glucopyranose
Synon: METB N: glucose
Synon: METB N: Glucose
Synon: METB N: Grape sugar
Synon: METB CAS: 50-99-7
Synon: METB KEGG: C00031
Synon: METB MAPMAN: glucose
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1
Synon: METB InChIKey: WQZGKKKJIJFFOK-GASJEMHNSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b41dcf3b-cac1-4a12-ba7b-82093fd33ab6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C21H52O6Si5
MW: 541,062
CAS#: NA
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1380
Num Peaks: 30
 81 11; 89 34; 103 116; 117 95; 129 148; 
 130 18; 131 45; 133 85; 134 10; 143 25; 
 145 9; 169 16; 189 84; 191 562; 192 100; 
 193 45; 204 1000; 205 242; 206 105; 207 25; 
 217 252; 218 64; 219 29; 231 35; 243 21; 
 291 24; 305 29; 317 13; 345 11; 435 13; 

Name: M000035_A189006-101-xxx_NA_669279,62_TRUE_MDN35_FAME_Tyrosine (2TMS)
Synon: MST N: Tyrosine (2TMS)
Synon: RI: 669279,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A189006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189006-101-xxx_
Synon: MST SEL MASS: 179|208|219|310|91
Synon: METB: M000035_L-_preferred
Synon: METB N: (-)-alpha-amino-p-hydroxyhydrocinnamic acid
Synon: METB N: (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
Synon: METB N: (S)-2-Amino-3-(4-hydroxyphenyl)propionic acid
Synon: METB N: (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid
Synon: METB N: (S)-3-(p-Hydroxyphenyl)alanine
Synon: METB N: (S)-alpha-amino-4-hydroxybenzenepropanoic acid
Synon: METB N: 2-amino-3-(4-hydroxyphenyl)propanoic acid
Synon: METB N: 2-Amino-3-(p-hydroxyphenyl)propionic acid
Synon: METB N: 3-(p-Hydroxyphenyl)alanine
Synon: METB N: 4-hydroxy-L-phenylalanine
Synon: METB N: L-Tyrosin
Synon: METB N: L-tyrosine
Synon: METB N: L-Tyrosine
Synon: METB N: tirosina
Synon: METB N: Tyr
Synon: METB N: Tyrosin
Synon: METB N: tyrosine
Synon: METB N: Tyrosine
Synon: METB N: TYROSINE
Synon: METB N: Tyrosine, DL-
Synon: METB N: Tyrosine, L-
Synon: METB N: Y
Synon: METB CAS: 60-18-4
Synon: METB KEGG: C00082
Synon: METB MAPMAN: tyrosine
Synon: METB InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
Synon: METB InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000035_DL-_correct
Synon: METB N: (-)-alpha-amino-p-hydroxyhydrocinnamic acid
Synon: METB N: (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
Synon: METB N: (S)-2-Amino-3-(4-hydroxyphenyl)propionic acid
Synon: METB N: (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid
Synon: METB N: (S)-3-(p-Hydroxyphenyl)alanine
Synon: METB N: (S)-alpha-amino-4-hydroxybenzenepropanoic acid
Synon: METB N: 2-amino-3-(4-hydroxyphenyl)propanoic acid
Synon: METB N: 2-Amino-3-(p-hydroxyphenyl)propionic acid
Synon: METB N: 3-(p-Hydroxyphenyl)alanine
Synon: METB N: 4-hydroxy-L-phenylalanine
Synon: METB N: L-Tyrosin
Synon: METB N: L-tyrosine
Synon: METB N: L-Tyrosine
Synon: METB N: tirosina
Synon: METB N: Tyr
Synon: METB N: Tyrosin
Synon: METB N: tyrosine
Synon: METB N: Tyrosine
Synon: METB N: TYROSINE
Synon: METB N: Tyrosine, DL-
Synon: METB N: Tyrosine, L-
Synon: METB N: Y
Synon: METB CAS: 556-03-6
Synon: METB KEGG: C00082
Synon: METB MAPMAN: tyrosine
Synon: METB InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
Synon: METB InChIKey: OUYCCCASQSFEME-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aadb4762-0f4f-405b-8651-095f83770a55.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H27NO3Si2
MW: 325,551
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1381
Num Peaks: 88
 72 10; 76 19; 77 31; 78 16; 79 16; 
 80 4; 82 27; 83 13; 85 7; 86 6; 
 87 18; 88 5; 89 22; 90 29; 91 60; 
 92 6; 93 4; 95 5; 97 5; 100 3; 
 102 7; 103 20; 104 10; 105 15; 106 5; 
 107 7; 109 2; 115 6; 116 5; 117 17; 
 118 20; 119 35; 120 4; 121 5; 130 34; 
 131 18; 132 6; 133 10; 134 5; 135 22; 
 136 3; 137 3; 145 4; 146 54; 150 6; 
 151 10; 159 1; 160 2; 161 6; 162 3; 
 163 23; 164 9; 165 26; 166 4; 167 1; 
 174 2; 175 7; 176 8; 177 11; 178 9; 
 179 1000; 180 214; 181 55; 182 7; 190 4; 
 191 3; 192 12; 193 3; 194 2; 206 3; 
 207 13; 208 95; 209 17; 210 4; 218 13; 
 219 52; 220 11; 221 4; 265 3; 282 2; 
 292 6; 293 5; 294 1; 308 3; 310 31; 
 311 8; 312 3; 325 2; 

Name: M000092_A189007-101-xxx_NA_643191,62_PRED_MDN35_FAME_Allantoin (4TMS)
Synon: MST N: Allantoin (4TMS)
Synon: RI: 643191,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A189007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189007-101-xxx_
Synon: MST SEL MASS: 331|431|446|357|188
Synon: METB: M000092_no_preferred
Synon: METB N: (2,5-dioxo-4-imidazolidinyl)urea
Synon: METB N: 5-ureidohydantoin
Synon: METB N: allantoin
Synon: METB N: Allantoin
Synon: METB N: Glyoxyldiureide
Synon: METB N: Glyoxylic(acid) diureide
Synon: METB N: Hydantoin, 5-ureido-
Synon: METB N: N-(2,5-dioxoimidazolidin-4-yl)urea
Synon: METB CAS: 97-59-6
Synon: METB KEGG: C01551
Synon: METB MAPMAN: Allantoin
Synon: METB InChI: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
Synon: METB InChIKey: POJWUDADGALRAB-UHFFFAOYSA-N
Synon: METB CLASS: Amide (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1a461149-7117-4f5a-bf35-b6477da724bb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H38N4O3Si4
MW: 446,840
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1382
Num Peaks: 123
 70 115; 71 46; 72 294; 76 110; 77 222; 
 78 146; 79 596; 81 46; 83 21; 84 62; 
 85 46; 86 87; 87 27; 89 28; 93 41; 
 98 20; 99 163; 100 852; 101 134; 102 65; 
 103 23; 109 31; 111 9; 112 11; 113 28; 
 115 70; 116 153; 117 96; 118 16; 119 6; 
 125 17; 127 33; 129 86; 130 218; 131 165; 
 132 140; 133 107; 134 13; 135 29; 141 22; 
 142 23; 143 41; 144 17; 145 25; 146 251; 
 150 15; 151 13; 155 28; 157 98; 158 55; 
 159 34; 160 89; 169 21; 171 196; 172 87; 
 173 174; 174 101; 175 24; 185 15; 187 442; 
 188 513; 189 270; 190 77; 198 12; 199 20; 
 200 45; 201 192; 202 49; 203 50; 204 68; 
 205 136; 206 57; 213 10; 214 20; 215 26; 
 217 99; 227 47; 228 19; 229 21; 230 10; 
 231 24; 241 13; 242 61; 243 271; 244 48; 
 245 84; 246 23; 247 42; 257 21; 258 60; 
 259 24; 260 14; 261 130; 262 25; 263 17; 
 269 12; 270 19; 285 12; 288 49; 314 10; 
 315 20; 316 103; 317 39; 329 19; 330 64; 
 331 1000; 332 307; 333 113; 334 23; 356 60; 
 357 92; 358 32; 359 14; 430 10; 431 254; 
 432 99; 433 50; 434 11; 445 13; 446 189; 
 447 83; 448 41; 449 12; 

Name: M000638_A189008-101-xxx_NA_625723_PRED_MDN35_FAME_Gluconic acid-1,5-lactone (4TMS)
Synon: MST N: Gluconic acid-1,5-lactone (4TMS)
Synon: RI: 625723
Synon: RI MDN35 FAME: PRED
Synon: MST: A189008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189008-101-xxx_
Synon: MST SEL MASS: 220|229|319|451|129
Synon: METB: M000638_D-_preferred
Synon: METB N: (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
Synon: METB N: (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one
Synon: METB N: 1,2,3,4,5-Pentahydroxycaproic acid delta-lactone
Synon: METB N: 1,5-D-gluconolactone
Synon: METB N: 1,5-Gluconolactone
Synon: METB N: 3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-one
Synon: METB N: D-()-Gluconic acid delta-lactone
Synon: METB N: D-Aldonolactone
Synon: METB N: delta-D-gluconolactone
Synon: METB N: delta-Gluconolactone
Synon: METB N: D-Glucoic acid lactone
Synon: METB N: D-gluconic acid delta-lactone
Synon: METB N: D-gluconic acid lactone
Synon: METB N: D-Gluconic acid lactone
Synon: METB N: D-glucono-1,5-lactone
Synon: METB N: D-Gluconolactone
Synon: METB N: D-threo-Aldono-1,5-lactone
Synon: METB N: Glucarolactone
Synon: METB N: Gluconic acid lactone
Synon: METB N: Gluconic acid-1,5-lactone
Synon: METB N: gluconic delta-lactone
Synon: METB N: Gluconic lactone
Synon: METB N: Gluconolactone
Synon: METB CAS: 90-80-2
Synon: METB KEGG: C00198
Synon: METB InChI: InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
Synon: METB InChIKey: PHOQVHQSTUBQQK-SQOUGZDYSA-N
Synon: METB CLASS: Acid (Hexonic, lactone)
Synon: METB: M000638_DL-_correct
Synon: METB N: (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
Synon: METB N: (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one
Synon: METB N: 1,2,3,4,5-Pentahydroxycaproic acid delta-lactone
Synon: METB N: 1,5-D-gluconolactone
Synon: METB N: 1,5-Gluconolactone
Synon: METB N: 3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-one
Synon: METB N: D-()-Gluconic acid delta-lactone
Synon: METB N: D-Aldonolactone
Synon: METB N: delta-D-gluconolactone
Synon: METB N: delta-Gluconolactone
Synon: METB N: D-Glucoic acid lactone
Synon: METB N: D-gluconic acid delta-lactone
Synon: METB N: D-gluconic acid lactone
Synon: METB N: D-Gluconic acid lactone
Synon: METB N: D-glucono-1,5-lactone
Synon: METB N: D-Gluconolactone
Synon: METB N: D-threo-Aldono-1,5-lactone
Synon: METB N: Glucarolactone
Synon: METB N: Gluconic acid lactone
Synon: METB N: Gluconic acid-1,5-lactone
Synon: METB N: gluconic delta-lactone
Synon: METB N: Gluconic lactone
Synon: METB N: Gluconolactone
Synon: METB KEGG: C00198
Synon: METB InChI: InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2
Synon: METB InChIKey: PHOQVHQSTUBQQK-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hexonic, lactone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c8b03269-f3c8-4ca3-ae87-2ec9239493e3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H42O6Si4
MW: 466,865
CAS#: NA
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1383
Num Peaks: 138
 70 26; 71 34; 76 73; 77 67; 79 38; 
 81 173; 82 24; 83 55; 85 30; 86 8; 
 87 34; 89 128; 90 12; 91 7; 95 15; 
 97 46; 98 6; 99 32; 101 95; 102 120; 
 103 428; 104 48; 105 29; 111 18; 113 31; 
 114 5; 115 44; 117 244; 118 25; 119 42; 
 125 6; 127 16; 129 1000; 130 199; 131 153; 
 133 314; 134 44; 135 34; 141 14; 143 148; 
 144 21; 145 30; 150 19; 151 19; 153 10; 
 155 31; 157 256; 158 33; 159 23; 161 16; 
 163 22; 164 10; 169 135; 170 19; 171 33; 
 172 4; 173 14; 175 18; 176 9; 177 30; 
 185 8; 187 6; 189 290; 190 60; 191 156; 
 192 27; 193 15; 197 25; 199 6; 201 67; 
 202 16; 203 50; 204 279; 205 71; 206 26; 
 207 20; 208 4; 215 59; 217 295; 218 72; 
 219 125; 220 438; 221 123; 222 47; 223 9; 
 227 13; 229 286; 230 91; 231 65; 232 17; 
 233 10; 241 5; 243 155; 244 37; 245 52; 
 246 11; 247 8; 257 38; 258 17; 259 35; 
 260 9; 261 4; 265 7; 271 61; 272 14; 
 273 11; 287 12; 289 9; 291 26; 292 16; 
 293 12; 305 49; 306 20; 307 16; 317 31; 
 318 11; 319 492; 320 142; 321 71; 322 16; 
 323 5; 331 50; 332 15; 333 92; 334 31; 
 335 39; 336 12; 337 5; 359 4; 361 42; 
 362 15; 363 12; 376 5; 377 6; 451 16; 
 452 6; 466 11; 467 5; 

Name: M000637_A189009-101-xxx_NA_590452,62_PRED_MDN35_FAME_Altrose (1MEOX) (5TMS) MP
Synon: MST N: Altrose (1MEOX) (5TMS) MP
Synon: RI: 590452,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A189009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189009-101-xxx_
Synon: MST SEL MASS: 160|319|229|343|305
Synon: METB: M000637_DL-_preferred
Synon: METB N: Altrose
Synon: METB KEGG: C00198
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2
Synon: METB InChIKey: GZCGUPFRVQAUEE-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a332e63b-1637-404b-bc12-b2bbcccc055c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1384
Num Peaks: 207
 76 20; 85 21; 86 32; 87 30; 88 24; 
 89 317; 90 29; 91 14; 94 2; 95 2; 
 96 5; 97 14; 98 8; 99 24; 100 78; 
 101 99; 102 58; 103 747; 104 69; 105 173; 
 106 17; 107 7; 110 6; 111 13; 112 10; 
 113 24; 114 70; 115 47; 116 37; 117 597; 
 118 61; 119 56; 120 6; 121 3; 124 2; 
 125 4; 126 12; 127 22; 128 22; 129 732; 
 130 123; 131 167; 132 28; 133 374; 134 50; 
 135 29; 136 3; 138 3; 139 3; 140 6; 
 141 10; 142 26; 143 83; 144 14; 145 38; 
 146 11; 150 17; 151 8; 152 5; 153 3; 
 154 6; 155 7; 156 7; 157 465; 158 86; 
 159 36; 160 657; 161 114; 162 32; 163 55; 
 164 8; 165 5; 166 2; 168 8; 169 14; 
 170 8; 171 6; 172 15; 173 23; 174 12; 
 175 27; 176 6; 177 20; 178 6; 179 5; 
 180 6; 181 5; 182 5; 183 2; 184 5; 
 185 5; 186 22; 187 8; 188 6; 189 214; 
 190 56; 191 79; 192 14; 193 7; 194 2; 
 196 3; 198 4; 200 6; 201 31; 202 10; 
 203 21; 204 145; 205 1000; 206 195; 207 103; 
 208 14; 209 4; 210 9; 214 6; 215 14; 
 216 47; 217 485; 218 104; 219 45; 220 7; 
 221 31; 222 7; 223 5; 228 8; 229 148; 
 230 44; 231 63; 232 23; 233 28; 234 37; 
 235 9; 236 4; 237 2; 238 2; 239 2; 
 240 6; 241 4; 242 6; 243 9; 244 16; 
 245 9; 246 15; 247 8; 248 5; 249 2; 
 250 2; 251 2; 252 2; 253 2; 254 4; 
 255 2; 256 7; 257 4; 258 2; 259 5; 
 260 6; 261 4; 262 23; 263 7; 264 3; 
 265 4; 268 5; 269 9; 270 6; 271 2; 
 272 2; 274 14; 275 6; 276 3; 277 26; 
 278 12; 279 6; 291 30; 292 8; 293 6; 
 300 6; 302 2; 304 2; 305 22; 306 10; 
 307 21; 308 5; 309 2; 317 2; 318 21; 
 319 731; 320 222; 321 110; 322 24; 323 6; 
 330 5; 331 5; 332 3; 333 3; 342 2; 
 343 9; 344 8; 345 5; 346 2; 358 3; 
 364 5; 365 4; 374 7; 375 3; 376 6; 
 464 3; 466 3; 

Name: M000000_A189010-101-xxx_NA_616417,69_TRUE_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 616417,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A189010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189010-101-xxx_
Synon: MST SEL MASS: 301|375|493|403|273
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/149a0593-836e-458e-a1a5-9834c1167904.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1385
Num Peaks: 161
 70 10; 71 8; 72 33; 76 26; 77 24; 
 79 24; 81 8; 83 57; 85 16; 86 20; 
 87 10; 89 6; 91 12; 93 8; 95 69; 
 97 14; 98 8; 101 12; 103 8; 105 6; 
 111 6; 113 30; 115 24; 117 43; 118 12; 
 119 8; 127 8; 129 189; 130 49; 131 93; 
 132 6; 133 120; 134 16; 139 28; 140 6; 
 141 8; 143 6; 144 14; 150 20; 155 65; 
 156 18; 157 98; 158 14; 160 6; 164 8; 
 167 12; 169 35; 171 6; 173 6; 175 6; 
 181 6; 183 65; 184 24; 185 20; 186 14; 
 189 8; 190 18; 191 14; 192 6; 197 14; 
 200 6; 203 63; 204 8; 205 10; 208 8; 
 211 156; 212 24; 213 16; 214 8; 215 10; 
 218 79; 219 18; 221 114; 222 18; 223 12; 
 225 6; 229 20; 231 189; 232 31; 233 24; 
 239 71; 240 18; 241 18; 243 20; 247 8; 
 257 35; 259 26; 262 6; 269 35; 270 6; 
 271 12; 272 6; 273 120; 274 35; 275 10; 
 282 6; 285 51; 286 10; 287 16; 297 8; 
 301 1000; 302 236; 303 108; 304 18; 305 8; 
 312 6; 313 24; 314 6; 315 8; 319 94; 
 320 30; 325 6; 330 10; 331 6; 338 6; 
 340 6; 346 10; 347 124; 348 41; 349 12; 
 350 6; 359 20; 363 59; 364 8; 365 8; 
 373 6; 375 280; 376 85; 377 51; 378 12; 
 391 79; 392 24; 393 16; 399 6; 403 126; 
 404 37; 405 20; 407 6; 421 6; 424 8; 
 443 8; 449 28; 450 16; 460 6; 464 6; 
 472 6; 493 63; 494 20; 496 6; 501 6; 
 508 6; 510 6; 514 8; 516 6; 529 6; 
 544 6; 549 6; 552 6; 562 8; 564 6; 
 574 8; 

Name: M000616_A189011-101-xxx_NA_550276,69_TRUE_MDN35_FAME_Inositol, allo- (6TMS)
Synon: MST N: Inositol, allo- (6TMS)
Synon: RI: 550276,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A189011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189011-101-xxx_
Synon: MST SEL MASS: 305|265|318|191|507
Synon: METB: M000616_allo-_preferred
Synon: METB N: (1R,2R,3S,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol
Synon: METB N: 1,2,3,4/5,6-cyclohexanehexol
Synon: METB N: allo-inositol
Synon: METB N: allo-Inositol
Synon: METB N: Inositol, allo-
Synon: METB CAS: 643-10-7
Synon: METB KEGG: C00137
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6+
Synon: METB InChIKey: CDAISMWEOUEBRE-OQYPVSDDSA-N
Synon: METB CLASS: Polyol (Inositol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9ab60213-1ec0-4b11-992a-73cc3b73437c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C24H60O6Si6
MW: 613,243
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1386
Num Peaks: 204
 76 12; 81 41; 83 26; 85 17; 86 4; 
 87 20; 88 7; 89 25; 90 1; 91 2; 
 95 3; 96 1; 97 5; 98 2; 99 17; 
 100 5; 101 44; 102 18; 103 444; 104 43; 
 105 29; 106 2; 107 2; 109 11; 111 19; 
 112 3; 113 20; 114 5; 115 22; 116 27; 
 117 67; 118 9; 119 26; 120 4; 121 2; 
 125 5; 126 3; 127 20; 128 7; 129 506; 
 130 60; 131 150; 132 21; 133 357; 134 51; 
 135 32; 136 4; 137 2; 139 7; 140 2; 
 141 12; 142 9; 143 125; 144 20; 145 15; 
 146 6; 150 16; 151 12; 153 9; 154 2; 
 155 12; 156 9; 157 42; 158 6; 159 12; 
 160 41; 161 31; 162 6; 163 16; 164 2; 
 165 2; 167 4; 168 2; 169 9; 170 2; 
 171 6; 172 2; 173 8; 174 4; 175 20; 
 176 5; 177 40; 178 8; 179 6; 181 8; 
 183 3; 185 6; 187 6; 189 78; 190 44; 
 191 602; 192 109; 193 54; 194 7; 199 4; 
 201 8; 203 23; 204 215; 205 142; 206 35; 
 207 41; 208 7; 209 5; 211 2; 213 3; 
 215 19; 216 7; 217 1000; 218 203; 219 92; 
 220 12; 221 119; 222 28; 223 15; 224 3; 
 225 2; 227 5; 228 3; 229 18; 230 23; 
 231 17; 232 5; 233 4; 234 4; 235 3; 
 237 2; 239 11; 240 3; 241 4; 242 2; 
 243 38; 244 12; 245 13; 246 5; 247 4; 
 249 3; 251 2; 253 2; 255 8; 256 2; 
 257 5; 259 4; 261 3; 262 4; 263 2; 
 265 270; 266 69; 267 35; 268 7; 269 3; 
 271 12; 274 4; 277 8; 278 4; 290 3; 
 291 66; 292 21; 293 24; 294 5; 303 5; 
 304 12; 305 367; 306 112; 307 59; 308 12; 
 309 3; 313 2; 316 3; 317 38; 318 828; 
 319 356; 320 155; 321 39; 322 9; 327 6; 
 329 3; 331 4; 342 2; 343 30; 344 11; 
 345 8; 346 3; 361 9; 362 2; 366 2; 
 367 48; 368 17; 369 9; 392 3; 393 21; 
 394 8; 395 4; 417 9; 418 4; 419 7; 
 431 2; 432 55; 433 49; 434 23; 435 9; 
 506 3; 507 25; 508 15; 509 8; 

Name: M000000_A189012-101-xxx_NA_645055,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 645055,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A189012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189012-101-xxx_
Synon: MST SEL MASS: 174|347|405|201|86
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/783bf69b-02d9-4b98-a6d3-d8b67095efdd.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
MW: 420,000
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1387
Num Peaks: 76
 70 13; 71 8; 72 52; 86 184; 87 31; 
 88 5; 97 5; 99 14; 100 107; 101 26; 
 102 20; 103 23; 110 7; 112 3; 113 7; 
 115 16; 116 14; 117 16; 118 4; 126 9; 
 127 12; 128 64; 129 21; 130 50; 131 42; 
 132 23; 133 36; 142 74; 143 11; 144 11; 
 145 12; 146 28; 156 9; 158 49; 159 14; 
 160 15; 162 6; 163 6; 168 10; 169 14; 
 170 14; 172 31; 174 1000; 175 167; 176 70; 
 177 11; 185 3; 187 14; 188 21; 189 14; 
 190 7; 200 24; 201 52; 202 13; 203 8; 
 205 13; 214 10; 216 16; 217 17; 218 12; 
 231 6; 233 9; 243 18; 245 4; 252 2; 
 257 17; 331 21; 347 76; 348 25; 349 9; 
 405 53; 406 20; 407 7; 431 7; 513 2; 
 579 2; 

Name: M000641_A189013-101-xxx_NA_646839,44_PRED_MDN35_FAME_Gluconic acid-1,4-lactone (4TMS)
Synon: MST N: Gluconic acid-1,4-lactone (4TMS)
Synon: RI: 646839,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A189013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189013-101-xxx_
Synon: MST SEL MASS: 217|244|466|332|305
Synon: METB: M000641_DL-_correct
Synon: METB N: 5-(1,2-Dihydroxy-ethyl)-3,4-dihydroxy-dihydro-furan-2-one
Synon: METB N: D-gluconic acid gamma-lactone
Synon: METB N: D-Gluconic acid, gamma-lactone
Synon: METB N: D-glucono-1,4-lactone
Synon: METB N: Gluconic acid-1,4-lactone
Synon: METB N: Glucono-gamma-lactone
Synon: METB KEGG: C01040
Synon: METB InChI: InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2
Synon: METB InChIKey: SXZYCXMUPBBULW-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hexonic, lactone)
Synon: METB: M000641_D-_preferred
Synon: METB N: 5-(1,2-Dihydroxy-ethyl)-3,4-dihydroxy-dihydro-furan-2-one
Synon: METB N: D-gluconic acid gamma-lactone
Synon: METB N: D-Gluconic acid, gamma-lactone
Synon: METB N: D-glucono-1,4-lactone
Synon: METB N: Gluconic acid-1,4-lactone
Synon: METB N: Glucono-gamma-lactone
Synon: METB KEGG: C01040
Synon: METB InChI: InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1
Synon: METB InChIKey: SXZYCXMUPBBULW-TXICZTDVSA-N
Synon: METB CLASS: Acid (Hexonic, lactone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f434d84c-da12-464c-aaca-8167348a61a3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H42O6Si4
MW: 466,865
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1388
Num Peaks: 186
 70 7; 71 8; 76 10; 77 6; 81 70; 
 82 4; 83 6; 85 9; 86 1; 87 12; 
 88 7; 89 47; 90 4; 91 3; 95 2; 
 97 29; 98 3; 99 13; 100 3; 101 42; 
 103 358; 104 33; 105 20; 106 1; 107 2; 
 111 10; 112 1; 113 11; 114 3; 115 17; 
 117 213; 118 19; 119 26; 120 2; 121 1; 
 125 4; 127 12; 129 243; 130 38; 131 86; 
 133 216; 134 26; 135 20; 136 1; 141 5; 
 142 19; 143 74; 144 18; 145 24; 150 11; 
 151 6; 153 8; 154 1; 155 18; 156 6; 
 157 30; 158 4; 159 6; 160 28; 161 12; 
 162 3; 163 11; 164 1; 165 1; 169 28; 
 170 6; 171 14; 172 4; 173 8; 174 1; 
 175 14; 176 2; 177 18; 178 3; 179 1; 
 184 2; 185 3; 186 1; 187 4; 189 249; 
 190 47; 191 79; 192 12; 193 18; 194 3; 
 195 1; 197 21; 198 3; 199 4; 201 20; 
 202 4; 203 30; 204 372; 205 327; 206 77; 
 207 36; 208 5; 209 1; 215 28; 217 1000; 
 218 286; 219 165; 220 33; 221 34; 222 6; 
 223 4; 227 9; 228 2; 229 24; 230 46; 
 231 36; 232 11; 233 9; 234 2; 241 2; 
 243 101; 244 134; 245 74; 246 28; 247 10; 
 248 2; 257 7; 258 6; 259 9; 260 2; 
 261 3; 262 6; 263 1; 265 7; 266 1; 
 269 1; 271 36; 272 7; 273 5; 274 2; 
 275 1; 277 10; 278 4; 279 2; 286 3; 
 287 1; 289 1; 291 14; 292 32; 293 10; 
 294 5; 303 1; 304 6; 305 102; 306 29; 
 307 24; 308 7; 309 2; 317 20; 318 18; 
 319 58; 320 21; 321 9; 322 13; 323 4; 
 324 1; 331 13; 332 63; 333 66; 334 65; 
 335 49; 336 16; 337 6; 338 1; 345 1; 
 348 23; 349 6; 350 4; 351 1; 361 30; 
 362 8; 363 9; 364 3; 365 1; 376 1; 
 393 2; 451 4; 452 1; 466 15; 467 6; 
 468 3; 

Name: M000642_A189014-101-xxx_NA_657311_TRUE_MDN35_FAME_Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP
Synon: MST N: Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP
Synon: RI: 657311
Synon: RI MDN35 FAME: TRUE
Synon: MST: A189014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189014-101-xxx_
Synon: MST SEL MASS: 160|334|189|217|174
Synon: METB: M000642_L-_rare
Synon: METB N: D-()-Glucurono-6,3-lactone
Synon: METB N: D-(+)-Glucuronic acid gamma-lactone
Synon: METB N: D(+)-Glucuronsäure gamma-lacton
Synon: METB N: D-Glucofuranuronic acid, gamma-lactone
Synon: METB N: D-Glucurone
Synon: METB N: D-Glucuronic acid lactone
Synon: METB N: D-Glucurono-3,6-lactone
Synon: METB N: D-glucurono-6,3-lactone
Synon: METB N: D-Glucuronolactone
Synon: METB N: Glucofuranurono-6,3-lactone
Synon: METB N: Glucurolactone
Synon: METB N: Glucurone
Synon: METB N: Glucuronic acid, gamma-lactone, D-
Synon: METB N: Glucuronic acid-3,6-lactone
Synon: METB N: Glucuronic acid-3,6-lactone, D-
Synon: METB N: Glucuronic acid-3,6-lactone, DL-
Synon: METB N: Glucuronic acid-3,6-lactone, L-
Synon: METB N: Glucuronic acid-e-lactone
Synon: METB CAS: 32449-80-2
Synon: METB KEGG: C02670
Synon: METB InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m1/s1
Synon: METB InChIKey: UYUXSRADSPPKRZ-LECHCGJUSA-N
Synon: METB CLASS: Acid (Hexuronic, lactone)
Synon: METB: M000642_DL-_correct
Synon: METB N: D-()-Glucurono-6,3-lactone
Synon: METB N: D-(+)-Glucuronic acid gamma-lactone
Synon: METB N: D(+)-Glucuronsäure gamma-lacton
Synon: METB N: D-Glucofuranuronic acid, gamma-lactone
Synon: METB N: D-Glucurone
Synon: METB N: D-Glucuronic acid lactone
Synon: METB N: D-Glucurono-3,6-lactone
Synon: METB N: D-glucurono-6,3-lactone
Synon: METB N: D-Glucuronolactone
Synon: METB N: Glucofuranurono-6,3-lactone
Synon: METB N: Glucurolactone
Synon: METB N: Glucurone
Synon: METB N: Glucuronic acid, gamma-lactone, D-
Synon: METB N: Glucuronic acid-3,6-lactone
Synon: METB N: Glucuronic acid-3,6-lactone, D-
Synon: METB N: Glucuronic acid-3,6-lactone, DL-
Synon: METB N: Glucuronic acid-3,6-lactone, L-
Synon: METB N: Glucuronic acid-e-lactone
Synon: METB KEGG: C02670
Synon: METB InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H
Synon: METB InChIKey: UYUXSRADSPPKRZ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hexuronic, lactone)
Synon: METB: M000642_D-_preferred
Synon: METB N: D-()-Glucurono-6,3-lactone
Synon: METB N: D-(+)-Glucuronic acid gamma-lactone
Synon: METB N: D(+)-Glucuronsäure gamma-lacton
Synon: METB N: D-Glucofuranuronic acid, gamma-lactone
Synon: METB N: D-Glucurone
Synon: METB N: D-Glucuronic acid lactone
Synon: METB N: D-Glucurono-3,6-lactone
Synon: METB N: D-glucurono-6,3-lactone
Synon: METB N: D-Glucuronolactone
Synon: METB N: Glucofuranurono-6,3-lactone
Synon: METB N: Glucurolactone
Synon: METB N: Glucurone
Synon: METB N: Glucuronic acid, gamma-lactone, D-
Synon: METB N: Glucuronic acid-3,6-lactone
Synon: METB N: Glucuronic acid-3,6-lactone, D-
Synon: METB N: Glucuronic acid-3,6-lactone, DL-
Synon: METB N: Glucuronic acid-3,6-lactone, L-
Synon: METB N: Glucuronic acid-e-lactone
Synon: METB CAS: 32449-92-6
Synon: METB KEGG: C02670
Synon: METB InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1
Synon: METB InChIKey: UYUXSRADSPPKRZ-SKNVOMKLSA-N
Synon: METB CLASS: Acid (Hexuronic, lactone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/da9d76f5-a2af-4fd1-89e1-c8426ad16980.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H35NO6Si3
MW: 421,709
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1389
Num Peaks: 227
 70 26; 71 31; 72 82; 76 50; 77 41; 
 80 6; 81 7; 82 90; 83 36; 84 38; 
 85 57; 86 70; 87 46; 88 53; 89 608; 
 90 57; 91 38; 92 6; 93 4; 94 18; 
 95 11; 96 8; 97 12; 98 23; 99 69; 
 100 102; 101 136; 102 133; 103 198; 104 28; 
 105 272; 106 28; 107 13; 108 4; 109 5; 
 110 26; 111 49; 112 41; 113 69; 114 118; 
 115 184; 116 129; 117 108; 118 43; 119 61; 
 120 10; 121 6; 122 5; 123 1; 124 6; 
 125 7; 126 25; 127 34; 128 58; 129 419; 
 130 141; 131 187; 132 53; 133 392; 134 56; 
 135 46; 136 7; 137 4; 138 7; 139 6; 
 140 27; 141 18; 142 63; 143 332; 144 79; 
 145 52; 146 20; 150 21; 151 16; 152 23; 
 153 5; 154 22; 155 18; 156 33; 157 51; 
 158 43; 159 26; 160 1000; 161 147; 162 51; 
 163 44; 164 7; 165 5; 166 8; 167 8; 
 168 96; 169 21; 170 71; 171 17; 172 27; 
 173 39; 174 492; 175 74; 176 25; 177 18; 
 178 4; 179 3; 180 1; 181 3; 182 19; 
 183 8; 184 29; 185 18; 186 21; 187 9; 
 188 11; 189 356; 190 72; 191 73; 192 12; 
 193 15; 194 12; 195 5; 196 5; 198 23; 
 199 6; 200 9; 201 13; 202 50; 203 59; 
 204 256; 205 73; 206 29; 207 9; 208 2; 
 210 11; 211 3; 212 5; 213 3; 214 24; 
 215 11; 216 58; 217 428; 218 99; 219 48; 
 220 12; 221 11; 222 3; 224 4; 226 21; 
 227 6; 228 23; 229 12; 230 35; 231 40; 
 232 13; 233 27; 234 7; 235 4; 240 27; 
 241 13; 242 40; 243 41; 244 135; 245 63; 
 246 24; 247 10; 248 2; 249 2; 255 1; 
 256 36; 257 39; 258 35; 259 16; 260 14; 
 261 4; 262 10; 263 3; 265 1; 268 3; 
 270 10; 271 6; 272 35; 273 11; 274 162; 
 275 44; 276 19; 277 5; 284 6; 285 7; 
 286 7; 287 4; 288 97; 289 25; 290 12; 
 291 23; 292 7; 293 4; 299 1; 300 4; 
 305 10; 306 4; 307 3; 314 7; 315 3; 
 316 62; 317 17; 318 33; 319 10; 320 5; 
 321 5; 331 3; 332 9; 333 5; 334 38; 
 335 13; 336 6; 346 3; 347 5; 360 3; 
 361 4; 362 5; 363 2; 374 6; 375 6; 
 376 4; 378 7; 379 2; 406 12; 407 4; 
 421 16; 422 6; 

Name: M000440_A189017-101-xxx_NA_646356,38_TRUE_MDN35_FAME_Pyridoxine (3TMS)
Synon: MST N: Pyridoxine (3TMS)
Synon: RI: 646356,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A189017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189017-101-xxx_
Synon: MST SEL MASS: 280|295|370|252|222
Synon: METB: M000440_NA_preferred
Synon: METB N: 2-methyl-3-hydroxy-4,5-dihydroxymethylpyridine
Synon: METB N: 3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine
Synon: METB N: 3-hydroxy-4,5-dimethylol-alpha-picoline
Synon: METB N: 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
Synon: METB N: 5-hydroxy-6-methyl-3,4-pyridinedimethanol
Synon: METB N: Pyridoxin
Synon: METB N: pyridoxine
Synon: METB N: Pyridoxine
Synon: METB N: Pyridoxol
Synon: METB N: vitamin B6
Synon: METB N: Vitamin B6
Synon: METB CAS: 65-23-6
Synon: METB KEGG: C00314
Synon: METB InChI: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
Synon: METB InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d4c5bdd4-49bb-4da5-b213-1a197322589e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H35NO3Si3
MW: 385,722
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1390
Num Peaks: 215
 70 6; 71 8; 72 21; 76 20; 77 46; 
 78 14; 79 25; 80 7; 81 4; 82 2; 
 83 18; 84 6; 85 11; 86 3; 87 6; 
 88 2; 89 11; 90 4; 91 23; 92 7; 
 93 7; 94 6; 95 9; 96 4; 97 11; 
 98 5; 99 7; 100 4; 101 4; 102 3; 
 103 29; 104 12; 105 23; 106 102; 107 16; 
 108 4; 109 10; 110 4; 111 9; 112 3; 
 113 4; 114 2; 115 15; 116 8; 117 26; 
 118 16; 119 21; 120 18; 121 11; 122 10; 
 123 10; 124 5; 125 5; 126 2; 127 3; 
 128 1; 129 3; 130 12; 131 55; 132 23; 
 133 143; 134 66; 135 27; 136 12; 137 8; 
 138 5; 139 7; 140 2; 141 2; 142 2; 
 143 5; 144 4; 145 4; 146 11; 150 28; 
 151 13; 152 6; 153 3; 154 2; 155 2; 
 156 1; 157 5; 158 3; 159 2; 160 5; 
 161 5; 162 18; 163 10; 164 37; 165 18; 
 166 22; 167 9; 168 3; 169 2; 170 2; 
 171 2; 172 3; 173 2; 174 6; 175 5; 
 176 27; 177 14; 178 41; 179 34; 180 47; 
 181 23; 182 9; 183 3; 184 2; 185 1; 
 186 2; 187 2; 188 6; 189 5; 190 37; 
 191 22; 192 88; 193 34; 194 43; 195 19; 
 196 9; 197 3; 198 2; 199 1; 202 3; 
 203 3; 204 16; 205 19; 206 94; 207 78; 
 208 95; 209 25; 210 10; 211 3; 218 3; 
 219 2; 220 14; 221 35; 222 152; 223 60; 
 224 24; 225 6; 226 3; 231 1; 232 2; 
 233 2; 234 4; 235 3; 236 10; 237 5; 
 238 15; 239 7; 240 6; 241 3; 246 2; 
 247 2; 248 3; 249 3; 250 29; 251 14; 
 252 95; 253 39; 254 22; 255 6; 256 2; 
 262 2; 263 2; 264 16; 265 17; 266 21; 
 267 11; 268 6; 269 2; 270 1; 278 3; 
 279 15; 280 1000; 281 288; 282 135; 283 28; 
 284 7; 285 2; 286 4; 287 4; 288 5; 
 289 4; 290 4; 291 4; 293 2; 294 22; 
 295 304; 296 98; 297 43; 298 12; 299 5; 
 300 2; 312 1; 313 1; 314 1; 324 1; 
 325 1; 326 7; 327 12; 328 5; 329 2; 
 340 3; 341 2; 354 4; 355 3; 356 1; 
 369 4; 370 88; 371 32; 372 16; 373 5; 

Name: M000542_A189018-101-xxx_NA_648683,88_PRED_MDN35_FAME_Sebacic acid (2TMS)
Synon: MST N: Sebacic acid (2TMS)
Synon: RI: 648683,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A189018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189018-101-xxx_
Synon: MST SEL MASS: 331|215|149|166|287
Synon: METB: M000542_n-_preferred
Synon: METB N: 1,10-decanedioic acid
Synon: METB N: Decane-1,10-dioic acid
Synon: METB N: decanedioic acid
Synon: METB N: Decanedioic acid
Synon: METB N: sebacic acid
Synon: METB N: Sebacic acid
Synon: METB N: Sebacinsaeure
Synon: METB CAS: 111-20-6
Synon: METB KEGG: C08277
Synon: METB InChI: InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
Synon: METB InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Dicarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e2078ff4-499a-4600-9697-85e70bb9aa19.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H34O4Si2
MW: 346,610
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1391
Num Peaks: 131
 82 37; 83 293; 84 97; 85 142; 86 83; 
 87 27; 88 30; 89 49; 91 107; 92 8; 
 93 395; 94 43; 95 275; 96 91; 97 437; 
 98 120; 99 139; 101 52; 102 6; 103 61; 
 105 105; 106 23; 107 267; 108 22; 109 32; 
 110 53; 111 74; 112 44; 113 35; 114 14; 
 115 31; 116 232; 117 944; 118 94; 119 115; 
 120 48; 121 306; 122 38; 123 36; 124 48; 
 125 377; 126 31; 127 8; 129 1000; 130 126; 
 131 236; 132 105; 133 163; 134 18; 136 5; 
 137 80; 138 231; 139 77; 140 29; 141 16; 
 142 10; 143 89; 144 26; 145 92; 146 23; 
 150 139; 151 102; 152 14; 153 23; 155 34; 
 156 57; 157 45; 158 32; 159 61; 161 4; 
 162 12; 165 17; 166 221; 167 77; 168 31; 
 169 22; 170 34; 171 44; 172 10; 173 49; 
 179 2; 181 21; 182 11; 183 39; 184 25; 
 185 163; 186 23; 187 12; 193 47; 196 10; 
 197 29; 198 30; 199 50; 201 5; 202 19; 
 203 32; 204 270; 205 56; 206 31; 211 63; 
 213 68; 214 24; 215 403; 216 65; 220 9; 
 223 40; 224 9; 228 87; 229 15; 230 7; 
 231 8; 238 7; 239 20; 240 5; 241 39; 
 245 8; 255 16; 256 9; 257 11; 258 3; 
 259 16; 287 32; 289 3; 313 11; 314 3; 
 315 42; 317 3; 330 8; 331 437; 332 126; 
 333 46; 

Name: M000000_A189019-101-xxx_NA_647753,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 647753,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A189019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189019-101-xxx_
Synon: MST SEL MASS: 160|334|189|217|174
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0aa1f8cf-84e2-47ed-b86c-e22fdc8114a1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H35NO6Si3
MW: 421,709
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1392
Num Peaks: 219
 70 7; 71 9; 76 13; 77 11; 79 2; 
 80 2; 82 24; 83 9; 84 11; 85 11; 
 86 20; 87 11; 88 11; 89 187; 90 15; 
 91 11; 94 7; 95 2; 96 4; 97 4; 
 98 9; 99 20; 100 37; 101 42; 102 53; 
 103 84; 104 9; 105 128; 106 11; 107 4; 
 108 2; 110 9; 111 11; 112 15; 113 26; 
 114 48; 115 84; 116 57; 117 46; 118 15; 
 119 22; 120 2; 121 2; 124 2; 125 2; 
 126 11; 127 13; 128 26; 129 211; 130 77; 
 131 84; 132 26; 133 196; 134 26; 135 15; 
 136 2; 138 2; 139 2; 140 13; 141 7; 
 142 37; 143 191; 144 42; 145 31; 146 11; 
 150 11; 151 7; 152 11; 153 2; 154 11; 
 155 11; 156 18; 157 29; 158 29; 159 15; 
 160 1000; 161 123; 162 44; 163 29; 164 4; 
 165 2; 166 7; 167 4; 168 57; 169 11; 
 170 33; 171 7; 172 18; 173 35; 174 428; 
 175 55; 176 22; 177 13; 178 2; 180 2; 
 181 2; 182 11; 183 4; 184 18; 185 11; 
 186 15; 187 4; 188 7; 189 366; 190 66; 
 191 75; 192 13; 193 13; 194 9; 195 2; 
 197 2; 198 18; 201 13; 202 48; 203 37; 
 204 300; 205 79; 206 29; 207 9; 208 2; 
 210 4; 211 2; 212 2; 213 2; 214 18; 
 215 9; 216 64; 217 479; 218 101; 219 44; 
 220 9; 221 9; 222 2; 223 2; 224 2; 
 226 15; 228 18; 229 9; 230 37; 231 33; 
 232 9; 233 24; 234 9; 235 2; 240 29; 
 241 11; 242 42; 243 46; 244 169; 245 73; 
 246 24; 247 7; 248 2; 256 31; 257 44; 
 258 33; 259 18; 260 13; 261 4; 262 18; 
 263 2; 264 2; 270 9; 271 7; 272 42; 
 273 9; 274 223; 275 53; 276 20; 277 4; 
 284 7; 285 7; 286 4; 288 117; 289 24; 
 290 11; 291 29; 292 9; 293 4; 300 4; 
 305 15; 306 4; 307 4; 314 9; 315 2; 
 316 73; 317 20; 318 37; 319 13; 320 4; 
 321 7; 330 2; 331 4; 332 11; 334 57; 
 335 15; 336 4; 337 2; 346 4; 347 7; 
 348 2; 355 2; 360 4; 361 7; 362 7; 
 363 2; 374 7; 375 9; 376 2; 378 9; 
 379 2; 388 2; 390 2; 391 2; 406 15; 
 407 4; 421 18; 422 7; 423 2; 

Name: M000409_A189020-101-xxx_NA_649195,81_TRUE_MDN35_FAME_Ornithine, N2-acetyl- (4TMS)
Synon: MST N: Ornithine, N2-acetyl- (4TMS)
Synon: RI: 649195,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A189020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189020-101-xxx_
Synon: MST SEL MASS: 174|200|142|158|447
Synon: METB: M000409_L-_preferred
Synon: METB N: (2S)-2-acetamido-5-aminopentanoic acid
Synon: METB N: N(2)-acetyl-L-ornithine
Synon: METB N: N2-Acetyl-L-ornithine
Synon: METB N: Na-Acetyl-L-ornithine
Synon: METB N: N-Acetyl-L-ornithine
Synon: METB N: N-Acetylornithine
Synon: METB N: N-alpha-Acetyl-L-ornithine
Synon: METB N: Ornithine, N2-acetyl-
Synon: METB KEGG: C00437
Synon: METB InChI: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
Synon: METB InChIKey: JRLGPAXAGHMNOL-LURJTMIESA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000409_DL-_correct
Synon: METB N: (2S)-2-acetamido-5-aminopentanoic acid
Synon: METB N: N(2)-acetyl-L-ornithine
Synon: METB N: N2-Acetyl-L-ornithine
Synon: METB N: Na-Acetyl-L-ornithine
Synon: METB N: N-Acetyl-L-ornithine
Synon: METB N: N-Acetylornithine
Synon: METB N: N-alpha-Acetyl-L-ornithine
Synon: METB N: Ornithine, N2-acetyl-
Synon: METB CAS: 6205-08-9
Synon: METB KEGG: C00437
Synon: METB InChI: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)
Synon: METB InChIKey: JRLGPAXAGHMNOL-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/81168743-7379-4a4e-afc9-6c4e5154f89c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H46N2O3Si4
MW: 462,923
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1393
Num Peaks: 355
 70 59; 71 24; 72 76; 76 26; 77 30; 
 80 20; 81 12; 82 50; 83 13; 84 38; 
 85 28; 86 409; 87 52; 88 20; 89 6; 
 90 2; 91 1; 92 2; 93 3; 94 33; 
 95 5; 96 20; 97 10; 98 25; 99 33; 
 100 252; 101 50; 102 58; 103 26; 104 6; 
 105 6; 106 1; 107 2; 108 2; 109 3; 
 110 9; 111 6; 112 71; 113 35; 114 319; 
 115 68; 116 111; 117 56; 118 13; 119 16; 
 120 3; 121 4; 122 2; 123 1; 124 5; 
 125 3; 126 25; 127 9; 128 35; 129 39; 
 130 132; 131 92; 132 57; 133 96; 134 16; 
 135 10; 136 2; 137 3; 138 4; 139 5; 
 140 25; 141 14; 142 352; 143 63; 144 38; 
 145 11; 146 64; 150 7; 151 4; 152 16; 
 153 4; 154 20; 155 10; 156 34; 157 45; 
 158 218; 159 34; 160 21; 161 8; 162 3; 
 163 3; 164 1; 165 2; 166 3; 167 3; 
 168 24; 169 8; 170 39; 171 30; 172 384; 
 173 81; 174 1000; 175 186; 176 82; 177 13; 
 178 4; 179 2; 180 2; 181 2; 182 5; 
 183 7; 184 52; 185 56; 186 22; 187 154; 
 188 45; 189 20; 190 24; 191 9; 192 3; 
 193 3; 194 2; 195 3; 196 3; 197 1; 
 198 12; 199 5; 200 913; 201 182; 202 85; 
 203 14; 204 15; 205 9; 206 4; 207 13; 
 208 3; 209 3; 210 6; 211 12; 212 18; 
 213 6; 214 12; 215 5; 216 34; 217 11; 
 218 13; 219 5; 220 4; 221 17; 222 4; 
 223 2; 224 1; 225 1; 226 10; 227 4; 
 228 6; 229 3; 230 14; 231 3; 232 3; 
 233 1; 234 1; 235 0; 236 0; 237 0; 
 238 0; 239 0; 240 2; 241 2; 242 5; 
 243 3; 244 11; 245 11; 246 6; 247 2; 
 248 8; 249 2; 250 1; 251 0; 252 0; 
 253 6; 254 2; 255 1; 256 2; 257 2; 
 258 28; 259 8; 260 7; 261 7; 262 5; 
 263 2; 264 1; 265 0; 266 0; 267 1; 
 268 1; 269 1; 270 1; 271 2; 272 3; 
 273 2; 274 7; 275 13; 276 4; 277 1; 
 278 1; 279 0; 280 0; 281 1; 282 1; 
 283 2; 284 1; 285 2; 286 34; 287 9; 
 288 24; 289 6; 290 3; 291 1; 292 0; 
 293 0; 294 0; 295 1; 296 0; 297 0; 
 298 0; 299 16; 300 12; 301 6; 302 27; 
 303 7; 304 3; 305 1; 306 1; 307 0; 
 308 0; 309 0; 310 0; 312 0; 313 0; 
 314 1; 315 1; 316 3; 317 5; 318 2; 
 319 1; 320 1; 321 0; 322 0; 323 0; 
 324 0; 325 0; 326 0; 327 0; 328 0; 
 329 0; 330 3; 331 4; 332 2; 333 3; 
 334 2; 335 31; 336 10; 337 5; 338 1; 
 339 1; 340 0; 341 0; 342 0; 343 0; 
 344 0; 345 1; 346 1; 347 0; 348 0; 
 349 0; 350 0; 351 0; 352 0; 353 0; 
 354 0; 355 1; 356 0; 357 2; 358 2; 
 359 3; 360 1; 361 1; 362 0; 363 0; 
 364 0; 365 0; 366 0; 367 0; 368 0; 
 369 0; 370 0; 371 0; 372 3; 373 4; 
 374 2; 375 3; 376 1; 377 0; 378 0; 
 379 0; 380 0; 382 0; 386 0; 387 0; 
 388 0; 389 2; 390 1; 391 1; 392 0; 
 393 0; 395 0; 396 0; 398 0; 399 0; 
 400 0; 401 0; 403 0; 404 0; 405 0; 
 406 0; 407 0; 409 0; 414 0; 415 0; 
 416 1; 417 0; 418 0; 431 0; 434 0; 
 446 3; 447 31; 448 15; 449 7; 450 2; 
 451 1; 452 0; 453 0; 461 1; 462 8; 
 463 4; 464 2; 465 1; 466 0; 467 0; 
 468 0; 470 0; 472 0; 473 0; 492 0; 
 493 0; 494 0; 509 0; 512 0; 588 0; 

Name: M000721_A189021-101-xxx_NA_645139,06_PRED_MDN35_FAME_Pentadecanoic acid, 14-methyl-, methyl ester
Synon: MST N: Pentadecanoic acid, 14-methyl-, methyl ester
Synon: RI: 645139,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A189021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189021-101-xxx_
Synon: MST SEL MASS: 270|227|74|87|143
Synon: METB: M000721_n-_preferred
Synon: METB N: 14MethylC15acidMeO
Synon: METB N: Pentadecanoic acid, 14-methyl-, methyl ester
Synon: METB CAS: 5129-60-2
Synon: METB InChI: InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19-3/h16H,4-15H2,1-3H3
Synon: METB InChIKey: WAKCWJNDXBPEBP-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester, Methyl)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0d484b12-dab1-495a-8ee6-46fb92ee3b1b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H34O2
MW: 270,451
CAS#: 5129-60-2
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1394
Num Peaks: 136
 70 36; 71 84; 72 4; 76 15; 77 5; 
 78 1; 79 13; 80 3; 81 40; 82 17; 
 83 140; 84 43; 85 35; 87 1000; 88 75; 
 89 9; 90 1; 91 2; 93 8; 94 5; 
 95 37; 96 14; 97 136; 98 44; 99 12; 
 100 4; 101 106; 102 8; 103 1; 105 3; 
 107 15; 108 4; 109 29; 110 5; 111 45; 
 112 12; 113 8; 115 37; 116 18; 117 1; 
 121 15; 123 14; 125 32; 126 6; 127 4; 
 128 1; 129 116; 130 24; 135 18; 137 6; 
 139 14; 141 1; 143 327; 144 25; 152 1; 
 153 7; 156 1; 157 39; 158 11; 159 1; 
 163 8; 165 5; 169 1; 171 110; 172 13; 
 173 1; 177 8; 178 1; 179 1; 181 7; 
 185 113; 186 14; 187 2; 188 1; 191 1; 
 194 2; 199 107; 200 17; 201 2; 205 9; 
 206 2; 209 1; 210 1; 213 36; 214 11; 
 215 9; 221 7; 222 1; 223 7; 227 205; 
 228 36; 229 5; 232 1; 236 3; 237 5; 
 239 29; 241 25; 242 9; 245 1; 250 1; 
 258 1; 259 1; 262 1; 263 1; 266 1; 
 270 100; 273 1; 275 1; 276 1; 293 1; 
 299 1; 302 1; 307 1; 308 1; 312 1; 
 320 1; 323 1; 333 1; 350 1; 356 1; 
 359 1; 363 1; 377 1; 383 1; 385 1; 
 404 1; 449 1; 470 1; 487 1; 502 1; 
 505 1; 506 1; 514 1; 524 1; 541 1; 
 542 1; 

Name: M001009_A189022-101-xxx_NA_730526,56_TRUE_MDN35_FAME_Homoserine lactone, N-2-oxocaproyl- (1MEOX) MP
Synon: MST N: Homoserine lactone, N-2-oxocaproyl- (1MEOX) MP
Synon: RI: 730526,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A189022-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189022-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001009_NA_correct
Synon: METB N: Homoserine lactone, N-2-oxocaproyl-
Synon: METB InChI: InChI=1S/C10H15NO4/c1-2-3-4-8(12)9(13)11-7-5-6-15-10(7)14/h7H,2-6H2,1H3,(H,11,13)/t7-/m0/s1
Synon: METB InChIKey: HXDSMMVKIYAMIA-ZETCQYMHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e7302684-94b6-4ce2-8689-26270396373d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C11H18N2O4
MW: 242,272
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1395
Num Peaks: 97
 70 109; 71 40; 72 108; 76 0; 78 6; 
 79 17; 80 62; 81 44; 82 331; 83 231; 
 84 313; 85 146; 86 132; 87 323; 88 19; 
 89 2; 92 3; 93 10; 94 170; 95 23; 
 96 26; 97 26; 98 74; 99 28; 100 234; 
 101 37; 102 49; 103 5; 104 1; 105 1; 
 106 3; 107 2; 108 15; 109 33; 110 1000; 
 111 153; 112 53; 113 78; 114 74; 115 18; 
 116 4; 121 1; 122 3; 123 13; 124 9; 
 125 50; 126 483; 127 33; 128 29; 129 1; 
 133 1; 136 2; 137 6; 138 2; 139 17; 
 140 9; 141 80; 142 44; 143 38; 144 3; 
 150 2; 151 4; 152 8; 153 38; 154 5; 
 156 1; 165 9; 166 2; 167 4; 168 1; 
 169 4; 177 1; 181 3; 183 27; 184 4; 
 193 1; 194 1; 195 5; 196 1; 211 314; 
 212 43; 213 5; 214 3; 215 1; 227 5; 
 228 0; 229 1; 242 5; 256 0; 323 1; 
 353 1; 377 0; 460 1; 484 0; 501 0; 
 576 0; 586 1; 

Name: M001020_A189023-101-xxx_NA_644896,44_TRUE_MDN35_FAME_Lactic acid, 3-(4-hydroxyphenyl)- (3TMS)
Synon: MST N: Lactic acid, 3-(4-hydroxyphenyl)- (3TMS)
Synon: RI: 644896,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A189023-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189023-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001020_DL-_correct
Synon: METB N: 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
Synon: METB N: 2-Hydroxy-3-(p-hydroxyphenyl)propionic acid
Synon: METB N: 3-(4-Hydroxyphenyl)-2-hydroxypropanoic acid
Synon: METB N: 3-(4-hydroxyphenyl)lactic acid
Synon: METB N: 4-Hydroxyphenyllactate
Synon: METB N: 4-Hydroxyphenyllactic acid
Synon: METB N: beta-(4-Hydroxyphenyl)lactic acid
Synon: METB N: beta-(p-Hydroxyphenyl)lactic acid
Synon: METB N: DL-P-Hydroxyphenyllactic acid
Synon: METB N: Lactic acid, 3-(4-hydroxyphenyl)-
Synon: METB N: p-Hydroxyphenyl lactic acid
Synon: METB CAS: 6482-98-0
Synon: METB KEGG: C03672
Synon: METB InChI: InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)
Synon: METB InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e54837d7-0faa-4425-8f63-9e8f19a9e77d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H34O4Si3
MW: 398,717
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1396
Num Peaks: 319
 70 5; 71 7; 72 20; 76 12; 77 23; 
 78 11; 79 6; 80 1; 81 2; 82 23; 
 83 5; 84 2; 85 6; 86 1; 87 7; 
 88 4; 89 22; 90 14; 91 47; 92 5; 
 93 3; 94 1; 95 5; 96 1; 97 2; 
 98 0; 99 3; 100 1; 101 8; 102 16; 
 103 28; 104 10; 105 21; 106 3; 107 6; 
 108 1; 109 3; 110 1; 111 1; 112 0; 
 113 2; 114 1; 115 21; 116 6; 117 21; 
 118 5; 119 108; 120 11; 121 9; 122 1; 
 123 3; 124 1; 125 1; 126 0; 127 1; 
 128 1; 129 4; 130 7; 131 39; 132 7; 
 133 70; 134 11; 135 27; 136 4; 137 4; 
 138 1; 139 5; 140 1; 141 1; 142 2; 
 143 3; 144 1; 145 9; 146 3; 150 13; 
 151 14; 152 2; 153 1; 154 0; 155 0; 
 156 0; 157 1; 158 0; 159 3; 160 1; 
 161 12; 162 3; 163 31; 164 10; 165 5; 
 166 2; 167 1; 168 0; 169 0; 170 0; 
 171 0; 172 0; 173 1; 174 0; 175 7; 
 176 2; 177 21; 178 7; 179 1000; 180 184; 
 181 55; 182 6; 183 1; 184 1; 185 1; 
 186 0; 187 1; 188 0; 189 4; 190 4; 
 191 18; 192 13; 193 34; 194 6; 195 3; 
 196 1; 197 0; 198 0; 199 0; 200 0; 
 201 0; 202 1; 203 4; 204 8; 205 5; 
 206 4; 207 7; 208 2; 209 7; 210 2; 
 211 1; 212 0; 213 0; 214 0; 215 0; 
 216 0; 217 2; 218 1; 219 29; 220 8; 
 221 5; 222 1; 223 8; 224 2; 225 1; 
 226 0; 227 0; 228 0; 229 0; 230 0; 
 231 1; 232 0; 233 3; 234 1; 235 3; 
 236 1; 237 1; 238 1; 239 1; 240 0; 
 241 0; 242 0; 243 0; 244 0; 245 0; 
 246 0; 247 1; 248 0; 249 15; 250 5; 
 251 9; 252 2; 253 1; 254 0; 255 0; 
 256 0; 257 0; 258 0; 259 0; 260 0; 
 261 0; 262 0; 263 1; 264 1; 265 12; 
 266 3; 267 7; 268 2; 269 1; 270 0; 
 271 0; 272 0; 273 0; 274 0; 275 0; 
 276 0; 277 0; 278 0; 279 1; 280 4; 
 281 25; 282 7; 283 3; 284 1; 285 0; 
 286 0; 287 0; 288 0; 289 0; 290 0; 
 291 1; 292 18; 293 63; 294 26; 295 9; 
 296 2; 297 0; 298 0; 299 1; 300 1; 
 301 1; 302 1; 303 1; 304 1; 305 0; 
 306 0; 307 4; 308 189; 309 55; 310 23; 
 311 4; 312 1; 313 0; 314 0; 315 0; 
 316 0; 317 0; 318 0; 319 0; 320 0; 
 322 0; 323 0; 324 0; 325 0; 326 0; 
 327 0; 328 0; 329 0; 330 0; 331 0; 
 332 0; 333 0; 334 0; 335 0; 338 0; 
 339 1; 340 1; 341 0; 342 0; 343 0; 
 344 0; 345 0; 346 0; 347 0; 348 0; 
 349 0; 350 0; 351 0; 352 0; 353 0; 
 354 1; 355 26; 356 12; 357 6; 358 2; 
 359 0; 360 0; 361 0; 362 0; 363 0; 
 364 0; 365 0; 366 0; 367 0; 368 0; 
 369 0; 370 0; 371 0; 372 0; 373 0; 
 374 0; 375 0; 376 0; 377 0; 378 0; 
 379 0; 380 0; 381 0; 382 0; 383 9; 
 384 3; 385 2; 386 0; 387 0; 388 0; 
 396 0; 397 0; 398 3; 399 1; 400 0; 
 401 0; 424 0; 460 0; 480 0; 

Name: M001012_A189024-101-xxx_NA_647956,5_TRUE_MDN35_FAME_Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS)
Synon: MST N: Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS)
Synon: RI: 647956,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A189024-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189024-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001012_NA_correct
Synon: METB N: 3-Amino-3-(4-hydroxyphenyl)propanoate
Synon: METB N: 3-amino-3-(4-hydroxyphenyl)propanoic acid
Synon: METB N: 3-amino-3-(4-hydroxyphenyl)propionic acid
Synon: METB N: beta-Tyrosine
Synon: METB N: Propanoic acid, 3-amino-3-(4-hydroxyphenyl)-
Synon: METB KEGG: C04368
Synon: METB InChI: InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
Synon: METB InChIKey: JYPHNHPXFNEZBR-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/471f9ab0-1cf5-40d3-ba88-edc2458d3242.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H35NO3Si3
MW: 397,732
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1397
Num Peaks: 309
 70 29; 72 91; 76 51; 77 72; 78 9; 
 79 10; 80 3; 81 6; 82 3; 83 12; 
 84 12; 85 7; 86 11; 87 12; 88 16; 
 89 25; 90 24; 91 76; 92 11; 93 13; 
 94 4; 95 23; 96 5; 97 5; 98 6; 
 99 22; 100 94; 101 34; 102 23; 103 29; 
 104 21; 105 31; 106 7; 107 10; 108 3; 
 109 6; 110 4; 111 2; 112 1; 113 3; 
 114 6; 115 34; 116 65; 117 190; 118 33; 
 119 36; 120 20; 121 24; 122 6; 123 12; 
 124 3; 125 2; 126 3; 127 1; 128 4; 
 129 5; 130 16; 131 61; 132 35; 133 91; 
 134 38; 135 67; 136 14; 137 8; 138 2; 
 139 2; 140 1; 141 2; 142 6; 143 6; 
 144 6; 145 15; 146 48; 150 88; 151 71; 
 152 13; 153 4; 154 1; 155 1; 156 1; 
 157 3; 158 4; 159 8; 160 22; 161 23; 
 162 40; 163 21; 164 16; 165 20; 166 6; 
 167 4; 168 1; 169 1; 170 2; 171 2; 
 172 5; 173 7; 174 12; 175 21; 176 79; 
 177 49; 178 165; 179 52; 180 16; 181 9; 
 182 2; 183 1; 184 2; 185 3; 186 3; 
 187 2; 188 9; 189 29; 190 35; 191 47; 
 192 75; 193 68; 194 55; 195 15; 196 4; 
 197 1; 198 1; 199 1; 200 2; 201 2; 
 202 4; 203 13; 204 20; 205 12; 206 18; 
 207 36; 208 12; 209 14; 210 4; 211 2; 
 212 1; 213 0; 214 1; 215 1; 216 9; 
 217 5; 218 19; 219 18; 220 19; 221 13; 
 222 7; 223 68; 224 24; 225 9; 226 2; 
 227 1; 228 0; 229 0; 230 3; 231 2; 
 232 31; 233 11; 234 48; 235 17; 236 44; 
 237 16; 238 6; 239 2; 240 1; 241 0; 
 242 0; 243 0; 244 0; 245 0; 246 1; 
 247 1; 248 7; 249 8; 250 103; 251 33; 
 252 14; 253 3; 254 1; 255 0; 256 0; 
 257 0; 258 0; 259 0; 260 0; 261 0; 
 262 2; 263 3; 264 39; 265 37; 266 1000; 
 267 286; 268 115; 269 20; 270 4; 271 1; 
 272 1; 273 1; 274 1; 275 0; 276 1; 
 277 1; 278 6; 279 9; 280 26; 281 8; 
 282 3; 283 1; 284 0; 285 0; 286 0; 
 287 0; 288 0; 289 0; 290 1; 291 1; 
 292 10; 293 7; 294 5; 295 1; 296 1; 
 297 0; 298 0; 300 0; 301 0; 302 0; 
 303 0; 304 0; 305 0; 306 3; 307 3; 
 308 14; 309 5; 310 3; 311 1; 312 0; 
 313 0; 314 0; 315 0; 316 0; 317 0; 
 318 0; 319 0; 322 1; 323 2; 324 45; 
 325 14; 326 5; 327 1; 328 0; 329 0; 
 330 0; 331 0; 332 0; 333 0; 334 0; 
 338 3; 339 2; 340 31; 341 12; 342 6; 
 343 2; 344 1; 345 0; 346 0; 347 0; 
 348 0; 349 0; 350 0; 352 1; 353 0; 
 354 0; 356 0; 357 0; 358 0; 359 0; 
 360 0; 361 0; 362 0; 363 0; 364 0; 
 365 0; 366 0; 367 0; 379 0; 380 3; 
 381 3; 382 16; 383 8; 384 3; 385 1; 
 386 0; 389 0; 394 0; 395 1; 396 8; 
 397 49; 398 20; 399 9; 400 2; 401 1; 
 402 0; 403 0; 404 0; 407 0; 421 0; 
 423 0; 442 0; 461 0; 462 0; 

Name: M001135_A189025-101-xxx_NA_642153,44_TRUE_MDN35_FAME_Tyrosine, meta- (3TMS)
Synon: MST N: Tyrosine, meta- (3TMS)
Synon: RI: 642153,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A189025-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189025-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001135_NA_correct
Synon: METB N: Tyrosine, meta-
Synon: METB InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
Synon: METB InChIKey: JZKXXXDKRQWDET-QMMMGPOBSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0b6a7d2b-48ae-41e3-8c6c-f4e54b60dead.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H35NO3Si3
MW: 397,732
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1398
Num Peaks: 298
 70 11; 71 9; 72 40; 76 21; 77 31; 
 78 9; 79 10; 80 2; 81 2; 82 4; 
 83 7; 84 11; 85 8; 86 29; 87 10; 
 88 5; 89 33; 90 24; 91 66; 92 7; 
 93 4; 94 1; 95 7; 96 2; 97 3; 
 98 4; 99 5; 100 512; 101 61; 102 35; 
 103 40; 104 10; 105 71; 106 8; 107 6; 
 108 7; 109 5; 110 2; 111 1; 112 1; 
 113 2; 114 2; 115 27; 116 11; 117 36; 
 118 15; 119 20; 120 4; 121 11; 122 2; 
 123 3; 124 1; 125 1; 126 1; 127 1; 
 128 4; 129 5; 130 89; 131 51; 132 51; 
 133 75; 134 18; 135 34; 136 5; 137 4; 
 138 1; 139 1; 140 1; 141 1; 142 1; 
 143 3; 144 6; 145 11; 146 22; 150 15; 
 151 11; 152 2; 153 1; 154 1; 155 1; 
 156 1; 157 2; 158 7; 159 9; 160 16; 
 161 16; 162 9; 163 35; 164 25; 165 71; 
 166 14; 167 5; 168 1; 169 1; 170 1; 
 171 1; 172 5; 173 3; 174 18; 175 14; 
 176 15; 177 12; 178 5; 179 32; 180 22; 
 181 32; 182 7; 183 2; 184 1; 185 2; 
 186 2; 187 2; 188 4; 189 3; 190 17; 
 191 12; 192 35; 193 14; 194 4; 195 4; 
 196 1; 197 1; 198 0; 199 0; 200 1; 
 201 1; 202 8; 203 11; 204 4; 205 3; 
 206 3; 207 11; 208 5; 209 3; 210 1; 
 211 0; 212 0; 213 0; 214 0; 215 0; 
 216 2; 217 5; 218 1000; 219 216; 220 100; 
 221 16; 222 4; 223 7; 224 2; 225 1; 
 226 0; 227 0; 228 0; 229 0; 230 0; 
 231 0; 232 1; 233 2; 234 3; 235 2; 
 236 2; 237 2; 238 1; 239 4; 240 1; 
 241 1; 242 0; 243 0; 244 0; 245 0; 
 246 1; 247 1; 248 3; 249 2; 250 4; 
 251 2; 252 1; 253 0; 254 0; 255 0; 
 256 0; 257 0; 258 0; 259 2; 260 1; 
 261 1; 262 0; 263 0; 264 4; 265 8; 
 266 4; 267 2; 268 1; 269 0; 273 0; 
 274 0; 275 0; 276 2; 277 1; 278 4; 
 279 7; 280 316; 281 88; 282 36; 283 7; 
 284 1; 285 0; 286 0; 287 0; 288 0; 
 289 0; 290 6; 291 2; 292 20; 293 7; 
 294 3; 295 1; 296 0; 297 0; 298 0; 
 299 0; 300 0; 301 0; 302 0; 303 0; 
 304 0; 305 0; 306 0; 307 0; 308 1; 
 309 0; 310 0; 311 0; 312 0; 313 0; 
 314 0; 315 0; 316 0; 317 0; 318 0; 
 324 0; 325 0; 326 0; 329 0; 330 0; 
 331 0; 332 0; 334 0; 336 0; 337 0; 
 338 0; 339 0; 340 0; 341 0; 346 0; 
 347 0; 350 0; 351 0; 352 0; 353 1; 
 354 38; 355 17; 356 8; 357 2; 358 1; 
 359 0; 360 0; 361 0; 362 0; 363 0; 
 364 0; 365 0; 366 0; 367 0; 368 0; 
 369 0; 370 0; 371 0; 372 0; 373 0; 
 374 0; 375 0; 376 0; 377 0; 378 0; 
 379 0; 380 0; 381 0; 382 9; 383 3; 
 384 1; 385 0; 386 0; 395 0; 396 0; 
 397 0; 398 0; 559 0; 

Name: M000000_A189026-101-xxx_NA_651937,19_PRED_MDN35_FAME_NA_234_161_105
Synon: MST N: NA_234_161_105
Synon: RI: 651937,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A189026-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189026-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f87364a4-5ee8-4f3a-a3c1-0c83e05f3f1d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1399
Num Peaks: 198
 76 12; 77 300; 78 83; 79 331; 80 48; 
 81 292; 84 2; 87 5; 89 22; 90 5; 
 91 735; 92 125; 93 268; 94 16; 95 7; 
 101 3; 102 17; 103 69; 104 68; 105 897; 
 106 91; 107 95; 108 2; 109 5; 115 160; 
 116 53; 117 191; 118 70; 119 445; 120 106; 
 121 27; 122 2; 123 7; 125 7; 128 66; 
 129 75; 130 33; 131 131; 132 182; 133 211; 
 134 19; 139 5; 141 13; 142 9; 143 12; 
 144 17; 145 161; 146 39; 152 7; 153 23; 
 154 8; 155 2; 156 10; 157 11; 158 1; 
 160 367; 161 1000; 162 159; 163 0; 164 1; 
 167 5; 169 13; 170 3; 173 3; 174 3; 
 176 1; 177 4; 178 5; 179 15; 180 3; 
 185 3; 188 18; 189 38; 190 13; 192 1; 
 193 3; 197 11; 199 2; 206 1; 211 0; 
 212 9; 215 1; 216 4; 218 0; 219 3; 
 220 0; 223 1; 226 0; 227 0; 228 1; 
 230 11; 231 2; 234 134; 235 22; 236 1; 
 237 0; 243 1; 244 0; 246 1; 254 0; 
 255 0; 256 0; 262 0; 264 0; 273 1; 
 284 0; 289 0; 292 0; 299 0; 306 0; 
 314 1; 318 0; 325 0; 331 0; 333 1; 
 339 0; 344 0; 351 0; 354 0; 355 0; 
 358 0; 359 0; 367 0; 369 0; 372 0; 
 373 0; 381 1; 391 0; 395 1; 396 0; 
 399 0; 402 1; 403 0; 404 1; 406 0; 
 408 0; 410 1; 415 0; 420 0; 427 1; 
 440 0; 443 0; 450 0; 453 0; 454 0; 
 458 0; 460 0; 462 3; 464 0; 466 1; 
 472 1; 477 1; 478 1; 479 1; 480 0; 
 483 1; 485 0; 488 0; 489 0; 496 1; 
 501 2; 503 0; 509 0; 511 1; 512 0; 
 513 0; 516 1; 517 0; 520 0; 524 0; 
 525 0; 531 0; 534 1; 537 1; 539 0; 
 542 0; 545 0; 548 1; 550 0; 551 0; 
 553 2; 555 2; 558 0; 560 1; 567 0; 
 569 2; 570 1; 571 1; 573 1; 574 0; 
 581 1; 583 0; 588 0; 589 1; 594 1; 
 595 0; 598 0; 599 0; 

Name: M000000_A189027-101-xxx_NA_651605,25_PRED_MDN35_FAME_NA189027
Synon: MST N: NA189027
Synon: RI: 651605,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A189027-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A189027-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bae2ff83-dc37-43ee-a03e-4085b0aaba4e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1400
Num Peaks: 375
 72 77; 76 53; 77 22; 78 8; 79 3; 
 80 26; 81 22; 82 52; 83 240; 84 118; 
 85 17; 86 130; 87 19; 88 7; 89 15; 
 90 3; 92 7; 93 9; 94 22; 95 136; 
 96 157; 97 49; 98 71; 99 58; 100 234; 
 101 40; 102 38; 103 17; 104 8; 105 7; 
 106 7; 107 16; 108 9; 109 6; 110 8; 
 111 16; 112 85; 113 27; 114 10; 115 35; 
 116 19; 117 19; 118 7; 119 15; 120 10; 
 121 35; 122 24; 123 46; 124 35; 126 81; 
 127 24; 128 47; 129 31; 130 29; 131 45; 
 132 13; 133 90; 134 16; 135 16; 136 7; 
 137 5; 138 6; 139 12; 140 34; 141 17; 
 142 198; 143 35; 144 24; 145 5; 146 3; 
 150 24; 151 76; 152 25; 153 15; 155 13; 
 156 321; 157 614; 158 1000; 159 174; 160 53; 
 161 8; 162 2; 163 25; 164 6; 165 9; 
 166 10; 167 33; 168 122; 169 29; 170 141; 
 171 127; 172 40; 173 13; 174 11; 175 0; 
 176 0; 177 3; 178 1; 179 14; 180 13; 
 181 54; 182 45; 183 22; 184 37; 185 92; 
 186 100; 187 20; 188 58; 189 15; 190 7; 
 191 10; 192 4; 193 7; 194 8; 195 34; 
 196 52; 197 59; 198 310; 199 126; 200 37; 
 201 12; 202 1; 203 1; 204 6; 205 12; 
 206 4; 207 22; 208 14; 209 89; 210 24; 
 211 11; 212 18; 213 207; 214 58; 215 27; 
 216 15; 217 9; 218 2; 219 5; 220 1; 
 221 5; 222 6; 223 90; 224 96; 225 101; 
 226 543; 227 113; 228 41; 229 11; 230 21; 
 231 8; 232 10; 233 4; 234 3; 235 7; 
 236 5; 237 12; 238 18; 239 155; 240 69; 
 241 333; 242 82; 243 33; 244 18; 245 6; 
 246 24; 247 6; 248 2; 249 3; 250 2; 
 251 67; 252 0; 253 49; 254 13; 255 7; 
 256 6; 257 14; 258 87; 259 22; 260 8; 
 261 2; 262 0; 263 1; 264 1; 265 1; 
 266 40; 267 128; 268 31; 269 23; 270 10; 
 271 8; 274 1; 275 1; 276 0; 277 3; 
 278 1; 279 0; 280 0; 281 26; 282 7; 
 283 13; 284 5; 285 7; 286 52; 287 15; 
 288 7; 289 2; 290 1; 291 1; 292 1; 
 295 0; 297 1; 298 8; 299 42; 300 13; 
 301 20; 302 6; 303 3; 304 2; 306 1; 
 307 0; 310 1; 311 2; 312 4; 313 383; 
 314 203; 315 77; 316 22; 317 4; 318 1; 
 319 7; 320 3; 321 1; 322 0; 323 1; 
 324 0; 325 1; 326 0; 327 2; 329 1; 
 330 0; 333 0; 334 1; 335 0; 336 1; 
 337 1; 338 0; 339 1; 340 3; 341 171; 
 342 49; 343 21; 344 5; 345 1; 348 0; 
 349 0; 350 1; 351 0; 353 0; 356 43; 
 357 13; 358 6; 359 1; 360 0; 362 1; 
 363 0; 365 3; 366 1; 367 0; 372 0; 
 374 0; 377 0; 378 0; 380 0; 385 0; 
 387 4; 388 1; 389 1; 390 0; 393 0; 
 395 0; 399 0; 404 0; 409 0; 410 0; 
 411 1; 412 1; 413 0; 414 0; 420 0; 
 422 0; 427 0; 428 0; 429 0; 430 0; 
 431 0; 433 0; 439 0; 440 1; 441 0; 
 444 0; 445 0; 446 0; 447 0; 448 0; 
 449 0; 450 0; 459 0; 462 0; 464 0; 
 466 0; 468 0; 471 0; 472 0; 476 0; 
 482 0; 485 0; 486 0; 487 0; 488 0; 
 489 0; 490 0; 491 0; 495 0; 496 0; 
 499 0; 500 0; 502 0; 503 0; 504 0; 
 510 0; 511 0; 516 0; 517 0; 519 0; 
 521 0; 523 0; 524 0; 528 0; 530 0; 
 531 0; 533 0; 539 0; 541 0; 542 0; 
 545 0; 546 0; 550 0; 551 0; 552 0; 
 555 0; 558 0; 560 0; 563 0; 565 0; 
 573 0; 576 0; 577 0; 578 0; 579 0; 
 580 0; 581 0; 582 0; 585 0; 586 0; 
 587 0; 590 0; 591 0; 592 0; 593 0; 
 594 0; 595 0; 596 0; 597 0; 600 0; 

Name: M000543_A190001-101-xxx_NA_653263,69_PRED_MDN35_FAME_Nonadecane
Synon: MST N: Nonadecane
Synon: RI: 653263,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A190001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A190001-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|268
Synon: METB: M000543_n-_preferred
Synon: METB N: CH3-[CH2]17-CH3
Synon: METB N: n-nonadecane
Synon: METB N: nonadecane
Synon: METB N: Nonadecane
Synon: METB N: Nonadecane, n-
Synon: METB N: Nonadekan
Synon: METB InChI: InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3
Synon: METB InChIKey: LQERIDTXQFOHKA-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5dff1f48-853a-4ce2-852c-81c871ef1da6.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H40
MW: 268,522
CAS#: 629-92-5
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1404
Num Peaks: 55
 70 170; 71 1000; 72 58; 77 5; 79 7; 
 81 14; 82 41; 83 118; 84 90; 85 646; 
 86 43; 95 4; 96 23; 97 90; 98 62; 
 99 227; 100 17; 110 11; 111 43; 112 46; 
 113 129; 114 11; 124 5; 125 19; 126 36; 
 127 80; 128 7; 138 3; 139 6; 140 27; 
 141 51; 142 5; 153 2; 154 20; 155 33; 
 156 4; 168 14; 169 22; 170 3; 182 10; 
 183 16; 184 2; 196 7; 197 12; 198 2; 
 210 5; 211 10; 212 2; 224 3; 225 5; 
 226 1; 238 1; 239 3; 268 18; 269 4; 

Name: M000000_A190002-101-xxx_NA_650043,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 650043,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A190002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A190002-101-xxx_
Synon: MST SEL MASS: 274|117|205|287|215
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5acd4072-cc78-4768-b9b5-d3e6e0d53900.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1405
Num Peaks: 97
 76 8; 77 6; 79 17; 89 158; 90 15; 
 91 8; 95 10; 101 37; 102 10; 103 41; 
 104 6; 105 6; 115 14; 117 548; 118 41; 
 119 27; 123 6; 125 6; 128 6; 129 8; 
 130 6; 131 42; 132 6; 133 125; 134 19; 
 135 14; 137 6; 142 23; 143 64; 144 14; 
 150 17; 153 8; 157 29; 159 15; 163 31; 
 171 15; 172 6; 173 19; 174 8; 175 10; 
 177 14; 186 21; 187 10; 189 14; 190 8; 
 199 33; 201 62; 202 15; 203 10; 205 317; 
 206 52; 207 29; 208 8; 215 127; 216 27; 
 217 17; 218 8; 221 8; 227 12; 231 23; 
 232 6; 233 6; 234 6; 242 19; 243 8; 
 244 14; 245 14; 246 12; 257 14; 273 8; 
 274 1000; 275 207; 276 87; 277 12; 287 83; 
 288 17; 289 12; 301 62; 302 14; 303 29; 
 304 6; 305 8; 316 69; 317 15; 318 8; 
 320 6; 331 10; 333 8; 347 12; 361 25; 
 362 10; 370 10; 371 6; 391 42; 392 14; 
 393 10; 406 10; 

Name: M000636_A190003-101-xxx_NA_593076,44_TRUE_MDN35_FAME_Gulose (1MEOX) (5TMS) BP
Synon: MST N: Gulose (1MEOX) (5TMS) BP
Synon: RI: 593076,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A190003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A190003-101-xxx_
Synon: MST SEL MASS: 160|319|229|343|305
Synon: METB: M000636_D-_preferred
Synon: METB N: (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: aldehydo-D-gulose
Synon: METB N: D-Gulose
Synon: METB N: Gulose
Synon: METB CAS: 4205-23-6
Synon: METB KEGG: C00198
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1
Synon: METB InChIKey: GZCGUPFRVQAUEE-FSIIMWSLSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: METB: M000636_DL-_correct
Synon: METB N: (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: aldehydo-D-gulose
Synon: METB N: D-Gulose
Synon: METB N: Gulose
Synon: METB KEGG: C00198
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2
Synon: METB InChIKey: GZCGUPFRVQAUEE-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0fec06ea-2a10-417b-8283-ac6546e718d4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1406
Num Peaks: 172
 76 25; 85 21; 86 14; 87 29; 88 28; 
 89 442; 90 37; 91 18; 94 2; 96 26; 
 97 27; 98 7; 99 21; 100 88; 101 98; 
 102 46; 103 1000; 104 100; 105 117; 106 15; 
 107 4; 110 3; 111 12; 112 6; 113 19; 
 114 24; 115 35; 116 37; 117 501; 118 50; 
 119 57; 120 6; 125 2; 126 10; 127 15; 
 128 9; 129 518; 130 89; 131 150; 132 24; 
 133 384; 134 51; 135 29; 136 3; 137 3; 
 138 2; 140 3; 141 7; 142 9; 143 65; 
 144 9; 145 18; 146 6; 150 14; 151 6; 
 152 2; 154 8; 155 3; 156 5; 157 323; 
 158 50; 159 29; 160 536; 161 116; 162 27; 
 163 46; 164 7; 165 3; 168 4; 169 21; 
 170 6; 171 5; 172 16; 173 17; 174 7; 
 175 23; 176 5; 177 27; 178 7; 179 4; 
 180 4; 182 9; 183 4; 184 3; 185 3; 
 186 13; 187 9; 188 8; 189 109; 190 33; 
 191 50; 192 9; 193 5; 196 5; 198 2; 
 200 6; 201 22; 202 7; 203 17; 204 101; 
 205 757; 206 151; 207 76; 208 9; 210 5; 
 214 34; 215 11; 216 9; 217 344; 218 72; 
 219 34; 220 6; 221 22; 222 5; 228 2; 
 229 87; 230 28; 231 25; 232 8; 233 34; 
 234 11; 235 20; 236 4; 237 3; 240 2; 
 241 2; 242 6; 243 10; 244 10; 245 11; 
 246 8; 247 10; 248 3; 249 2; 253 1; 
 255 2; 256 1; 259 5; 260 3; 262 4; 
 268 7; 269 3; 270 3; 273 7; 274 10; 
 275 4; 276 2; 277 19; 278 9; 279 3; 
 291 22; 292 6; 293 3; 300 5; 305 12; 
 306 6; 307 20; 308 6; 318 13; 319 464; 
 320 146; 321 71; 322 15; 323 3; 331 2; 
 337 3; 342 4; 343 1; 344 3; 348 1; 
 349 2; 376 5; 

Name: M000632_A190004-101-xxx_NA_588062,44_PRED_MDN35_FAME_Allose (1MEOX) (5TMS) BP
Synon: MST N: Allose (1MEOX) (5TMS) BP
Synon: RI: 588062,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A190004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A190004-101-xxx_
Synon: MST SEL MASS: 160|319|229|343|305
Synon: METB: M000632_DL-_correct
Synon: METB N: (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: aldehydo-D-allo-hexose
Synon: METB N: aldehydo-D-allose
Synon: METB N: Allose
Synon: METB N: D-ALLOSE
Synon: METB KEGG: C00198
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2
Synon: METB InChIKey: GZCGUPFRVQAUEE-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: METB: M000632_D-_preferred
Synon: METB N: (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: aldehydo-D-allo-hexose
Synon: METB N: aldehydo-D-allose
Synon: METB N: Allose
Synon: METB N: D-ALLOSE
Synon: METB CAS: 2595-97-3
Synon: METB KEGG: C00198
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1
Synon: METB InChIKey: GZCGUPFRVQAUEE-BGPJRJDNSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d20e19e7-b411-40ea-adac-61c8f2c18f53.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1407
Num Peaks: 192
 76 30; 85 27; 86 20; 87 47; 88 33; 
 89 527; 90 43; 91 24; 92 2; 93 6; 
 94 5; 95 5; 96 31; 97 35; 98 11; 
 99 28; 100 100; 101 122; 102 60; 103 1000; 
 104 97; 105 129; 106 12; 107 5; 108 2; 
 109 3; 110 2; 111 13; 112 7; 113 25; 
 114 28; 115 38; 116 42; 117 604; 118 62; 
 119 70; 120 7; 121 7; 123 2; 125 5; 
 126 12; 127 20; 128 14; 129 694; 130 110; 
 131 180; 132 30; 133 381; 134 55; 135 31; 
 136 4; 140 4; 141 9; 142 11; 143 79; 
 144 11; 145 19; 146 7; 150 21; 151 9; 
 152 5; 154 10; 155 8; 156 10; 157 448; 
 158 65; 159 36; 160 453; 161 91; 162 23; 
 163 49; 164 6; 165 5; 168 6; 169 19; 
 170 26; 171 7; 172 16; 173 19; 174 7; 
 175 24; 176 10; 177 29; 178 8; 179 4; 
 180 5; 181 2; 182 10; 183 5; 184 5; 
 185 8; 186 11; 187 9; 188 8; 189 159; 
 190 45; 191 60; 192 9; 193 7; 196 3; 
 199 2; 200 5; 201 34; 202 10; 203 21; 
 204 145; 205 951; 206 190; 207 96; 208 11; 
 209 4; 210 3; 214 27; 215 10; 216 9; 
 217 369; 218 79; 219 37; 220 8; 221 25; 
 222 7; 223 3; 226 7; 227 3; 228 5; 
 229 125; 230 42; 231 34; 232 10; 233 45; 
 234 15; 235 19; 236 5; 237 3; 238 2; 
 239 1; 240 4; 241 3; 242 6; 243 13; 
 244 8; 245 13; 246 8; 247 7; 248 4; 
 249 3; 250 2; 252 4; 256 2; 257 2; 
 258 2; 259 6; 260 4; 262 5; 263 2; 
 265 2; 268 14; 269 6; 270 4; 272 1; 
 273 6; 274 8; 275 4; 276 3; 277 18; 
 278 8; 279 4; 289 1; 290 2; 291 23; 
 292 7; 293 4; 300 4; 305 18; 306 7; 
 307 13; 308 4; 309 2; 317 2; 318 22; 
 319 684; 320 213; 321 101; 322 21; 328 1; 
 331 3; 342 2; 344 4; 347 4; 349 2; 
 374 2; 406 1; 

Name: M000637_A190005-101-xxx_NA_593442,75_PRED_MDN35_FAME_Altrose (1MEOX) (5TMS) BP
Synon: MST N: Altrose (1MEOX) (5TMS) BP
Synon: RI: 593442,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A190005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A190005-101-xxx_
Synon: MST SEL MASS: 160|319|229|343|305
Synon: METB: M000637_DL-_preferred
Synon: METB N: Altrose
Synon: METB KEGG: C00198
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2
Synon: METB InChIKey: GZCGUPFRVQAUEE-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/337212da-02c0-4f1c-84c9-d4449f9800af.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1408
Num Peaks: 190
 76 25; 85 21; 86 18; 87 28; 88 25; 
 89 401; 90 34; 91 17; 92 2; 94 2; 
 95 2; 96 16; 97 22; 98 7; 99 22; 
 100 89; 101 98; 102 49; 103 1000; 104 92; 
 105 105; 106 13; 107 4; 110 2; 111 13; 
 112 7; 113 21; 114 22; 115 32; 116 34; 
 117 503; 118 50; 119 56; 120 6; 121 3; 
 125 3; 126 8; 127 19; 128 9; 129 593; 
 130 92; 131 150; 132 22; 133 325; 134 44; 
 135 26; 136 2; 138 2; 139 2; 140 3; 
 141 7; 142 12; 143 66; 144 9; 145 18; 
 146 6; 150 15; 151 7; 152 3; 153 2; 
 154 7; 155 5; 156 4; 157 377; 158 57; 
 159 31; 160 355; 161 83; 162 21; 163 45; 
 164 7; 165 4; 166 1; 168 4; 169 17; 
 170 6; 171 5; 172 14; 173 16; 174 6; 
 175 23; 176 5; 177 26; 178 6; 179 3; 
 180 3; 181 2; 182 6; 183 3; 184 2; 
 185 3; 186 21; 187 10; 188 9; 189 153; 
 190 41; 191 50; 192 8; 193 5; 196 4; 
 198 2; 200 4; 201 32; 202 8; 203 16; 
 204 117; 205 808; 206 160; 207 80; 208 9; 
 209 3; 210 3; 214 18; 215 7; 216 10; 
 217 384; 218 80; 219 36; 220 6; 221 23; 
 222 5; 223 4; 228 4; 229 105; 230 34; 
 231 29; 232 8; 233 40; 234 15; 235 22; 
 236 6; 237 3; 238 1; 240 3; 241 2; 
 242 6; 243 8; 244 10; 245 8; 246 7; 
 247 6; 248 2; 249 2; 250 1; 251 1; 
 252 1; 253 1; 254 1; 255 1; 256 2; 
 257 1; 258 1; 259 5; 260 2; 261 2; 
 262 4; 263 2; 265 2; 268 11; 269 5; 
 270 3; 273 4; 274 5; 275 2; 277 17; 
 278 7; 279 3; 291 21; 292 6; 293 2; 
 300 4; 304 2; 305 16; 306 6; 307 16; 
 308 5; 309 2; 318 18; 319 556; 320 169; 
 321 81; 322 16; 323 5; 331 2; 332 2; 
 342 2; 343 2; 344 3; 347 2; 376 4; 

Name: M000634_A190006-101-xxx_NA_594142,75_PRED_MDN35_FAME_Talose (1MEOX) (5TMS) BP
Synon: MST N: Talose (1MEOX) (5TMS) BP
Synon: RI: 594142,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A190006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A190006-101-xxx_
Synon: MST SEL MASS: 160|319|229|343|305
Synon: METB: M000634_D-_preferred
Synon: METB N: D-talo-hexose
Synon: METB N: D-talose
Synon: METB N: Talose
Synon: METB CAS: 2595-98-4
Synon: METB KEGG: C00198
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1
Synon: METB InChIKey: GZCGUPFRVQAUEE-KAZBKCHUSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: METB: M000634_L-_rare
Synon: METB N: D-talo-hexose
Synon: METB N: D-talose
Synon: METB N: Talose
Synon: METB KEGG: C00198
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5-,6+/m1/s1
Synon: METB InChIKey: GZCGUPFRVQAUEE-CNKSGKBASA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/76e171cc-999e-49e3-8ca8-d5fe6357cc7a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1409
Num Peaks: 177
 76 27; 85 20; 86 14; 87 27; 88 25; 
 89 469; 90 39; 91 16; 94 3; 95 3; 
 96 21; 97 22; 98 6; 99 21; 100 77; 
 101 101; 102 45; 103 1000; 104 94; 105 111; 
 106 12; 107 5; 111 12; 112 6; 113 18; 
 114 23; 115 31; 116 29; 117 465; 118 48; 
 119 51; 120 6; 126 11; 127 18; 128 11; 
 129 499; 130 78; 131 139; 132 21; 133 342; 
 134 42; 135 23; 136 3; 138 2; 139 1; 
 140 4; 141 12; 142 9; 143 63; 144 6; 
 145 19; 146 6; 150 14; 151 6; 152 4; 
 153 5; 154 5; 155 7; 156 4; 157 309; 
 158 49; 159 24; 160 474; 161 89; 162 23; 
 163 41; 164 5; 165 5; 168 3; 169 19; 
 170 6; 172 14; 173 15; 174 6; 175 24; 
 176 5; 177 25; 178 7; 179 5; 180 5; 
 181 3; 182 9; 183 3; 185 4; 186 13; 
 187 9; 188 10; 189 115; 190 31; 191 52; 
 192 7; 193 5; 197 7; 198 3; 200 6; 
 201 21; 202 5; 203 17; 204 109; 205 729; 
 206 144; 207 69; 208 7; 212 4; 214 22; 
 215 9; 216 9; 217 349; 218 76; 219 28; 
 220 5; 221 20; 222 5; 223 2; 224 1; 
 226 3; 229 84; 230 29; 231 26; 232 7; 
 233 31; 234 12; 235 18; 236 5; 237 4; 
 239 2; 240 5; 241 3; 242 7; 243 10; 
 244 5; 245 8; 246 8; 247 8; 248 5; 
 251 1; 254 1; 255 1; 256 1; 257 1; 
 258 2; 259 7; 260 4; 262 5; 263 4; 
 268 9; 269 5; 270 4; 273 5; 274 6; 
 275 5; 277 18; 278 8; 279 3; 287 1; 
 291 21; 292 6; 293 5; 300 4; 305 15; 
 306 6; 307 22; 308 9; 309 5; 318 17; 
 319 462; 320 144; 321 67; 322 11; 323 5; 
 331 2; 332 1; 342 3; 343 3; 347 3; 
 349 1; 376 3; 

Name: M000238_A190007-101-xxx_NA_646436,88_PRED_MDN35_FAME_Glucopyranoside, 1-O-methyl-, beta-D- (4TMS)
Synon: MST N: Glucopyranoside, 1-O-methyl-, beta-D- (4TMS)
Synon: RI: 646436,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A190007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A190007-101-xxx_
Synon: MST SEL MASS: 377|243|204|217|133
Synon: METB: M000238_DL-_preferred
Synon: METB N: (3S,4R,6R)-2-Hydroxymethyl-6-methoxy-tetrahydro-pyran-3,4,5-triol
Synon: METB N: 2-Hydroxymethyl-6-methoxy-tetrahydro-pyran-3,4,5-triol
Synon: METB N: Glucopyranoside, 1-O-methyl-
Synon: METB N: Glucopyranoside, 1-O-methyl-, beta-D-
Synon: METB N: OC1C(C(O)C(OC1OC)CO)O
Synon: METB CAS: 709-50-2
Synon: METB KEGG: C03619
Synon: METB MAPMAN: Methyl-beta-D-glucoside
Synon: METB InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3
Synon: METB InChIKey: HOVAGTYPODGVJG-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (O-Methyl)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1a6bab0c-6d1f-460e-8132-f6486537c3f1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H46O6Si4
MW: 482,907
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1410
Num Peaks: 127
 71 37; 76 12; 77 11; 79 4; 81 29; 
 83 9; 85 26; 87 33; 89 273; 90 19; 
 91 13; 94 2; 95 2; 97 7; 99 24; 
 101 81; 103 218; 104 19; 105 19; 106 2; 
 107 2; 109 11; 111 17; 113 23; 116 185; 
 118 21; 119 32; 120 3; 121 2; 125 2; 
 127 10; 129 243; 131 156; 133 733; 134 89; 
 135 44; 136 3; 139 2; 141 7; 143 61; 
 144 8; 150 7; 151 5; 153 5; 155 20; 
 157 37; 159 47; 160 15; 161 12; 163 35; 
 164 5; 165 3; 169 50; 170 8; 171 9; 
 173 11; 175 18; 177 12; 183 7; 185 10; 
 187 7; 189 141; 191 116; 192 14; 193 8; 
 199 4; 201 5; 204 1000; 205 285; 206 170; 
 207 36; 208 6; 213 5; 215 10; 217 457; 
 218 133; 219 65; 220 13; 221 20; 222 3; 
 223 2; 227 3; 229 8; 231 73; 232 13; 
 233 28; 234 5; 235 3; 243 38; 244 8; 
 245 9; 247 17; 248 4; 249 5; 255 9; 
 257 8; 259 10; 261 6; 265 6; 271 16; 
 272 3; 273 7; 287 19; 288 4; 289 5; 
 290 34; 291 26; 292 8; 293 4; 303 12; 
 305 36; 306 9; 317 15; 319 21; 321 7; 
 331 7; 332 7; 333 5; 335 7; 345 15; 
 346 5; 347 5; 361 8; 377 38; 378 10; 
 379 6; 435 6; 

Name: M000335_A190008-101-xxx_NA_614672,38_PRED_MDN35_FAME_Calystegine B3 (1MEOX) (4TMS) MP
Synon: MST N: Calystegine B3 (1MEOX) (4TMS) MP
Synon: RI: 614672,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A190008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A190008-101-xxx_
Synon: MST SEL MASS: 167|461|477|257|288
Synon: METB: M000335_NA_preferred
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetraol
Synon: METB N: Calystegine B3
Synon: METB CAS: 178231-95-3
Synon: METB KEGG: C10851
Synon: METB MAPMAN: Calystegine B3
Synon: METB InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5+,6+,7+/m0/s1
Synon: METB InChIKey: FXFBVZOJVHCEDO-NSULPUJOSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8ac2d19a-a2d9-4120-8caa-76f48fe7cdbb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C20H48N2O4Si4
MW: 492,949
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1411
Num Peaks: 291
 70 37; 71 23; 72 121; 76 48; 77 31; 
 78 8; 79 8; 80 43; 81 30; 82 33; 
 83 30; 84 49; 85 38; 86 34; 87 26; 
 88 21; 89 275; 90 37; 91 20; 92 30; 
 93 85; 94 90; 95 263; 96 47; 97 19; 
 98 60; 99 46; 100 340; 101 94; 102 101; 
 103 259; 104 32; 105 36; 106 9; 107 10; 
 108 11; 109 11; 110 41; 111 30; 112 53; 
 113 91; 114 134; 115 175; 116 80; 117 80; 
 118 40; 119 68; 120 22; 121 9; 122 6; 
 124 33; 125 100; 126 130; 127 46; 128 387; 
 129 160; 130 85; 131 125; 132 69; 133 373; 
 134 51; 135 30; 136 7; 137 7; 138 18; 
 139 62; 140 59; 141 37; 142 80; 143 65; 
 144 58; 145 23; 146 52; 150 21; 151 84; 
 152 65; 153 80; 154 74; 155 473; 156 102; 
 157 56; 158 121; 159 31; 160 13; 161 7; 
 162 8; 163 34; 164 10; 165 19; 166 55; 
 167 1000; 168 330; 169 112; 170 32; 171 24; 
 172 31; 173 31; 174 23; 175 11; 176 8; 
 177 8; 178 8; 179 9; 180 14; 181 26; 
 182 132; 183 48; 184 33; 185 140; 186 29; 
 187 18; 188 45; 189 72; 190 94; 191 120; 
 192 39; 193 31; 194 17; 195 11; 196 6; 
 197 19; 198 43; 199 13; 200 25; 201 10; 
 202 21; 203 38; 204 103; 205 45; 206 15; 
 207 13; 208 7; 209 50; 210 18; 211 11; 
 212 8; 213 12; 214 21; 215 35; 216 95; 
 217 137; 218 33; 219 13; 221 16; 222 6; 
 223 9; 224 8; 225 12; 226 85; 227 32; 
 228 18; 229 99; 230 29; 231 12; 232 6; 
 233 4; 234 2; 235 2; 236 1; 237 2; 
 238 3; 239 12; 240 15; 241 52; 242 38; 
 243 16; 244 12; 245 4; 246 2; 247 1; 
 248 1; 250 5; 251 3; 252 4; 253 11; 
 254 10; 255 28; 256 57; 257 546; 258 168; 
 259 63; 260 12; 261 3; 264 8; 265 9; 
 266 11; 267 17; 268 26; 269 18; 270 13; 
 271 14; 272 21; 273 11; 274 8; 275 3; 
 276 2; 277 7; 278 3; 279 3; 280 5; 
 281 122; 282 53; 283 24; 284 11; 285 4; 
 286 6; 288 562; 289 212; 290 92; 291 25; 
 292 6; 293 2; 294 1; 295 1; 297 4; 
 299 65; 300 18; 301 10; 302 4; 304 34; 
 305 15; 306 11; 307 7; 308 2; 309 1; 
 311 1; 312 4; 313 11; 314 6; 315 11; 
 316 5; 317 2; 318 2; 319 1; 327 1; 
 328 4; 329 6; 330 6; 331 3; 332 1; 
 339 1; 340 1; 341 3; 342 3; 343 4; 
 345 2; 346 2; 347 2; 354 2; 355 5; 
 356 7; 357 5; 358 4; 359 1; 360 1; 
 369 1; 371 62; 372 29; 373 14; 374 6; 
 375 2; 387 21; 388 8; 389 6; 390 2; 
 391 1; 402 13; 403 10; 404 5; 405 3; 
 406 1; 431 1; 445 1; 446 1; 447 1; 
 448 1; 460 10; 461 109; 462 62; 463 31; 
 464 15; 465 4; 477 24; 478 12; 479 8; 
 480 2; 481 1; 492 9; 493 6; 494 3; 
 495 1; 

Name: M000337_A190009-101-xxx_NA_647280,38_PRED_MDN35_FAME_Calystegine C1 (1MEOX) (TMS)
Synon: MST N: Calystegine C1 (1MEOX) (TMS)
Synon: RI: 647280,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A190009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A190009-101-xxx_
Synon: MST SEL MASS: 304|549|580|459|369
Synon: METB: M000337_NA_preferred
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,4,6-pentaol
Synon: METB N: Calystegine C1
Synon: METB MAPMAN: Calystegine C1
Synon: METB InChI: InChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2/t2-,3-,4+,5-,6+,7-/m1/s1
Synon: METB InChIKey: GGOJRYWHKVYFQK-XQCVOTFFSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d5d35999-1b19-44a2-93b2-93d1816f08a7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C23H56N2O5Si5
MW: 581,129
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1412
Num Peaks: 225
 70 32; 76 50; 77 29; 80 29; 81 32; 
 82 39; 83 18; 84 51; 85 34; 86 48; 
 87 38; 89 292; 90 36; 91 20; 93 40; 
 94 20; 95 7; 96 13; 98 51; 100 370; 
 101 290; 102 221; 103 567; 104 61; 105 65; 
 106 13; 107 13; 108 19; 109 12; 110 27; 
 111 24; 112 59; 113 63; 114 113; 115 96; 
 116 143; 117 184; 118 49; 119 48; 120 7; 
 121 7; 122 7; 123 7; 125 54; 126 114; 
 128 239; 129 182; 130 124; 131 218; 133 829; 
 134 97; 135 51; 136 7; 137 7; 139 32; 
 140 78; 141 61; 142 166; 143 89; 144 65; 
 150 22; 151 21; 152 44; 153 83; 154 84; 
 156 225; 157 51; 158 63; 159 39; 160 26; 
 162 47; 163 55; 164 15; 165 29; 167 136; 
 168 81; 169 35; 170 23; 172 199; 173 60; 
 174 56; 175 22; 176 10; 177 8; 178 7; 
 179 13; 180 46; 181 36; 182 60; 183 74; 
 184 36; 185 15; 186 24; 188 108; 189 135; 
 190 134; 191 163; 192 40; 193 17; 194 8; 
 195 8; 196 10; 197 21; 198 69; 200 88; 
 203 561; 204 225; 205 129; 206 41; 207 56; 
 208 15; 209 8; 210 8; 211 9; 212 15; 
 213 63; 214 110; 216 512; 217 448; 218 119; 
 219 40; 220 9; 221 25; 222 8; 223 9; 
 225 15; 227 69; 228 191; 229 112; 230 54; 
 231 19; 232 26; 239 58; 240 59; 241 82; 
 243 400; 244 153; 245 58; 246 63; 247 10; 
 252 9; 253 17; 255 405; 256 170; 257 111; 
 258 35; 259 29; 260 14; 262 11; 265 11; 
 266 9; 267 17; 268 11; 270 81; 271 29; 
 273 296; 274 65; 275 40; 277 47; 278 11; 
 279 47; 280 29; 281 25; 282 10; 283 10; 
 285 43; 286 21; 287 11; 288 33; 290 37; 
 291 14; 295 11; 297 35; 298 10; 302 13; 
 304 1000; 305 424; 306 204; 307 48; 308 12; 
 314 43; 315 27; 316 16; 317 15; 327 31; 
 328 15; 329 30; 330 20; 343 17; 345 178; 
 346 325; 347 105; 348 42; 353 13; 354 20; 
 355 30; 356 98; 357 45; 358 25; 360 14; 
 361 22; 362 13; 369 328; 370 127; 371 66; 
 372 15; 376 248; 377 76; 378 38; 385 15; 
 387 83; 388 26; 389 13; 459 115; 460 52; 
 461 28; 549 173; 550 106; 551 61; 552 17; 
 580 413; 581 219; 582 129; 583 44; 584 15; 

Name: M000531_A190010-101-xxx_NA_637886,19_TRUE_MDN35_FAME_Erythrose-4-phosphate (1MEOX) (4TMS) BP
Synon: MST N: Erythrose-4-phosphate (1MEOX) (4TMS) BP
Synon: RI: 637886,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A190010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A190010-101-xxx_
Synon: MST SEL MASS: 357|227|160|341|502
Synon: METB: M000531_L-_rare
Synon: METB N: (2R,3R)-2,3-dihydroxy-4-oxobutyl dihydrogen phosphate
Synon: METB N: 4-O-phosphono-D-erythrose
Synon: METB N: D-Erythrose 4 Phosphate
Synon: METB N: D-erythrose 4-(dihydrogen phosphate)
Synon: METB N: D-erythrose 4-phosphate
Synon: METB N: D-Erythrose 4-phosphate
Synon: METB N: D-Erythrose-4-phosphate sodium salt
Synon: METB N: ERYTHOSE-4-PHOSPHATE
Synon: METB N: Erythrose-4-phosphate
Synon: METB KEGG: C00279
Synon: METB InChI: InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m1/s1
Synon: METB InChIKey: NGHMDNPXVRFFGS-DMTCNVIQSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000531_D-_preferred
Synon: METB N: (2R,3R)-2,3-dihydroxy-4-oxobutyl dihydrogen phosphate
Synon: METB N: 4-O-phosphono-D-erythrose
Synon: METB N: D-Erythrose 4 Phosphate
Synon: METB N: D-erythrose 4-(dihydrogen phosphate)
Synon: METB N: D-erythrose 4-phosphate
Synon: METB N: D-Erythrose 4-phosphate
Synon: METB N: D-Erythrose-4-phosphate sodium salt
Synon: METB N: ERYTHOSE-4-PHOSPHATE
Synon: METB N: Erythrose-4-phosphate
Synon: METB CAS: 103302-15-4
Synon: METB KEGG: C00279
Synon: METB InChI: InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1
Synon: METB InChIKey: NGHMDNPXVRFFGS-IUYQGCFVSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b3c5473f-2dec-4c4c-8158-a2824295e1a3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H44NO7PSi4
MW: 517,850
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1413
Num Peaks: 268
 70 33; 71 38; 76 30; 77 67; 78 11; 
 80 3; 82 41; 83 9; 84 63; 85 41; 
 86 25; 87 28; 88 15; 89 466; 90 40; 
 91 28; 92 4; 93 6; 94 2; 96 18; 
 97 6; 98 16; 99 40; 100 32; 101 387; 
 102 48; 103 233; 104 24; 105 58; 106 7; 
 107 10; 108 2; 109 4; 110 2; 111 11; 
 112 10; 113 31; 114 33; 115 64; 116 93; 
 117 82; 118 13; 119 39; 120 5; 121 18; 
 122 2; 123 6; 125 2; 126 18; 127 15; 
 128 21; 129 336; 130 58; 131 171; 132 33; 
 133 329; 134 44; 135 96; 136 11; 137 29; 
 138 3; 139 4; 140 12; 141 3; 142 11; 
 143 12; 144 4; 145 28; 146 7; 150 6; 
 151 29; 152 4; 153 7; 154 25; 155 9; 
 156 15; 157 4; 158 9; 159 24; 160 69; 
 161 38; 162 6; 163 29; 164 4; 165 10; 
 166 2; 167 8; 168 2; 169 2; 170 5; 
 171 1; 172 15; 173 6; 174 2; 175 3; 
 176 1; 177 7; 178 2; 179 9; 180 2; 
 181 44; 182 8; 183 18; 184 4; 185 11; 
 186 20; 187 5; 188 8; 189 15; 190 3; 
 191 33; 192 7; 193 39; 194 7; 195 62; 
 196 9; 197 15; 198 3; 199 2; 200 3; 
 201 29; 202 7; 203 5; 204 5; 205 9; 
 206 2; 207 70; 208 14; 209 16; 210 7; 
 211 326; 212 50; 213 29; 214 7; 215 3; 
 216 6; 217 76; 218 17; 219 16; 220 3; 
 221 5; 222 1; 223 2; 225 87; 226 16; 
 227 134; 228 25; 229 16; 230 6; 231 2; 
 232 2; 233 14; 234 3; 235 2; 236 1; 
 237 2; 239 1; 240 1; 241 15; 242 3; 
 243 18; 244 12; 245 4; 246 2; 249 2; 
 253 27; 254 5; 255 8; 256 4; 257 2; 
 258 1; 259 1; 260 20; 261 4; 262 2; 
 267 2; 269 16; 270 5; 271 3; 272 1; 
 275 2; 276 5; 277 1; 281 1; 283 15; 
 284 5; 285 20; 286 4; 287 2; 297 1; 
 298 17; 299 428; 300 115; 301 60; 302 11; 
 303 3; 304 1; 308 1; 309 1; 310 1; 
 313 12; 314 9; 315 71; 316 18; 317 10; 
 318 2; 319 1; 327 1; 328 11; 329 3; 
 330 2; 331 17; 332 4; 333 2; 334 1; 
 340 8; 341 130; 342 45; 343 22; 344 5; 
 345 1; 346 1; 347 2; 348 2; 349 2; 
 350 2; 351 3; 352 3; 354 2; 355 4; 
 356 66; 357 1000; 358 348; 359 184; 360 37; 
 361 10; 362 2; 363 1; 368 3; 369 3; 
 370 6; 371 4; 372 2; 373 16; 374 5; 
 375 3; 380 1; 387 5; 388 2; 389 4; 
 390 1; 396 4; 397 2; 398 2; 399 1; 
 415 2; 416 1; 443 5; 444 2; 445 1; 
 470 2; 471 1; 472 1; 486 4; 487 2; 
 502 9; 503 3; 504 2; 

Name: M000670_A190011-101-xxx_NA_655207,31_PRED_MDN35_FAME_Glutamine, N-acetyl-, DL- (3TMS)
Synon: MST N: Glutamine, N-acetyl-, DL- (3TMS)
Synon: RI: 655207,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A190011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A190011-101-xxx_
Synon: MST SEL MASS: 156|243|274|203|389
Synon: METB: M000670_DL-_correct
Synon: METB N: Glutamine, N-acetyl-
Synon: METB InChI: InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)
Synon: METB InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino, N-acyl-)
Synon: METB: M000670_L-_preferred
Synon: METB N: Glutamine, N-acetyl-
Synon: METB InChI: InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
Synon: METB InChIKey: KSMRODHGGIIXDV-YFKPBYRVSA-N
Synon: METB CLASS: Acid (Amino, N-acyl-)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/faff4e7b-c14b-4b0b-975c-35bcd9912b57.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H36N2O4Si3
MW: 404,725
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1414
Num Peaks: 195
 70 9; 71 7; 72 63; 76 32; 77 18; 
 80 8; 81 13; 82 146; 83 36; 84 25; 
 85 9; 86 10; 87 7; 88 2; 89 7; 
 90 6; 91 2; 93 2; 94 10; 95 2; 
 96 2; 97 5; 98 32; 99 21; 100 86; 
 101 56; 102 15; 103 16; 104 2; 105 3; 
 107 21; 108 26; 109 4; 110 3; 111 3; 
 112 19; 113 60; 114 98; 115 105; 116 283; 
 117 50; 118 18; 119 7; 124 4; 125 6; 
 126 86; 127 86; 128 119; 129 54; 130 28; 
 131 134; 132 129; 133 116; 134 20; 135 13; 
 136 2; 138 4; 139 17; 140 35; 141 9; 
 142 53; 143 39; 144 78; 145 14; 146 7; 
 150 16; 151 6; 152 2; 153 22; 154 93; 
 155 150; 156 1000; 157 160; 158 82; 159 13; 
 160 5; 161 4; 162 2; 163 8; 167 2; 
 168 13; 169 6; 170 123; 171 239; 172 81; 
 173 24; 174 11; 175 4; 176 2; 177 2; 
 179 4; 180 3; 181 12; 182 15; 183 67; 
 184 659; 185 101; 186 41; 187 22; 188 109; 
 189 30; 190 49; 191 13; 192 5; 193 2; 
 196 4; 197 167; 198 114; 199 33; 200 13; 
 201 4; 202 8; 203 550; 204 156; 205 114; 
 206 26; 207 12; 208 2; 209 18; 210 2; 
 213 2; 214 9; 215 26; 216 36; 217 8; 
 218 44; 219 9; 220 4; 221 2; 224 11; 
 225 34; 226 6; 227 11; 228 13; 229 36; 
 230 40; 231 9; 232 6; 233 2; 240 2; 
 242 12; 243 413; 244 95; 245 42; 246 22; 
 247 4; 255 2; 256 4; 257 6; 258 46; 
 259 10; 260 10; 261 85; 262 18; 263 9; 
 269 5; 270 7; 271 21; 272 22; 273 26; 
 274 484; 275 113; 276 47; 277 7; 278 3; 
 286 64; 287 84; 288 38; 289 14; 290 4; 
 295 2; 297 6; 299 83; 300 22; 301 10; 
 302 2; 313 2; 314 75; 315 39; 316 12; 
 317 5; 318 3; 333 12; 334 2; 345 16; 
 346 7; 347 4; 348 2; 371 2; 389 72; 
 390 24; 391 10; 392 2; 404 7; 405 2; 

Name: M000691_A190012-101-xxx_NA_652683,19_PRED_MDN35_FAME_Indole-3-ethanol, 1H- (2TMS)
Synon: MST N: Indole-3-ethanol, 1H- (2TMS)
Synon: RI: 652683,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A190012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A190012-101-xxx_
Synon: MST SEL MASS: 202|305|290|130|216
Synon: METB: M000691_NA_preferred
Synon: METB N: 1H-indole-3-ethanol
Synon: METB N: 1H-indolyl-3-ethanol
Synon: METB N: 2-(1H-indol-3-yl)ethanol
Synon: METB N: 2-(indol-3-yl)ethanol
Synon: METB N: 3-(2-Hydroxyethyl) Indole
Synon: METB N: 3-(2-hydroxyethyl)indole
Synon: METB N: 3-Indoleethanol
Synon: METB N: Indole-3-ethanol
Synon: METB N: Indole-3-ethanol, 1H-
Synon: METB N: tryptophol
Synon: METB N: 'Tryptophol'
Synon: METB CAS: 526-55-6
Synon: METB KEGG: C00955
Synon: METB InChI: InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
Synon: METB InChIKey: MBBOMCVGYCRMEA-UHFFFAOYSA-N
Synon: METB CLASS: Indole
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b5c2e53f-59bc-49fc-b987-b5d068c1adf4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H27NOSi2
MW: 305,563
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1415
Num Peaks: 271
 70 10; 72 28; 76 24; 77 30; 78 7; 
 79 4; 80 2; 81 2; 82 1; 83 5; 
 84 10; 85 6; 86 4; 87 9; 88 20; 
 89 30; 90 10; 91 13; 92 4; 93 7; 
 94 3; 95 2; 96 1; 97 1; 98 2; 
 99 3; 100 3; 101 13; 102 32; 103 44; 
 104 9; 105 17; 106 3; 107 3; 108 1; 
 109 1; 110 0; 111 1; 112 0; 113 5; 
 114 6; 115 96; 116 24; 117 29; 118 6; 
 119 13; 120 4; 121 2; 122 1; 123 0; 
 124 0; 125 0; 126 1; 127 7; 128 20; 
 129 42; 130 56; 131 25; 132 11; 133 9; 
 134 8; 135 2; 136 1; 137 0; 138 1; 
 139 1; 140 5; 141 6; 142 33; 143 44; 
 144 29; 145 85; 146 20; 150 1; 151 0; 
 152 0; 153 1; 154 7; 155 4; 156 26; 
 157 7; 158 8; 159 8; 160 14; 161 3; 
 162 2; 163 1; 164 0; 165 0; 166 0; 
 167 1; 168 2; 169 8; 170 26; 171 7; 
 172 21; 173 5; 174 8; 175 2; 176 1; 
 177 0; 178 0; 179 0; 180 1; 181 0; 
 182 5; 183 2; 184 17; 185 7; 186 28; 
 187 8; 188 4; 189 2; 190 1; 191 0; 
 192 0; 193 0; 194 0; 195 0; 196 1; 
 197 1; 198 6; 199 4; 200 33; 201 10; 
 202 1000; 203 202; 204 56; 205 7; 206 1; 
 207 0; 208 1; 209 0; 210 0; 211 0; 
 212 2; 213 3; 214 15; 215 14; 216 86; 
 217 17; 218 5; 219 1; 220 0; 221 0; 
 222 0; 223 0; 224 0; 225 0; 226 0; 
 227 0; 228 1; 229 1; 230 3; 231 1; 
 232 3; 233 1; 234 0; 235 0; 236 0; 
 238 0; 239 0; 240 0; 241 0; 242 0; 
 243 0; 244 1; 245 1; 246 1; 247 1; 
 248 1; 249 0; 250 0; 251 0; 252 0; 
 253 0; 254 0; 255 0; 256 1; 257 0; 
 258 1; 259 1; 260 1; 261 0; 262 0; 
 263 0; 264 0; 265 0; 266 0; 267 0; 
 268 0; 269 0; 270 0; 271 0; 272 1; 
 273 0; 274 1; 275 0; 276 0; 277 0; 
 278 0; 279 0; 280 0; 284 0; 286 0; 
 287 0; 288 0; 289 0; 290 22; 291 6; 
 292 2; 293 0; 294 0; 297 0; 299 0; 
 301 0; 302 0; 303 2; 304 3; 305 121; 
 306 35; 307 13; 308 2; 309 0; 310 0; 
 311 0; 312 0; 313 0; 314 0; 324 0; 
 325 0; 326 0; 327 0; 341 0; 342 0; 
 343 0; 344 0; 357 0; 358 0; 360 0; 
 373 0; 408 0; 422 0; 424 0; 427 0; 
 435 0; 438 0; 453 0; 460 0; 475 0; 
 486 0; 501 0; 511 0; 514 0; 520 0; 
 526 0; 536 0; 541 0; 544 0; 550 0; 
 556 0; 561 0; 562 0; 571 0; 572 0; 
 575 0; 577 0; 580 0; 588 0; 593 0; 
 595 0; 

Name: M000729_A190013-101-xxx_NA_684705,12_TRUE_MDN35_FAME_Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP
Synon: MST N: Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP
Synon: RI: 684705,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A190013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A190013-101-xxx_
Synon: MST SEL MASS: 190|277|338|353|179
Synon: METB: M000729_no_preferred
Synon: METB N: (4-hydroxyphenyl)pyruvic acid
Synon: METB N: (p-hydroxyphenyl)pyruvic acid
Synon: METB N: 3-(4-hydroxyphenyl)-2-oxopropanoic acid
Synon: METB N: 3-(4-hydroxyphenyl)pyruvic acid
Synon: METB N: 3-(4-HYDROXY-PHENYL)PYRUVIC ACID
Synon: METB N: 3-(p-hydroxyphenyl)-2-oxopropanoic acid
Synon: METB N: 4- Hydroxyphenylpyruvic acid
Synon: METB N: 4-hydroxy alpha-oxobenzenepropanoic acid
Synon: METB N: 4-hydroxyphenylpyruvic acid
Synon: METB N: 4-Hydroxyphenylpyruvic acid
Synon: METB N: p-Hydroxyphenylpyruvic acid
Synon: METB N: Propanoic acid, 3-(4-hydroxyphenyl)-, 2-oxo-
Synon: METB N: Pyruvate, 4-hydroxyphenyl-
Synon: METB N: Pyruvic acid, 4-hydroxyphenyl-
Synon: METB CAS: 156-39-8
Synon: METB KEGG: C01179
Synon: METB InChI: InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
Synon: METB InChIKey: KKADPXVIOXHVKN-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/163bf790-e995-46a9-8059-446172ddca0f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H27NO4Si2
MW: 353,561
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1416
Num Peaks: 113
 76 24; 77 41; 78 19; 89 192; 90 37; 
 91 44; 92 4; 93 5; 94 3; 102 7; 
 103 26; 104 19; 105 22; 106 4; 107 17; 
 108 2; 109 4; 115 12; 116 116; 117 26; 
 118 3; 119 9; 121 14; 122 2; 123 4; 
 129 4; 130 14; 131 16; 132 10; 133 17; 
 134 6; 135 71; 136 10; 137 6; 145 7; 
 146 4; 150 23; 151 9; 158 5; 159 3; 
 160 41; 162 101; 163 57; 164 19; 165 8; 
 166 2; 172 5; 174 18; 175 6; 176 7; 
 177 46; 178 7; 179 159; 180 24; 181 9; 
 188 14; 190 1000; 191 161; 192 47; 193 10; 
 194 2; 195 2; 202 3; 204 120; 205 51; 
 206 22; 207 6; 209 4; 216 3; 217 1; 
 218 6; 219 3; 220 2; 221 2; 223 10; 
 231 3; 232 60; 233 11; 234 8; 235 3; 
 236 4; 237 1; 246 4; 248 3; 251 1; 
 262 8; 263 8; 264 4; 265 6; 267 13; 
 277 311; 278 205; 279 97; 280 28; 281 7; 
 282 1; 292 1; 294 1; 295 4; 296 1; 
 307 17; 308 5; 309 2; 322 7; 323 3; 
 338 124; 339 32; 340 13; 341 2; 353 60; 
 354 16; 355 6; 356 1; 

Name: M000761_A190014-101-xxx_NA_652277,12_PRED_MDN35_FAME_Hexadecenoic acid methyl ester, 9-(Z)-, n-
Synon: MST N: Hexadecenoic acid methyl ester, 9-(Z)-, n-
Synon: RI: 652277,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A190014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A190014-101-xxx_
Synon: MST SEL MASS: 268|236|194|74|87
Synon: METB: M000761_n-_preferred
Synon: METB N: cis9hexadecanoateMeO
Synon: METB N: Hexadecenoic acid methyl ester, 9-(Z)-
Synon: METB N: Hexadecenoic acid methyl ester, 9-(Z)-, n-
Synon: METB N: palmitoleic acid ME (C16:1n9c)
Synon: METB N: Palmitoleic acid, methyl ester
Synon: METB CAS: 1120-25-8
Synon: METB InChI: InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3/b9-8-
Synon: METB InChIKey: IZFGRAGOVZCUFB-HJWRWDBZSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/75683e89-302c-4280-a15e-e1187cd75ceb.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H32O2
MW: 268,435
CAS#: 1120-25-8
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1417
Num Peaks: 167
 70 307; 71 294; 72 46; 76 14; 77 64; 
 78 33; 79 227; 80 103; 81 635; 82 471; 
 83 1000; 84 801; 85 180; 86 18; 87 857; 
 88 80; 89 7; 91 77; 92 17; 93 106; 
 94 112; 95 503; 96 837; 97 862; 98 694; 
 99 96; 100 28; 101 175; 102 12; 104 6; 
 105 43; 106 15; 107 78; 108 83; 109 284; 
 110 430; 111 407; 112 137; 113 83; 114 85; 
 115 146; 116 19; 117 7; 118 7; 119 88; 
 120 30; 121 116; 122 61; 123 379; 124 235; 
 125 200; 126 43; 127 83; 128 100; 129 92; 
 130 22; 131 7; 133 94; 134 69; 135 102; 
 136 52; 137 230; 138 203; 139 119; 140 23; 
 141 157; 142 29; 143 71; 144 10; 145 4; 
 150 23; 151 143; 152 337; 153 87; 154 18; 
 155 50; 156 7; 157 17; 158 5; 161 37; 
 162 11; 163 24; 164 9; 165 78; 166 70; 
 167 27; 168 4; 169 11; 171 20; 172 17; 
 175 25; 176 10; 177 5; 178 6; 179 49; 
 180 24; 181 10; 182 8; 184 4; 185 20; 
 186 10; 188 4; 189 18; 190 5; 191 9; 
 192 107; 193 90; 194 330; 195 74; 197 3; 
 199 2; 200 5; 201 4; 203 4; 205 7; 
 207 55; 208 33; 209 5; 211 2; 217 3; 
 218 34; 219 21; 220 3; 221 13; 225 16; 
 227 2; 232 2; 233 4; 235 20; 236 350; 
 237 270; 238 41; 239 11; 245 3; 246 3; 
 250 10; 268 53; 269 10; 272 3; 274 2; 
 276 2; 291 4; 294 3; 295 1; 300 1; 
 302 5; 303 3; 313 3; 315 1; 329 6; 
 330 1; 339 3; 360 2; 361 4; 364 2; 
 365 2; 371 2; 419 2; 449 2; 459 3; 
 470 2; 476 2; 532 2; 547 1; 550 2; 
 555 1; 559 3; 

Name: M001021_A190015-101-xxx_NA_638800,88_TRUE_MDN35_FAME_Metanephrine (3TMS)
Synon: MST N: Metanephrine (3TMS)
Synon: RI: 638800,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A190015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A190015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001021_NA_correct
Synon: METB N: 4-(1-Hydroxy-2-methylamino-ethyl)-2-methoxy-phenol
Synon: METB N: Metanephrine
Synon: METB N: METANEPHRINE
Synon: METB KEGG: C05588
Synon: METB InChI: InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3
Synon: METB InChIKey: JWJCTZKFYGDABJ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/653c81b8-4396-43e1-893d-6b77a2c301e7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H39NO3Si3
MW: 413,775
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1418
Num Peaks: 313
 70 4; 71 4; 72 13; 76 4; 77 6; 
 78 2; 79 1; 80 0; 81 1; 82 1; 
 83 3; 84 2; 85 2; 86 17; 87 4; 
 88 4; 89 15; 90 3; 91 10; 92 1; 
 93 2; 94 1; 95 1; 96 1; 97 1; 
 98 0; 99 1; 100 8; 101 5; 102 3; 
 103 5; 104 2; 105 4; 106 1; 107 1; 
 108 0; 109 1; 110 0; 111 0; 112 0; 
 113 0; 114 2; 115 5; 116 1000; 117 140; 
 118 54; 119 9; 120 2; 121 3; 122 1; 
 123 1; 124 1; 125 1; 126 1; 127 1; 
 128 1; 129 2; 130 3; 131 9; 132 3; 
 133 19; 134 4; 135 8; 136 3; 137 4; 
 138 1; 139 0; 140 0; 141 0; 142 0; 
 143 1; 144 2; 145 2; 146 5; 150 3; 
 151 4; 152 1; 153 0; 154 0; 155 0; 
 156 0; 157 0; 158 1; 159 1; 160 8; 
 161 6; 162 8; 163 10; 164 3; 165 7; 
 166 3; 167 1; 168 0; 169 0; 170 0; 
 171 0; 172 1; 173 1; 174 2; 175 3; 
 176 2; 177 11; 178 4; 179 17; 180 18; 
 181 4; 182 1; 183 0; 184 0; 185 0; 
 186 0; 187 0; 188 1; 189 2; 190 2; 
 191 4; 192 28; 193 35; 194 25; 195 7; 
 196 2; 197 0; 198 0; 199 0; 200 0; 
 201 0; 202 1; 203 1; 204 3; 205 4; 
 206 2; 207 9; 208 3; 209 13; 210 3; 
 211 1; 212 0; 213 0; 214 0; 215 0; 
 216 0; 217 0; 218 2; 219 5; 220 5; 
 221 9; 222 5; 223 23; 224 5; 225 2; 
 226 0; 227 0; 228 0; 229 0; 230 0; 
 231 0; 232 1; 233 1; 234 1; 235 2; 
 236 4; 237 6; 238 2; 239 2; 240 0; 
 241 0; 242 0; 243 0; 244 0; 245 0; 
 246 0; 247 0; 248 1; 249 1; 250 3; 
 251 11; 252 5; 253 4; 254 3; 255 1; 
 256 0; 257 0; 258 0; 259 0; 260 0; 
 261 0; 262 0; 263 1; 264 1; 265 4; 
 266 2; 267 11; 268 3; 269 1; 270 0; 
 271 0; 272 0; 273 0; 274 0; 275 0; 
 276 0; 277 0; 278 1; 279 1; 280 1; 
 281 5; 282 2; 283 1; 284 0; 285 0; 
 286 0; 287 0; 288 0; 289 0; 290 0; 
 291 0; 292 0; 293 1; 294 1; 295 2; 
 296 2; 297 90; 298 25; 299 10; 300 2; 
 301 0; 302 0; 303 0; 304 0; 305 0; 
 306 0; 307 0; 308 1; 309 1; 310 1; 
 311 0; 312 0; 313 0; 314 0; 315 0; 
 316 0; 317 0; 318 0; 319 0; 320 0; 
 321 0; 322 0; 323 1; 324 3; 325 1; 
 326 1; 327 0; 328 0; 329 0; 330 0; 
 331 0; 332 0; 333 0; 334 0; 338 0; 
 339 0; 340 0; 341 0; 342 0; 343 0; 
 344 0; 345 0; 346 0; 347 0; 348 0; 
 350 0; 351 0; 353 0; 354 0; 355 1; 
 356 0; 357 0; 358 0; 360 0; 361 0; 
 363 0; 365 0; 366 0; 367 0; 368 0; 
 369 0; 370 0; 371 0; 372 0; 379 0; 
 380 0; 381 0; 382 0; 383 1; 384 1; 
 385 0; 386 0; 395 0; 396 0; 397 1; 
 398 20; 399 8; 400 4; 401 1; 402 0; 
 403 0; 410 0; 411 0; 412 1; 413 0; 
 414 0; 415 0; 424 0; 

Name: M000263_A190016-101-xxx_NA_653802,56_PRED_MDN35_FAME_Homoserine lactone, N-octanoyl- (1TMS)
Synon: MST N: Homoserine lactone, N-octanoyl- (1TMS)
Synon: RI: 653802,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A190016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A190016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000263_DL-_correct
Synon: METB N: B000551
Synon: METB N: Homoserine lactone, N-octanoyl-
Synon: METB N: N-Capryloyl-DL-homoserine lactone
Synon: METB N: N-Octanoyl-DL-homoserine lactone
Synon: METB CAS: 106983-30-6
Synon: METB MAPMAN: N-Octanoyl-homoserine lactone
Synon: METB InChI: InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)
Synon: METB InChIKey: JKEJEOJPJVRHMQ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0ad4fcbe-0643-4a36-bb8a-a8a90cbccde8.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H29NO3Si
MW: 299,482
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1419
Num Peaks: 286
 70 64; 72 130; 76 50; 77 57; 78 9; 
 79 34; 80 76; 81 86; 82 80; 83 234; 
 84 71; 85 215; 86 85; 87 26; 88 9; 
 89 11; 90 4; 91 13; 92 5; 93 13; 
 94 79; 95 32; 96 30; 97 147; 98 69; 
 99 36; 100 132; 101 62; 102 43; 103 154; 
 104 16; 105 13; 106 5; 107 7; 108 23; 
 109 41; 110 22; 111 30; 112 94; 113 28; 
 114 40; 115 53; 116 335; 117 44; 118 19; 
 119 3; 120 4; 121 2; 122 14; 123 9; 
 124 15; 125 1000; 126 102; 127 39; 128 79; 
 129 130; 130 371; 131 74; 132 21; 133 3; 
 134 3; 135 1; 136 8; 137 5; 138 243; 
 139 62; 140 33; 141 36; 142 64; 143 51; 
 144 112; 145 18; 146 40; 150 7; 151 4; 
 152 130; 153 19; 154 49; 155 20; 156 297; 
 157 157; 158 84; 159 18; 160 8; 161 2; 
 162 2; 163 2; 164 4; 165 3; 166 37; 
 167 20; 168 31; 169 11; 170 173; 171 86; 
 172 229; 173 202; 174 33; 175 9; 176 1; 
 177 1; 178 1; 179 1; 180 27; 181 14; 
 182 13; 183 3; 184 148; 185 32; 186 11; 
 187 5; 188 2; 189 1; 190 1; 191 1; 
 192 1; 193 0; 194 8; 195 1; 196 10; 
 197 5; 198 33; 199 36; 200 39; 201 10; 
 202 3; 203 1; 204 1; 205 0; 206 0; 
 207 0; 208 5; 209 9; 210 7; 211 1; 
 212 19; 213 5; 214 10; 215 484; 216 73; 
 217 24; 218 3; 219 0; 220 0; 222 0; 
 224 0; 226 19; 227 6; 228 139; 229 28; 
 230 8; 231 1; 232 0; 233 0; 234 0; 
 236 0; 240 10; 241 2; 242 28; 243 6; 
 244 2; 245 0; 246 0; 247 0; 250 0; 
 254 1; 255 0; 256 25; 257 9; 258 3; 
 259 1; 260 0; 261 0; 262 0; 264 0; 
 267 0; 270 7; 271 2; 272 1; 273 0; 
 274 0; 275 0; 276 0; 282 0; 283 0; 
 284 38; 285 9; 286 3; 287 0; 288 0; 
 289 0; 298 1; 299 11; 300 2; 301 1; 
 305 0; 315 0; 316 0; 318 0; 319 0; 
 330 0; 331 0; 333 0; 334 0; 339 0; 
 343 0; 346 0; 348 0; 350 0; 351 0; 
 352 0; 357 0; 362 0; 364 0; 365 0; 
 366 0; 367 0; 368 0; 374 0; 376 0; 
 377 0; 389 0; 395 0; 398 0; 403 0; 
 407 0; 408 0; 409 0; 414 0; 416 0; 
 417 0; 418 0; 419 0; 423 0; 425 0; 
 426 0; 431 0; 433 0; 434 0; 439 0; 
 440 0; 441 0; 449 0; 453 0; 456 0; 
 457 0; 461 0; 462 0; 474 0; 477 0; 
 481 0; 486 0; 489 0; 490 0; 492 0; 
 497 0; 498 0; 505 0; 510 0; 511 0; 
 515 0; 516 0; 533 0; 540 0; 541 0; 
 544 0; 546 0; 549 0; 551 0; 553 0; 
 554 0; 555 0; 562 0; 563 0; 569 0; 
 575 0; 576 0; 580 0; 582 0; 584 0; 
 585 0; 588 0; 595 0; 596 0; 598 0; 
 600 0; 

Name: M000000_A190021-101-xxx_NA_656415,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 656415,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A190021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A190021-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6dd0370b-ec31-4e8e-adb4-771c074ec545.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1420
Num Peaks: 244
 70 14; 72 93; 76 29; 77 7; 79 12; 
 80 1; 83 15; 86 46; 87 32; 88 8; 
 90 173; 91 12; 92 2; 98 0; 100 3; 
 101 37; 102 61; 103 1; 104 654; 105 80; 
 106 27; 109 2; 112 2; 114 8; 115 42; 
 116 36; 117 107; 118 137; 119 760; 120 68; 
 121 25; 122 3; 131 94; 132 438; 133 368; 
 134 67; 135 41; 136 2; 144 2; 145 53; 
 146 52; 150 11; 151 8; 153 1; 159 8; 
 160 53; 161 73; 162 20; 164 7; 165 3; 
 166 2; 167 0; 173 57; 174 144; 175 50; 
 176 31; 177 40; 178 20; 179 5; 185 1; 
 187 4; 188 70; 189 246; 190 45; 191 144; 
 192 110; 193 37; 194 9; 195 1; 204 10; 
 205 78; 206 210; 207 1000; 208 177; 209 84; 
 210 2; 214 4; 217 6; 218 1; 219 10; 
 220 40; 221 96; 222 30; 223 13; 224 3; 
 225 0; 233 19; 234 21; 235 28; 236 8; 
 237 3; 245 6; 246 3; 247 13; 248 28; 
 249 13; 250 4; 251 4; 252 1; 253 1; 
 256 1; 261 17; 262 31; 263 84; 264 60; 
 265 13; 266 4; 267 3; 273 1; 276 16; 
 277 55; 278 1; 279 15; 280 1; 281 2; 
 283 2; 287 1; 289 19; 290 115; 291 25; 
 292 13; 293 2; 294 6; 299 1; 302 0; 
 303 1; 304 5; 305 10; 306 2; 307 3; 
 308 6; 309 4; 315 0; 318 0; 322 5; 
 323 3; 325 2; 327 2; 328 2; 333 0; 
 335 3; 336 25; 337 5; 338 2; 339 0; 
 340 1; 341 1; 342 1; 345 2; 349 3; 
 350 7; 351 3; 352 2; 353 9; 354 2; 
 355 1; 357 1; 359 0; 360 1; 363 1; 
 365 3; 366 9; 367 40; 368 15; 369 1; 
 370 1; 374 0; 376 0; 379 35; 380 67; 
 381 32; 382 9; 383 2; 385 0; 386 1; 
 389 1; 393 2; 394 13; 397 2; 398 1; 
 401 0; 403 0; 407 1; 411 2; 414 0; 
 419 1; 420 0; 421 2; 422 0; 423 1; 
 424 1; 425 1; 427 1; 429 0; 443 1; 
 449 1; 450 1; 460 1; 463 1; 466 1; 
 467 1; 468 1; 471 1; 472 0; 479 1; 
 484 1; 485 0; 486 1; 488 1; 491 1; 
 493 1; 494 1; 497 0; 498 0; 499 1; 
 501 2; 502 2; 504 0; 509 1; 511 2; 
 513 2; 519 2; 520 0; 522 0; 523 0; 
 524 1; 526 1; 528 1; 532 1; 538 1; 
 544 0; 550 1; 559 1; 560 0; 562 0; 
 565 0; 568 0; 572 2; 578 1; 584 1; 
 587 0; 588 0; 589 2; 592 0; 

Name: M000000_A190022-101-xxx_NA_651695,06_PRED_MDN35_FAME_Galactose_3_5TMS
Synon: MST N: Galactose_3_5TMS
Synon: RI: 651695,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A190022-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A190022-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/17441428-6e9c-4caf-84d5-561b494df795.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1421
Num Peaks: 232
 70 3; 76 4; 77 3; 78 1; 79 1; 
 81 6; 82 1; 83 1; 85 5; 86 1; 
 87 5; 88 3; 89 14; 90 1; 91 1; 
 97 2; 98 1; 99 5; 101 24; 103 92; 
 104 8; 105 6; 109 2; 111 5; 112 1; 
 113 8; 114 1; 115 8; 116 14; 117 41; 
 118 5; 119 9; 120 1; 125 1; 127 6; 
 129 115; 130 16; 131 43; 133 86; 134 9; 
 135 8; 136 1; 139 1; 141 3; 142 5; 
 143 25; 144 3; 145 10; 150 5; 151 4; 
 152 1; 153 2; 154 1; 155 11; 156 3; 
 157 19; 158 2; 159 6; 160 2; 161 8; 
 162 1; 163 8; 164 2; 167 1; 169 22; 
 170 4; 171 5; 172 1; 173 6; 175 17; 
 176 2; 177 13; 178 2; 179 1; 181 1; 
 183 3; 184 1; 185 2; 186 1; 187 5; 
 189 191; 191 789; 192 284; 193 133; 194 15; 
 195 4; 196 1; 197 1; 199 3; 200 1; 
 201 10; 204 1000; 205 544; 206 314; 207 67; 
 208 14; 209 5; 210 1; 211 1; 212 1; 
 213 3; 214 1; 215 17; 217 675; 218 281; 
 219 129; 220 25; 221 57; 222 13; 223 9; 
 224 2; 225 1; 227 5; 228 3; 229 25; 
 230 23; 231 80; 232 22; 233 28; 234 6; 
 235 3; 236 1; 237 1; 239 3; 240 1; 
 241 5; 242 11; 243 125; 244 33; 245 27; 
 246 7; 247 8; 248 2; 249 2; 251 1; 
 252 1; 254 1; 255 6; 256 2; 257 9; 
 258 2; 259 8; 260 2; 261 1; 262 1; 
 263 3; 265 50; 266 12; 267 7; 268 2; 
 269 1; 271 40; 272 10; 273 8; 274 2; 
 275 3; 276 1; 277 7; 278 6; 279 8; 
 280 2; 281 2; 283 1; 289 3; 291 128; 
 292 45; 293 24; 294 6; 295 2; 301 1; 
 303 39; 304 20; 305 204; 306 64; 307 35; 
 308 8; 309 2; 310 1; 315 4; 316 1; 
 317 83; 318 32; 319 121; 320 38; 321 27; 
 322 7; 323 2; 327 1; 329 1; 330 1; 
 331 25; 332 23; 333 27; 334 10; 335 4; 
 336 1; 343 3; 345 108; 346 37; 347 30; 
 348 8; 349 3; 351 2; 352 1; 359 4; 
 360 2; 361 59; 362 21; 363 11; 364 3; 
 365 1; 379 9; 380 3; 381 2; 393 53; 
 394 21; 395 12; 396 3; 397 1; 405 14; 
 406 6; 407 7; 408 2; 409 1; 421 1; 
 422 1; 435 87; 436 35; 437 20; 438 6; 
 439 2; 525 1; 

Name: M000040_A191001-101-xxx_NA_599322,19_TRUE_MDN35_FAME_Glucose (1MEOX) (5TMS) BP
Synon: MST N: Glucose (1MEOX) (5TMS) BP
Synon: RI: 599322,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A191001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A191001-101-xxx_
Synon: MST SEL MASS: 160|319|229|343|305
Synon: METB: M000040_D-, pyr-_preferred
Synon: METB N: D-()-Glucose
Synon: METB N: D-(+)-Glucose
Synon: METB N: Dextrose
Synon: METB N: D-Glc
Synon: METB N: D-Glcp
Synon: METB N: D-glucopyranose
Synon: METB N: D-Glucose
Synon: METB N: Glucopyranose
Synon: METB N: glucose
Synon: METB N: Glucose
Synon: METB N: Grape sugar
Synon: METB CAS: 50-99-7
Synon: METB KEGG: C00031
Synon: METB MAPMAN: glucose
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1
Synon: METB InChIKey: WQZGKKKJIJFFOK-GASJEMHNSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0a2b3536-2245-4c0e-bdbc-495766eeec67.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 24 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1424
Num Peaks: 106
 72 84; 76 27; 83 64; 86 15; 87 27; 
 88 25; 89 351; 90 31; 91 19; 97 32; 
 100 82; 101 87; 102 48; 103 965; 104 96; 
 105 105; 106 14; 113 22; 114 22; 115 36; 
 116 33; 117 413; 118 44; 119 59; 127 18; 
 128 14; 129 506; 130 81; 131 141; 132 24; 
 133 378; 134 51; 135 31; 142 13; 143 60; 
 145 22; 150 20; 154 59; 157 367; 158 62; 
 159 36; 160 654; 161 131; 162 39; 163 51; 
 169 25; 172 17; 173 19; 174 8; 175 25; 
 177 36; 178 10; 186 20; 187 11; 189 146; 
 190 46; 191 61; 192 10; 201 37; 202 10; 
 203 39; 204 130; 205 1000; 206 190; 207 103; 
 208 14; 214 26; 215 13; 216 13; 217 451; 
 218 93; 219 45; 220 14; 221 35; 229 135; 
 230 43; 231 36; 232 13; 233 67; 234 22; 
 235 40; 242 13; 243 12; 244 11; 245 13; 
 246 12; 247 9; 268 16; 274 14; 277 40; 
 278 16; 291 45; 292 20; 293 13; 300 11; 
 305 28; 306 12; 307 34; 308 9; 318 19; 
 319 893; 320 269; 321 130; 322 27; 323 13; 
 337 11; 

Name: M000043_A191002-101-xxx_NA_588777,81_PRED_MDN35_FAME_Galactose (1MEOX) (5TMS) BP
Synon: MST N: Galactose (1MEOX) (5TMS) BP
Synon: RI: 588777,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A191002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A191002-101-xxx_
Synon: MST SEL MASS: 160|319|229|343|305
Synon: METB: M000043_DL-_correct
Synon: METB N: (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: aldehydo-D-galacto-hexose
Synon: METB N: aldehydo-D-galactose
Synon: METB N: aldehydo-L-galacto-hexose
Synon: METB N: aldehydo-L-galactose
Synon: METB N: Galactose
Synon: METB KEGG: C00198
Synon: METB MAPMAN: galactose
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2
Synon: METB InChIKey: GZCGUPFRVQAUEE-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: METB: M000043_D-_preferred
Synon: METB N: (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: aldehydo-D-galacto-hexose
Synon: METB N: aldehydo-D-galactose
Synon: METB N: aldehydo-L-galacto-hexose
Synon: METB N: aldehydo-L-galactose
Synon: METB N: Galactose
Synon: METB KEGG: C00124
Synon: METB MAPMAN: galactose
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1
Synon: METB InChIKey: GZCGUPFRVQAUEE-KCDKBNATSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: METB: M000043_L-_rare
Synon: METB N: (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal
Synon: METB N: aldehydo-D-galacto-hexose
Synon: METB N: aldehydo-D-galactose
Synon: METB N: aldehydo-L-galacto-hexose
Synon: METB N: aldehydo-L-galactose
Synon: METB N: Galactose
Synon: METB CAS: 15572-79-9
Synon: METB KEGG: C00198
Synon: METB MAPMAN: galactose
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m1/s1
Synon: METB InChIKey: GZCGUPFRVQAUEE-DPYQTVNSSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1c3ad0aa-ee78-4542-93b3-aa9fdf07add1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1425
Num Peaks: 120
 76 36; 83 62; 85 48; 86 15; 87 17; 
 88 20; 89 283; 90 24; 91 15; 96 17; 
 97 23; 99 26; 100 59; 101 65; 102 39; 
 103 856; 104 88; 105 87; 106 11; 111 12; 
 113 23; 114 19; 115 24; 116 29; 117 384; 
 118 41; 119 43; 126 9; 127 19; 128 10; 
 129 439; 130 72; 131 122; 132 25; 133 281; 
 134 39; 135 22; 141 10; 142 12; 143 54; 
 144 14; 145 17; 150 26; 151 11; 154 7; 
 157 307; 158 47; 159 33; 160 379; 161 85; 
 162 23; 163 42; 164 8; 169 22; 172 15; 
 173 17; 174 10; 175 26; 177 39; 178 11; 
 182 8; 186 14; 187 9; 189 133; 190 38; 
 191 69; 192 13; 200 5; 201 32; 202 9; 
 203 23; 204 137; 205 1000; 206 192; 207 94; 
 208 16; 214 26; 215 13; 216 17; 217 588; 
 218 123; 219 56; 220 13; 221 30; 229 122; 
 230 38; 231 37; 232 14; 233 46; 234 18; 
 235 32; 236 9; 243 12; 244 13; 245 12; 
 246 13; 247 16; 259 10; 262 11; 263 6; 
 268 14; 273 11; 274 13; 275 6; 277 44; 
 278 20; 291 51; 292 20; 300 14; 305 36; 
 306 18; 307 58; 308 18; 309 11; 319 953; 
 320 325; 321 163; 322 33; 323 11; 376 14; 

Name: M000095_A191003-101-xxx_NA_586048_PRED_MDN35_FAME_Adenine (1TMS)
Synon: MST N: Adenine (1TMS)
Synon: RI: 586048
Synon: RI MDN35 FAME: PRED
Synon: MST: A191003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A191003-101-xxx_
Synon: MST SEL MASS: 192|207|165|111|135
Synon: METB: M000095_no_preferred
Synon: METB N: 6-aminopurine
Synon: METB N: 6-Aminopurine
Synon: METB N: Adenine
Synon: METB N: Purine-6-amine, 9H-
Synon: METB N: Vitamin B4
Synon: METB CAS: 73-24-5
Synon: METB KEGG: C00147
Synon: METB MAPMAN: Adenine
Synon: METB InChI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
Synon: METB InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
Synon: METB CLASS: Purine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/731cb466-92cf-42dd-8df6-46d14933b38e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C8H13N5Si
MW: 207,308
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1426
Num Peaks: 402
 70 110; 78 25; 79 53; 80 78; 81 118; 
 82 176; 83 92; 85 99; 86 44; 88 15; 
 89 12; 90 2; 91 28; 92 40; 93 63; 
 94 23; 95 54; 96 55; 97 34; 98 21; 
 99 137; 101 228; 102 27; 105 20; 106 11; 
 107 40; 108 60; 109 21; 110 92; 111 117; 
 112 24; 116 41; 117 17; 118 5; 119 36; 
 120 11; 121 19; 122 18; 123 31; 124 15; 
 125 8; 128 3; 130 4; 131 6; 132 17; 
 133 6; 134 34; 135 82; 136 17; 137 14; 
 138 59; 139 20; 142 1; 143 25; 144 4; 
 145 4; 146 2; 150 59; 151 55; 152 18; 
 153 9; 154 16; 156 2; 158 1; 159 1; 
 160 2; 161 12; 162 26; 163 9; 164 37; 
 165 309; 166 128; 167 26; 168 5; 171 3; 
 175 7; 176 23; 177 8; 178 8; 179 12; 
 181 10; 182 10; 188 2; 190 5; 191 6; 
 192 1000; 193 153; 194 39; 199 3; 200 3; 
 202 2; 203 2; 204 6; 206 39; 207 460; 
 208 78; 209 28; 213 4; 214 1; 223 1; 
 226 3; 227 1; 232 1; 233 2; 234 1; 
 235 2; 238 1; 239 1; 240 1; 241 1; 
 245 2; 247 1; 249 1; 250 1; 251 1; 
 253 2; 254 1; 260 2; 261 1; 262 1; 
 263 1; 264 6; 265 2; 267 1; 271 6; 
 272 2; 274 2; 276 1; 277 1; 278 1; 
 280 2; 282 2; 283 2; 285 2; 286 2; 
 287 1; 288 1; 289 1; 290 1; 291 1; 
 293 1; 294 2; 295 1; 296 1; 297 3; 
 298 2; 299 5; 300 2; 301 3; 302 3; 
 303 2; 304 3; 305 7; 306 3; 307 2; 
 309 2; 310 2; 311 4; 312 2; 313 2; 
 316 1; 317 2; 318 2; 319 2; 320 1; 
 321 1; 322 2; 323 1; 324 1; 325 2; 
 326 1; 327 3; 328 1; 329 2; 330 1; 
 331 1; 332 2; 334 3; 335 3; 336 3; 
 337 3; 338 2; 340 5; 341 4; 342 4; 
 343 5; 344 4; 345 4; 346 4; 347 3; 
 350 5; 351 5; 352 5; 353 5; 354 5; 
 355 4; 356 3; 357 2; 360 5; 361 4; 
 362 3; 363 3; 364 3; 365 2; 366 1; 
 369 1; 372 2; 373 2; 374 1; 376 2; 
 377 2; 378 1; 379 1; 380 2; 381 1; 
 383 1; 384 3; 385 3; 386 2; 388 1; 
 389 2; 390 2; 391 2; 392 2; 393 2; 
 394 1; 396 2; 397 2; 399 2; 400 2; 
 401 1; 402 1; 403 2; 404 2; 406 1; 
 407 2; 409 2; 410 3; 411 2; 412 2; 
 413 2; 414 3; 415 4; 416 2; 417 3; 
 418 1; 419 3; 420 2; 421 2; 422 3; 
 423 1; 426 2; 427 3; 428 3; 429 1; 
 431 2; 432 2; 433 3; 434 4; 435 2; 
 436 2; 437 2; 438 2; 439 4; 441 1; 
 442 3; 443 3; 444 2; 445 3; 446 4; 
 447 3; 448 3; 449 3; 450 2; 451 3; 
 452 3; 453 2; 454 2; 455 3; 456 3; 
 457 3; 458 3; 459 1; 461 3; 462 3; 
 463 3; 464 2; 465 1; 466 3; 467 3; 
 468 2; 470 2; 471 1; 472 2; 473 2; 
 474 1; 475 2; 476 1; 477 3; 478 2; 
 479 1; 480 2; 481 2; 482 2; 484 1; 
 485 1; 486 2; 487 2; 488 3; 489 2; 
 490 2; 492 1; 493 2; 494 1; 496 2; 
 497 3; 498 2; 499 2; 500 2; 501 1; 
 502 3; 503 2; 504 1; 505 1; 506 3; 
 507 2; 508 2; 509 2; 510 2; 511 2; 
 512 1; 513 3; 514 3; 515 2; 516 2; 
 517 1; 518 2; 519 2; 520 1; 522 2; 
 523 2; 524 2; 525 3; 526 2; 527 2; 
 528 1; 529 1; 530 3; 531 2; 532 2; 
 533 1; 534 2; 535 2; 536 2; 537 2; 
 538 1; 540 1; 542 2; 543 2; 544 2; 
 545 2; 546 1; 547 3; 548 2; 549 1; 
 551 1; 552 1; 553 1; 554 1; 555 1; 
 556 1; 557 3; 559 1; 561 1; 562 1; 
 563 1; 564 2; 565 1; 566 2; 567 2; 
 568 1; 569 2; 571 1; 573 1; 575 1; 
 576 1; 579 1; 580 1; 581 1; 582 1; 
 583 1; 584 1; 587 1; 588 1; 589 1; 
 590 1; 591 1; 592 1; 594 1; 595 1; 
 597 1; 598 1; 

Name: M000081_A191004-101-xxx_NA_638562,12_TRUE_MDN35_FAME_Tyramine (3TMS)
Synon: MST N: Tyramine (3TMS)
Synon: RI: 638562,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A191004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A191004-101-xxx_
Synon: MST SEL MASS: 174|338|86|100|264
Synon: METB: M000081_no_preferred
Synon: METB N: 4-(2-Aminoethyl)phenol hydrochloride
Synon: METB N: 4-Hydroxyphenethylamine
Synon: METB N: 4-hydroxyphenethylamine hydrochloride
Synon: METB N: Tyramine
Synon: METB N: Tyramine hydrochloride
Synon: METB N: Tyrosamine hydrochloride
Synon: METB CAS: 51-67-2
Synon: METB KEGG: C00483
Synon: METB MAPMAN: Tyramine
Synon: METB InChI: InChI=1S/C8H11NO.ClH/c9-6-5-7-1-3-8(10)4-2-7;/h1-4,10H,5-6,9H2;1H
Synon: METB InChIKey: RNISDHSYKZAWOK-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5dd39b17-ca54-4c20-bd84-fa7f88da5b69.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H35NOSi3
MW: 353,723
CAS#: NA
Comment: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1427
Num Peaks: 119
 70 9; 71 20; 72 20; 76 4; 77 14; 
 78 8; 82 4; 83 6; 84 12; 85 20; 
 86 404; 87 37; 88 17; 89 38; 90 14; 
 91 23; 92 3; 93 2; 95 3; 97 2; 
 98 2; 99 8; 100 180; 101 26; 102 25; 
 103 25; 104 7; 105 13; 106 2; 107 6; 
 109 2; 113 6; 114 5; 115 11; 116 19; 
 117 43; 118 7; 119 9; 120 2; 121 8; 
 122 2; 123 3; 125 3; 127 2; 128 6; 
 129 5; 130 45; 131 34; 132 12; 133 27; 
 134 6; 135 16; 136 3; 137 3; 142 2; 
 143 3; 144 13; 145 10; 146 7; 150 8; 
 151 7; 152 1; 158 13; 159 5; 160 5; 
 161 7; 162 12; 163 16; 164 12; 165 9; 
 166 2; 172 12; 173 7; 174 1000; 175 197; 
 176 94; 177 19; 178 4; 179 42; 180 8; 
 181 3; 188 2; 190 12; 191 6; 192 5; 
 193 11; 194 3; 195 3; 205 7; 206 3; 
 207 12; 208 4; 209 3; 217 4; 218 2; 
 219 2; 220 2; 221 4; 222 2; 223 9; 
 224 2; 232 2; 233 2; 234 2; 235 2; 
 237 4; 248 11; 249 5; 250 29; 251 8; 
 252 3; 264 27; 265 9; 266 4; 337 2; 
 338 87; 339 31; 340 14; 341 3; 

Name: M000635_A191005-101-xxx_NA_601382,12_PRED_MDN35_FAME_Idose (1MEOX) (5TMS) BP
Synon: MST N: Idose (1MEOX) (5TMS) BP
Synon: RI: 601382,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A191005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A191005-101-xxx_
Synon: MST SEL MASS: 160|319|229|343|305
Synon: METB: M000635_D-_preferred
Synon: METB N: D-Ido
Synon: METB N: D-ido-hexose
Synon: METB N: D-idose
Synon: METB N: Idose
Synon: METB CAS: 5978-95-0
Synon: METB KEGG: C00198
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1
Synon: METB InChIKey: GZCGUPFRVQAUEE-ZXXMMSQZSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6f4e926f-d7ef-47b6-a52c-91ff88ca567a.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H55NO6Si5
MW: 570,103
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1428
Num Peaks: 194
 76 25; 85 15; 86 15; 87 26; 88 25; 
 89 416; 90 35; 91 17; 92 2; 93 1; 
 94 2; 95 2; 96 16; 97 21; 98 6; 
 99 20; 100 81; 101 91; 102 42; 103 1000; 
 104 95; 105 107; 106 13; 107 4; 109 2; 
 110 2; 111 14; 112 6; 113 19; 114 21; 
 115 32; 116 34; 117 451; 118 46; 119 52; 
 120 6; 121 3; 125 3; 126 12; 127 17; 
 128 11; 129 475; 130 81; 131 134; 132 23; 
 133 349; 134 44; 135 25; 136 3; 138 2; 
 139 1; 140 3; 141 7; 142 9; 143 59; 
 144 8; 145 17; 146 6; 150 11; 151 6; 
 152 2; 153 2; 154 6; 155 3; 156 4; 
 157 286; 158 46; 159 27; 160 453; 161 96; 
 162 24; 163 41; 164 6; 165 3; 168 3; 
 169 16; 170 6; 171 4; 172 14; 173 16; 
 174 6; 175 22; 176 4; 177 31; 178 9; 
 179 5; 180 4; 181 1; 182 6; 183 3; 
 184 2; 185 4; 186 14; 187 7; 188 7; 
 189 113; 190 33; 191 50; 192 10; 193 5; 
 196 3; 197 1; 198 1; 200 4; 201 23; 
 202 7; 203 16; 204 106; 205 706; 206 142; 
 207 72; 208 8; 209 2; 210 3; 214 21; 
 215 9; 216 8; 217 383; 218 79; 219 36; 
 220 6; 221 19; 222 4; 223 2; 228 2; 
 229 79; 230 24; 231 19; 232 7; 233 31; 
 234 10; 235 22; 236 5; 237 3; 238 1; 
 240 3; 241 2; 242 6; 243 9; 244 7; 
 245 9; 246 7; 247 9; 248 3; 249 2; 
 250 1; 251 1; 252 1; 254 1; 256 3; 
 257 1; 258 1; 259 5; 260 2; 261 2; 
 262 4; 263 2; 265 3; 268 8; 269 4; 
 270 2; 273 5; 274 6; 275 2; 277 17; 
 278 7; 279 3; 291 22; 292 6; 293 2; 
 300 4; 302 2; 304 3; 305 12; 306 8; 
 307 17; 308 5; 309 2; 318 15; 319 420; 
 320 130; 321 61; 322 11; 323 2; 331 2; 
 332 2; 333 1; 337 3; 338 1; 344 1; 
 347 2; 365 3; 376 2; 432 3; 

Name: M000184_A191006-101-xxx_NA_657093_PRED_MDN35_FAME_Indole-3-acetaldehyde (1MEOX) (1TMS) BP
Synon: MST N: Indole-3-acetaldehyde (1MEOX) (1TMS) BP
Synon: RI: 657093
Synon: RI MDN35 FAME: PRED
Synon: MST: A191006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A191006-101-xxx_
Synon: MST SEL MASS: 202|260|228|213|186
Synon: METB: M000184_no_preferred
Synon: METB N: 1H-indol-3-ylacetaldehyde
Synon: METB N: 1H-Indole-3-acetaldehyde
Synon: METB N: 2-(Indol-3-yl)acetaldehyde
Synon: METB N: indol-3-ylacetaldehyde
Synon: METB N: Indole-3-acetaldehyde
Synon: METB N: Indole-3-acetaldehyde acetal
Synon: METB N: Indole-3-acetaldehyde enol
Synon: METB N: Indole-3-acetaldehyde, 1H-
Synon: METB N: Indoleacetaldehyde
Synon: METB CAS: 2591-98-2
Synon: METB KEGG: C00637
Synon: METB MAPMAN: Indole-3-acetaldehyde
Synon: METB InChI: InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
Synon: METB InChIKey: WHOOUMGHGSPMGR-UHFFFAOYSA-N
Synon: METB CLASS: Indole
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/817430eb-7a99-44cc-95f1-b50ec97502ea.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H20N2OSi
MW: 260,407
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1429
Num Peaks: 71
 76 191; 77 185; 78 57; 79 21; 84 74; 
 87 28; 89 196; 90 32; 91 36; 93 23; 
 101 153; 102 313; 103 136; 104 30; 105 42; 
 115 93; 116 33; 117 51; 119 32; 127 30; 
 128 207; 129 523; 130 401; 131 70; 132 26; 
 134 15; 142 27; 143 51; 144 44; 145 182; 
 146 48; 155 126; 156 157; 157 50; 158 21; 
 159 17; 160 43; 169 23; 170 81; 171 23; 
 172 86; 173 17; 174 13; 184 36; 185 21; 
 186 298; 187 123; 188 66; 189 12; 197 14; 
 198 19; 199 15; 200 151; 201 115; 202 1000; 
 203 200; 204 53; 213 184; 214 42; 215 35; 
 218 11; 227 159; 228 548; 229 369; 230 88; 
 231 19; 232 10; 245 22; 260 715; 261 142; 
 262 38; 

Name: M000000_A191007-101-xxx_NA_651391,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 651391,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A191007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A191007-101-xxx_
Synon: MST SEL MASS: 363|273|117|189|160
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/515e540d-42ff-42e1-b650-25ec473c323c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1430
Num Peaks: 33
 71 273; 79 348; 83 150; 84 100; 85 226; 
 89 201; 99 125; 100 100; 103 298; 113 75; 
 117 273; 127 75; 129 251; 130 75; 131 100; 
 133 226; 143 100; 155 75; 157 100; 160 125; 
 189 298; 191 75; 205 1000; 206 175; 207 125; 
 217 150; 218 50; 221 75; 244 75; 262 100; 
 273 175; 319 75; 363 50; 

Name: M000531_A191009-101-xxx_NA_643063,44_TRUE_MDN35_FAME_Erythrose-4-phosphate (1MEOX) (4TMS) MP
Synon: MST N: Erythrose-4-phosphate (1MEOX) (4TMS) MP
Synon: RI: 643063,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A191009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A191009-101-xxx_
Synon: MST SEL MASS: 357|276|260|341|502
Synon: METB: M000531_L-_rare
Synon: METB N: (2R,3R)-2,3-dihydroxy-4-oxobutyl dihydrogen phosphate
Synon: METB N: 4-O-phosphono-D-erythrose
Synon: METB N: D-Erythrose 4 Phosphate
Synon: METB N: D-erythrose 4-(dihydrogen phosphate)
Synon: METB N: D-erythrose 4-phosphate
Synon: METB N: D-Erythrose 4-phosphate
Synon: METB N: D-Erythrose-4-phosphate sodium salt
Synon: METB N: ERYTHOSE-4-PHOSPHATE
Synon: METB N: Erythrose-4-phosphate
Synon: METB KEGG: C00279
Synon: METB InChI: InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m1/s1
Synon: METB InChIKey: NGHMDNPXVRFFGS-DMTCNVIQSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000531_D-_preferred
Synon: METB N: (2R,3R)-2,3-dihydroxy-4-oxobutyl dihydrogen phosphate
Synon: METB N: 4-O-phosphono-D-erythrose
Synon: METB N: D-Erythrose 4 Phosphate
Synon: METB N: D-erythrose 4-(dihydrogen phosphate)
Synon: METB N: D-erythrose 4-phosphate
Synon: METB N: D-Erythrose 4-phosphate
Synon: METB N: D-Erythrose-4-phosphate sodium salt
Synon: METB N: ERYTHOSE-4-PHOSPHATE
Synon: METB N: Erythrose-4-phosphate
Synon: METB CAS: 103302-15-4
Synon: METB KEGG: C00279
Synon: METB InChI: InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1
Synon: METB InChIKey: NGHMDNPXVRFFGS-IUYQGCFVSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2665f816-5c52-45ed-901e-4481cf048257.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H44NO7PSi4
MW: 517,850
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1431
Num Peaks: 276
 70 19; 71 16; 76 23; 77 46; 80 8; 
 82 108; 83 14; 84 19; 85 23; 86 58; 
 87 25; 88 11; 89 191; 90 18; 91 17; 
 92 3; 93 5; 94 1; 95 2; 96 5; 
 97 6; 98 15; 99 34; 100 31; 101 344; 
 102 44; 103 119; 104 13; 105 80; 106 9; 
 107 12; 108 2; 109 4; 110 4; 111 11; 
 112 17; 113 30; 114 64; 115 56; 116 76; 
 117 48; 118 9; 119 34; 120 6; 121 18; 
 122 3; 123 8; 124 2; 125 3; 126 12; 
 127 13; 128 35; 129 217; 130 47; 131 71; 
 132 18; 133 337; 134 45; 135 84; 136 10; 
 137 24; 138 4; 139 6; 140 19; 141 6; 
 142 20; 143 18; 144 6; 145 16; 150 7; 
 151 27; 152 5; 153 8; 154 21; 155 40; 
 156 42; 157 34; 158 24; 159 8; 160 101; 
 161 20; 162 6; 163 29; 164 5; 165 10; 
 166 3; 167 8; 168 3; 169 5; 170 5; 
 171 4; 172 10; 173 6; 174 4; 175 4; 
 176 2; 177 7; 178 3; 179 11; 181 38; 
 182 7; 183 17; 184 5; 185 9; 186 73; 
 187 15; 188 38; 189 20; 190 4; 191 34; 
 192 8; 193 39; 194 9; 195 59; 196 11; 
 197 15; 198 4; 199 3; 200 4; 201 3; 
 202 3; 203 4; 204 6; 205 9; 206 3; 
 207 77; 208 16; 209 18; 210 7; 211 261; 
 212 41; 213 25; 214 13; 215 6; 216 35; 
 217 178; 218 40; 219 18; 220 3; 221 7; 
 222 2; 223 3; 225 93; 226 18; 227 41; 
 228 17; 229 38; 230 17; 231 9; 232 4; 
 233 2; 234 1; 235 1; 236 1; 237 3; 
 238 1; 239 2; 240 2; 241 14; 242 5; 
 243 23; 244 35; 245 18; 246 9; 247 2; 
 248 1; 249 1; 250 1; 253 26; 254 6; 
 255 10; 256 4; 257 4; 258 1; 260 126; 
 261 28; 262 15; 263 3; 264 1; 267 3; 
 269 19; 270 7; 271 4; 272 1; 275 1; 
 276 139; 277 31; 278 14; 279 2; 283 18; 
 284 6; 285 33; 286 8; 287 4; 295 1; 
 297 1; 298 14; 299 423; 300 141; 301 78; 
 302 15; 303 4; 307 1; 308 1; 309 1; 
 310 1; 311 1; 313 12; 314 12; 315 93; 
 316 25; 317 16; 318 3; 319 2; 324 1; 
 325 1; 326 1; 327 3; 328 20; 329 6; 
 330 3; 331 26; 332 8; 333 4; 334 1; 
 341 170; 342 54; 343 28; 344 7; 345 2; 
 346 1; 352 2; 353 2; 354 4; 355 4; 
 357 1000; 358 352; 359 207; 360 43; 361 12; 
 362 2; 363 1; 368 7; 369 3; 370 9; 
 371 4; 372 2; 373 18; 374 5; 375 3; 
 380 2; 387 22; 388 8; 389 14; 390 4; 
 391 2; 395 1; 396 6; 397 2; 398 2; 
 399 2; 415 2; 416 1; 427 2; 429 3; 
 430 1; 470 3; 471 2; 472 2; 486 6; 
 487 2; 488 1; 502 23; 503 8; 504 4; 
 505 1; 

Name: M000095_A191010-101-xxx_NA_685970,88_PRED_MDN35_FAME_Adenine (3TMS) (Derivate not found)
Synon: MST N: Adenine (3TMS) (Derivate not found)
Synon: RI: 685970,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A191010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A191010-101-xxx_
Synon: MST SEL MASS: 336|351|264|130|310
Synon: METB: M000095_no_preferred
Synon: METB N: 6-aminopurine
Synon: METB N: 6-Aminopurine
Synon: METB N: Adenine
Synon: METB N: Purine-6-amine, 9H-
Synon: METB N: Vitamin B4
Synon: METB CAS: 73-24-5
Synon: METB KEGG: C00147
Synon: METB MAPMAN: Adenine
Synon: METB InChI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
Synon: METB InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
Synon: METB CLASS: Purine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fff7226a-ab73-46c7-b203-7b3ad03c03c0.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H29N5Si3
MW: 351,671
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1432
Num Peaks: 163
 85 55; 86 29; 87 8; 89 1; 95 3; 
 97 8; 98 17; 99 57; 100 110; 101 14; 
 102 11; 103 1; 105 1; 110 2; 111 41; 
 112 9; 113 22; 114 13; 115 10; 116 20; 
 117 1; 121 2; 123 7; 124 3; 125 6; 
 126 6; 127 8; 128 3; 129 4; 130 139; 
 131 20; 132 10; 136 1; 138 28; 139 7; 
 140 14; 141 24; 142 10; 143 2; 144 2; 
 146 7; 151 2; 152 6; 153 4; 154 3; 
 155 6; 156 9; 157 17; 158 3; 159 1; 
 164 3; 165 15; 166 3; 167 29; 168 12; 
 169 3; 171 21; 172 8; 176 1; 178 1; 
 179 1; 180 7; 181 4; 182 2; 183 37; 
 184 5; 190 1; 191 4; 192 41; 193 5; 
 194 20; 195 3; 196 4; 197 2; 203 1; 
 206 32; 207 13; 208 1; 210 2; 212 1; 
 218 4; 221 33; 222 10; 223 1; 231 2; 
 232 2; 234 1; 235 1; 236 6; 237 29; 
 238 7; 239 1; 247 1; 248 63; 249 15; 
 250 5; 251 9; 252 5; 253 1; 254 2; 
 262 3; 263 12; 264 162; 265 35; 266 10; 
 272 1; 277 1; 278 53; 279 31; 280 8; 
 281 1; 286 1; 293 2; 294 1; 298 1; 
 302 1; 306 8; 307 7; 308 4; 309 62; 
 310 66; 311 22; 312 5; 320 10; 321 4; 
 322 5; 324 1; 325 3; 330 1; 334 6; 
 335 49; 336 1000; 337 340; 338 153; 339 30; 
 340 10; 341 3; 342 2; 343 1; 344 1; 
 345 5; 346 1; 348 3; 350 9; 351 51; 
 352 17; 353 8; 354 2; 358 2; 359 4; 
 361 1; 363 1; 371 3; 391 1; 392 1; 
 403 1; 444 1; 449 1; 450 1; 454 1; 
 464 2; 472 1; 482 2; 

Name: M001022_A191011-101-xxx_NA_665467,12_TRUE_MDN35_FAME_Hydantoin, 5-(4-hydroxybutyl)- (3TMS)
Synon: MST N: Hydantoin, 5-(4-hydroxybutyl)- (3TMS)
Synon: RI: 665467,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A191011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A191011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001022_NA_correct
Synon: METB N: Hydantoin, 5-(4-hydroxybutyl)-
Synon: METB InChI: InChI=1S/C7H12N2O3/c10-4-2-1-3-5-6(11)9-7(12)8-5/h5,10H,1-4H2,(H2,8,9,11,12)
Synon: METB InChIKey: SQKDMDCPJJTKKB-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6c5e73d2-c99f-43a3-8e47-08522f649d0b.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H36N2O3Si3
MW: 388,726
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1433
Num Peaks: 334
 70 84; 71 46; 72 231; 76 45; 77 38; 
 80 15; 81 9; 82 68; 83 18; 84 44; 
 85 118; 86 78; 87 92; 88 25; 89 37; 
 90 5; 91 4; 92 9; 93 7; 94 41; 
 95 11; 96 4; 97 13; 98 28; 99 82; 
 100 872; 101 156; 102 62; 103 109; 104 12; 
 105 14; 106 2; 107 2; 108 4; 109 4; 
 110 16; 111 12; 112 20; 113 34; 114 35; 
 115 217; 116 39; 117 46; 118 10; 119 24; 
 120 4; 121 2; 122 1; 123 2; 124 4; 
 125 6; 126 32; 127 17; 128 43; 129 43; 
 130 22; 131 97; 132 38; 133 176; 134 28; 
 135 17; 136 3; 137 7; 138 6; 139 5; 
 140 37; 141 33; 142 29; 143 22; 144 14; 
 145 32; 146 11; 150 12; 151 5; 152 4; 
 153 5; 154 21; 155 23; 156 48; 157 30; 
 158 60; 159 43; 160 23; 161 8; 162 3; 
 163 3; 164 1; 165 2; 166 7; 167 6; 
 168 43; 169 33; 170 15; 171 8; 172 57; 
 173 31; 174 159; 175 30; 176 16; 177 4; 
 178 1; 179 2; 180 1; 181 4; 182 13; 
 183 12; 184 67; 185 16; 186 9; 187 5; 
 188 60; 189 15; 190 7; 191 5; 192 2; 
 193 4; 194 1; 195 2; 196 2; 197 3; 
 198 5; 199 6; 200 6; 201 4; 202 8; 
 203 3; 204 2; 205 2; 206 1; 207 3; 
 208 2; 209 10; 210 3; 211 6; 212 3; 
 213 7; 214 10; 215 5; 216 6; 217 3; 
 218 1; 219 1; 220 0; 221 6; 222 2; 
 223 2; 224 2; 225 3; 226 2; 227 5; 
 228 78; 229 44; 230 20; 231 7; 232 3; 
 233 1; 234 1; 235 1; 236 1; 237 1; 
 238 1; 239 3; 240 3; 241 41; 242 21; 
 243 189; 244 220; 245 56; 246 20; 247 4; 
 248 1; 249 1; 250 1; 251 1; 252 1; 
 253 2; 254 2; 255 16; 256 33; 257 1000; 
 258 254; 259 105; 260 18; 261 4; 262 3; 
 263 1; 264 1; 265 1; 266 1; 267 2; 
 268 2; 269 5; 270 23; 271 19; 272 8; 
 273 3; 274 2; 275 1; 276 1; 277 1; 
 278 1; 279 1; 280 0; 281 4; 282 1; 
 283 21; 284 6; 285 36; 286 9; 287 5; 
 288 2; 289 1; 290 1; 291 0; 292 0; 
 293 0; 294 0; 295 0; 296 0; 297 11; 
 298 34; 299 22; 300 10; 301 10; 302 12; 
 303 6; 304 4; 305 2; 306 1; 307 1; 
 308 1; 309 1; 310 1; 311 1; 312 1; 
 313 1; 314 1; 315 11; 316 8; 317 17; 
 318 8; 319 4; 320 2; 321 1; 322 1; 
 323 1; 324 1; 325 1; 326 1; 327 1; 
 328 1; 329 7; 330 3; 331 3; 332 2; 
 333 1; 334 1; 335 1; 336 1; 337 1; 
 338 1; 339 1; 340 1; 341 1; 342 1; 
 343 2; 344 2; 345 1; 346 1; 347 1; 
 348 1; 349 1; 350 1; 351 1; 352 1; 
 353 1; 354 0; 355 0; 356 0; 357 5; 
 358 5; 359 2; 360 1; 361 0; 363 0; 
 364 0; 365 0; 366 0; 367 0; 368 0; 
 369 0; 370 0; 371 1; 372 5; 373 146; 
 374 62; 375 28; 376 7; 377 2; 378 0; 
 379 0; 380 0; 381 0; 382 0; 384 0; 
 385 0; 386 0; 387 9; 388 193; 389 71; 
 390 33; 391 8; 392 2; 393 0; 394 0; 
 395 0; 396 0; 397 0; 398 0; 399 0; 
 400 0; 411 0; 412 0; 413 0; 414 0; 
 415 0; 416 0; 417 0; 430 0; 431 0; 
 432 0; 433 0; 451 0; 469 0; 

Name: M001023_A191012-101-xxx_NA_633111,69_TRUE_MDN35_FAME_Octanoic acid, 8-amino- (3TMS)
Synon: MST N: Octanoic acid, 8-amino- (3TMS)
Synon: RI: 633111,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A191012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A191012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001023_NA_correct
Synon: METB N: 8-Amino-octanoic acid
Synon: METB N: Octanoic acid, 8-amino-
Synon: METB InChI: InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
Synon: METB InChIKey: UQXNEWQGGVUVQA-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/680b49d3-121d-4eea-ac42-11df02d0376e.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H41NO2Si3
MW: 375,770
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1434
Num Peaks: 275
 70 11; 71 11; 72 32; 76 27; 77 20; 
 78 1; 79 33; 80 5; 81 16; 82 12; 
 83 12; 84 8; 85 24; 86 361; 87 39; 
 88 27; 89 8; 90 3; 91 5; 92 1; 
 93 6; 94 3; 95 23; 96 5; 97 12; 
 98 10; 99 22; 100 226; 101 36; 102 77; 
 103 16; 104 8; 105 7; 106 1; 107 16; 
 108 2; 109 2; 110 3; 111 3; 112 19; 
 113 13; 114 15; 115 16; 116 42; 117 50; 
 118 10; 119 9; 120 3; 121 1; 122 10; 
 123 3; 124 121; 125 13; 126 9; 127 3; 
 128 20; 129 121; 130 92; 131 69; 132 23; 
 133 61; 134 10; 135 6; 136 4; 137 1; 
 138 2; 139 2; 140 10; 141 4; 142 10; 
 143 15; 144 14; 145 6; 146 61; 150 5; 
 151 2; 152 1; 153 1; 154 6; 155 2; 
 156 3; 157 3; 158 17; 159 5; 160 7; 
 161 4; 162 4; 163 1; 164 1; 165 0; 
 166 1; 167 1; 168 4; 169 3; 170 3; 
 171 1; 172 12; 173 5; 174 1000; 175 216; 
 176 104; 177 14; 178 3; 179 1; 180 2; 
 181 1; 182 1; 183 1; 184 3; 185 4; 
 186 8; 187 3; 188 4; 189 2; 190 2; 
 191 1; 192 1; 193 0; 194 1; 195 1; 
 196 55; 197 11; 198 12; 199 2; 200 12; 
 201 4; 202 3; 203 2; 204 2; 205 2; 
 206 1; 207 1; 208 0; 209 0; 210 1; 
 211 0; 212 15; 213 3; 214 2; 215 1; 
 216 2; 217 2; 218 1; 219 1; 220 1; 
 221 6; 222 2; 223 1; 224 0; 225 0; 
 226 1; 227 0; 228 4; 229 1; 230 1; 
 231 1; 232 0; 233 0; 234 0; 235 0; 
 236 0; 237 0; 238 0; 239 0; 240 1; 
 241 0; 242 1; 243 1; 244 8; 245 2; 
 246 1; 247 0; 248 1; 249 0; 250 0; 
 251 0; 252 0; 253 0; 254 0; 255 0; 
 256 0; 257 0; 258 1; 259 0; 260 0; 
 261 0; 262 0; 263 0; 264 1; 265 0; 
 266 0; 267 0; 268 0; 269 0; 270 5; 
 271 2; 272 3; 273 1; 274 1; 275 0; 
 276 0; 277 0; 278 0; 279 0; 280 0; 
 281 0; 282 0; 283 0; 284 0; 285 0; 
 286 2; 287 1; 288 1; 289 0; 290 0; 
 291 0; 292 0; 293 0; 294 0; 295 0; 
 296 0; 297 0; 298 0; 299 0; 300 1; 
 301 0; 302 6; 303 2; 304 1; 305 0; 
 306 0; 307 0; 308 0; 309 0; 310 0; 
 311 0; 312 0; 313 0; 314 0; 315 0; 
 316 0; 317 0; 318 0; 319 0; 320 0; 
 321 0; 322 0; 323 0; 324 0; 330 0; 
 336 0; 337 0; 339 0; 340 0; 344 0; 
 357 0; 358 0; 359 1; 360 61; 361 24; 
 362 11; 363 3; 364 1; 365 0; 366 0; 
 373 0; 374 1; 375 2; 376 1; 377 0; 
 378 0; 382 0; 387 0; 568 0; 572 0; 

Name: M000867_A191013-101-xxx_NA_647613,56_TRUE_MDN35_FAME_Mandelic acid, 3,4-dihydroxy- (4TMS)
Synon: MST N: Mandelic acid, 3,4-dihydroxy- (4TMS)
Synon: RI: 647613,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A191013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A191013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000867_DL-_correct
Synon: METB N: (3,4-dihydroxyphenyl)(hydroxy)acetic acid
Synon: METB N: 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid
Synon: METB N: 3,4-Dihydroxymandelate
Synon: METB N: 3,4-Dihydroxymandelate, DL-
Synon: METB N: 3,4-dihydroxymandelic acid
Synon: METB N: 3,4-Dihydroxymandelic acid
Synon: METB N: 3,4-Dihydroxymandelic acid, D-
Synon: METB N: 3,4-Dihydroxymandelic acid, L-
Synon: METB N: DL-3,4-Dihydroxymandelic acid
Synon: METB N: Mandelic acid, 3,4-dihydroxy-
Synon: METB CAS: 775-01-9
Synon: METB KEGG: C05580
Synon: METB InChI: InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)
Synon: METB InChIKey: RGHMISIYKIHAJW-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Aromatic)
Synon: METB: M000867_D-_rare
Synon: METB N: (3,4-dihydroxyphenyl)(hydroxy)acetic acid
Synon: METB N: 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid
Synon: METB N: 3,4-Dihydroxymandelate
Synon: METB N: 3,4-Dihydroxymandelate, DL-
Synon: METB N: 3,4-dihydroxymandelic acid
Synon: METB N: 3,4-Dihydroxymandelic acid
Synon: METB N: 3,4-Dihydroxymandelic acid, D-
Synon: METB N: 3,4-Dihydroxymandelic acid, L-
Synon: METB N: DL-3,4-Dihydroxymandelic acid
Synon: METB N: Mandelic acid, 3,4-dihydroxy-
Synon: METB KEGG: C05580
Synon: METB InChI: InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/t7-/m0/s1
Synon: METB InChIKey: RGHMISIYKIHAJW-ZETCQYMHSA-N
Synon: METB CLASS: Acid (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9a278979-2e89-4719-ae79-5b4b899c41cf.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C20H40O5Si4
MW: 472,871
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1435
Num Peaks: 369
 70 12; 71 13; 72 54; 76 20; 80 1; 
 81 2; 82 1; 83 14; 84 2; 85 8; 
 86 2; 87 12; 88 4; 89 15; 90 6; 
 91 45; 92 6; 93 5; 94 1; 95 4; 
 99 5; 101 6; 102 9; 103 36; 104 10; 
 105 43; 106 4; 107 7; 108 1; 109 5; 
 111 2; 113 4; 114 1; 115 34; 116 8; 
 117 48; 118 13; 119 36; 120 6; 121 12; 
 122 2; 123 3; 124 1; 128 2; 129 8; 
 130 2; 131 91; 132 16; 133 140; 134 21; 
 135 59; 136 11; 137 22; 138 3; 139 2; 
 140 2; 141 2; 142 1; 143 6; 144 2; 
 145 12; 146 6; 150 16; 151 12; 152 2; 
 153 2; 154 0; 155 1; 156 1; 157 3; 
 158 1; 159 6; 160 2; 161 22; 162 11; 
 163 21; 164 8; 165 29; 166 9; 167 5; 
 168 1; 169 1; 170 1; 171 1; 172 1; 
 173 3; 174 2; 175 10; 176 6; 177 47; 
 178 49; 179 53; 180 10; 181 10; 182 3; 
 183 2; 184 1; 185 1; 186 1; 187 2; 
 188 1; 189 7; 190 6; 191 40; 192 31; 
 193 189; 194 35; 195 25; 196 6; 197 2; 
 198 1; 199 1; 200 1; 201 1; 202 1; 
 203 4; 204 3; 205 9; 206 48; 207 47; 
 208 12; 209 21; 210 7; 211 4; 212 1; 
 213 1; 214 1; 215 1; 216 1; 217 4; 
 218 2; 219 15; 220 5; 221 28; 222 10; 
 223 31; 224 10; 225 5; 226 2; 227 1; 
 228 1; 229 1; 230 1; 231 2; 232 1; 
 233 7; 234 3; 235 21; 236 10; 237 42; 
 238 12; 239 7; 240 3; 241 2; 242 1; 
 243 1; 244 1; 245 1; 246 1; 247 3; 
 248 2; 249 14; 250 8; 251 118; 252 33; 
 253 22; 254 6; 255 3; 256 1; 257 1; 
 258 1; 259 1; 260 0; 261 1; 262 1; 
 263 5; 264 11; 265 85; 266 30; 267 208; 
 268 80; 269 31; 270 8; 271 2; 272 1; 
 273 1; 274 1; 275 1; 276 1; 277 2; 
 278 2; 279 18; 280 14; 281 138; 282 45; 
 283 20; 284 10; 285 3; 286 2; 287 1; 
 288 1; 289 1; 290 1; 291 2; 292 3; 
 293 3; 294 14; 295 158; 296 53; 297 21; 
 298 5; 300 1; 301 1; 302 1; 303 1; 
 304 1; 305 1; 306 1; 307 3; 308 2; 
 309 4; 310 3; 311 4; 312 3; 313 2; 
 314 1; 315 1; 316 1; 317 1; 318 1; 
 319 1; 320 1; 321 1; 322 1; 323 2; 
 324 3; 325 14; 326 11; 327 5; 328 2; 
 329 1; 330 1; 331 1; 332 1; 333 1; 
 334 1; 335 1; 336 1; 337 1; 338 1; 
 339 12; 340 13; 341 11; 342 6; 343 2; 
 344 1; 345 0; 346 0; 347 0; 348 0; 
 349 0; 350 1; 351 1; 352 2; 353 13; 
 354 72; 355 1000; 356 405; 357 204; 358 54; 
 359 15; 360 4; 361 2; 362 1; 363 1; 
 364 1; 365 1; 366 1; 367 2; 368 2; 
 369 4; 370 2; 371 1; 372 1; 373 1; 
 374 1; 375 1; 376 1; 377 1; 378 1; 
 379 1; 380 2; 381 6; 382 3; 383 6; 
 384 6; 385 2; 386 1; 388 0; 391 0; 
 392 0; 393 0; 394 0; 395 0; 396 0; 
 397 0; 398 0; 399 0; 400 0; 401 0; 
 404 0; 406 0; 407 0; 408 0; 409 0; 
 410 0; 412 0; 413 1; 414 0; 415 0; 
 416 0; 424 0; 425 0; 426 1; 427 2; 
 428 10; 429 127; 430 89; 431 45; 432 17; 
 433 5; 434 1; 435 0; 436 0; 437 0; 
 438 0; 439 0; 440 1; 441 1; 442 1; 
 443 1; 444 1; 445 1; 446 1; 447 1; 
 448 1; 449 1; 450 1; 451 0; 452 0; 
 454 0; 455 0; 456 4; 457 51; 458 25; 
 459 13; 460 4; 461 1; 462 0; 464 0; 
 471 2; 472 33; 473 15; 474 7; 475 2; 
 476 1; 477 0; 478 0; 501 0; 

Name: M000000_A192001-101-xxx_NA_660006,25_PRED_MDN35_FAME_NA192001 (classified unknown)
Synon: MST N: NA192001 (classified unknown)
Synon: RI: 660006,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A192001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A192001-101-xxx_
Synon: MST SEL MASS: 319|307|157|421|331
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bae60245-9c8a-4795-824f-a33506c0d784.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1436
Num Peaks: 50
 70 32; 71 105; 72 80; 76 36; 77 21; 
 83 66; 84 22; 85 70; 89 211; 97 34; 
 99 36; 101 101; 103 1000; 104 91; 105 68; 
 113 27; 115 30; 117 578; 118 51; 119 38; 
 129 346; 130 41; 131 132; 133 304; 134 42; 
 143 84; 157 273; 160 18; 175 33; 183 33; 
 189 150; 190 39; 191 112; 204 165; 205 677; 
 206 136; 207 72; 217 670; 218 144; 219 61; 
 221 39; 229 71; 231 49; 291 39; 305 33; 
 307 88; 319 605; 320 207; 321 95; 331 35; 

Name: M000009_A192002-101-xxx_NA_689828,44_TRUE_MDN35_FAME_Ferulic acid, cis- (2TMS)
Synon: MST N: Ferulic acid, cis- (2TMS)
Synon: RI: 689828,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A192002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A192002-101-xxx_
Synon: MST SEL MASS: 338|293|249|308|323
Synon: METB: M000009_Z-_preferred
Synon: METB N: 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-
Synon: METB N: 4-Hydroxy-3-methoxycinnamic acid
Synon: METB N: Cinnamic acid, 4-hydroxy-3-methoxy-, EZ-
Synon: METB N: Ferulate
Synon: METB N: Ferulic acid
Synon: METB N: Ferulic acid, cis-
Synon: METB N: Ferulic acid, EZ-
Synon: METB N: Ferulic acid, Z-
Synon: METB N: N-(2,3-Dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide
Synon: METB N: trans-4-Hydroxy-3-methoxycinnamic acid
Synon: METB KEGG: C01494
Synon: METB InChI: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3-
Synon: METB InChIKey: KSEBMYQBYZTDHS-HYXAFXHYSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: METB: M000009_EZ-_rare
Synon: METB N: 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-
Synon: METB N: 4-Hydroxy-3-methoxycinnamic acid
Synon: METB N: Cinnamic acid, 4-hydroxy-3-methoxy-, EZ-
Synon: METB N: Ferulate
Synon: METB N: Ferulic acid
Synon: METB N: Ferulic acid, cis-
Synon: METB N: Ferulic acid, EZ-
Synon: METB N: N-(2,3-Dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide
Synon: METB N: trans-4-Hydroxy-3-methoxycinnamic acid
Synon: METB CAS: 1135-24-6
Synon: METB KEGG: C01494
Synon: METB MAPMAN: Ferulate
Synon: METB InChI: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)
Synon: METB InChIKey: KSEBMYQBYZTDHS-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/da6a30cf-b861-4d40-a8f3-65eff19bbdb8.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H26O4Si2
MW: 338,547
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1437
Num Peaks: 119
 72 161; 76 288; 77 351; 78 65; 83 98; 
 87 65; 88 204; 89 652; 90 105; 91 172; 
 92 37; 93 37; 95 32; 101 55; 102 195; 
 103 156; 104 59; 105 121; 107 50; 109 43; 
 115 245; 116 102; 117 346; 118 136; 119 138; 
 120 24; 121 39; 128 29; 129 56; 130 48; 
 131 138; 132 42; 133 174; 134 35; 135 162; 
 136 28; 137 76; 139 109; 142 19; 143 49; 
 144 16; 145 290; 146 106; 150 29; 151 24; 
 154 126; 159 53; 160 273; 161 187; 162 49; 
 163 120; 164 23; 165 31; 166 29; 173 71; 
 174 36; 175 363; 176 79; 177 68; 178 23; 
 179 269; 180 54; 181 20; 187 23; 188 38; 
 189 102; 190 218; 191 353; 192 173; 193 71; 
 203 218; 204 92; 205 111; 206 39; 207 159; 
 209 106; 210 16; 218 253; 219 446; 220 99; 
 221 192; 222 70; 223 47; 232 31; 233 100; 
 234 34; 235 28; 236 18; 247 31; 248 16; 
 249 867; 250 194; 251 74; 252 11; 263 36; 
 264 55; 265 72; 266 20; 279 222; 280 69; 
 293 707; 294 215; 295 93; 296 20; 307 39; 
 308 804; 309 271; 310 94; 311 25; 322 15; 
 323 780; 324 268; 325 113; 326 28; 337 36; 
 338 1000; 339 310; 340 112; 341 92; 

Name: M000014_A192003-101-xxx_NA_616386,69_TRUE_MDN35_FAME_Lysine (4TMS)
Synon: MST N: Lysine (4TMS)
Synon: RI: 616386,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A192003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A192003-101-xxx_
Synon: MST SEL MASS: 156|174|317|230|434
Synon: METB: M000014_L-_preferred
Synon: METB N: (2S)-2,6-diaminohexanoic acid
Synon: METB N: (S)-2,6-Diaminocaproic acid
Synon: METB N: (S)-2,6-diaminohexanoic acid
Synon: METB N: (S)-alpha,epsilon-diaminocaproic acid
Synon: METB N: (S)-lysine
Synon: METB N: 2,6-Diaminohexanoate
Synon: METB N: Hexanoic acid, 2,6-diamino-
Synon: METB N: K
Synon: METB N: L-Lysin
Synon: METB N: L-lysine
Synon: METB N: L-Lysine
Synon: METB N: Lys
Synon: METB N: Lysine
Synon: METB N: Lysine acid
Synon: METB N: Lysine acid|2,6-diaminohexanoic acid
Synon: METB CAS: 56-87-1
Synon: METB KEGG: C00047
Synon: METB MAPMAN: lysine
Synon: METB InChI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
Synon: METB InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d59a5d70-1386-4012-89a8-9d8570abc064.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H46N2O2Si4
MW: 434,912
CAS#: 55429-07-7
Comment: consensus spectrum of 21 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1438
Num Peaks: 142
 70 20; 71 31; 72 44; 76 11; 77 15; 
 80 5; 81 6; 82 35; 83 11; 84 47; 
 85 33; 86 248; 87 34; 88 131; 89 18; 
 90 8; 94 9; 95 4; 96 4; 97 6; 
 98 25; 99 23; 100 274; 101 41; 102 79; 
 103 39; 104 8; 105 7; 110 8; 111 6; 
 112 65; 113 21; 114 82; 115 108; 116 39; 
 117 67; 118 12; 119 14; 124 8; 126 29; 
 127 8; 128 361; 129 69; 130 111; 131 80; 
 132 51; 133 73; 134 14; 135 6; 138 7; 
 139 5; 140 61; 141 12; 142 42; 143 14; 
 144 14; 145 8; 146 56; 150 6; 151 20; 
 152 5; 154 93; 155 35; 156 896; 157 136; 
 158 56; 159 10; 160 33; 161 10; 162 5; 
 166 12; 167 7; 168 10; 169 5; 170 10; 
 171 4; 172 37; 174 1000; 175 196; 176 91; 
 177 12; 184 9; 185 3; 186 36; 187 10; 
 188 16; 189 18; 190 7; 191 27; 192 4; 
 198 5; 200 102; 201 23; 202 41; 203 12; 
 204 9; 205 61; 212 8; 213 10; 214 42; 
 215 16; 216 19; 217 14; 218 58; 219 21; 
 220 15; 221 9; 227 5; 228 90; 229 26; 
 230 272; 231 57; 232 31; 233 7; 240 9; 
 241 10; 243 5; 244 8; 246 5; 255 7; 
 256 6; 257 3; 258 8; 259 5; 260 6; 
 272 13; 273 21; 274 9; 275 6; 317 339; 
 318 112; 319 53; 320 10; 329 31; 330 12; 
 331 5; 391 5; 419 9; 420 4; 434 36; 
 435 16; 436 8; 

Name: M000640_A192004-101-xxx_NA_640871,56_PRED_MDN35_FAME_Gulonic acid-1,4-lactone (4TMS)
Synon: MST N: Gulonic acid-1,4-lactone (4TMS)
Synon: RI: 640871,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A192004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A192004-101-xxx_
Synon: MST SEL MASS: 333|466|243|217|305
Synon: METB: M000640_L-_rare
Synon: METB N: (3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxydihydrofuran-2(3H)-one
Synon: METB N: 2,3,5,6-Tetrachlorophenyl isocyanate
Synon: METB N: gamma-Gulonolactone
Synon: METB N: Gulonic acid-1,4-lactone
Synon: METB N: Gulono-1,4-lactone, L-
Synon: METB N: L-Gulonic acid gamma-lactone
Synon: METB N: L-gulono-1,4-lactone
Synon: METB N: L-Gulono-gamma-lactone
Synon: METB N: L-Gulonolactone
Synon: METB CAS: 1128-23-0
Synon: METB KEGG: C01040
Synon: METB MAPMAN: Gulonate-gamma-lactone
Synon: METB InChI: InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
Synon: METB InChIKey: SXZYCXMUPBBULW-SKNVOMKLSA-N
Synon: METB CLASS: Acid (Hexonic, lactone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d2756eca-6b38-4add-b633-5379e88d30c1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H42O6Si4
MW: 466,865
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1439
Num Peaks: 174
 70 39; 71 116; 72 134; 76 55; 77 76; 
 79 18; 81 331; 82 21; 83 32; 85 81; 
 86 13; 87 56; 88 26; 89 120; 90 12; 
 91 12; 95 25; 96 7; 97 235; 98 22; 
 99 61; 100 10; 101 151; 102 105; 103 842; 
 104 88; 105 56; 106 6; 107 12; 111 42; 
 112 8; 113 45; 114 8; 115 74; 116 76; 
 117 359; 118 42; 119 76; 120 7; 121 6; 
 125 18; 126 6; 127 35; 128 8; 129 501; 
 130 103; 131 213; 132 39; 133 531; 134 80; 
 135 62; 136 6; 137 6; 141 19; 142 37; 
 143 163; 144 24; 145 30; 146 6; 150 32; 
 151 22; 153 37; 154 7; 155 70; 156 21; 
 157 96; 158 16; 159 22; 161 17; 163 18; 
 169 87; 170 19; 171 56; 172 8; 173 21; 
 174 6; 175 34; 176 7; 177 41; 178 7; 
 179 6; 185 8; 187 9; 189 503; 190 104; 
 191 182; 192 31; 193 48; 194 7; 195 5; 
 197 50; 198 8; 199 14; 201 22; 202 21; 
 203 55; 204 449; 205 262; 206 73; 207 48; 
 208 7; 209 5; 215 58; 216 31; 217 1000; 
 218 216; 219 333; 220 91; 221 87; 222 21; 
 223 7; 227 19; 228 5; 229 47; 230 101; 
 231 66; 232 19; 233 15; 241 6; 242 6; 
 243 304; 244 80; 245 106; 246 52; 247 21; 
 248 7; 257 12; 258 15; 259 31; 260 8; 
 261 7; 262 23; 263 7; 265 19; 266 6; 
 269 7; 271 79; 272 18; 273 13; 277 7; 
 286 5; 291 19; 292 34; 293 11; 294 5; 
 304 11; 305 130; 306 50; 307 28; 308 7; 
 317 28; 318 37; 319 36; 320 14; 331 24; 
 332 58; 333 168; 334 94; 335 77; 336 27; 
 337 8; 348 61; 349 25; 350 12; 361 93; 
 362 33; 363 29; 364 7; 451 13; 452 8; 
 466 62; 467 37; 468 17; 469 7; 

Name: M000039_A192006-101-xxx_NA_678782,75_TRUE_MDN35_FAME_Histidine (3TMS)
Synon: MST N: Histidine (3TMS)
Synon: RI: 678782,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A192006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A192006-101-xxx_
Synon: MST SEL MASS: 154|254|356|182|218
Synon: METB: M000039_L-_preferred
Synon: METB N: (S)-alpha-Amino-1H-imidazole-4-propionic acid
Synon: METB N: Histidine
Synon: METB N: L-Histidine
Synon: METB CAS: 71-00-1
Synon: METB KEGG: C00135
Synon: METB MAPMAN: Histidine
Synon: METB InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
Synon: METB InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d21fb85b-551b-43c5-8e9a-0a7c122d605d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C15H33N3O2Si3
MW: 371,698
CAS#: 17908-25-7
Comment: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1440
Num Peaks: 121
 70 16; 71 9; 72 35; 76 9; 77 18; 
 78 2; 79 9; 80 2; 81 34; 82 54; 
 83 25; 84 30; 85 15; 86 12; 87 5; 
 93 3; 95 3; 96 5; 97 4; 98 11; 
 99 4; 100 82; 101 13; 102 6; 103 6; 
 105 1; 109 2; 110 9; 111 6; 112 16; 
 113 3; 114 2; 115 4; 116 3; 117 7; 
 118 2; 119 4; 120 2; 121 1; 123 2; 
 124 3; 125 3; 126 13; 127 3; 128 4; 
 129 2; 130 11; 131 13; 132 21; 133 15; 
 134 3; 135 2; 136 1; 137 2; 138 2; 
 139 7; 140 2; 141 2; 142 1; 144 2; 
 146 1; 150 4; 151 3; 152 1; 153 44; 
 154 1000; 155 233; 156 60; 157 8; 158 3; 
 159 3; 160 3; 163 2; 165 2; 166 20; 
 167 8; 168 2; 172 1; 174 5; 180 2; 
 181 2; 182 34; 183 8; 184 3; 190 1; 
 192 2; 193 1; 194 1; 202 1; 203 3; 
 211 2; 218 55; 219 10; 220 7; 225 3; 
 226 16; 227 5; 228 2; 238 35; 239 10; 
 240 4; 241 1; 252 1; 253 2; 254 208; 
 255 50; 256 20; 257 12; 258 2; 266 8; 
 267 2; 268 1; 328 6; 329 2; 330 1; 
 338 2; 356 17; 357 6; 358 2; 371 6; 
 372 2; 

Name: M000000_A192007-101-xxx_NA_657897,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 657897,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A192007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A192007-101-xxx_
Synon: MST SEL MASS: 287|479|243|377|197
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ef6d1e11-ea22-45e5-a5a9-c420e8ccf445.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1441
Num Peaks: 92
 76 46; 77 38; 81 78; 83 22; 89 56; 
 97 83; 99 43; 101 78; 105 54; 109 49; 
 116 104; 118 37; 119 38; 125 222; 127 39; 
 129 167; 131 226; 133 431; 134 60; 135 55; 
 141 19; 143 71; 144 26; 145 22; 150 37; 
 151 19; 153 66; 155 121; 159 13; 161 19; 
 163 23; 169 89; 170 19; 171 104; 173 47; 
 181 31; 183 21; 185 21; 189 82; 190 35; 
 192 16; 193 11; 197 212; 198 29; 199 59; 
 203 34; 204 164; 207 43; 209 19; 215 29; 
 216 17; 218 95; 219 32; 221 122; 222 21; 
 225 35; 226 11; 227 19; 243 418; 244 95; 
 245 90; 246 16; 247 8; 259 39; 271 56; 
 273 22; 287 1000; 288 242; 289 103; 290 23; 
 291 24; 292 12; 299 41; 300 8; 301 12; 
 305 30; 315 13; 333 28; 334 20; 335 7; 
 345 11; 347 38; 361 205; 362 60; 377 134; 
 378 40; 389 64; 461 20; 479 107; 480 48; 
 481 30; 482 9; 

Name: M000000_A192008-101-xxx_NA_661094,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 661094,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A192008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A192008-101-xxx_
Synon: MST SEL MASS: 362|464|436|272|156
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a9b65667-eddc-42c9-acd7-9904b4dc39ca.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1442
Num Peaks: 129
 70 8; 71 17; 76 12; 77 8; 82 195; 
 83 16; 84 5; 85 36; 86 8; 87 5; 
 91 6; 95 8; 97 5; 98 8; 99 11; 
 100 34; 101 9; 102 6; 103 11; 110 121; 
 111 9; 112 23; 113 8; 114 9; 115 11; 
 116 48; 117 37; 118 5; 119 9; 126 5; 
 128 99; 129 51; 130 14; 131 76; 132 8; 
 133 121; 134 17; 135 11; 140 74; 141 12; 
 142 9; 143 11; 144 5; 145 5; 150 11; 
 151 5; 156 257; 157 67; 158 20; 159 9; 
 160 34; 161 8; 163 47; 164 6; 165 5; 
 170 6; 172 19; 174 25; 175 6; 184 28; 
 185 9; 186 8; 188 8; 189 5; 190 45; 
 191 16; 200 57; 201 8; 202 6; 203 19; 
 204 48; 206 9; 214 16; 216 20; 217 8; 
 218 6; 228 105; 229 22; 230 81; 231 25; 
 232 11; 244 87; 245 25; 246 14; 247 5; 
 256 5; 257 9; 258 12; 259 8; 260 5; 
 272 184; 273 39; 274 22; 275 42; 276 9; 
 287 5; 290 5; 302 12; 304 5; 316 5; 
 319 5; 320 6; 332 6; 333 5; 334 5; 
 346 22; 347 5; 348 43; 349 25; 350 9; 
 362 1000; 363 282; 364 144; 365 29; 366 6; 
 374 5; 377 5; 420 17; 421 6; 436 76; 
 437 28; 438 14; 439 5; 464 127; 465 43; 
 466 26; 467 6; 479 11; 480 5; 

Name: M000184_A192009-101-xxx_NA_663235,5_PRED_MDN35_FAME_Indole-3-acetaldehyde (1MEOX) (1TMS) MP
Synon: MST N: Indole-3-acetaldehyde (1MEOX) (1TMS) MP
Synon: RI: 663235,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A192009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A192009-101-xxx_
Synon: MST SEL MASS: 202|260|228|213|186
Synon: METB: M000184_no_preferred
Synon: METB N: 1H-indol-3-ylacetaldehyde
Synon: METB N: 1H-Indole-3-acetaldehyde
Synon: METB N: 2-(Indol-3-yl)acetaldehyde
Synon: METB N: indol-3-ylacetaldehyde
Synon: METB N: Indole-3-acetaldehyde
Synon: METB N: Indole-3-acetaldehyde acetal
Synon: METB N: Indole-3-acetaldehyde enol
Synon: METB N: Indole-3-acetaldehyde, 1H-
Synon: METB N: Indoleacetaldehyde
Synon: METB CAS: 2591-98-2
Synon: METB KEGG: C00637
Synon: METB MAPMAN: Indole-3-acetaldehyde
Synon: METB InChI: InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
Synon: METB InChIKey: WHOOUMGHGSPMGR-UHFFFAOYSA-N
Synon: METB CLASS: Indole
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aeb471af-8523-4c39-b735-a1cebbe5f65d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H20N2OSi
MW: 260,407
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1443
Num Peaks: 104
 70 40; 71 32; 72 106; 76 184; 77 180; 
 78 51; 79 26; 80 8; 81 6; 83 14; 
 84 75; 85 14; 86 16; 87 14; 88 25; 
 89 280; 90 40; 91 42; 92 17; 93 24; 
 94 8; 98 10; 99 12; 100 34; 101 158; 
 102 292; 103 128; 104 29; 105 45; 106 14; 
 107 9; 113 15; 114 18; 115 90; 116 28; 
 117 56; 118 17; 119 35; 120 10; 127 39; 
 128 193; 129 424; 130 354; 131 63; 132 26; 
 133 12; 134 14; 140 14; 141 15; 142 28; 
 143 49; 144 40; 145 177; 146 52; 154 22; 
 155 124; 156 141; 157 39; 158 17; 159 17; 
 160 42; 161 9; 168 9; 169 27; 170 91; 
 171 23; 172 67; 173 13; 174 12; 182 13; 
 183 8; 184 37; 185 26; 186 342; 187 89; 
 188 45; 189 9; 197 17; 198 18; 199 16; 
 200 174; 201 122; 202 1000; 203 194; 204 51; 
 205 8; 211 11; 212 16; 213 173; 214 38; 
 215 27; 216 8; 218 36; 219 8; 227 172; 
 228 547; 229 369; 230 86; 231 20; 232 13; 
 259 7; 260 721; 261 148; 262 39; 

Name: M000642_A192011-101-xxx_NA_673001,62_TRUE_MDN35_FAME_Glucuronic acid-3,6-lactone (1MEOX) (3TMS) BP
Synon: MST N: Glucuronic acid-3,6-lactone (1MEOX) (3TMS) BP
Synon: RI: 673001,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A192011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A192011-101-xxx_
Synon: MST SEL MASS: 160|334|189|217|174
Synon: METB: M000642_L-_rare
Synon: METB N: D-()-Glucurono-6,3-lactone
Synon: METB N: D-(+)-Glucuronic acid gamma-lactone
Synon: METB N: D(+)-Glucuronsäure gamma-lacton
Synon: METB N: D-Glucofuranuronic acid, gamma-lactone
Synon: METB N: D-Glucurone
Synon: METB N: D-Glucuronic acid lactone
Synon: METB N: D-Glucurono-3,6-lactone
Synon: METB N: D-glucurono-6,3-lactone
Synon: METB N: D-Glucuronolactone
Synon: METB N: Glucofuranurono-6,3-lactone
Synon: METB N: Glucurolactone
Synon: METB N: Glucurone
Synon: METB N: Glucuronic acid, gamma-lactone, D-
Synon: METB N: Glucuronic acid-3,6-lactone
Synon: METB N: Glucuronic acid-3,6-lactone, D-
Synon: METB N: Glucuronic acid-3,6-lactone, DL-
Synon: METB N: Glucuronic acid-3,6-lactone, L-
Synon: METB N: Glucuronic acid-e-lactone
Synon: METB CAS: 32449-80-2
Synon: METB KEGG: C02670
Synon: METB InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m1/s1
Synon: METB InChIKey: UYUXSRADSPPKRZ-LECHCGJUSA-N
Synon: METB CLASS: Acid (Hexuronic, lactone)
Synon: METB: M000642_DL-_correct
Synon: METB N: D-()-Glucurono-6,3-lactone
Synon: METB N: D-(+)-Glucuronic acid gamma-lactone
Synon: METB N: D(+)-Glucuronsäure gamma-lacton
Synon: METB N: D-Glucofuranuronic acid, gamma-lactone
Synon: METB N: D-Glucurone
Synon: METB N: D-Glucuronic acid lactone
Synon: METB N: D-Glucurono-3,6-lactone
Synon: METB N: D-glucurono-6,3-lactone
Synon: METB N: D-Glucuronolactone
Synon: METB N: Glucofuranurono-6,3-lactone
Synon: METB N: Glucurolactone
Synon: METB N: Glucurone
Synon: METB N: Glucuronic acid, gamma-lactone, D-
Synon: METB N: Glucuronic acid-3,6-lactone
Synon: METB N: Glucuronic acid-3,6-lactone, D-
Synon: METB N: Glucuronic acid-3,6-lactone, DL-
Synon: METB N: Glucuronic acid-3,6-lactone, L-
Synon: METB N: Glucuronic acid-e-lactone
Synon: METB KEGG: C02670
Synon: METB InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H
Synon: METB InChIKey: UYUXSRADSPPKRZ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hexuronic, lactone)
Synon: METB: M000642_D-_preferred
Synon: METB N: D-()-Glucurono-6,3-lactone
Synon: METB N: D-(+)-Glucuronic acid gamma-lactone
Synon: METB N: D(+)-Glucuronsäure gamma-lacton
Synon: METB N: D-Glucofuranuronic acid, gamma-lactone
Synon: METB N: D-Glucurone
Synon: METB N: D-Glucuronic acid lactone
Synon: METB N: D-Glucurono-3,6-lactone
Synon: METB N: D-glucurono-6,3-lactone
Synon: METB N: D-Glucuronolactone
Synon: METB N: Glucofuranurono-6,3-lactone
Synon: METB N: Glucurolactone
Synon: METB N: Glucurone
Synon: METB N: Glucuronic acid, gamma-lactone, D-
Synon: METB N: Glucuronic acid-3,6-lactone
Synon: METB N: Glucuronic acid-3,6-lactone, D-
Synon: METB N: Glucuronic acid-3,6-lactone, DL-
Synon: METB N: Glucuronic acid-3,6-lactone, L-
Synon: METB N: Glucuronic acid-e-lactone
Synon: METB CAS: 32449-92-6
Synon: METB KEGG: C02670
Synon: METB InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1
Synon: METB InChIKey: UYUXSRADSPPKRZ-SKNVOMKLSA-N
Synon: METB CLASS: Acid (Hexuronic, lactone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/75d81c1a-df6c-4662-8979-23725381c6b4.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H35NO6Si3
MW: 421,709
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1444
Num Peaks: 263
 70 33; 71 44; 72 107; 76 61; 77 51; 
 78 3; 79 7; 80 3; 81 13; 82 34; 
 83 47; 84 47; 85 44; 86 30; 87 46; 
 88 23; 89 1000; 90 86; 91 44; 92 4; 
 93 3; 94 5; 95 5; 96 8; 97 8; 
 98 12; 99 46; 100 58; 101 109; 102 94; 
 103 312; 104 34; 105 157; 106 16; 107 7; 
 108 1; 109 3; 110 10; 111 40; 112 15; 
 113 56; 114 56; 115 61; 116 79; 117 95; 
 118 13; 119 198; 120 21; 121 9; 122 2; 
 123 1; 124 3; 125 6; 126 19; 127 22; 
 128 17; 129 362; 130 119; 131 204; 132 45; 
 133 333; 134 44; 135 35; 136 6; 137 3; 
 138 3; 139 2; 140 8; 141 27; 142 52; 
 143 143; 144 30; 145 36; 146 33; 150 14; 
 151 11; 152 7; 153 2; 154 9; 155 7; 
 156 11; 157 66; 158 24; 159 28; 160 638; 
 161 94; 162 31; 163 51; 164 8; 165 5; 
 166 3; 167 2; 168 11; 169 7; 170 20; 
 171 8; 172 24; 173 31; 174 56; 175 14; 
 176 4; 177 10; 178 3; 179 1; 180 0; 
 181 0; 182 9; 183 5; 184 6; 185 18; 
 186 13; 187 20; 188 9; 189 452; 190 84; 
 191 70; 192 10; 193 13; 194 5; 195 1; 
 196 1; 197 1; 198 4; 199 10; 200 6; 
 201 9; 202 68; 203 44; 204 189; 205 68; 
 206 21; 207 7; 208 2; 209 0; 210 1; 
 211 0; 212 2; 213 2; 214 31; 215 12; 
 216 51; 217 454; 218 99; 219 51; 220 16; 
 221 9; 222 3; 223 3; 224 1; 225 0; 
 226 2; 227 1; 228 17; 229 8; 230 34; 
 231 43; 232 12; 233 34; 234 8; 235 4; 
 236 1; 238 0; 240 9; 241 3; 242 7; 
 243 9; 244 26; 245 49; 246 27; 247 22; 
 248 7; 249 3; 250 1; 254 0; 256 39; 
 257 21; 258 8; 259 4; 260 3; 261 13; 
 262 20; 263 6; 264 3; 265 1; 272 19; 
 273 7; 274 68; 275 23; 276 8; 277 3; 
 278 2; 279 1; 280 1; 282 0; 284 1; 
 287 7; 288 10; 289 41; 290 11; 291 18; 
 292 6; 294 1; 295 1; 296 1; 298 0; 
 299 0; 300 1; 303 1; 304 1; 305 8; 
 306 3; 307 2; 308 0; 309 0; 310 1; 
 316 4; 317 1; 318 5; 319 7; 320 4; 
 321 8; 322 2; 323 1; 324 0; 325 0; 
 328 1; 330 1; 331 1; 332 1; 334 33; 
 335 11; 336 5; 337 1; 344 1; 345 0; 
 346 1; 347 5; 348 1; 349 0; 360 1; 
 361 3; 362 3; 363 1; 364 1; 374 6; 
 375 2; 376 1; 378 0; 379 1; 380 0; 
 389 0; 390 3; 391 1; 392 0; 398 0; 
 406 1; 407 0; 420 0; 421 7; 422 3; 
 423 1; 424 0; 566 0; 

Name: M000000_A192013-101-xxx_NA_658590_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 658590
Synon: RI MDN35 FAME: PRED
Synon: MST: A192013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A192013-101-xxx_
Synon: MST SEL MASS: 363|273|117|189|160
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f2766302-eb76-4e8e-ad8c-1ad5b162193c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1445
Num Peaks: 38
 79 173; 83 58; 89 135; 100 58; 101 58; 
 103 210; 115 39; 117 249; 129 193; 130 58; 
 131 77; 133 154; 143 58; 157 210; 158 39; 
 160 116; 161 39; 163 39; 174 96; 175 39; 
 189 249; 190 39; 191 39; 200 39; 205 1000; 
 206 154; 207 96; 217 58; 221 39; 231 39; 
 242 39; 245 58; 259 39; 272 39; 273 173; 
 274 39; 363 58; 390 19; 

Name: M000000_A192014-101-xxx_NA_657677,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 657677,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A192014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A192014-101-xxx_
Synon: MST SEL MASS: 242|389|143|316|298
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6bce02c2-b21d-4f27-b14d-95049854bd8c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1446
Num Peaks: 39
 89 252; 99 84; 101 84; 103 454; 127 84; 
 133 126; 143 538; 144 42; 157 42; 172 126; 
 173 84; 174 84; 207 84; 212 42; 215 42; 
 226 126; 227 42; 242 1000; 243 210; 245 84; 
 257 126; 272 84; 285 42; 298 294; 299 84; 
 300 42; 315 84; 316 454; 330 84; 338 42; 
 345 84; 347 42; 358 42; 388 84; 389 454; 
 390 168; 391 84; 404 42; 419 42; 

Name: M000000_A192017-101-xxx_NA_660245,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 660245,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A192017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A192017-101-xxx_
Synon: MST SEL MASS: 154|160|116|275|254
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/81b08157-8405-49e0-a108-8c4c4d1e1118.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1447
Num Peaks: 38
 100 271; 102 54; 116 946; 117 163; 118 54; 
 129 54; 130 54; 131 81; 132 81; 133 108; 
 141 54; 144 81; 154 675; 155 136; 156 54; 
 160 1000; 161 108; 162 27; 174 54; 186 27; 
 188 54; 189 54; 190 27; 216 54; 218 54; 
 232 108; 244 108; 245 27; 254 136; 255 27; 
 258 27; 259 27; 275 217; 276 54; 287 54; 
 333 81; 377 81; 392 27; 

Name: M000000_A192018-101-xxx_NA_657635,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 657635,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A192018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A192018-101-xxx_
Synon: MST SEL MASS: 244|389|205|117|89
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1cb9eb7f-effa-470f-ad7f-2ebe548da2a1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1448
Num Peaks: 41
 71 212; 83 132; 84 106; 88 79; 89 365; 
 99 106; 100 106; 116 79; 117 921; 118 132; 
 119 79; 126 79; 128 132; 131 286; 133 212; 
 134 79; 141 106; 144 53; 157 53; 159 53; 
 174 53; 189 79; 190 53; 193 79; 197 53; 
 204 79; 205 365; 207 185; 208 106; 220 53; 
 230 79; 234 79; 244 1000; 245 106; 246 53; 
 247 53; 271 53; 273 106; 275 106; 281 53; 
 358 53; 

Name: M000688_A192019-101-xxx_NA_659366,94_PRED_MDN35_FAME_Glucose, 2-amino-2-deoxy- (4TMS) BP
Synon: MST N: Glucose, 2-amino-2-deoxy- (4TMS) BP
Synon: RI: 659366,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A192019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A192019-101-xxx_
Synon: MST SEL MASS: 131|204|144|232|116
Synon: METB: M000688_DL-_correct
Synon: METB N: 3-Amino-6-hydroxymethyl-tetrahydro-pyran-2,4,5-triol
Synon: METB N: Glucose, 2-amino-2-deoxy-
Synon: METB KEGG: C00329
Synon: METB InChI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2
Synon: METB InChIKey: MSWZFWKMSRAUBD-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine)
Synon: METB: M000688_D-_preferred
Synon: METB N: 3-Amino-6-hydroxymethyl-tetrahydro-pyran-2,4,5-triol
Synon: METB N: Glucose, 2-amino-2-deoxy-
Synon: METB CAS: 3416-24-8
Synon: METB KEGG: C00329
Synon: METB InChI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2?,3?,4-,5?,6-/m0/s1
Synon: METB InChIKey: MSWZFWKMSRAUBD-GQNBSWLHSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/59676428-f137-46f8-9dac-d27844fba6e7.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H48N2O5Si4
MW: 496,937
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1449
Num Peaks: 63
 70 11; 76 14; 77 8; 80 20; 81 4; 
 82 3; 87 6; 88 8; 89 17; 90 6; 
 100 29; 101 14; 103 63; 104 7; 108 7; 
 114 7; 115 17; 116 53; 117 44; 118 14; 
 119 6; 128 26; 129 32; 131 1000; 132 111; 
 133 65; 134 7; 135 4; 140 4; 142 7; 
 144 89; 145 17; 156 10; 158 4; 159 4; 
 168 7; 169 6; 170 6; 182 4; 189 15; 
 191 44; 192 7; 193 3; 198 4; 203 5; 
 204 62; 205 18; 206 6; 215 2; 217 38; 
 218 12; 219 4; 220 2; 229 3; 230 5; 
 232 9; 233 3; 246 3; 259 5; 272 7; 
 320 4; 362 6; 452 3; 

Name: M000000_A192020-101-xxx_NA_661475,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 661475,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A192020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A192020-101-xxx_
Synon: MST SEL MASS: 200|389|506|227|203
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3a0e38c8-b521-4ab8-ab6a-47c6476e6e5d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1450
Num Peaks: 41
 100 84; 112 140; 117 56; 126 223; 128 196; 
 129 56; 130 84; 131 140; 133 168; 139 84; 
 154 84; 155 56; 156 84; 172 112; 174 84; 
 188 112; 200 1000; 201 196; 203 749; 204 196; 
 205 112; 214 56; 216 112; 217 56; 227 302; 
 228 112; 229 56; 232 223; 260 196; 261 56; 
 288 84; 299 56; 301 56; 317 56; 389 553; 
 390 196; 391 112; 491 28; 506 112; 507 56; 
 508 28; 

Name: M000000_A192021-101-xxx_NA_622201,5_TRUE_MDN35_FAME_Arabinoheptulosonic acid enol, 3-deoxy- (5TMS) MP
Synon: MST N: Arabinoheptulosonic acid enol, 3-deoxy- (5TMS) MP
Synon: RI: 622201,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A192021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A192021-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0bba2b56-14c4-4e1f-a14a-0d0841a5c583.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H52O7Si5
MW: 569,072
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1451
Num Peaks: 397
 70 46; 71 39; 72 261; 76 97; 77 128; 
 78 14; 79 32; 80 7; 81 228; 82 19; 
 83 57; 84 12; 85 54; 86 16; 88 20; 
 89 279; 90 26; 91 20; 92 6; 93 17; 
 94 7; 95 23; 96 4; 97 14; 98 8; 
 99 74; 100 14; 101 288; 102 56; 103 574; 
 104 58; 105 52; 106 6; 107 7; 108 5; 
 109 366; 110 27; 111 57; 112 9; 113 86; 
 114 16; 115 127; 116 92; 117 1000; 118 104; 
 119 106; 120 12; 121 8; 122 1; 123 7; 
 124 2; 125 17; 126 6; 127 66; 128 20; 
 129 471; 130 82; 131 366; 132 64; 133 650; 
 134 93; 135 68; 136 8; 137 16; 138 2; 
 139 71; 140 12; 141 33; 142 19; 143 257; 
 144 34; 145 44; 146 14; 150 48; 151 27; 
 152 4; 153 46; 154 18; 155 411; 156 70; 
 157 191; 158 25; 159 41; 160 7; 161 37; 
 162 9; 163 58; 164 10; 165 8; 166 2; 
 167 10; 168 3; 169 44; 170 9; 171 29; 
 172 7; 173 28; 174 10; 175 45; 176 10; 
 177 39; 178 7; 179 6; 180 2; 181 40; 
 182 8; 183 40; 184 7; 185 13; 186 4; 
 187 11; 188 4; 189 298; 190 73; 191 476; 
 192 89; 193 66; 194 11; 195 6; 196 2; 
 197 16; 198 5; 199 68; 200 12; 201 28; 
 202 9; 203 120; 204 632; 205 190; 206 67; 
 207 64; 208 14; 209 14; 210 3; 211 8; 
 212 2; 213 6; 214 2; 215 32; 216 12; 
 217 416; 218 150; 219 75; 220 20; 221 101; 
 222 24; 223 15; 224 4; 225 3; 226 1; 
 227 123; 228 31; 229 53; 230 18; 231 83; 
 232 19; 233 114; 234 24; 235 15; 236 3; 
 237 3; 238 1; 239 14; 240 5; 241 5; 
 242 4; 243 485; 244 129; 245 136; 246 29; 
 247 21; 248 5; 249 5; 250 2; 251 1; 
 252 1; 253 1; 254 1; 255 29; 256 9; 
 257 61; 258 15; 259 16; 260 4; 261 6; 
 262 2; 263 8; 264 3; 265 16; 266 4; 
 267 2; 268 0; 269 1; 270 1; 271 482; 
 272 117; 273 67; 274 13; 275 7; 276 2; 
 277 2; 278 2; 279 3; 280 1; 281 1; 
 283 5; 284 1; 285 25; 286 6; 287 3; 
 288 1; 289 6; 290 3; 291 20; 292 9; 
 293 7; 294 2; 295 1; 297 0; 299 22; 
 300 5; 301 6; 302 2; 303 6; 304 4; 
 305 47; 306 18; 307 29; 308 9; 309 7; 
 310 2; 311 1; 312 1; 313 1; 314 1; 
 315 1; 316 1; 317 42; 318 21; 319 35; 
 320 12; 321 6; 322 2; 323 1; 324 1; 
 325 1; 326 0; 327 1; 328 1; 329 3; 
 330 2; 331 37; 332 14; 333 18; 334 9; 
 335 10; 336 3; 337 2; 338 1; 339 1; 
 340 0; 341 1; 342 0; 343 2; 344 2; 
 345 49; 346 18; 347 38; 348 12; 349 5; 
 350 1; 351 0; 352 0; 353 0; 354 0; 
 355 1; 356 0; 357 0; 358 0; 359 3; 
 360 5; 361 137; 362 48; 363 27; 364 8; 
 365 3; 366 1; 367 0; 368 0; 369 0; 
 370 0; 371 2; 372 2; 373 21; 374 8; 
 375 7; 376 2; 377 2; 378 1; 379 2; 
 380 1; 381 3; 382 1; 383 0; 384 0; 
 385 0; 386 0; 387 0; 388 0; 389 1; 
 390 0; 391 1; 392 0; 393 1; 394 1; 
 395 0; 396 0; 397 0; 398 1; 399 1; 
 400 1; 401 1; 402 1; 403 1; 404 1; 
 405 2; 406 1; 407 1; 408 1; 409 0; 
 410 1; 411 0; 412 0; 413 0; 414 0; 
 415 0; 416 1; 417 1; 418 1; 419 1; 
 420 1; 421 8; 422 5; 423 3; 424 1; 
 425 0; 426 0; 428 0; 429 0; 430 0; 
 432 0; 433 1; 434 1; 435 5; 436 2; 
 437 2; 438 1; 439 0; 440 0; 445 0; 
 448 0; 449 1; 450 23; 451 298; 452 145; 
 453 75; 454 23; 455 7; 456 1; 457 0; 
 459 0; 461 0; 462 0; 463 4; 464 2; 
 465 1; 466 0; 467 0; 475 0; 478 0; 
 493 0; 517 0; 525 2; 526 2; 527 1; 
 528 0; 529 0; 536 0; 543 0; 545 0; 
 551 0; 552 4; 553 22; 554 16; 555 9; 
 556 4; 557 1; 

Name: M001024_A192022-101-xxx_NA_639189,81_TRUE_MDN35_FAME_Cyclohexene-1,2,3,4-tetrol epoxide, (1alpha,2beta,3alpha,4beta)- (4TMS)
Synon: MST N: Cyclohexene-1,2,3,4-tetrol epoxide, (1alpha,2beta,3alpha,4beta)- (4TMS)
Synon: RI: 639189,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A192022-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A192022-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001024_NA_correct
Synon: METB N: Cyclohexene-1,2,3,4-tetrol epoxide, (1alpha,2beta,3alpha,4beta)
Synon: METB InChI: InChI=1S/C6H10O5/c7-3-1-2-5(9)6(10,11-5)4(3)8/h3-4,7-10H,1-2H2/t3-,4+,5+,6+/m0/s1
Synon: METB InChIKey: ZQMDKSRPCMKUTH-SLPGGIOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4c4c90a2-0204-4587-89ae-a73edcd065c5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H42O5Si4
MW: 450,865
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1452
Num Peaks: 246
 70 40; 71 55; 72 181; 76 124; 77 165; 
 78 25; 79 41; 80 10; 81 602; 82 50; 
 83 56; 84 15; 85 81; 86 15; 87 89; 
 88 16; 89 47; 90 7; 91 19; 92 7; 
 93 10; 94 18; 95 25; 96 12; 97 30; 
 98 15; 99 98; 100 22; 101 206; 102 62; 
 103 507; 104 62; 105 76; 106 7; 107 11; 
 108 10; 109 177; 110 14; 111 158; 112 25; 
 113 285; 114 39; 115 107; 116 275; 117 181; 
 118 37; 119 84; 120 12; 121 11; 122 2; 
 123 4; 124 3; 125 21; 126 12; 127 76; 
 128 25; 129 978; 130 128; 131 392; 132 60; 
 133 904; 134 125; 135 100; 136 14; 137 15; 
 138 2; 139 18; 140 7; 141 33; 142 232; 
 143 479; 144 79; 145 53; 146 13; 150 61; 
 151 45; 152 17; 153 105; 154 29; 155 177; 
 156 55; 157 195; 158 30; 159 34; 160 5; 
 161 22; 162 6; 163 23; 164 5; 165 7; 
 166 6; 167 10; 168 20; 169 172; 170 68; 
 171 26; 172 6; 173 27; 174 6; 175 169; 
 176 28; 177 50; 178 11; 179 8; 180 4; 
 181 24; 182 10; 183 35; 184 8; 185 20; 
 186 6; 187 23; 188 6; 189 112; 190 608; 
 191 851; 192 204; 193 85; 194 12; 195 5; 
 196 2; 197 4; 198 4; 199 4; 200 3; 
 201 25; 202 6; 203 183; 204 237; 205 85; 
 206 28; 207 33; 208 8; 209 4; 210 3; 
 211 7; 212 1; 213 8; 215 35; 216 16; 
 217 1000; 218 238; 219 105; 220 18; 221 116; 
 222 32; 223 20; 224 4; 225 4; 226 4; 
 227 15; 228 2; 229 16; 230 133; 231 135; 
 232 40; 233 19; 234 5; 235 3; 238 1; 
 239 11; 241 16; 242 44; 243 148; 244 49; 
 245 45; 246 92; 247 23; 248 10; 249 4; 
 255 49; 256 9; 257 29; 258 7; 259 6; 
 260 2; 261 1; 262 1; 263 3; 264 2; 
 265 13; 267 3; 270 40; 271 26; 272 6; 
 273 3; 274 2; 275 1; 288 1; 290 1; 
 291 12; 292 9; 293 6; 294 1; 296 1; 
 298 0; 299 1; 301 1; 302 0; 303 6; 
 304 17; 305 107; 306 129; 307 52; 308 20; 
 309 6; 310 2; 317 56; 318 30; 319 15; 
 320 3; 321 1; 322 1; 323 0; 325 1; 
 329 2; 331 39; 333 28; 334 12; 336 2; 
 337 0; 346 7; 347 4; 348 2; 361 4; 
 362 3; 364 1; 366 0; 380 1; 384 0; 
 387 0; 396 0; 403 1; 404 0; 411 0; 
 418 1; 419 0; 421 0; 422 0; 429 0; 
 437 0; 476 0; 496 0; 522 0; 531 0; 
 557 0; 

Name: M000000_A192023-101-xxx_NA_665124,31_PRED_MDN35_FAME_D192781
Synon: MST N: D192781
Synon: RI: 665124,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A192023-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A192023-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d29e7fd4-ec77-4776-b354-4541dd140131.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1453
Num Peaks: 144
 70 36; 71 80; 72 91; 76 26; 77 19; 
 78 6; 81 5; 82 50; 83 13; 84 470; 
 85 75; 86 22; 87 36; 88 25; 89 843; 
 90 45; 91 23; 94 6; 96 9; 98 16; 
 99 17; 100 112; 101 263; 102 44; 103 1000; 
 104 82; 105 71; 110 15; 111 14; 112 9; 
 113 28; 114 295; 115 68; 116 106; 117 817; 
 118 65; 119 63; 124 6; 126 36; 127 30; 
 128 48; 129 499; 130 128; 131 227; 132 21; 
 133 481; 134 41; 138 12; 141 5; 142 75; 
 143 848; 144 110; 145 42; 146 5; 152 6; 
 154 38; 155 30; 156 40; 157 26; 158 62; 
 159 27; 160 118; 161 34; 163 122; 165 6; 
 166 6; 168 52; 169 24; 170 117; 171 81; 
 172 21; 173 28; 174 36; 175 107; 177 14; 
 180 20; 182 18; 184 15; 186 6; 188 102; 
 189 501; 190 85; 191 128; 196 14; 198 18; 
 199 9; 200 78; 201 15; 202 13; 203 188; 
 204 85; 205 442; 206 80; 207 33; 214 41; 
 216 5; 217 150; 218 11; 219 193; 220 26; 
 221 90; 222 21; 227 11; 228 82; 229 19; 
 230 40; 231 105; 232 6; 242 15; 244 14; 
 245 19; 255 14; 256 90; 257 19; 258 52; 
 259 191; 260 41; 261 8; 263 11; 270 14; 
 271 19; 272 105; 273 43; 274 11; 275 9; 
 286 25; 287 51; 288 70; 289 156; 290 21; 
 302 14; 311 12; 312 76; 313 17; 317 17; 
 318 56; 319 10; 330 29; 343 9; 344 9; 
 377 71; 378 9; 402 12; 418 6; 

Name: M000055_A193001-101-xxx_NA_588470,44_TRUE_MDN35_FAME_Sorbitol (6TMS)
Synon: MST N: Sorbitol (6TMS)
Synon: RI: 588470,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A193001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193001-101-xxx_
Synon: MST SEL MASS: 319|307|157|217|331
Synon: METB: M000055_D-_preferred
Synon: METB N: (-)-sorbitol
Synon: METB N: (2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
Synon: METB N: ALEXITOL SODIUM
Synon: METB N: D-(-)-sorbitol
Synon: METB N: D-glucitol
Synon: METB N: D-Glucitol
Synon: METB N: D-Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: D-Sorbit
Synon: METB N: D-Sorbitol
Synon: METB N: D-SORBITOL
Synon: METB N: Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: Hexane-1,2,3,4,5,6-hexaol(mannitol)
Synon: METB N: L-Gulitol
Synon: METB N: Sorbitol
Synon: METB CAS: 50-70-4
Synon: METB KEGG: C00031
Synon: METB MAPMAN: sorbitol
Synon: METB InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
Synon: METB InChIKey: FBPFZTCFMRRESA-JGWLITMVSA-N
Synon: METB CLASS: Polyol (Hexitol)
Synon: METB: M000055_DL-_correct
Synon: METB N: (-)-sorbitol
Synon: METB N: (2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
Synon: METB N: ALEXITOL SODIUM
Synon: METB N: D-(-)-sorbitol
Synon: METB N: D-glucitol
Synon: METB N: D-Glucitol
Synon: METB N: D-Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: D-Sorbit
Synon: METB N: D-Sorbitol
Synon: METB N: D-SORBITOL
Synon: METB N: Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: Hexane-1,2,3,4,5,6-hexaol(mannitol)
Synon: METB N: L-Gulitol
Synon: METB N: Sorbitol
Synon: METB KEGG: C00031
Synon: METB MAPMAN: sorbitol
Synon: METB InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2
Synon: METB InChIKey: FBPFZTCFMRRESA-UHFFFAOYSA-N
Synon: METB CLASS: Polyol (Hexitol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e389dac3-63e3-46f5-8485-efbe792e0f8d.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C24H62O6Si6
MW: 615,259
CAS#: NA
Comment: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1458
Num Peaks: 123
 70 10; 71 13; 72 82; 76 23; 81 16; 
 83 49; 85 15; 87 31; 88 22; 89 123; 
 90 11; 91 19; 97 29; 99 15; 101 99; 
 102 21; 103 1000; 104 95; 105 49; 111 12; 
 113 23; 115 27; 116 38; 117 505; 118 54; 
 119 41; 127 12; 129 368; 130 55; 131 124; 
 132 20; 133 257; 134 38; 135 27; 141 10; 
 142 6; 143 77; 144 8; 145 20; 150 19; 
 151 8; 155 20; 157 299; 158 45; 159 27; 
 161 14; 163 29; 164 5; 169 22; 173 5; 
 175 40; 176 8; 177 22; 183 42; 184 7; 
 185 5; 189 188; 190 52; 191 165; 192 32; 
 193 17; 201 7; 202 16; 203 26; 204 204; 
 205 876; 206 178; 207 98; 208 14; 215 9; 
 217 921; 218 228; 219 93; 220 19; 221 54; 
 222 12; 223 7; 229 108; 230 37; 231 96; 
 232 24; 233 20; 239 6; 243 12; 247 29; 
 255 42; 256 11; 257 16; 259 29; 260 7; 
 265 15; 277 56; 278 27; 279 13; 280 6; 
 291 37; 292 13; 293 6; 305 48; 306 26; 
 307 168; 308 52; 309 23; 317 6; 318 26; 
 319 820; 320 257; 321 124; 322 27; 323 6; 
 329 6; 331 63; 332 20; 333 12; 345 46; 
 346 16; 347 9; 409 9; 419 19; 420 9; 
 421 31; 422 13; 423 6; 

Name: M000687_A193002-101-xxx_NA_583180,75_TRUE_MDN35_FAME_Mannitol (6TMS)
Synon: MST N: Mannitol (6TMS)
Synon: RI: 583180,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A193002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193002-101-xxx_
Synon: MST SEL MASS: 319|307|157|217|331
Synon: METB: M000687_L-_rare
Synon: METB N: (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexaol
Synon: METB N: (2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
Synon: METB N: ALEXITOL SODIUM
Synon: METB N: D-(-)-Mannitol
Synon: METB N: D-Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: D-mannitol
Synon: METB N: D-Mannitol
Synon: METB N: Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: Hexane-1,2,3,4,5,6-hexaol(mannitol)
Synon: METB N: L-mannitol
Synon: METB N: Mannite
Synon: METB N: Mannitol
Synon: METB N: Osmitrol
Synon: METB KEGG: C00031
Synon: METB MAPMAN: mannitol
Synon: METB InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1
Synon: METB InChIKey: FBPFZTCFMRRESA-BXKVDMCESA-N
Synon: METB CLASS: Polyol (Hexitol)
Synon: METB: M000687_D-_preferred
Synon: METB N: (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexaol
Synon: METB N: (2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
Synon: METB N: ALEXITOL SODIUM
Synon: METB N: D-(-)-Mannitol
Synon: METB N: D-Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: D-mannitol
Synon: METB N: D-Mannitol
Synon: METB N: Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: Hexane-1,2,3,4,5,6-hexaol(mannitol)
Synon: METB N: L-mannitol
Synon: METB N: Mannite
Synon: METB N: Mannitol
Synon: METB N: Osmitrol
Synon: METB CAS: 69-65-8
Synon: METB KEGG: C00031
Synon: METB MAPMAN: mannitol
Synon: METB InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
Synon: METB InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-N
Synon: METB CLASS: Polyol (Hexitol)
Synon: METB: M000687_DL-_correct
Synon: METB N: (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexaol
Synon: METB N: (2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
Synon: METB N: ALEXITOL SODIUM
Synon: METB N: D-(-)-Mannitol
Synon: METB N: D-Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: D-mannitol
Synon: METB N: D-Mannitol
Synon: METB N: Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: Hexane-1,2,3,4,5,6-hexaol(mannitol)
Synon: METB N: L-mannitol
Synon: METB N: Mannite
Synon: METB N: Mannitol
Synon: METB N: Osmitrol
Synon: METB KEGG: C00031
Synon: METB MAPMAN: mannitol
Synon: METB InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2
Synon: METB InChIKey: FBPFZTCFMRRESA-UHFFFAOYSA-N
Synon: METB CLASS: Polyol (Hexitol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/17ebbe6c-f35a-4ae9-bb74-8f669ec70581.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C24H62O6Si6
MW: 615,259
CAS#: NA
Comment: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1459
Num Peaks: 118
 70 11; 71 41; 76 16; 81 12; 83 58; 
 85 18; 87 134; 88 34; 89 117; 90 11; 
 97 33; 99 16; 101 95; 103 906; 104 85; 
 105 42; 111 12; 113 22; 115 25; 116 33; 
 117 555; 118 52; 119 40; 127 11; 129 407; 
 130 54; 131 139; 132 20; 133 261; 134 38; 
 135 23; 141 9; 142 5; 143 67; 144 11; 
 145 25; 150 18; 151 9; 155 19; 157 334; 
 158 48; 159 25; 161 15; 163 26; 167 5; 
 169 19; 173 14; 175 31; 176 6; 177 16; 
 183 39; 184 5; 185 11; 189 187; 190 48; 
 191 156; 192 28; 193 16; 201 8; 202 5; 
 203 23; 204 194; 205 919; 206 183; 207 106; 
 208 14; 215 10; 217 928; 218 194; 219 89; 
 220 15; 221 53; 222 11; 223 7; 229 116; 
 230 39; 231 79; 232 16; 233 10; 239 6; 
 243 17; 247 5; 255 42; 256 11; 257 13; 
 259 26; 260 6; 265 12; 273 9; 277 58; 
 278 23; 279 12; 291 46; 292 15; 293 9; 
 305 55; 306 27; 307 167; 308 48; 309 22; 
 319 1000; 320 315; 321 149; 322 31; 323 10; 
 329 6; 331 66; 332 21; 333 10; 345 52; 
 346 18; 347 10; 409 5; 419 19; 420 9; 
 421 32; 422 12; 423 6; 

Name: M000000_A193003-101-xxx_NA_663843,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 663843,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A193003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193003-101-xxx_
Synon: MST SEL MASS: 157|245|315|390|115
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d251015b-6153-43a7-a477-46a18c0d2b03.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1460
Num Peaks: 339
 70 31; 72 73; 76 153; 77 153; 78 73; 
 79 243; 80 52; 81 73; 82 21; 83 24; 
 84 31; 86 56; 87 31; 88 24; 89 295; 
 90 42; 91 163; 92 45; 93 56; 94 56; 
 95 35; 98 21; 99 170; 100 28; 101 184; 
 102 42; 103 14; 105 45; 107 45; 108 24; 
 109 62; 110 24; 112 35; 113 24; 114 24; 
 115 340; 116 87; 117 87; 118 17; 119 83; 
 120 24; 121 45; 122 59; 123 59; 124 56; 
 126 31; 127 31; 128 62; 129 253; 130 62; 
 131 69; 132 17; 133 146; 134 14; 135 52; 
 136 17; 137 28; 138 21; 140 42; 141 35; 
 142 24; 143 83; 144 24; 145 24; 146 24; 
 150 17; 151 24; 153 38; 154 17; 155 21; 
 156 83; 157 1000; 158 142; 159 115; 161 38; 
 162 17; 163 24; 164 21; 165 14; 166 17; 
 167 17; 168 21; 169 24; 170 28; 171 24; 
 172 122; 173 174; 174 312; 175 233; 176 42; 
 177 94; 178 31; 181 31; 182 73; 183 28; 
 184 28; 186 14; 187 80; 188 17; 189 101; 
 191 28; 194 17; 196 21; 197 24; 198 21; 
 199 14; 200 14; 201 21; 202 28; 203 17; 
 205 132; 206 24; 209 14; 210 21; 211 17; 
 212 35; 213 21; 214 28; 215 24; 217 194; 
 220 28; 222 17; 226 17; 227 17; 228 45; 
 229 28; 230 38; 231 153; 232 69; 233 69; 
 234 24; 236 14; 239 14; 240 14; 241 21; 
 242 14; 243 31; 245 566; 246 188; 247 76; 
 248 17; 250 14; 255 17; 256 21; 257 17; 
 258 28; 259 35; 261 45; 262 17; 263 35; 
 266 14; 267 21; 269 14; 270 28; 271 42; 
 272 38; 273 35; 274 14; 275 14; 276 24; 
 281 14; 282 31; 283 17; 284 35; 285 21; 
 286 21; 287 24; 288 21; 296 14; 297 17; 
 298 21; 299 14; 300 52; 301 31; 302 28; 
 304 17; 305 14; 307 21; 310 21; 311 14; 
 312 21; 314 14; 315 153; 316 42; 317 21; 
 323 14; 325 28; 331 28; 335 14; 338 14; 
 340 17; 341 24; 344 17; 345 14; 346 21; 
 347 14; 348 14; 351 14; 353 17; 354 17; 
 356 14; 357 14; 360 14; 361 17; 362 17; 
 363 17; 364 21; 369 14; 370 17; 371 24; 
 372 14; 373 14; 374 17; 375 21; 376 17; 
 377 14; 379 17; 383 24; 384 28; 386 17; 
 387 14; 388 14; 389 28; 390 163; 391 76; 
 392 42; 393 17; 395 24; 396 24; 397 28; 
 398 21; 399 24; 400 17; 401 21; 402 17; 
 403 21; 404 21; 405 21; 408 17; 409 21; 
 410 17; 412 17; 413 24; 414 21; 415 14; 
 416 14; 417 21; 420 21; 421 21; 422 17; 
 423 14; 425 14; 428 17; 429 17; 430 17; 
 434 14; 435 14; 438 17; 439 17; 440 17; 
 441 17; 443 14; 444 14; 445 14; 446 14; 
 448 17; 449 14; 450 17; 453 14; 454 14; 
 455 14; 456 14; 457 14; 458 17; 459 24; 
 460 14; 461 17; 462 17; 466 14; 467 17; 
 468 14; 469 17; 470 17; 471 14; 473 14; 
 476 24; 477 14; 479 14; 480 17; 481 14; 
 482 14; 484 21; 486 17; 487 28; 488 14; 
 490 21; 491 28; 492 21; 493 14; 494 17; 
 495 28; 496 24; 497 24; 499 21; 500 31; 
 501 21; 502 21; 503 28; 504 24; 505 24; 
 506 24; 507 24; 508 17; 510 21; 511 17; 
 512 21; 513 21; 514 21; 515 21; 516 17; 
 517 17; 518 14; 519 17; 520 21; 523 14; 
 524 17; 526 21; 527 14; 529 17; 531 14; 
 532 17; 533 14; 534 14; 535 14; 536 14; 
 537 17; 539 14; 547 14; 551 17; 

Name: M000221_A193004-101-xxx_NA_619868,12_PRED_MDN35_FAME_Glucuronic acid (1MEOX) (5TMS) MP
Synon: MST N: Glucuronic acid (1MEOX) (5TMS) MP
Synon: RI: 619868,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A193004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193004-101-xxx_
Synon: MST SEL MASS: 333|160|423|292|364
Synon: METB: M000221_D-_preferred
Synon: METB N: (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
Synon: METB N: aldehydo-D-glucuronic acid
Synon: METB N: D-glucuronic acid
Synon: METB N: Glucuronic acid
Synon: METB CAS: 6556-12-3
Synon: METB KEGG: C00191
Synon: METB MAPMAN: glucuronate
Synon: METB InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1
Synon: METB InChIKey: IAJILQKETJEXLJ-QTBDOELSSA-N
Synon: METB CLASS: Acid (Hexuronic)
Synon: METB: M000221_DL-_correct
Synon: METB N: (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
Synon: METB N: aldehydo-D-glucuronic acid
Synon: METB N: D-glucuronic acid
Synon: METB N: Glucuronic acid
Synon: METB KEGG: C16245
Synon: METB MAPMAN: glucuronate
Synon: METB InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)
Synon: METB InChIKey: IAJILQKETJEXLJ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hexuronic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fd5ce429-58d7-4b2a-91b7-5ce2a097c302.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H53NO7Si5
MW: 584,087
CAS#: NA
Comment: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1461
Num Peaks: 184
 70 9; 76 10; 82 10; 83 7; 84 12; 
 85 9; 86 14; 87 13; 88 6; 89 120; 
 90 12; 91 8; 98 4; 99 14; 100 31; 
 101 23; 102 47; 103 107; 104 11; 105 88; 
 106 8; 107 4; 111 5; 112 6; 113 9; 
 114 35; 115 21; 116 15; 117 29; 118 5; 
 119 15; 126 6; 127 12; 128 13; 129 71; 
 130 44; 131 75; 132 15; 133 164; 134 22; 
 135 14; 140 4; 141 5; 142 17; 143 228; 
 144 29; 145 23; 150 10; 151 6; 152 4; 
 154 3; 155 5; 156 4; 157 14; 158 18; 
 160 996; 161 128; 162 42; 163 33; 164 5; 
 165 5; 168 5; 169 3; 170 5; 171 92; 
 172 32; 173 22; 174 14; 175 14; 176 3; 
 177 8; 182 5; 183 4; 185 3; 186 7; 
 187 5; 188 4; 189 199; 190 44; 191 82; 
 192 14; 193 8; 194 4; 198 4; 200 5; 
 201 7; 202 3; 203 9; 204 89; 205 33; 
 206 11; 207 25; 208 5; 210 4; 214 6; 
 215 12; 216 38; 217 162; 218 33; 219 96; 
 220 21; 221 58; 222 13; 223 8; 224 3; 
 228 7; 229 9; 230 9; 231 42; 232 15; 
 233 13; 234 11; 235 3; 240 7; 241 3; 
 242 6; 243 5; 244 6; 245 19; 246 12; 
 247 6; 248 4; 249 3; 256 16; 257 8; 
 260 2; 261 8; 262 14; 263 8; 265 3; 
 272 4; 274 57; 275 14; 276 7; 277 41; 
 278 15; 279 9; 282 3; 286 4; 288 3; 
 291 21; 292 56; 293 21; 294 9; 302 8; 
 303 6; 304 4; 305 94; 306 32; 307 18; 
 314 38; 315 10; 316 6; 318 11; 319 23; 
 320 9; 321 7; 333 1000; 334 308; 335 153; 
 336 33; 337 8; 345 12; 346 5; 347 6; 
 351 4; 361 7; 363 3; 364 85; 365 27; 
 366 13; 367 6; 379 6; 388 18; 389 7; 
 390 4; 393 19; 394 11; 395 6; 419 9; 
 420 6; 423 38; 424 16; 425 8; 

Name: M000743_A193005-101-xxx_NA_647741,06_TRUE_MDN35_FAME_Hexadecan-1-ol, n- (1TMS)
Synon: MST N: Hexadecan-1-ol, n- (1TMS)
Synon: RI: 647741,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A193005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193005-101-xxx_
Synon: MST SEL MASS: 299|283|75|111|97
Synon: METB: M000743_no_rare
Synon: METB N: 16-Hexadecanol
Synon: METB N: 1-cetanol
Synon: METB N: 1-Hexadecanol
Synon: METB N: 1-hexadecyl alcohol
Synon: METB N: cetanol
Synon: METB N: Cetyl alcohol
Synon: METB N: Cetylalkohol
Synon: METB N: hexadecan-1-ol
Synon: METB N: Hexadecan-1-ol
Synon: METB N: Hexadecan-1-ol, n-
Synon: METB N: Hexadecanol
Synon: METB N: n-1-hexadecanol
Synon: METB N: n-hexadecyl alcohol
Synon: METB N: Palmityl alcohol
Synon: METB CAS: 36653-82-4
Synon: METB KEGG: C00823
Synon: METB InChI: InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
Synon: METB InChIKey: BXWNKGSJHAJOGX-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Mono, Primary)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8b2227d6-15c0-475d-bd9f-e53b771e34bd.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H42OSi
MW: 314,622
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1462
Num Peaks: 103
 70 63; 71 213; 72 43; 76 131; 77 109; 
 78 8; 79 22; 80 6; 81 76; 82 49; 
 83 507; 84 56; 85 171; 86 16; 87 58; 
 88 27; 89 393; 90 37; 91 127; 92 12; 
 93 11; 95 48; 96 25; 97 469; 98 47; 
 99 96; 100 12; 101 225; 102 26; 103 565; 
 104 52; 105 25; 107 3; 109 22; 110 11; 
 111 235; 112 30; 113 45; 114 8; 115 110; 
 116 15; 117 15; 118 3; 123 8; 124 6; 
 125 78; 126 12; 127 21; 128 4; 129 80; 
 130 9; 131 23; 132 3; 137 4; 138 3; 
 139 23; 140 5; 141 10; 143 28; 144 3; 
 145 12; 151 2; 152 2; 153 11; 154 3; 
 155 4; 157 15; 158 3; 159 5; 167 6; 
 168 2; 169 2; 171 14; 172 3; 173 3; 
 181 3; 185 12; 186 3; 187 2; 196 5; 
 197 2; 199 13; 200 3; 201 2; 213 15; 
 214 4; 215 2; 224 6; 225 2; 227 12; 
 228 3; 241 6; 242 2; 283 9; 284 3; 
 297 3; 299 1000; 300 302; 301 83; 302 12; 
 303 2; 313 1; 314 1; 

Name: M000688_A193007-101-xxx_NA_608643,12_TRUE_MDN35_FAME_Glucose, 2-amino-2-deoxy- (1MEOX) (5TMS) MP
Synon: MST N: Glucose, 2-amino-2-deoxy- (1MEOX) (5TMS) MP
Synon: RI: 608643,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A193007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193007-101-xxx_
Synon: MST SEL MASS: 159|205|319|447|537
Synon: METB: M000688_DL-_correct
Synon: METB N: 3-Amino-6-hydroxymethyl-tetrahydro-pyran-2,4,5-triol
Synon: METB N: Glucose, 2-amino-2-deoxy-
Synon: METB KEGG: C00329
Synon: METB InChI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2
Synon: METB InChIKey: MSWZFWKMSRAUBD-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine)
Synon: METB: M000688_D-_preferred
Synon: METB N: 3-Amino-6-hydroxymethyl-tetrahydro-pyran-2,4,5-triol
Synon: METB N: Glucose, 2-amino-2-deoxy-
Synon: METB CAS: 3416-24-8
Synon: METB KEGG: C00329
Synon: METB InChI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2?,3?,4-,5?,6-/m0/s1
Synon: METB InChIKey: MSWZFWKMSRAUBD-GQNBSWLHSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6a22ba70-d42f-41df-ac8e-9d23a66d01f5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H56N2O5Si5
MW: 569,118
CAS#: NA
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1463
Num Peaks: 208
 70 9; 71 7; 72 42; 76 9; 77 10; 
 80 4; 81 5; 82 4; 83 28; 84 18; 
 85 9; 86 29; 87 14; 88 10; 89 118; 
 90 9; 91 5; 93 4; 96 9; 98 7; 
 99 12; 100 80; 101 69; 102 55; 103 258; 
 104 26; 105 41; 106 4; 107 3; 110 4; 
 111 5; 112 5; 113 32; 114 9; 115 13; 
 116 17; 117 204; 118 22; 119 16; 125 3; 
 126 8; 127 19; 128 37; 129 312; 130 57; 
 131 66; 132 17; 133 99; 134 13; 135 7; 
 137 3; 140 4; 141 21; 142 19; 143 30; 
 144 36; 145 9; 146 12; 150 6; 151 2; 
 152 3; 153 4; 154 4; 155 3; 156 4; 
 157 156; 158 25; 159 1000; 160 130; 161 43; 
 162 6; 163 12; 164 2; 165 3; 167 2; 
 168 19; 169 5; 170 3; 171 6; 172 14; 
 173 9; 174 4; 175 7; 176 3; 177 4; 
 179 2; 185 5; 186 4; 187 3; 188 8; 
 189 35; 190 15; 191 15; 192 3; 193 2; 
 195 6; 196 2; 197 1; 198 1; 199 3; 
 200 10; 201 56; 202 15; 203 34; 204 57; 
 205 455; 206 87; 207 37; 208 5; 209 2; 
 213 6; 214 9; 215 11; 216 31; 217 149; 
 218 32; 219 14; 220 2; 221 7; 222 2; 
 223 1; 227 7; 228 4; 229 63; 230 19; 
 231 16; 232 27; 233 9; 234 5; 235 2; 
 239 2; 240 9; 241 5; 242 7; 243 9; 
 244 9; 245 3; 246 1; 247 1; 253 1; 
 255 2; 256 2; 258 6; 259 2; 260 1; 
 261 7; 262 2; 263 1; 267 4; 268 3; 
 269 2; 273 29; 274 7; 275 3; 276 1; 
 277 11; 278 4; 279 2; 285 2; 286 1; 
 287 1; 288 2; 289 1; 290 5; 291 15; 
 292 4; 293 2; 301 2; 303 10; 304 21; 
 305 15; 306 6; 307 9; 308 3; 314 1; 
 315 1; 316 4; 317 2; 318 4; 319 288; 
 320 85; 321 41; 322 8; 323 2; 329 1; 
 330 3; 331 1; 332 4; 333 3; 334 1; 
 335 1; 342 1; 343 1; 357 4; 358 2; 
 359 1; 375 1; 420 4; 421 1; 422 1; 
 447 7; 448 3; 449 2; 463 2; 464 1; 
 537 14; 538 7; 539 4; 

Name: M000000_A193008-101-xxx_NA_665404,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 665404,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A193008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193008-101-xxx_
Synon: MST SEL MASS: 420|229|332|205|214
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4bd53b2c-d178-4f5d-88bc-23476d1de32f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1464
Num Peaks: 40
 84 145; 89 1000; 100 145; 101 145; 103 928; 
 104 145; 117 652; 119 362; 126 290; 129 217; 
 133 507; 142 72; 161 72; 172 72; 177 145; 
 189 145; 202 145; 204 145; 205 580; 206 145; 
 214 362; 215 72; 218 145; 229 725; 230 145; 
 244 217; 271 72; 272 72; 280 72; 301 145; 
 302 72; 303 145; 328 72; 330 435; 332 290; 
 333 217; 334 72; 361 72; 420 290; 421 72; 

Name: M000689_A193009-101-xxx_NA_640738,06_PRED_MDN35_FAME_Hexadecanoic acid methyl ester (FAME MIX)
Synon: MST N: Hexadecanoic acid methyl ester (FAME MIX)
Synon: RI: 640738,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A193009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193009-101-xxx_
Synon: MST SEL MASS: 270|227|74|87|143
Synon: METB: M000689_n-_preferred
Synon: METB N: Hexadecanoic acid methyl ester
Synon: METB N: Hexadecanoic acid methyl ester (FAME MIX)
Synon: METB N: Hexadecanoic acid methyl ester, n-
Synon: METB N: methyl palmitate
Synon: METB N: Palmitic acid methyl ester
Synon: METB KEGG: C16995
Synon: METB InChI: InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3
Synon: METB InChIKey: FLIACVVOZYBSBS-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/844d5088-5ccf-4b2d-a678-ea5a7e8cb149.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H34O2
MW: 270,451
CAS#: 112-39-0
Comment: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1465
Num Peaks: 72
 70 33; 71 73; 72 6; 76 16; 77 7; 
 78 2; 79 18; 80 4; 81 37; 82 15; 
 83 115; 84 45; 85 34; 86 3; 87 1000; 
 88 84; 89 6; 91 3; 93 12; 94 3; 
 95 27; 96 11; 97 84; 98 37; 99 9; 
 100 4; 101 94; 102 11; 107 8; 109 12; 
 110 5; 111 27; 112 7; 113 5; 115 39; 
 116 13; 121 7; 123 6; 124 3; 125 13; 
 126 2; 127 2; 129 91; 130 18; 135 6; 
 137 3; 139 6; 140 1; 143 205; 144 21; 
 145 2; 153 2; 157 32; 158 6; 163 1; 
 171 57; 172 9; 185 56; 186 7; 199 48; 
 200 6; 213 22; 214 4; 227 92; 228 15; 
 229 2; 239 36; 240 6; 241 24; 242 4; 
 270 47; 271 7; 

Name: M000326_A193010-101-xxx_NA_665602,62_PRED_MDN35_FAME_3,4-Dihydroxybenzylamine (4TMS)
Synon: MST N: 3,4-Dihydroxybenzylamine (4TMS)
Synon: RI: 665602,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A193010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193010-101-xxx_
Synon: MST SEL MASS: 427|412|324|338|174
Synon: METB: M000326_no_preferred
Synon: METB N: 1,2-Benzenediol, 4-(aminomethyl)-
Synon: METB N: 3,4-Dihydroxybenzylamine
Synon: METB N: Benzylamine, 3,4-dihydroxy-
Synon: METB CAS: 37491-68-2
Synon: METB MAPMAN: 3,4-Dihydroxybenzylamine
Synon: METB InChI: InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H,4,8H2
Synon: METB InChIKey: YFMPSMITLLBENU-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4cf8a23b-8605-4915-b025-f773a2e0fc62.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H41NO2Si4
MW: 427,877
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1466
Num Peaks: 172
 70 21; 71 15; 76 13; 77 37; 78 14; 
 79 17; 81 4; 83 21; 84 14; 85 22; 
 86 248; 87 34; 88 13; 89 19; 90 9; 
 91 72; 92 6; 93 13; 95 17; 96 4; 
 97 10; 99 21; 100 306; 101 46; 102 34; 
 103 56; 104 44; 105 130; 106 14; 107 10; 
 109 8; 111 4; 113 27; 114 19; 115 51; 
 116 33; 117 58; 118 15; 119 60; 120 8; 
 121 26; 122 4; 123 8; 130 255; 131 135; 
 132 42; 133 141; 134 23; 135 42; 136 10; 
 137 11; 141 4; 143 11; 144 10; 145 37; 
 146 78; 150 27; 151 29; 152 4; 153 4; 
 155 4; 157 5; 158 71; 159 24; 160 24; 
 161 37; 162 13; 163 39; 164 9; 165 16; 
 166 8; 167 9; 172 818; 173 282; 174 1000; 
 175 194; 176 89; 177 48; 179 661; 180 100; 
 181 49; 182 5; 189 13; 190 9; 191 18; 
 192 11; 193 81; 194 16; 195 94; 196 19; 
 197 8; 199 4; 204 4; 205 10; 206 18; 
 207 37; 208 11; 209 43; 210 9; 211 4; 
 218 5; 219 8; 220 19; 221 25; 223 952; 
 224 208; 225 92; 226 14; 233 5; 234 16; 
 235 11; 236 72; 237 68; 238 21; 239 13; 
 248 10; 249 6; 250 173; 251 67; 252 25; 
 253 9; 262 4; 263 4; 264 19; 265 60; 
 266 53; 267 297; 268 75; 269 30; 270 5; 
 279 5; 280 9; 281 14; 282 5; 294 5; 
 295 12; 296 9; 297 7; 308 19; 309 7; 
 311 268; 312 86; 313 42; 314 9; 322 38; 
 324 894; 325 277; 326 137; 327 29; 328 6; 
 336 6; 338 298; 339 99; 340 50; 341 11; 
 352 7; 354 62; 355 19; 356 9; 410 37; 
 411 14; 412 358; 413 166; 414 90; 415 25; 
 416 6; 426 27; 427 538; 428 235; 429 126; 
 430 36; 431 9; 

Name: M000752_A193011-101-xxx_NA_662843,5_PRED_MDN35_FAME_Galactose, 2-amino-2-deoxy-, D- (1MEOX) (5TMS)
Synon: MST N: Galactose, 2-amino-2-deoxy-, D- (1MEOX) (5TMS)
Synon: RI: 662843,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A193011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193011-101-xxx_
Synon: MST SEL MASS: 159|205|319|273|537
Synon: METB: M000752_D-_preferred
Synon: METB N: 2-amino-2-deoxy-D-galactose
Synon: METB N: D-2-Amino-2-deoxygalactose
Synon: METB N: D-Chondrosamine
Synon: METB N: D-galactosamine
Synon: METB N: D-GalN
Synon: METB N: Galactosamine
Synon: METB N: Galactose, 2-amino-2-deoxy-
Synon: METB InChI: InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6-/m0/s1
Synon: METB InChIKey: FZHXIRIBWMQPQF-KCDKBNATSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine)
Synon: METB: M000752_DL-_correct
Synon: METB N: 2-amino-2-deoxy-D-galactose
Synon: METB N: D-2-Amino-2-deoxygalactose
Synon: METB N: D-Chondrosamine
Synon: METB N: D-galactosamine
Synon: METB N: D-GalN
Synon: METB N: Galactosamine
Synon: METB N: Galactose, 2-amino-2-deoxy-
Synon: METB InChI: InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2
Synon: METB InChIKey: FZHXIRIBWMQPQF-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d624f77f-116e-4082-9642-85f08ae3768c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H48N2O5Si4
MW: 496,937
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1467
Num Peaks: 217
 70 2; 71 1; 76 2; 77 1; 80 1; 
 81 1; 82 1; 83 4; 84 2; 85 2; 
 86 8; 87 4; 88 3; 89 25; 90 2; 
 91 1; 96 1; 97 1; 98 2; 99 4; 
 100 19; 101 19; 102 10; 103 112; 104 11; 
 105 8; 106 1; 110 1; 111 2; 112 2; 
 113 15; 114 4; 115 5; 116 6; 117 78; 
 118 9; 119 6; 120 1; 125 1; 126 3; 
 127 9; 128 15; 129 80; 130 18; 131 27; 
 132 9; 133 36; 134 5; 135 3; 137 1; 
 139 1; 140 2; 141 12; 142 10; 143 16; 
 144 10; 145 4; 146 6; 150 3; 151 1; 
 152 1; 153 3; 154 2; 155 2; 156 2; 
 157 49; 159 1000; 160 124; 161 44; 162 4; 
 163 6; 164 1; 165 1; 167 1; 168 7; 
 169 3; 170 1; 171 4; 172 6; 173 4; 
 174 2; 175 4; 176 1; 177 4; 178 1; 
 179 1; 181 1; 183 1; 185 3; 186 3; 
 187 2; 188 4; 189 27; 190 10; 191 11; 
 192 2; 193 1; 195 2; 196 1; 197 1; 
 198 1; 199 2; 200 5; 201 16; 202 5; 
 203 16; 204 31; 205 306; 206 59; 207 28; 
 208 4; 209 1; 212 1; 213 3; 214 7; 
 215 10; 216 29; 217 135; 218 29; 219 12; 
 220 2; 221 5; 222 1; 223 1; 226 1; 
 227 4; 228 3; 229 42; 230 12; 231 16; 
 232 13; 233 10; 234 2; 235 1; 239 1; 
 240 6; 241 5; 242 7; 243 8; 244 6; 
 245 3; 246 1; 247 2; 248 1; 253 1; 
 254 1; 255 2; 256 1; 257 1; 258 3; 
 259 1; 260 1; 261 4; 262 1; 263 1; 
 267 5; 268 3; 269 2; 270 1; 271 1; 
 273 87; 274 20; 275 8; 276 1; 277 13; 
 278 5; 279 2; 280 1; 285 2; 286 1; 
 287 1; 288 1; 289 1; 290 3; 291 13; 
 292 4; 293 2; 299 1; 301 1; 302 1; 
 303 17; 304 12; 305 11; 306 4; 307 9; 
 308 2; 309 1; 314 2; 315 1; 316 4; 
 317 3; 318 1; 319 231; 320 68; 321 33; 
 322 6; 323 2; 329 1; 330 3; 331 1; 
 332 4; 333 2; 334 1; 335 1; 341 1; 
 342 1; 343 1; 344 1; 357 5; 358 2; 
 359 1; 373 1; 375 2; 420 1; 431 1; 
 447 10; 463 2; 

Name: M000000_A193012-101-xxx_NA_666075,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 666075,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A193012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193012-101-xxx_
Synon: MST SEL MASS: 260|318|305|247|159
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a661a6e7-d665-40ae-a06d-4bbb8e70c794.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H54O6Si5
MW: 555,088
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1468
Num Peaks: 123
 70 15; 71 169; 72 123; 76 38; 77 23; 
 81 77; 83 31; 84 8; 85 62; 87 23; 
 88 8; 89 623; 90 46; 91 31; 95 8; 
 99 54; 101 85; 102 15; 103 485; 104 46; 
 105 31; 109 8; 111 31; 113 23; 115 31; 
 116 131; 117 46; 119 31; 121 8; 127 23; 
 129 408; 130 46; 131 231; 132 31; 133 946; 
 134 115; 135 54; 141 8; 142 8; 143 131; 
 144 23; 145 38; 146 100; 150 8; 151 8; 
 155 8; 156 8; 157 77; 158 8; 159 377; 
 160 46; 161 31; 163 108; 164 15; 165 8; 
 169 8; 172 8; 173 15; 175 15; 177 54; 
 178 8; 185 8; 189 62; 190 38; 191 515; 
 192 92; 193 46; 203 31; 204 300; 205 69; 
 206 23; 207 100; 208 15; 209 8; 215 15; 
 216 8; 217 1000; 218 185; 219 92; 220 8; 
 221 54; 222 8; 223 8; 230 31; 231 23; 
 232 8; 233 77; 234 15; 235 8; 243 23; 
 245 38; 246 31; 247 262; 248 54; 249 23; 
 259 8; 260 792; 261 215; 262 85; 263 8; 
 265 38; 266 8; 291 23; 292 8; 293 23; 
 304 8; 305 192; 306 62; 307 15; 317 23; 
 318 438; 319 162; 320 77; 321 15; 322 8; 
 335 38; 336 8; 343 8; 375 8; 393 8; 
 433 15; 449 8; 450 8; 

Name: M000615_A193013-101-xxx_NA_668399,5_PRED_MDN35_FAME_Sequoyitol, D- (5TMS)
Synon: MST N: Sequoyitol, D- (5TMS)
Synon: RI: 668399,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A193013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193013-101-xxx_
Synon: MST SEL MASS: 260|318|305|247|159
Synon: METB: M000615_D-_preferred
Synon: METB N: Inositol, 5-O-methyl-
Synon: METB N: Sequoyitol
Synon: METB KEGG: C03365
Synon: METB InChI: InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5+,6-,7?
Synon: METB InChIKey: DSCFFEYYQKSRSV-MVWKSXLKSA-N
Synon: METB CLASS: Polyol (Methoxyinositol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ba1af5a3-b872-457f-b18f-4af08e48b612.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H54O6Si5
MW: 555,088
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1469
Num Peaks: 202
 70 3; 71 92; 76 6; 77 3; 79 3; 
 81 11; 83 3; 85 8; 87 3; 88 3; 
 89 132; 90 8; 91 6; 99 6; 101 11; 
 102 3; 103 101; 104 8; 105 6; 111 3; 
 113 3; 115 6; 116 20; 117 14; 119 11; 
 127 8; 128 11; 129 137; 130 22; 131 64; 
 132 34; 133 339; 134 39; 135 17; 141 3; 
 142 6; 143 28; 144 8; 145 22; 146 45; 
 150 6; 151 3; 155 6; 156 3; 157 25; 
 158 20; 159 235; 160 28; 161 20; 162 6; 
 163 53; 164 6; 165 3; 169 3; 172 3; 
 173 6; 175 6; 176 3; 177 22; 178 3; 
 185 6; 187 3; 188 6; 189 25; 190 25; 
 191 246; 192 42; 193 20; 194 3; 201 6; 
 202 6; 203 25; 204 134; 205 50; 206 22; 
 207 104; 208 20; 209 8; 211 3; 212 3; 
 213 8; 214 14; 215 36; 216 50; 217 1000; 
 218 199; 219 90; 220 17; 221 45; 222 8; 
 223 3; 227 3; 228 3; 229 8; 230 53; 
 231 28; 232 17; 233 95; 234 22; 235 11; 
 239 3; 241 3; 242 3; 243 22; 244 11; 
 245 31; 246 20; 247 140; 248 31; 249 14; 
 250 3; 251 3; 255 8; 256 3; 257 8; 
 258 8; 259 25; 260 395; 261 92; 262 36; 
 263 6; 264 3; 265 45; 266 11; 267 6; 
 271 3; 277 3; 285 3; 287 3; 291 22; 
 292 8; 293 11; 294 3; 299 3; 300 3; 
 301 6; 302 14; 303 20; 304 42; 305 507; 
 306 137; 307 70; 308 14; 309 8; 310 3; 
 312 3; 313 8; 314 6; 315 11; 316 14; 
 317 45; 318 353; 319 154; 320 67; 321 20; 
 322 3; 329 6; 330 3; 331 14; 332 6; 
 333 6; 334 6; 335 31; 336 8; 337 6; 
 341 6; 342 6; 343 53; 344 22; 345 17; 
 346 3; 347 3; 359 11; 360 3; 361 3; 
 367 17; 368 3; 369 3; 373 3; 374 14; 
 375 20; 376 6; 393 6; 417 8; 418 3; 
 419 6; 428 3; 429 6; 430 6; 431 6; 
 432 84; 433 81; 434 34; 435 14; 436 3; 
 447 3; 448 3; 449 22; 450 8; 451 3; 
 507 6; 508 3; 

Name: M000670_A193014-101-xxx_NA_661498,69_PRED_MDN35_FAME_Glutamine, N-acetyl-, DL- (2TMS)
Synon: MST N: Glutamine, N-acetyl-, DL- (2TMS)
Synon: RI: 661498,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A193014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193014-101-xxx_
Synon: MST SEL MASS: 156|215|144|230|317
Synon: METB: M000670_DL-_correct
Synon: METB N: Glutamine, N-acetyl-
Synon: METB InChI: InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)
Synon: METB InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino, N-acyl-)
Synon: METB: M000670_L-_preferred
Synon: METB N: Glutamine, N-acetyl-
Synon: METB InChI: InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
Synon: METB InChIKey: KSMRODHGGIIXDV-YFKPBYRVSA-N
Synon: METB CLASS: Acid (Amino, N-acyl-)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/517ee1c4-a18c-4477-8fd3-56e8b78d0379.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H28N2O4Si2
MW: 332,544
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1470
Num Peaks: 177
 70 10; 71 14; 72 58; 76 45; 77 29; 
 78 1; 80 3; 81 5; 82 66; 83 82; 
 84 169; 85 20; 86 15; 87 15; 88 7; 
 89 13; 90 90; 91 23; 92 5; 93 2; 
 94 5; 95 3; 96 2; 97 33; 98 33; 
 99 236; 100 61; 101 13; 102 11; 103 27; 
 104 4; 105 2; 107 5; 108 3; 109 2; 
 110 3; 111 10; 112 34; 113 26; 114 18; 
 115 92; 116 241; 117 46; 118 18; 119 5; 
 124 2; 125 60; 126 104; 127 14; 128 170; 
 129 39; 130 58; 131 220; 132 135; 133 64; 
 134 13; 135 7; 136 1; 138 2; 139 27; 
 140 30; 141 6; 142 38; 143 15; 144 435; 
 145 65; 146 51; 150 7; 151 12; 152 3; 
 153 24; 154 11; 155 353; 156 1000; 157 196; 
 158 288; 159 39; 160 29; 161 5; 162 1; 
 166 1; 167 2; 168 13; 169 3; 170 9; 
 171 22; 172 21; 173 114; 174 32; 175 8; 
 176 2; 177 1; 181 5; 182 33; 183 12; 
 184 53; 185 34; 186 81; 187 12; 188 13; 
 189 204; 190 30; 191 10; 192 1; 197 24; 
 198 34; 199 25; 200 25; 201 12; 202 124; 
 203 55; 204 13; 205 4; 206 10; 207 3; 
 208 1; 209 4; 210 1; 213 1; 214 17; 
 215 696; 216 128; 217 40; 218 8; 219 1; 
 224 1; 225 8; 226 3; 227 27; 228 31; 
 229 29; 230 236; 231 49; 232 21; 233 3; 
 240 1; 241 1; 242 31; 243 10; 244 6; 
 245 2; 246 11; 247 7; 248 2; 256 1; 
 257 2; 258 50; 259 11; 260 5; 261 11; 
 262 2; 263 1; 271 8; 272 32; 273 9; 
 274 21; 275 14; 276 33; 277 7; 278 3; 
 288 1; 289 37; 290 11; 291 4; 292 1; 
 295 2; 299 28; 300 51; 301 13; 302 5; 
 314 2; 317 49; 318 11; 319 5; 332 10; 
 333 2; 334 1; 

Name: M000688_A193015-101-xxx_NA_600525,75_TRUE_MDN35_FAME_Glucose, 2-amino-2-deoxy- (5TMS) MP
Synon: MST N: Glucose, 2-amino-2-deoxy- (5TMS) MP
Synon: RI: 600525,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A193015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193015-101-xxx_
Synon: MST SEL MASS: 203|304|434|216|188
Synon: METB: M000688_DL-_correct
Synon: METB N: 3-Amino-6-hydroxymethyl-tetrahydro-pyran-2,4,5-triol
Synon: METB N: Glucose, 2-amino-2-deoxy-
Synon: METB KEGG: C00329
Synon: METB InChI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2
Synon: METB InChIKey: MSWZFWKMSRAUBD-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine)
Synon: METB: M000688_D-_preferred
Synon: METB N: 3-Amino-6-hydroxymethyl-tetrahydro-pyran-2,4,5-triol
Synon: METB N: Glucose, 2-amino-2-deoxy-
Synon: METB CAS: 3416-24-8
Synon: METB KEGG: C00329
Synon: METB InChI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2?,3?,4-,5?,6-/m0/s1
Synon: METB InChIKey: MSWZFWKMSRAUBD-GQNBSWLHSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/539fe164-0ea9-4509-bf37-fc9bc8073646.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C21H53NO5Si5
MW: 540,077
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1471
Num Peaks: 237
 70 6; 71 3; 76 8; 77 6; 80 16; 
 81 4; 82 4; 83 3; 84 3; 85 8; 
 86 9; 87 8; 88 3; 89 32; 90 4; 
 91 2; 94 2; 96 2; 97 2; 98 4; 
 99 7; 100 96; 101 36; 102 33; 103 112; 
 104 12; 105 7; 106 1; 108 4; 109 1; 
 110 3; 111 4; 112 6; 113 11; 114 9; 
 115 34; 116 22; 117 114; 118 14; 119 14; 
 120 2; 121 1; 124 2; 125 1; 126 6; 
 127 7; 128 42; 129 70; 130 37; 131 61; 
 132 23; 133 78; 134 12; 135 8; 136 1; 
 138 1; 139 1; 140 6; 141 4; 142 25; 
 143 19; 144 10; 145 10; 146 21; 150 5; 
 151 2; 152 17; 153 3; 154 6; 155 3; 
 156 17; 157 10; 158 8; 159 5; 160 2; 
 161 3; 162 14; 163 6; 164 2; 165 1; 
 166 1; 168 6; 169 5; 170 5; 171 2; 
 172 23; 173 10; 174 9; 175 6; 176 3; 
 177 9; 178 2; 179 1; 180 4; 181 1; 
 182 2; 183 1; 184 2; 185 1; 186 2; 
 187 9; 188 48; 189 41; 190 18; 191 39; 
 192 8; 193 4; 194 1; 196 1; 198 2; 
 199 1; 200 33; 201 10; 203 1000; 204 198; 
 205 182; 206 27; 207 9; 208 2; 209 1; 
 210 1; 212 2; 213 1; 214 14; 215 8; 
 216 233; 217 244; 218 99; 219 34; 220 9; 
 221 11; 222 3; 223 2; 224 1; 226 5; 
 227 2; 228 8; 229 6; 230 8; 231 25; 
 232 8; 233 5; 234 2; 235 1; 238 1; 
 240 6; 241 3; 242 6; 243 4; 244 4; 
 245 3; 246 4; 247 2; 248 1; 254 3; 
 255 2; 256 2; 257 1; 258 2; 259 1; 
 260 1; 262 2; 263 1; 264 1; 265 4; 
 266 1; 267 1; 268 1; 270 3; 271 1; 
 272 2; 273 1; 274 1; 275 1; 276 1; 
 277 2; 278 2; 279 1; 286 1; 288 3; 
 289 1; 290 13; 291 14; 292 5; 293 2; 
 294 1; 302 5; 303 3; 304 134; 305 43; 
 306 20; 307 5; 308 1; 314 1; 315 1; 
 316 6; 317 4; 318 4; 319 4; 320 2; 
 328 1; 330 2; 331 10; 332 5; 333 2; 
 334 2; 342 1; 344 7; 345 3; 346 3; 
 347 1; 348 1; 358 1; 360 1; 361 1; 
 362 1; 378 1; 392 1; 393 1; 406 1; 
 407 1; 416 1; 434 19; 435 7; 436 4; 
 437 1; 438 1; 449 1; 450 1; 451 1; 
 524 5; 525 2; 527 1; 539 4; 540 2; 
 541 1; 542 1; 

Name: M000688_A193016-101-xxx_NA_620384,06_TRUE_MDN35_FAME_Glucose, 2-amino-2-deoxy- (5TMS) BP
Synon: MST N: Glucose, 2-amino-2-deoxy- (5TMS) BP
Synon: RI: 620384,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A193016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193016-101-xxx_
Synon: MST SEL MASS: 203|304|434|216|188
Synon: METB: M000688_DL-_correct
Synon: METB N: 3-Amino-6-hydroxymethyl-tetrahydro-pyran-2,4,5-triol
Synon: METB N: Glucose, 2-amino-2-deoxy-
Synon: METB KEGG: C00329
Synon: METB InChI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2
Synon: METB InChIKey: MSWZFWKMSRAUBD-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine)
Synon: METB: M000688_D-_preferred
Synon: METB N: 3-Amino-6-hydroxymethyl-tetrahydro-pyran-2,4,5-triol
Synon: METB N: Glucose, 2-amino-2-deoxy-
Synon: METB CAS: 3416-24-8
Synon: METB KEGG: C00329
Synon: METB InChI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2?,3?,4-,5?,6-/m0/s1
Synon: METB InChIKey: MSWZFWKMSRAUBD-GQNBSWLHSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cc9328b9-45f1-4d38-abf3-66bf91e5cfec.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C21H53NO5Si5
MW: 540,077
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1472
Num Peaks: 144
 70 6; 71 4; 76 7; 77 6; 80 7; 
 84 4; 85 5; 86 6; 87 4; 88 3; 
 89 17; 90 2; 98 4; 99 6; 100 76; 
 101 24; 102 21; 103 73; 104 7; 105 5; 
 108 3; 111 3; 112 3; 113 7; 114 6; 
 115 21; 116 13; 117 52; 118 7; 119 8; 
 126 3; 127 4; 128 23; 129 47; 130 22; 
 131 40; 132 14; 133 47; 134 7; 135 4; 
 140 3; 141 2; 142 15; 143 11; 144 6; 
 145 5; 146 11; 150 2; 151 1; 152 6; 
 153 2; 154 2; 155 2; 156 6; 157 4; 
 158 5; 159 3; 160 2; 161 2; 162 8; 
 163 3; 168 4; 169 4; 170 2; 171 1; 
 172 11; 173 5; 174 5; 175 3; 176 2; 
 177 4; 180 2; 182 2; 186 1; 187 2; 
 188 23; 189 20; 190 8; 191 17; 192 3; 
 193 1; 198 1; 200 4; 201 2; 202 9; 
 203 1000; 204 217; 205 92; 206 14; 207 4; 
 214 4; 215 2; 216 104; 217 123; 218 45; 
 219 15; 220 4; 221 5; 222 1; 228 3; 
 229 2; 230 4; 231 8; 232 3; 233 3; 
 234 1; 240 3; 241 1; 242 2; 243 2; 
 244 2; 245 1; 246 1; 254 1; 256 1; 
 258 1; 270 1; 271 1; 272 1; 277 1; 
 290 6; 291 5; 292 2; 293 1; 302 1; 
 303 1; 304 42; 305 14; 306 7; 307 1; 
 316 1; 317 1; 318 1; 319 1; 320 1; 
 330 1; 331 3; 332 1; 333 1; 344 3; 
 345 1; 346 2; 434 5; 435 2; 

Name: M001007_A193017-101-xxx_NA_651652,38_TRUE_MDN35_FAME_Panthenol (3TMS)
Synon: MST N: Panthenol (3TMS)
Synon: RI: 651652,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A193017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001007_D-_correct
Synon: METB N: (+)-Panthenol
Synon: METB N: (2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
Synon: METB N: (R)-()-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide
Synon: METB N: (R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
Synon: METB N: 2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
Synon: METB N: Bepanthen
Synon: METB N: Bepanthene
Synon: METB N: Bepantol
Synon: METB N: Cozyme
Synon: METB N: D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide
Synon: METB N: D(+)-Panthenol
Synon: METB N: D(+)-Pantothenyl alcohol
Synon: METB N: Dexpanthenol
Synon: METB N: D-P-A Injection
Synon: METB N: D-Panthenol
Synon: METB N: d-Pantothenol
Synon: METB N: d-Pantothenyl alcohol
Synon: METB N: D-Pantothenyl alcohol
Synon: METB N: Ilopan
Synon: METB N: Motilyn
Synon: METB N: N-Pantoyl-propanolamine
Synon: METB N: Panadon
Synon: METB N: Panthenol
Synon: METB N: Panthoderm
Synon: METB N: Pantol
Synon: METB N: pantothenol
Synon: METB N: Pantothenyl alcohol
Synon: METB N: Provitamin B
Synon: METB N: Synapan
Synon: METB N: Thenalton
Synon: METB N: Zentinic
Synon: METB CAS: 81-13-0
Synon: METB KEGG: C05944
Synon: METB InChI: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1
Synon: METB InChIKey: SNPLKNRPJHDVJA-ZETCQYMHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e9e732b7-e9c4-4fd5-96e6-56fc370c36c3.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H43NO4Si3
MW: 421,795
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1473
Num Peaks: 292
 117 645; 120 3; 122 1; 123 1; 126 22; 
 127 6; 129 50; 131 121; 132 23; 133 68; 
 134 11; 135 9; 136 2; 137 1; 138 3; 
 139 3; 140 6; 141 7; 142 20; 143 108; 
 144 137; 145 86; 146 28; 150 9; 151 6; 
 152 18; 153 4; 154 6; 156 14; 157 747; 
 158 195; 159 149; 160 29; 161 40; 162 6; 
 163 31; 164 6; 165 3; 166 2; 167 2; 
 168 5; 169 4; 170 19; 171 33; 172 32; 
 173 13; 174 90; 175 20; 176 14; 177 11; 
 178 5; 179 3; 180 3; 181 2; 182 5; 
 183 3; 184 21; 185 9; 186 35; 187 1000; 
 188 140; 189 54; 190 9; 191 28; 192 5; 
 193 4; 194 2; 195 1; 196 3; 197 2; 
 198 12; 199 4; 200 12; 201 4; 202 16; 
 203 13; 204 9; 205 6; 206 5; 207 3; 
 208 2; 209 1; 210 2; 211 2; 212 8; 
 213 5; 214 11; 215 9; 216 7; 217 18; 
 218 10; 219 5; 220 3; 221 2; 222 1; 
 223 2; 224 2; 225 2; 226 15; 227 3; 
 228 18; 229 5; 230 6; 231 14; 232 30; 
 233 15; 234 5; 235 3; 236 2; 237 1; 
 238 1; 239 1; 240 2; 241 2; 242 7; 
 243 3; 244 4; 245 3; 246 19; 247 445; 
 248 96; 249 41; 250 7; 251 2; 252 1; 
 253 2; 254 1; 255 1; 256 2; 257 2; 
 258 2; 259 5; 260 4; 261 15; 262 7; 
 263 2; 264 1; 265 1; 267 1; 268 1; 
 269 1; 270 1; 271 0; 272 3; 273 1; 
 274 5; 275 4; 276 7; 277 847; 278 184; 
 279 79; 280 11; 281 3; 282 2; 283 2; 
 284 1; 285 1; 286 2; 287 2; 288 10; 
 289 4; 291 2; 294 1; 295 1; 296 1; 
 297 1; 298 1; 299 1; 300 4; 301 1; 
 302 15; 303 5; 304 2; 305 45; 306 11; 
 307 5; 308 1; 309 1; 310 1; 311 0; 
 312 1; 313 0; 314 1; 315 1; 316 54; 
 317 15; 318 28; 319 6; 320 3; 322 1; 
 323 1; 324 1; 325 1; 328 0; 329 0; 
 330 2; 331 3; 332 2; 333 1; 334 0; 
 336 0; 339 0; 341 0; 343 1; 344 1; 
 345 0; 346 0; 347 0; 348 1; 349 2; 
 350 2; 351 1; 352 1; 357 0; 359 1; 
 361 0; 362 0; 364 1; 365 0; 367 0; 
 368 0; 370 0; 373 0; 375 1; 376 5; 
 377 3; 378 2; 379 1; 380 0; 384 0; 
 386 0; 388 0; 389 0; 390 3; 393 0; 
 404 1; 405 7; 406 190; 407 73; 408 32; 
 409 7; 410 2; 411 0; 413 0; 414 0; 
 419 0; 420 2; 421 8; 422 4; 423 2; 
 424 0; 427 0; 428 0; 432 0; 434 0; 
 437 0; 439 0; 440 0; 446 0; 448 0; 
 450 0; 451 0; 455 0; 456 0; 463 0; 
 468 0; 477 0; 490 0; 494 0; 495 1; 
 496 0; 500 0; 505 0; 508 0; 509 0; 
 518 0; 520 0; 521 0; 523 0; 537 0; 
 542 0; 549 0; 551 0; 554 0; 561 0; 
 564 0; 566 0; 572 0; 574 0; 576 0; 
 584 0; 594 0; 

Name: M001003_A193018-101-xxx_NA_689781,25_TRUE_MDN35_FAME_Aspartic acid, N-(aminocarbonyl)- (3TMS)
Synon: MST N: Aspartic acid, N-(aminocarbonyl)- (3TMS)
Synon: RI: 689781,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A193018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001003_NA_correct
Synon: METB N: Aspartic acid, N-(aminocarbonyl)-
Synon: METB N: carbamyl-L-aspartic acid
Synon: METB N: L-ureidosuccinic acid
Synon: METB N: N-(aminocarbonyl)-L-aspartic acid
Synon: METB N: N-CARBAMOYL-L-ASPARTATE
Synon: METB N: N-carbamoyl-L-aspartic acid
Synon: METB KEGG: C00438
Synon: METB InChI: InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1
Synon: METB InChIKey: HLKXYZVTANABHZ-REOHCLBHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/47599c0c-6cfe-4fb6-8a7a-a7e12abc767f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C14H32N2O5Si3
MW: 392,671
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1474
Num Peaks: 206
 70 119; 71 22; 72 97; 76 38; 77 36; 
 78 3; 79 4; 80 1; 81 1; 82 2; 
 83 6; 84 17; 85 14; 86 24; 87 8; 
 88 8; 89 10; 90 4; 91 4; 92 1; 
 93 4; 95 4; 96 3; 97 1; 98 15; 
 99 29; 100 230; 101 38; 102 28; 103 21; 
 104 3; 105 4; 107 1; 110 1; 111 1; 
 112 3; 113 8; 114 10; 115 15; 116 343; 
 117 210; 118 31; 119 13; 120 2; 121 1; 
 125 7; 126 4; 127 5; 128 15; 129 21; 
 130 159; 131 49; 132 27; 133 73; 134 11; 
 135 9; 138 1; 139 2; 140 2; 141 6; 
 142 7; 143 29; 144 60; 145 10; 146 20; 
 150 6; 151 3; 153 1; 154 1; 155 5; 
 156 6; 157 8; 158 11; 159 30; 160 1000; 
 161 123; 162 38; 163 5; 164 1; 167 1; 
 168 2; 169 8; 170 2; 171 14; 172 20; 
 173 10; 174 23; 175 6; 176 5; 177 2; 
 178 1; 179 1; 184 3; 185 8; 186 2; 
 187 10; 188 8; 189 16; 190 7; 191 4; 
 192 1; 193 1; 195 1; 198 1; 199 2; 
 200 2; 201 2; 202 8; 203 3; 204 5; 
 205 7; 206 2; 207 3; 208 1; 209 1; 
 213 7; 214 1; 215 13; 216 8; 217 7; 
 218 3; 219 1; 220 23; 221 7; 222 2; 
 228 1; 229 2; 230 2; 231 22; 232 8; 
 233 3; 234 35; 235 7; 236 3; 241 1; 
 242 1; 243 3; 244 12; 245 37; 246 9; 
 247 5; 248 2; 249 1; 256 6; 257 7; 
 258 2; 259 16; 260 4; 261 3; 262 10; 
 263 3; 264 1; 271 2; 272 1; 273 1; 
 274 1; 275 48; 276 10; 277 11; 278 4; 
 279 1; 281 1; 286 1; 287 4; 288 2; 
 289 3; 290 1; 292 4; 293 1; 299 1; 
 301 1; 302 1; 303 1; 305 1; 306 5; 
 307 2; 311 1; 312 1; 313 1; 314 1; 
 316 1; 317 1; 318 1; 319 1; 325 0; 
 330 1; 331 1; 332 1; 334 2; 343 1; 
 346 0; 348 1; 357 1; 359 1; 360 1; 
 374 1; 377 23; 378 6; 379 3; 380 1; 
 381 1; 402 1; 405 5; 406 2; 451 1; 
 477 1; 

Name: M001025_A193019-101-xxx_NA_738720,75_TRUE_MDN35_FAME_Theophylline (1TMS)
Synon: MST N: Theophylline (1TMS)
Synon: RI: 738720,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A193019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193019-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001025_NA_correct
Synon: METB N: 1,3-Dimethylxanthine
Synon: METB N: 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione
Synon: METB N: Theophylline
Synon: METB N: Theophylline, anhydrous
Synon: METB CAS: 58-55-9
Synon: METB KEGG: C07130
Synon: METB InChI: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
Synon: METB InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/46d33e5d-d48a-4ea2-bf46-c211a97705dd.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C10H16N4O2Si
MW: 252,346
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1475
Num Peaks: 167
 70 139; 71 32; 72 146; 76 25; 77 22; 
 78 12; 79 40; 80 55; 81 123; 82 47; 
 83 58; 84 506; 85 80; 86 107; 87 49; 
 88 31; 89 9; 90 5; 91 92; 92 11; 
 93 78; 94 294; 95 101; 96 39; 97 42; 
 98 92; 99 64; 100 166; 101 25; 102 58; 
 103 8; 104 20; 105 5; 106 22; 107 47; 
 108 70; 109 27; 110 31; 111 87; 112 35; 
 113 60; 114 22; 115 14; 116 10; 117 2; 
 118 16; 119 26; 120 45; 121 35; 122 77; 
 123 70; 124 40; 125 90; 126 38; 127 24; 
 128 7; 129 4; 130 5; 131 1; 132 2; 
 133 10; 134 15; 135 450; 136 83; 137 27; 
 138 26; 139 138; 140 67; 141 65; 142 10; 
 143 4; 144 1; 145 0; 146 0; 150 42; 
 151 25; 152 154; 153 39; 154 42; 155 19; 
 156 4; 157 1; 159 0; 160 0; 161 7; 
 162 5; 163 27; 164 9; 165 11; 166 50; 
 167 80; 168 26; 169 10; 170 3; 171 0; 
 174 0; 175 0; 176 2; 177 20; 178 171; 
 179 45; 180 87; 181 51; 182 63; 183 14; 
 184 4; 185 1; 189 1; 191 7; 192 5; 
 193 22; 194 35; 195 23; 196 20; 197 10; 
 198 3; 199 0; 205 2; 206 2; 207 78; 
 209 180; 210 59; 211 16; 212 4; 213 0; 
 215 0; 216 0; 218 1; 219 4; 220 1; 
 221 13; 222 9; 223 100; 224 21; 225 7; 
 226 1; 227 1; 228 1; 229 1; 230 1; 
 231 0; 233 1; 234 2; 235 10; 236 81; 
 237 1000; 238 169; 239 52; 240 5; 241 1; 
 242 1; 243 1; 244 2; 245 1; 246 1; 
 248 2; 249 1; 251 54; 252 691; 253 146; 
 254 43; 255 6; 256 1; 258 0; 259 0; 
 271 0; 295 0; 

Name: M001166_A193020-101-xxx_NA_655992,62_TRUE_MDN35_FAME_Hydantoin, 5-propionate- (4TMS)
Synon: MST N: Hydantoin, 5-propionate- (4TMS)
Synon: RI: 655992,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A193020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193020-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001166_NA_correct
Synon: METB N: 3- (2,5- Dioxo- 4- Imidazolidinyl)- propoic acid|2,5-dioxo-4-Imidazolidinepropanoic acid
Synon: METB N: Hydantoin-5-propionate
Synon: METB N: Hydantoin-5-Propionate
Synon: METB N: Hydantoin-propionate
Synon: METB CAS: 482373-04-6
Synon: METB KEGG: C05565
Synon: METB InChI: InChI=1S/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)
Synon: METB InChIKey: VWFWNXQAMGDPGG-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c07b896b-9878-45c0-a7f2-d4079ff03176.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H40N2O4Si4
MW: 460,864
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1476
Num Peaks: 105
 70 70; 71 20; 72 238; 76 20; 77 30; 
 82 18; 83 7; 84 48; 85 25; 86 18; 
 87 19; 88 8; 98 49; 99 27; 100 148; 
 101 39; 102 24; 103 8; 109 1; 112 12; 
 113 17; 114 11; 115 12; 116 73; 117 43; 
 118 5; 119 8; 126 34; 127 12; 129 14; 
 130 11; 131 115; 132 17; 133 85; 134 8; 
 140 8; 142 6; 145 9; 154 11; 155 5; 
 157 6; 158 28; 159 5; 162 12; 165 2; 
 166 7; 167 9; 169 6; 170 8; 172 15; 
 174 26; 175 5; 182 23; 183 10; 184 9; 
 188 4; 189 50; 190 9; 197 5; 198 7; 
 204 107; 205 19; 206 9; 207 3; 212 4; 
 230 6; 239 11; 240 6; 241 57; 242 13; 
 243 5; 253 5; 255 31; 256 13; 257 38; 
 269 7; 276 1; 281 5; 315 7; 316 10; 
 317 3; 327 15; 328 31; 329 1000; 330 334; 
 331 159; 332 32; 333 6; 343 22; 344 7; 
 345 3; 357 2; 372 7; 387 4; 419 2; 
 440 2; 445 15; 446 8; 447 4; 459 5; 
 460 64; 461 34; 462 14; 463 4; 526 1; 

Name: M001026_A193021-101-xxx_NA_665003,06_TRUE_MDN35_FAME_Pyridoxamine (3TMS)
Synon: MST N: Pyridoxamine (3TMS)
Synon: RI: 665003,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A193021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193021-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001026_NA_correct
Synon: METB N: 4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
Synon: METB N: PM
Synon: METB N: pyridoxamine
Synon: METB N: Pyridoxamine
Synon: METB KEGG: C00534
Synon: METB InChI: InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
Synon: METB InChIKey: NHZMQXZHNVQTQA-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d43cfc20-3593-4dbb-8e18-dac875ef1591.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H36N2O2Si3
MW: 384,737
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1477
Num Peaks: 262
 70 15; 71 12; 72 65; 76 34; 77 46; 
 78 14; 79 22; 80 11; 81 6; 82 5; 
 83 23; 84 17; 85 14; 86 17; 87 10; 
 88 7; 89 11; 90 5; 91 20; 92 12; 
 93 12; 94 15; 95 13; 96 7; 97 15; 
 98 8; 99 8; 100 22; 101 6; 102 40; 
 103 21; 104 24; 105 18; 106 35; 107 11; 
 108 7; 109 12; 110 9; 111 8; 112 3; 
 113 8; 114 6; 115 17; 116 14; 117 23; 
 118 19; 119 22; 120 21; 121 16; 122 11; 
 123 12; 124 13; 125 5; 126 3; 127 1; 
 128 2; 129 4; 130 72; 131 78; 132 53; 
 133 89; 134 28; 135 16; 136 18; 137 9; 
 138 8; 139 3; 140 2; 141 3; 142 2; 
 143 5; 144 4; 145 7; 146 111; 150 29; 
 151 10; 152 8; 153 3; 154 2; 155 3; 
 156 2; 157 3; 158 3; 159 3; 160 9; 
 161 7; 162 21; 163 13; 164 39; 165 16; 
 166 13; 167 4; 168 2; 169 2; 170 2; 
 171 2; 172 11; 173 5; 174 6; 175 9; 
 176 19; 177 18; 178 54; 179 30; 180 47; 
 181 12; 182 6; 183 2; 184 2; 185 1; 
 186 2; 187 3; 188 5; 189 13; 190 29; 
 191 25; 192 64; 193 36; 194 46; 195 16; 
 196 10; 197 3; 198 2; 199 1; 200 1; 
 201 2; 202 3; 203 7; 204 31; 205 266; 
 206 117; 207 119; 208 43; 209 12; 210 5; 
 211 2; 212 3; 213 1; 214 1; 215 0; 
 216 1; 217 2; 218 3; 219 9; 220 19; 
 221 172; 222 49; 223 21; 224 6; 225 2; 
 226 1; 227 0; 228 0; 229 0; 230 0; 
 231 0; 232 2; 233 2; 234 3; 235 5; 
 236 9; 237 5; 238 6; 239 2; 240 2; 
 241 1; 242 0; 243 0; 244 0; 245 0; 
 246 1; 247 2; 248 2; 249 4; 250 24; 
 251 25; 252 53; 253 19; 254 8; 255 2; 
 256 1; 257 1; 258 0; 259 0; 260 1; 
 261 1; 262 1; 263 4; 264 14; 265 19; 
 266 12; 267 6; 268 11; 269 3; 270 1; 
 271 1; 272 0; 273 0; 274 0; 275 0; 
 276 1; 277 3; 278 5; 279 89; 280 1000; 
 281 299; 282 119; 283 23; 284 9; 285 3; 
 286 3; 287 4; 288 4; 289 4; 290 3; 
 291 4; 292 3; 293 42; 294 113; 295 393; 
 296 115; 297 45; 298 9; 299 2; 300 1; 
 301 1; 302 1; 303 0; 309 1; 310 1; 
 311 1; 312 0; 313 0; 314 0; 315 0; 
 316 0; 317 0; 318 0; 321 0; 325 0; 
 326 0; 330 0; 331 0; 332 0; 333 0; 
 339 0; 347 0; 348 0; 353 1; 354 1; 
 355 0; 367 1; 368 1; 369 51; 370 19; 
 371 9; 372 2; 373 0; 381 0; 382 0; 
 383 0; 384 0; 

Name: M000000_A193023-101-xxx_NA_665106,31_PRED_MDN35_FAME_N6-Acetyl-lysine_2TMS
Synon: MST N: N6-Acetyl-lysine_2TMS
Synon: RI: 665106,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A193023-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A193023-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/092ab152-5f9a-4413-a866-7ebd951ddbee.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1478
Num Peaks: 150
 70 16; 71 7; 72 30; 76 12; 77 13; 
 78 6; 79 7; 80 5; 81 5; 82 25; 
 84 884; 85 54; 86 11; 87 7; 88 4; 
 89 3; 90 5; 91 4; 92 2; 93 6; 
 94 5; 95 5; 96 8; 97 9; 98 71; 
 99 11; 100 57; 101 11; 102 14; 103 9; 
 104 3; 105 2; 106 1; 107 1; 108 2; 
 109 2; 110 3; 111 3; 112 8; 113 4; 
 114 9; 115 25; 116 13; 117 12; 118 7; 
 119 4; 120 1; 121 1; 122 1; 123 3; 
 124 3; 126 1000; 127 76; 128 29; 129 13; 
 130 14; 131 11; 132 15; 133 16; 134 4; 
 135 5; 136 1; 137 1; 138 1; 139 1; 
 140 4; 141 3; 142 11; 143 22; 144 8; 
 145 10; 146 5; 150 1; 151 1; 152 2; 
 153 1; 154 8; 155 11; 156 23; 157 5; 
 158 10; 159 3; 160 2; 161 1; 163 1; 
 164 1; 165 1; 166 1; 167 2; 168 24; 
 169 4; 170 4; 171 2; 172 9; 173 4; 
 174 4; 175 1; 176 1; 177 1; 179 1; 
 181 1; 182 1; 183 1; 184 4; 185 4; 
 186 4; 187 1; 188 2; 189 1; 190 2; 
 191 1; 192 1; 193 1; 195 1; 196 1; 
 197 4; 198 4; 199 6; 200 2; 201 1; 
 202 2; 203 2; 204 1; 207 4; 208 1; 
 209 1; 210 1; 213 2; 215 91; 216 15; 
 217 4; 218 24; 219 5; 220 2; 221 1; 
 227 4; 228 1; 229 1; 230 1; 232 1; 
 242 2; 281 1; 285 1; 287 1; 299 2; 
 317 2; 332 5; 333 1; 359 1; 373 1; 

Name: M000056_A194001-101-xxx_NA_590143,5_TRUE_MDN35_FAME_Galactitol (6TMS)
Synon: MST N: Galactitol (6TMS)
Synon: RI: 590143,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A194001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A194001-101-xxx_
Synon: MST SEL MASS: 319|307|157|217|331
Synon: METB: M000056_D-_preferred
Synon: METB N: (2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: ALEXITOL SODIUM
Synon: METB N: D-Dulcitol
Synon: METB N: D-galactitol
Synon: METB N: D-Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: dulcitol
Synon: METB N: Dulcitol
Synon: METB N: Dulcose
Synon: METB N: galactitol
Synon: METB N: Galactitol
Synon: METB N: Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: Hexane-1,2,3,4,5,6-hexaol(mannitol)
Synon: METB N: meso-galactitol
Synon: METB N: Poly(ethylene glycol) dimethyl ether
Synon: METB CAS: 608-66-2
Synon: METB KEGG: C00031
Synon: METB MAPMAN: Galactitol
Synon: METB InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
Synon: METB InChIKey: FBPFZTCFMRRESA-GUCUJZIJSA-N
Synon: METB CLASS: Polyol (Hexitol)
Synon: METB: M000056_DL-_correct
Synon: METB N: (2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: ALEXITOL SODIUM
Synon: METB N: D-Dulcitol
Synon: METB N: D-galactitol
Synon: METB N: D-Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: dulcitol
Synon: METB N: Dulcitol
Synon: METB N: Dulcose
Synon: METB N: galactitol
Synon: METB N: Galactitol
Synon: METB N: Hexane-1,2,3,4,5,6-hexaol
Synon: METB N: Hexane-1,2,3,4,5,6-hexaol(mannitol)
Synon: METB N: meso-galactitol
Synon: METB N: Poly(ethylene glycol) dimethyl ether
Synon: METB KEGG: C00031
Synon: METB MAPMAN: Galactitol
Synon: METB InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2
Synon: METB InChIKey: FBPFZTCFMRRESA-UHFFFAOYSA-N
Synon: METB CLASS: Polyol (Hexitol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/69726c71-7238-4fdc-85fb-08c4af1e77b5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C24H62O6Si6
MW: 615,259
CAS#: NA
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1483
Num Peaks: 146
 70 8; 71 8; 72 61; 76 12; 81 22; 
 83 25; 84 16; 85 10; 87 54; 88 27; 
 89 142; 90 15; 97 36; 98 6; 99 24; 
 101 58; 102 12; 103 829; 104 79; 105 38; 
 111 8; 112 5; 113 54; 114 12; 115 63; 
 116 24; 117 315; 118 31; 119 27; 127 12; 
 129 211; 130 28; 131 73; 132 12; 133 147; 
 134 24; 135 15; 141 12; 142 4; 143 49; 
 144 6; 145 30; 146 7; 150 11; 151 5; 
 153 4; 155 14; 156 8; 157 157; 158 14; 
 159 11; 161 13; 162 3; 163 15; 167 3; 
 169 18; 170 10; 173 22; 175 21; 176 4; 
 177 11; 183 25; 184 4; 185 5; 189 102; 
 190 30; 191 139; 192 26; 193 12; 201 4; 
 202 3; 203 13; 204 204; 205 470; 206 98; 
 207 48; 208 7; 212 3; 213 4; 214 1; 
 215 8; 216 4; 217 1000; 218 244; 219 99; 
 220 17; 221 33; 222 8; 223 5; 229 46; 
 230 18; 231 82; 232 17; 233 7; 239 4; 
 243 31; 244 13; 247 15; 255 29; 256 7; 
 257 9; 259 36; 260 10; 261 4; 265 7; 
 277 43; 278 20; 279 9; 280 7; 291 25; 
 292 7; 293 4; 305 31; 306 23; 307 247; 
 308 71; 309 35; 310 7; 313 4; 314 2; 
 315 10; 316 2; 317 7; 318 7; 319 382; 
 320 120; 321 57; 322 12; 329 5; 330 4; 
 331 66; 332 23; 333 12; 334 6; 345 29; 
 346 10; 347 5; 348 2; 409 5; 410 3; 
 419 17; 420 8; 421 28; 422 12; 423 5; 
 434 3; 

Name: M000035_A194002-101-xxx_NA_659029,31_TRUE_MDN35_FAME_Tyrosine (3TMS)
Synon: MST N: Tyrosine (3TMS)
Synon: RI: 659029,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A194002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A194002-101-xxx_
Synon: MST SEL MASS: 218|280|354|179|100
Synon: METB: M000035_L-_preferred
Synon: METB N: (-)-alpha-amino-p-hydroxyhydrocinnamic acid
Synon: METB N: (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
Synon: METB N: (S)-2-Amino-3-(4-hydroxyphenyl)propionic acid
Synon: METB N: (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid
Synon: METB N: (S)-3-(p-Hydroxyphenyl)alanine
Synon: METB N: (S)-alpha-amino-4-hydroxybenzenepropanoic acid
Synon: METB N: 2-amino-3-(4-hydroxyphenyl)propanoic acid
Synon: METB N: 2-Amino-3-(p-hydroxyphenyl)propionic acid
Synon: METB N: 3-(p-Hydroxyphenyl)alanine
Synon: METB N: 4-hydroxy-L-phenylalanine
Synon: METB N: L-Tyrosin
Synon: METB N: L-tyrosine
Synon: METB N: L-Tyrosine
Synon: METB N: tirosina
Synon: METB N: Tyr
Synon: METB N: Tyrosin
Synon: METB N: tyrosine
Synon: METB N: Tyrosine
Synon: METB N: TYROSINE
Synon: METB N: Tyrosine, DL-
Synon: METB N: Tyrosine, L-
Synon: METB N: Y
Synon: METB CAS: 60-18-4
Synon: METB KEGG: C00082
Synon: METB MAPMAN: tyrosine
Synon: METB InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
Synon: METB InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000035_DL-_correct
Synon: METB N: (-)-alpha-amino-p-hydroxyhydrocinnamic acid
Synon: METB N: (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
Synon: METB N: (S)-2-Amino-3-(4-hydroxyphenyl)propionic acid
Synon: METB N: (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid
Synon: METB N: (S)-3-(p-Hydroxyphenyl)alanine
Synon: METB N: (S)-alpha-amino-4-hydroxybenzenepropanoic acid
Synon: METB N: 2-amino-3-(4-hydroxyphenyl)propanoic acid
Synon: METB N: 2-Amino-3-(p-hydroxyphenyl)propionic acid
Synon: METB N: 3-(p-Hydroxyphenyl)alanine
Synon: METB N: 4-hydroxy-L-phenylalanine
Synon: METB N: L-Tyrosin
Synon: METB N: L-tyrosine
Synon: METB N: L-Tyrosine
Synon: METB N: tirosina
Synon: METB N: Tyr
Synon: METB N: Tyrosin
Synon: METB N: tyrosine
Synon: METB N: Tyrosine
Synon: METB N: TYROSINE
Synon: METB N: Tyrosine, DL-
Synon: METB N: Tyrosine, L-
Synon: METB N: Y
Synon: METB CAS: 556-03-6
Synon: METB KEGG: C00082
Synon: METB MAPMAN: tyrosine
Synon: METB InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
Synon: METB InChIKey: OUYCCCASQSFEME-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5895d811-b04c-40cc-92f3-4e3015b72756.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H35NO3Si3
MW: 397,732
CAS#: NA
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1484
Num Peaks: 113
 70 9; 71 11; 72 30; 76 13; 77 25; 
 78 9; 79 8; 82 6; 83 5; 84 7; 
 85 8; 86 19; 87 8; 88 3; 89 17; 
 90 12; 91 31; 92 4; 93 4; 95 4; 
 98 3; 99 3; 100 364; 101 47; 102 22; 
 103 32; 104 7; 105 18; 106 3; 107 6; 
 109 2; 115 16; 116 7; 117 27; 118 14; 
 119 13; 121 5; 128 3; 130 42; 131 33; 
 132 45; 133 50; 134 12; 135 20; 136 3; 
 137 3; 143 3; 144 6; 145 8; 146 12; 
 150 8; 151 9; 158 6; 159 8; 160 13; 
 161 9; 162 5; 163 38; 164 14; 165 18; 
 166 3; 172 3; 174 13; 175 10; 176 12; 
 177 12; 178 4; 179 127; 180 28; 181 9; 
 182 3; 188 3; 190 9; 191 5; 192 26; 
 193 8; 194 2; 202 2; 203 9; 204 2; 
 205 2; 207 10; 208 3; 209 2; 217 5; 
 218 1000; 219 209; 220 95; 221 13; 222 3; 
 223 7; 248 3; 249 2; 250 3; 264 3; 
 265 13; 266 4; 267 2; 278 3; 279 7; 
 280 105; 281 29; 282 11; 283 2; 292 5; 
 293 2; 354 25; 355 13; 356 6; 357 2; 
 382 12; 383 5; 384 2; 

Name: M000690_A194003-101-xxx_NA_624653,5_TRUE_MDN35_FAME_Galacturonic acid (1MEOX) (5TMS) MP
Synon: MST N: Galacturonic acid (1MEOX) (5TMS) MP
Synon: RI: 624653,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A194003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A194003-101-xxx_
Synon: MST SEL MASS: 333|160|423|292|364
Synon: METB: M000690_D-_preferred
Synon: METB N: (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
Synon: METB N: aldehydo-D-galacturonic acid
Synon: METB N: D-galacturonic acid
Synon: METB N: D-Galacturonic acid monohydrate
Synon: METB N: Galacturonic acid
Synon: METB N: Galacturonic acid monohydrate
Synon: METB CAS: 685-73-4
Synon: METB KEGG: C00333
Synon: METB CLASS: Acid (Hexuronic)
Synon: METB: M000690_DL-_correct
Synon: METB N: (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
Synon: METB N: aldehydo-D-galacturonic acid
Synon: METB N: D-galacturonic acid
Synon: METB N: D-Galacturonic acid monohydrate
Synon: METB N: Galacturonic acid
Synon: METB KEGG: C16245
Synon: METB InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)
Synon: METB InChIKey: IAJILQKETJEXLJ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hexuronic)
Synon: METB: M000690_L-_rare
Synon: METB N: (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
Synon: METB N: aldehydo-D-galacturonic acid
Synon: METB N: D-galacturonic acid
Synon: METB N: D-Galacturonic acid monohydrate
Synon: METB N: Galacturonic acid
Synon: METB KEGG: C16245
Synon: METB InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1
Synon: METB InChIKey: IAJILQKETJEXLJ-RSJOWCBRSA-N
Synon: METB CLASS: Acid (Hexuronic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c280058f-2d3c-4951-8563-3c9a544d4580.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C22H53NO7Si5
MW: 584,087
CAS#: NA
Comment: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1485
Num Peaks: 159
 70 32; 71 128; 76 19; 77 25; 82 24; 
 83 27; 84 19; 85 64; 86 22; 87 19; 
 88 8; 89 219; 90 19; 91 17; 98 7; 
 99 42; 100 51; 101 39; 102 61; 103 147; 
 104 18; 105 116; 106 12; 111 8; 112 16; 
 113 21; 114 49; 115 32; 116 21; 117 49; 
 118 12; 119 25; 126 8; 127 19; 128 20; 
 129 81; 130 47; 131 99; 132 20; 133 227; 
 134 37; 135 20; 140 5; 141 7; 142 22; 
 143 283; 144 44; 145 36; 146 15; 150 11; 
 151 6; 152 4; 155 4; 156 4; 157 10; 
 158 25; 160 950; 161 123; 162 45; 163 46; 
 164 6; 168 8; 171 101; 172 36; 173 22; 
 174 17; 175 17; 177 9; 182 4; 185 10; 
 186 14; 187 7; 189 208; 190 50; 191 82; 
 192 17; 193 8; 200 6; 201 9; 202 7; 
 203 9; 204 104; 205 32; 206 11; 207 25; 
 208 7; 210 4; 214 8; 215 13; 216 45; 
 217 150; 218 36; 219 110; 220 22; 221 58; 
 222 12; 223 13; 228 11; 229 7; 230 8; 
 231 42; 232 16; 233 14; 234 15; 240 7; 
 242 6; 244 6; 245 20; 246 12; 247 6; 
 248 6; 256 13; 257 7; 261 8; 262 13; 
 263 9; 274 45; 275 11; 276 9; 277 50; 
 278 17; 279 11; 291 19; 292 47; 293 19; 
 294 7; 303 14; 304 9; 305 97; 306 34; 
 307 16; 308 4; 314 23; 315 6; 318 18; 
 319 8; 321 7; 322 4; 330 9; 332 22; 
 333 1000; 334 315; 335 157; 336 35; 337 8; 
 345 10; 364 44; 365 18; 366 7; 367 6; 
 388 15; 389 7; 393 21; 394 9; 395 10; 
 419 13; 423 51; 424 21; 425 12; 

Name: M000127_A194004-101-xxx_NA_668169,31_PRED_MDN35_FAME_Indole-3-acetic acid, 1H- (1TMS)
Synon: MST N: Indole-3-acetic acid, 1H- (1TMS)
Synon: RI: 668169,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A194004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A194004-101-xxx_
Synon: MST SEL MASS: 130|247|232|188|157
Synon: METB: M000127_no_preferred
Synon: METB N: (indol-3-yl)acetic acid
Synon: METB N: 1H-indol-3-ylacetic acid
Synon: METB N: 2-(indol-3-yl)ethanoic acid
Synon: METB N: 3-Indoleacetic acid
Synon: METB N: 3-Indolylacetic acid Pestanal
Synon: METB N: 3-Indolylessigsaeure
Synon: METB N: heteroauxin
Synon: METB N: Heteroauxin
Synon: METB N: IAA
Synon: METB N: IAA|Heteroanxin
Synon: METB N: IES
Synon: METB N: indole-3-acetic acid
Synon: METB N: Indole-3-acetic acid
Synon: METB N: Indole-3-acetic acid, 1H-
Synon: METB N: Indoleacetic acid
Synon: METB CAS: 87-51-4
Synon: METB KEGG: C00954
Synon: METB MAPMAN: Indole-3-acetate
Synon: METB InChI: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
Synon: METB InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N
Synon: METB CLASS: Indole
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/11f0b14d-8edc-4774-8c37-a77a3ff01fd5.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C13H17NO2Si
MW: 247,366
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1486
Num Peaks: 61
 70 2; 71 2; 72 9; 76 52; 77 144; 
 78 18; 79 5; 86 2; 87 4; 88 2; 
 89 9; 90 3; 91 3; 93 1; 98 2; 
 99 2; 100 3; 101 23; 102 89; 103 90; 
 104 10; 105 2; 114 1; 115 6; 116 21; 
 117 9; 127 3; 128 56; 129 125; 130 1000; 
 131 99; 132 6; 143 4; 144 11; 145 5; 
 157 16; 158 6; 160 5; 161 2; 162 1; 
 170 2; 172 4; 176 6; 184 2; 186 22; 
 187 6; 188 49; 189 7; 190 2; 200 1; 
 202 22; 203 43; 204 34; 205 10; 232 53; 
 233 13; 234 4; 246 20; 247 181; 248 32; 
 249 11; 

Name: M000224_A194005-101-xxx_NA_685879,75_TRUE_MDN35_FAME_Coniferylalcohol, trans- (2TMS)
Synon: MST N: Coniferylalcohol, trans- (2TMS)
Synon: RI: 685879,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A194005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A194005-101-xxx_
Synon: MST SEL MASS: 324|293|235|309|219
Synon: METB: M000224_E-_preferred
Synon: METB N: 2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl)-
Synon: METB N: 4-(3-Hydroxy-1-propenyl)-2-methoxyphenol
Synon: METB N: 4-[(1E)-3-hydroxy-1-propenyl]-2-methoxyphenol
Synon: METB N: 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol
Synon: METB N: 4-hydroxy-3-methoxycinnamic alcohol
Synon: METB N: 4-Hydroxy-3-methoxycinnamyl alcohol
Synon: METB N: coniferol
Synon: METB N: coniferyl alcohol
Synon: METB N: Coniferyl alcohol
Synon: METB N: Coniferylalcohol, trans-
Synon: METB CAS: 458-35-5
Synon: METB KEGG: C00590
Synon: METB MAPMAN: Coniferyl alcohol
Synon: METB InChI: InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+
Synon: METB InChIKey: JMFRWRFFLBVWSI-NSCUHMNNSA-N
Synon: METB CLASS: Alcohol (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cb887525-ae5e-43ea-87f4-ee175e866bc2.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C16H28O3Si2
MW: 324,563
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1487
Num Peaks: 138
 71 27; 72 60; 76 94; 77 221; 78 53; 
 79 48; 82 43; 83 29; 85 27; 87 24; 
 88 44; 89 245; 90 44; 91 216; 92 30; 
 93 20; 94 35; 95 60; 99 17; 101 43; 
 102 154; 103 486; 104 71; 105 77; 107 20; 
 109 15; 111 21; 113 67; 114 23; 115 290; 
 116 109; 117 93; 118 27; 119 196; 120 22; 
 121 24; 123 9; 124 11; 125 13; 126 8; 
 127 49; 128 125; 129 169; 130 68; 131 651; 
 132 124; 133 152; 134 50; 135 62; 136 34; 
 137 19; 139 10; 140 9; 143 25; 144 17; 
 145 91; 150 18; 151 64; 159 31; 160 25; 
 161 96; 162 86; 163 66; 164 16; 165 25; 
 166 51; 167 12; 173 80; 174 96; 175 79; 
 176 19; 177 93; 178 23; 179 80; 180 21; 
 181 16; 185 23; 186 14; 187 54; 188 26; 
 189 175; 190 56; 191 96; 192 163; 193 97; 
 194 32; 195 13; 201 18; 203 477; 204 1000; 
 205 455; 206 146; 207 54; 208 11; 209 45; 
 210 9; 217 27; 219 221; 220 101; 221 61; 
 222 17; 223 52; 224 10; 233 65; 234 138; 
 235 459; 236 104; 237 31; 249 18; 250 10; 
 251 17; 253 20; 263 18; 265 21; 267 39; 
 268 12; 277 10; 279 25; 280 11; 281 32; 
 282 11; 291 6; 292 16; 293 724; 294 525; 
 295 190; 296 54; 297 109; 298 30; 299 11; 
 309 188; 310 58; 311 23; 323 142; 324 844; 
 325 245; 326 94; 327 16; 

Name: M000000_A194006-101-xxx_NA_665728,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 665728,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A194006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A194006-101-xxx_
Synon: MST SEL MASS: 244|117|205|215|89
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/79a3773a-2d31-4e93-810d-9f040895a4ab.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1488
Num Peaks: 410
 70 45; 71 145; 72 65; 76 33; 77 33; 
 80 26; 81 2; 82 12; 83 156; 84 142; 
 85 116; 86 73; 87 82; 88 70; 89 526; 
 90 38; 91 53; 92 71; 93 18; 94 3; 
 95 6; 96 29; 97 17; 98 82; 99 48; 
 100 127; 101 121; 102 32; 103 38; 104 8; 
 105 24; 107 15; 108 18; 109 36; 110 106; 
 111 116; 112 77; 113 5; 114 6; 115 14; 
 116 41; 117 1000; 118 92; 119 56; 120 21; 
 121 9; 122 51; 123 51; 124 35; 125 9; 
 126 121; 127 45; 128 27; 129 3; 130 11; 
 131 62; 132 6; 133 150; 134 12; 135 33; 
 136 3; 138 6; 139 11; 140 48; 142 2; 
 143 38; 144 30; 145 5; 146 30; 150 95; 
 151 11; 152 12; 153 5; 154 8; 155 8; 
 156 6; 157 8; 158 29; 159 9; 161 17; 
 163 9; 164 5; 165 23; 166 6; 167 2; 
 168 14; 169 2; 170 5; 171 8; 172 24; 
 174 85; 175 9; 176 6; 177 3; 178 2; 
 179 30; 180 23; 181 14; 182 3; 183 17; 
 184 47; 185 64; 186 21; 187 29; 188 17; 
 193 8; 194 9; 196 5; 197 12; 198 5; 
 199 14; 200 5; 203 3; 205 369; 206 71; 
 207 24; 211 3; 212 6; 213 15; 214 11; 
 215 68; 216 15; 220 168; 221 9; 222 132; 
 223 6; 224 21; 226 2; 227 18; 228 8; 
 229 3; 230 2; 231 9; 232 6; 235 14; 
 237 2; 238 6; 239 5; 241 8; 242 3; 
 243 33; 244 814; 245 121; 246 48; 247 2; 
 248 3; 249 8; 251 14; 252 2; 253 8; 
 254 3; 255 74; 256 32; 257 64; 258 18; 
 259 42; 264 2; 266 12; 267 3; 268 6; 
 269 18; 270 15; 271 6; 272 3; 273 5; 
 276 9; 278 6; 281 11; 282 17; 283 6; 
 284 21; 285 14; 286 14; 287 14; 288 6; 
 289 5; 290 121; 291 18; 292 127; 293 17; 
 294 64; 295 18; 296 15; 298 6; 299 2; 
 301 8; 304 3; 307 5; 308 2; 309 3; 
 313 9; 314 5; 319 11; 320 8; 321 8; 
 325 2; 328 12; 329 12; 330 5; 335 8; 
 337 3; 338 3; 339 5; 340 5; 341 14; 
 342 8; 343 2; 344 6; 345 5; 346 8; 
 347 3; 348 9; 349 11; 351 2; 354 12; 
 355 6; 356 5; 357 3; 358 11; 361 12; 
 362 3; 364 2; 365 12; 366 8; 367 6; 
 370 3; 371 11; 373 21; 374 175; 375 74; 
 376 39; 377 11; 378 9; 379 9; 380 15; 
 381 5; 382 14; 383 9; 384 12; 386 2; 
 387 5; 388 8; 389 3; 390 6; 391 8; 
 392 8; 393 2; 394 3; 397 3; 399 2; 
 402 11; 403 3; 404 9; 405 2; 408 2; 
 409 5; 410 5; 411 2; 412 3; 413 2; 
 415 3; 416 3; 417 11; 418 5; 420 2; 
 421 5; 422 11; 423 6; 424 9; 425 5; 
 426 6; 427 2; 428 6; 429 6; 430 6; 
 431 5; 432 2; 434 5; 435 11; 436 6; 
 437 3; 438 9; 440 2; 441 6; 442 2; 
 443 2; 444 8; 445 12; 447 5; 448 11; 
 449 2; 450 8; 451 3; 453 9; 454 8; 
 455 5; 456 3; 457 6; 458 8; 459 9; 
 460 9; 461 5; 462 8; 463 14; 464 6; 
 465 5; 466 5; 467 5; 468 11; 470 5; 
 471 11; 472 3; 473 11; 474 5; 475 3; 
 476 5; 477 6; 478 5; 479 6; 480 11; 
 481 14; 482 2; 483 3; 484 15; 485 11; 
 486 5; 487 6; 489 2; 490 3; 492 11; 
 494 3; 495 11; 496 5; 497 11; 498 6; 
 500 12; 501 8; 502 5; 503 9; 504 2; 
 505 3; 506 8; 507 6; 508 6; 510 8; 
 511 6; 512 3; 515 3; 516 8; 518 2; 
 520 9; 521 8; 522 5; 523 15; 524 6; 
 526 12; 527 14; 528 2; 529 15; 530 8; 
 531 5; 533 8; 534 5; 535 6; 536 8; 
 537 3; 539 3; 540 3; 541 11; 542 3; 
 544 2; 546 6; 547 2; 548 5; 549 12; 
 550 8; 552 3; 554 3; 555 6; 556 3; 
 557 5; 558 5; 561 2; 562 3; 563 5; 
 564 3; 566 5; 569 2; 570 2; 572 3; 
 574 3; 575 3; 576 3; 578 2; 579 3; 
 580 2; 581 2; 582 3; 583 3; 584 5; 
 585 2; 586 2; 587 2; 590 5; 591 3; 
 592 3; 593 2; 594 2; 595 2; 596 2; 

Name: M000000_A194007-101-xxx_NA_666247,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 666247,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A194007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A194007-101-xxx_
Synon: MST SEL MASS: 133|204|391|231|305
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/31577b53-03fc-4752-80cc-0b1c937bcf1c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1489
Num Peaks: 117
 70 6; 71 10; 76 14; 77 13; 81 20; 
 83 9; 85 39; 87 20; 89 84; 90 6; 
 91 6; 97 6; 99 17; 101 82; 103 314; 
 104 26; 105 16; 109 8; 111 11; 113 22; 
 115 25; 117 333; 118 25; 119 40; 127 11; 
 129 285; 130 28; 131 106; 133 219; 134 22; 
 135 17; 141 8; 143 76; 145 38; 150 13; 
 151 7; 153 5; 155 27; 157 55; 158 5; 
 160 110; 161 25; 162 5; 163 16; 169 71; 
 170 10; 171 10; 173 39; 175 29; 177 32; 
 179 3; 183 10; 185 7; 187 8; 189 269; 
 191 254; 192 36; 193 14; 199 12; 201 13; 
 204 1000; 206 207; 207 56; 208 10; 215 13; 
 217 548; 218 176; 219 108; 220 26; 221 38; 
 222 6; 227 10; 229 14; 231 136; 232 19; 
 233 20; 234 5; 235 8; 243 66; 244 10; 
 245 11; 247 23; 255 8; 257 13; 261 28; 
 262 5; 263 5; 265 7; 271 22; 273 13; 
 275 9; 290 29; 291 38; 292 10; 293 5; 
 301 23; 303 27; 305 72; 306 16; 307 8; 
 317 51; 318 11; 319 21; 321 6; 331 11; 
 332 11; 333 7; 335 5; 345 28; 346 6; 
 347 7; 349 11; 361 22; 391 62; 392 15; 
 393 9; 435 7; 

Name: M000337_A194008-101-xxx_NA_665435,31_PRED_MDN35_FAME_Calystegine C1 (1MEOX) (TMS)
Synon: MST N: Calystegine C1 (1MEOX) (TMS)
Synon: RI: 665435,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A194008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A194008-101-xxx_
Synon: MST SEL MASS: 304|549|580|346|376
Synon: METB: M000337_NA_preferred
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,4,6-pentaol
Synon: METB N: Calystegine C1
Synon: METB MAPMAN: Calystegine C1
Synon: METB InChI: InChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2/t2-,3-,4+,5-,6+,7-/m1/s1
Synon: METB InChIKey: GGOJRYWHKVYFQK-XQCVOTFFSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3d2101da-34c2-47fe-97ce-faea68290a07.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C23H56N2O5Si5
MW: 581,129
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1490
Num Peaks: 242
 70 32; 71 24; 76 34; 77 10; 80 33; 
 81 33; 82 40; 83 22; 84 56; 85 40; 
 86 57; 87 32; 89 383; 90 51; 91 24; 
 92 8; 93 34; 94 9; 95 8; 96 8; 
 97 8; 98 44; 100 353; 101 379; 102 323; 
 103 540; 104 64; 105 61; 106 8; 107 8; 
 108 17; 109 8; 110 24; 111 24; 112 52; 
 113 61; 114 124; 115 96; 116 148; 117 134; 
 118 43; 119 56; 120 8; 122 8; 123 8; 
 124 10; 125 24; 126 96; 128 234; 129 190; 
 130 127; 131 199; 133 696; 134 89; 135 44; 
 136 8; 137 8; 138 9; 139 35; 140 80; 
 141 82; 142 183; 143 85; 144 69; 145 35; 
 150 18; 151 17; 152 35; 153 87; 154 66; 
 156 329; 157 71; 158 61; 159 35; 160 17; 
 161 9; 162 36; 163 59; 164 17; 165 27; 
 167 233; 168 85; 169 34; 170 25; 172 249; 
 173 73; 174 46; 175 17; 176 9; 179 17; 
 180 36; 181 27; 182 100; 183 141; 184 43; 
 185 17; 186 27; 187 28; 188 101; 189 93; 
 190 99; 191 134; 192 29; 193 18; 194 8; 
 195 8; 196 10; 197 19; 198 39; 199 18; 
 200 75; 202 288; 203 455; 204 266; 205 90; 
 206 26; 207 42; 208 10; 209 8; 211 9; 
 212 18; 213 52; 214 111; 216 379; 217 277; 
 218 78; 219 28; 220 10; 221 18; 222 8; 
 223 9; 225 10; 226 19; 228 380; 229 198; 
 230 84; 231 23; 232 32; 233 10; 239 51; 
 240 83; 241 93; 243 835; 244 272; 245 108; 
 246 136; 247 34; 248 12; 253 19; 255 550; 
 256 238; 257 223; 258 67; 259 21; 260 10; 
 262 11; 264 10; 265 10; 266 10; 267 10; 
 268 10; 269 10; 270 42; 271 23; 273 453; 
 274 106; 275 73; 276 14; 277 22; 278 10; 
 279 21; 280 13; 281 20; 282 10; 283 9; 
 285 25; 286 13; 287 12; 288 24; 289 10; 
 290 33; 291 12; 295 10; 297 20; 298 9; 
 301 14; 302 12; 304 1000; 305 309; 306 144; 
 307 36; 308 10; 313 10; 314 28; 315 27; 
 316 14; 317 13; 327 14; 328 12; 329 40; 
 331 13; 343 15; 345 364; 346 846; 347 344; 
 348 141; 349 33; 350 10; 355 15; 356 30; 
 357 22; 358 14; 359 12; 360 10; 361 27; 
 362 11; 369 112; 370 47; 371 24; 376 585; 
 377 199; 378 96; 379 22; 385 14; 387 40; 
 388 13; 459 45; 460 25; 461 13; 475 16; 
 549 71; 550 62; 551 33; 552 17; 565 32; 
 566 23; 567 12; 580 290; 581 187; 582 108; 
 583 36; 584 12; 

Name: M000643_A194009-101-xxx_NA_660551,44_TRUE_MDN35_FAME_Glucaric acid-1,4-lactone (4TMS)
Synon: MST N: Glucaric acid-1,4-lactone (4TMS)
Synon: RI: 660551,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A194009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A194009-101-xxx_
Synon: MST SEL MASS: 217|244|480|465|347
Synon: METB: M000643_D-_preferred
Synon: METB N: Glucaric acid-1,4-lactone
Synon: METB InChI: InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4+/m1/s1
Synon: METB InChIKey: XECPAIJNBXCOBO-MMPJQOAZSA-N
Synon: METB CLASS: Acid (Hexaric, lactone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/55cf199f-5b4e-4f84-9d05-4b9f2c3f1d2f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H40O7Si4
MW: 480,848
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1491
Num Peaks: 217
 70 16; 71 20; 72 81; 76 31; 77 30; 
 81 8; 83 58; 84 8; 85 28; 86 7; 
 87 29; 88 6; 89 18; 90 2; 91 2; 
 92 1; 93 4; 95 40; 96 5; 97 6; 
 98 6; 99 40; 100 8; 101 55; 102 179; 
 103 266; 104 31; 105 24; 106 2; 107 2; 
 109 3; 111 36; 112 8; 113 70; 114 10; 
 115 49; 116 27; 117 83; 118 11; 119 47; 
 120 6; 121 5; 123 2; 125 7; 126 9; 
 127 47; 128 8; 129 246; 130 145; 131 175; 
 132 29; 133 406; 134 56; 135 44; 136 4; 
 137 2; 139 2; 140 2; 141 32; 142 10; 
 143 401; 144 51; 145 31; 146 7; 150 21; 
 151 11; 153 2; 154 6; 155 6; 156 13; 
 157 39; 158 6; 159 16; 160 3; 161 15; 
 162 3; 163 17; 164 3; 165 2; 167 1; 
 169 65; 170 9; 171 18; 172 7; 173 16; 
 174 3; 175 13; 176 3; 177 63; 178 10; 
 179 6; 180 1; 182 1; 183 7; 184 4; 
 185 16; 186 3; 187 22; 188 5; 189 174; 
 190 36; 191 90; 192 16; 193 24; 194 4; 
 195 2; 199 5; 200 2; 201 30; 202 6; 
 203 19; 204 146; 205 46; 206 15; 207 27; 
 208 6; 209 3; 211 3; 213 3; 215 40; 
 216 19; 217 1000; 218 203; 219 182; 220 44; 
 221 79; 222 17; 223 9; 228 2; 229 16; 
 230 25; 231 31; 232 7; 233 21; 234 4; 
 235 3; 241 4; 242 1; 243 15; 244 251; 
 245 96; 246 33; 247 10; 248 2; 249 2; 
 256 1; 257 63; 258 14; 259 11; 260 2; 
 261 4; 263 2; 265 2; 272 2; 273 9; 
 274 3; 275 6; 277 4; 278 3; 279 5; 
 285 85; 286 19; 287 9; 291 50; 292 86; 
 293 27; 294 11; 303 22; 304 9; 305 70; 
 306 20; 307 11; 308 2; 317 1; 318 13; 
 319 34; 320 11; 321 5; 322 1; 330 1; 
 331 56; 332 18; 333 28; 334 18; 335 15; 
 336 6; 337 2; 345 15; 346 7; 347 54; 
 348 16; 349 7; 350 2; 362 9; 363 6; 
 364 3; 375 11; 376 3; 377 3; 378 2; 
 379 24; 380 10; 381 5; 390 5; 419 5; 
 420 2; 421 2; 437 4; 438 2; 464 3; 
 465 29; 466 12; 467 6; 479 3; 480 33; 
 481 14; 482 7; 

Name: M000803_A194010-101-xxx_NA_667803,12_PRED_MDN35_FAME_Gallic acid ethyl ester (3TMS)
Synon: MST N: Gallic acid ethyl ester (3TMS)
Synon: RI: 667803,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A194010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A194010-101-xxx_
Synon: MST SEL MASS: 281|414|399|179|239
Synon: METB: M000803_NA_preferred
Synon: METB N: Benzoic acid, 3,4,5-trihydroxy-, ethyl ester
Synon: METB N: Ethyl 3,4,5-trihydroxybenzoate
Synon: METB N: ethyl gallate
Synon: METB N: ethylgallate
Synon: METB N: Gallic acid ethyl ester
Synon: METB CAS: 831-61-8
Synon: METB InChI: InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
Synon: METB InChIKey: VFPFQHQNJCMNBZ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/afda240a-851b-4cd3-8353-9a6627b8e0fc.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H34O5Si3
MW: 414,716
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1492
Num Peaks: 159
 70 4; 76 4; 77 20; 79 11; 80 4; 
 81 2; 83 9; 85 6; 89 6; 90 4; 
 91 21; 92 2; 96 5; 97 5; 103 13; 
 104 4; 105 13; 106 4; 107 5; 109 4; 
 111 4; 112 2; 115 10; 117 7; 118 5; 
 119 16; 120 2; 121 5; 123 2; 124 2; 
 128 2; 129 2; 131 20; 133 97; 134 12; 
 135 24; 136 6; 143 4; 150 5; 151 6; 
 152 2; 153 4; 155 2; 156 1; 157 5; 
 158 2; 161 5; 163 7; 164 6; 167 9; 
 168 4; 169 1; 172 1; 173 1; 177 11; 
 179 93; 180 16; 181 16; 182 4; 184 1; 
 188 2; 191 11; 192 5; 193 21; 194 4; 
 195 11; 196 2; 197 6; 202 1; 203 1; 
 205 4; 207 29; 208 11; 209 21; 210 9; 
 211 15; 212 5; 215 1; 221 5; 223 12; 
 224 2; 225 5; 228 1; 235 5; 236 1; 
 237 23; 238 6; 239 98; 240 21; 241 7; 
 242 2; 247 1; 249 2; 250 1; 251 16; 
 252 5; 253 20; 254 9; 255 6; 256 1; 
 258 1; 265 5; 266 2; 267 13; 268 5; 
 269 2; 270 1; 279 4; 281 1000; 282 222; 
 283 105; 284 17; 285 4; 287 1; 293 1; 
 295 15; 296 5; 297 1; 299 1; 306 1; 
 309 1; 311 83; 312 18; 313 10; 325 1; 
 326 17; 327 7; 328 2; 333 1; 341 6; 
 342 2; 344 1; 351 1; 355 6; 356 1; 
 367 1; 369 47; 370 17; 371 5; 372 2; 
 383 1; 399 26; 400 9; 401 5; 402 1; 
 405 2; 406 1; 414 353; 415 119; 416 55; 
 417 12; 418 2; 425 1; 445 1; 451 1; 
 504 1; 513 1; 522 1; 550 1; 

Name: M000657_A194013-101-xxx_NA_667708,25_TRUE_MDN35_FAME_Hydrocaffeic acid (3TMS)
Synon: MST N: Hydrocaffeic acid (3TMS)
Synon: RI: 667708,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A194013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A194013-101-xxx_
Synon: MST SEL MASS: 179|267|280|398|383
Synon: METB: M000657_E-_preferred
Synon: METB N: 3-(3,4-dihydroxyphenyl)propanoic acid
Synon: METB N: 3-(3,4-dihydroxyphenyl)propionic acid
Synon: METB N: 3,4-dihydroxybenzenepropanoic acid
Synon: METB N: 3,4-dihydroxyhydrocinnamic acid
Synon: METB N: 3,4-Dihydroxyhydrocinnamic acid
Synon: METB N: 3,4-dihydroxyphenylpropionic acid
Synon: METB N: dihydrocaffeic acid
Synon: METB N: hydrocaffeic acid
Synon: METB N: Hydrocaffeic acid
Synon: METB N: Hydrocinnamic acid, 3,4-dihydroxy-
Synon: METB N: Propanoic acid, 3-(3,4-dihydroxyphenyl)-
Synon: METB CAS: 1078-61-1
Synon: METB KEGG: C10447
Synon: METB MAPMAN: 3,4-Dihydroxyhydrocinnamate
Synon: METB InChI: InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
Synon: METB InChIKey: DZAUWHJDUNRCTF-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c26a41bc-aa7c-4c45-8718-f582679dbfec.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H34O4Si3
MW: 398,717
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1493
Num Peaks: 340
 70 5; 71 5; 72 24; 76 16; 77 30; 
 78 6; 79 5; 80 0; 81 1; 82 15; 
 83 7; 84 2; 85 5; 86 1; 87 5; 
 88 4; 89 12; 90 4; 91 26; 92 3; 
 93 4; 94 1; 95 6; 96 1; 97 3; 
 98 0; 99 9; 100 1; 101 6; 102 4; 
 103 17; 104 9; 105 26; 106 3; 107 4; 
 108 1; 109 3; 110 1; 111 1; 112 0; 
 113 1; 114 1; 115 23; 116 15; 117 24; 
 118 6; 119 21; 120 3; 121 6; 122 1; 
 123 3; 124 0; 125 1; 126 0; 127 1; 
 128 2; 129 6; 130 1; 131 25; 132 4; 
 133 42; 134 7; 135 14; 136 6; 137 6; 
 138 1; 139 1; 140 0; 141 1; 142 0; 
 143 3; 144 1; 145 5; 146 1; 150 13; 
 151 16; 152 2; 153 2; 154 0; 155 1; 
 156 0; 157 1; 158 0; 159 2; 160 2; 
 161 14; 162 15; 163 17; 164 5; 165 6; 
 166 4; 167 2; 168 1; 169 1; 170 0; 
 171 0; 172 0; 173 1; 174 1; 175 4; 
 176 1; 177 23; 178 12; 179 1000; 180 168; 
 181 55; 182 6; 183 1; 184 1; 185 1; 
 186 0; 187 1; 188 0; 189 3; 190 2; 
 191 11; 192 51; 193 67; 194 13; 195 7; 
 196 1; 197 1; 198 0; 199 0; 200 0; 
 201 0; 202 0; 203 4; 204 1; 205 6; 
 206 2; 207 10; 208 2; 209 6; 210 1; 
 211 1; 212 0; 213 0; 214 0; 215 0; 
 216 0; 217 1; 218 1; 219 6; 220 2; 
 221 10; 222 2; 223 10; 224 2; 225 1; 
 226 0; 227 0; 228 0; 229 0; 230 0; 
 231 0; 232 0; 233 2; 234 1; 235 3; 
 236 1; 237 5; 238 1; 239 1; 240 1; 
 241 0; 242 0; 243 0; 244 0; 245 0; 
 246 0; 247 0; 248 0; 249 1; 250 1; 
 251 4; 252 1; 253 1; 254 1; 255 0; 
 256 0; 257 0; 258 0; 259 0; 260 0; 
 261 0; 262 0; 263 1; 264 1; 265 25; 
 266 8; 267 180; 268 48; 269 20; 270 4; 
 271 1; 272 1; 273 1; 274 1; 275 1; 
 276 0; 277 1; 278 0; 279 1; 280 118; 
 281 39; 282 15; 283 3; 284 1; 285 0; 
 286 0; 287 0; 288 0; 289 0; 290 0; 
 291 1; 292 1; 293 3; 294 1; 295 6; 
 296 1; 297 1; 298 0; 299 0; 300 0; 
 301 0; 302 0; 303 0; 304 0; 305 0; 
 306 0; 307 1; 308 1; 309 1; 310 2; 
 311 1; 312 0; 313 0; 314 0; 315 0; 
 316 0; 317 0; 318 0; 319 0; 320 0; 
 321 0; 322 0; 323 0; 324 0; 325 1; 
 326 1; 327 0; 328 0; 329 0; 330 0; 
 331 0; 332 0; 333 0; 334 0; 335 0; 
 336 0; 337 0; 338 0; 339 0; 340 0; 
 341 0; 342 0; 343 0; 344 0; 345 0; 
 346 0; 347 0; 348 0; 349 0; 350 0; 
 351 0; 352 0; 353 0; 355 0; 356 0; 
 357 0; 358 0; 359 0; 360 0; 361 0; 
 362 0; 363 0; 364 0; 365 0; 366 0; 
 367 0; 368 0; 369 0; 370 0; 379 0; 
 380 0; 381 0; 382 0; 383 12; 384 8; 
 385 4; 386 1; 387 0; 388 0; 389 0; 
 390 0; 391 0; 392 0; 393 0; 394 0; 
 395 0; 396 1; 397 7; 398 123; 399 51; 
 400 25; 401 6; 402 1; 403 0; 404 0; 
 405 0; 406 0; 407 0; 408 0; 409 0; 
 410 0; 420 0; 421 0; 422 0; 423 0; 
 424 0; 425 0; 426 0; 440 0; 441 0; 
 442 0; 443 0; 460 0; 462 0; 464 0; 

Name: M000752_A194014-101-xxx_NA_666571,38_PRED_MDN35_FAME_Galactose, 2-amino-2-deoxy-, D- (1MEOX) (5TMS)
Synon: MST N: Galactose, 2-amino-2-deoxy-, D- (1MEOX) (5TMS)
Synon: RI: 666571,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A194014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A194014-101-xxx_
Synon: MST SEL MASS: 159|205|319|273|537
Synon: METB: M000752_D-_preferred
Synon: METB N: 2-amino-2-deoxy-D-galactose
Synon: METB N: D-2-Amino-2-deoxygalactose
Synon: METB N: D-Chondrosamine
Synon: METB N: D-galactosamine
Synon: METB N: D-GalN
Synon: METB N: Galactosamine
Synon: METB N: Galactose, 2-amino-2-deoxy-
Synon: METB InChI: InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6-/m0/s1
Synon: METB InChIKey: FZHXIRIBWMQPQF-KCDKBNATSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine)
Synon: METB: M000752_DL-_correct
Synon: METB N: 2-amino-2-deoxy-D-galactose
Synon: METB N: D-2-Amino-2-deoxygalactose
Synon: METB N: D-Chondrosamine
Synon: METB N: D-galactosamine
Synon: METB N: D-GalN
Synon: METB N: Galactosamine
Synon: METB N: Galactose, 2-amino-2-deoxy-
Synon: METB InChI: InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2
Synon: METB InChIKey: FZHXIRIBWMQPQF-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8b7ce4cc-da9b-4f9b-b286-446470c7c558.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C19H48N2O5Si4
MW: 496,937
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1494
Num Peaks: 170
 70 2; 72 14; 76 3; 83 5; 84 3; 
 85 2; 86 9; 87 6; 88 5; 89 40; 
 90 4; 91 2; 96 1; 98 3; 99 3; 
 100 37; 101 33; 102 31; 103 165; 104 16; 
 105 29; 106 2; 112 2; 113 8; 114 4; 
 115 6; 116 9; 117 107; 118 14; 119 9; 
 120 1; 125 1; 126 3; 127 12; 128 19; 
 129 136; 130 29; 131 27; 132 10; 133 58; 
 134 8; 135 4; 140 2; 141 10; 142 11; 
 143 16; 144 10; 145 5; 146 10; 150 4; 
 151 2; 152 2; 153 2; 154 2; 155 1; 
 156 3; 157 74; 158 13; 159 1000; 160 125; 
 161 44; 162 6; 163 10; 165 2; 168 8; 
 169 3; 170 2; 171 3; 172 14; 173 6; 
 174 4; 175 5; 176 2; 177 6; 179 1; 
 182 1; 184 1; 185 4; 186 4; 187 2; 
 188 7; 189 36; 190 14; 191 15; 192 3; 
 193 1; 195 2; 196 1; 200 9; 201 76; 
 202 19; 203 36; 204 42; 205 513; 206 101; 
 207 47; 208 5; 209 2; 213 6; 214 8; 
 215 10; 216 37; 217 169; 218 38; 219 18; 
 220 3; 221 7; 227 3; 228 3; 229 66; 
 230 18; 231 21; 232 31; 233 19; 234 9; 
 235 2; 239 1; 240 15; 241 10; 242 8; 
 243 10; 244 7; 245 3; 246 2; 247 3; 
 256 4; 258 4; 259 1; 261 3; 267 5; 
 268 2; 273 69; 274 17; 275 7; 276 2; 
 277 18; 278 7; 279 3; 288 2; 290 5; 
 291 17; 292 5; 293 2; 302 1; 303 21; 
 304 19; 305 17; 306 7; 307 16; 308 5; 
 309 2; 314 2; 315 1; 316 6; 317 3; 
 318 2; 319 360; 320 108; 321 52; 322 10; 
 330 7; 331 3; 332 3; 333 3; 346 1; 
 357 6; 358 2; 359 1; 375 2; 420 3; 

Name: M001027_A194015-101-xxx_NA_686634,19_TRUE_MDN35_FAME_Hippuric acid, 2-hydroxy- (3TMS)
Synon: MST N: Hippuric acid, 2-hydroxy- (3TMS)
Synon: RI: 686634,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A194015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A194015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001027_NA_correct
Synon: METB N: (2-hydroxybenzamido)acetic acid
Synon: METB N: Hippuric acid, 2-hydroxy-
Synon: METB N: N-(2-hydroxybenzoyl)glycine
Synon: METB N: N-(2-Hydroxybenzoyl)-glycine
Synon: METB N: N-Salicyloylglycine
Synon: METB N: o-Hydroxyhippuric acid
Synon: METB N: Salicyloylglycine
Synon: METB N: Salicylurate
Synon: METB N: salicyluric acid
Synon: METB KEGG: C07588
Synon: METB InChI: InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
Synon: METB InChIKey: ONJSZLXSECQROL-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ea5da775-7052-4aaf-ba31-32fdac76fc39.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H33NO4Si3
MW: 411,716
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1495
Num Peaks: 365
 70 10; 71 8; 72 37; 76 23; 77 47; 
 78 6; 79 7; 80 1; 81 2; 82 2; 
 83 4; 84 14; 85 12; 86 25; 87 8; 
 88 8; 89 25; 90 10; 91 84; 92 13; 
 93 7; 94 1; 95 12; 96 2; 97 2; 
 98 1; 99 2; 100 16; 101 13; 102 12; 
 103 20; 104 8; 105 27; 106 4; 107 4; 
 108 1; 109 2; 110 1; 111 1; 112 1; 
 113 1; 114 1; 115 25; 116 19; 117 18; 
 118 7; 119 14; 120 8; 121 19; 122 2; 
 123 11; 124 2; 125 1; 126 1; 127 0; 
 128 1; 129 5; 130 9; 131 30; 132 14; 
 133 57; 134 11; 135 91; 136 13; 137 9; 
 138 1; 139 1; 140 0; 141 0; 142 0; 
 143 1; 144 2; 145 9; 146 10; 150 16; 
 151 88; 152 13; 153 17; 154 2; 155 1; 
 156 1; 157 2; 158 2; 159 17; 160 9; 
 161 31; 162 12; 163 14; 164 7; 165 6; 
 166 2; 167 1; 168 1; 169 0; 170 1; 
 171 1; 172 1; 173 1; 174 7; 175 70; 
 176 68; 177 28; 178 13; 179 46; 180 9; 
 181 10; 182 3; 183 2; 184 1; 185 1; 
 186 1; 187 1; 188 3; 189 4; 190 7; 
 191 15; 192 9; 193 1000; 194 164; 195 54; 
 196 6; 197 1; 198 0; 199 0; 200 0; 
 201 0; 202 2; 203 3; 204 23; 205 13; 
 206 68; 207 26; 208 7; 209 19; 210 5; 
 211 3; 212 1; 213 0; 214 0; 215 0; 
 216 1; 217 1; 218 11; 219 4; 220 8; 
 221 6; 222 2; 223 4; 224 1; 225 1; 
 226 1; 227 0; 228 0; 229 0; 230 0; 
 231 1; 232 3; 233 4; 234 9; 235 21; 
 236 8; 237 28; 238 7; 239 3; 240 1; 
 241 0; 242 0; 243 0; 244 0; 245 0; 
 246 1; 247 2; 248 4; 249 7; 250 23; 
 251 20; 252 8; 253 7; 254 2; 255 1; 
 256 0; 257 0; 258 0; 259 0; 260 1; 
 261 0; 262 2; 263 2; 264 14; 265 21; 
 266 16; 267 46; 268 12; 269 5; 270 1; 
 271 0; 272 0; 273 0; 274 0; 275 0; 
 276 1; 277 2; 278 35; 279 11; 280 19; 
 281 6; 282 2; 283 1; 284 0; 285 0; 
 286 0; 287 0; 288 0; 289 0; 290 4; 
 291 2; 292 10; 293 6; 294 39; 295 11; 
 296 4; 297 1; 298 0; 299 0; 300 0; 
 301 0; 302 0; 303 0; 304 1; 305 2; 
 306 56; 307 18; 308 17; 309 4; 310 2; 
 311 0; 312 0; 313 0; 314 0; 315 0; 
 316 0; 317 0; 318 0; 319 0; 320 2; 
 321 6; 322 44; 323 14; 324 16; 325 4; 
 326 2; 327 0; 328 0; 329 0; 330 0; 
 331 0; 332 0; 333 0; 334 0; 335 0; 
 336 0; 337 0; 338 2; 339 1; 340 1; 
 341 0; 342 0; 343 0; 344 0; 345 0; 
 346 0; 347 0; 348 0; 349 0; 350 0; 
 351 0; 352 6; 353 3; 354 2; 355 1; 
 356 0; 357 0; 358 0; 359 0; 360 0; 
 361 0; 362 0; 363 0; 364 0; 365 0; 
 366 2; 367 1; 368 9; 369 6; 370 3; 
 371 1; 372 0; 373 0; 374 0; 375 0; 
 376 0; 377 0; 378 0; 379 0; 380 1; 
 381 1; 382 1; 383 0; 384 0; 385 0; 
 386 0; 387 0; 388 0; 389 0; 390 0; 
 391 0; 392 0; 393 0; 394 2; 395 5; 
 396 84; 397 33; 398 15; 399 4; 400 1; 
 401 0; 402 0; 403 0; 404 0; 405 0; 
 406 0; 407 0; 408 0; 409 3; 410 26; 
 411 39; 412 16; 413 6; 414 2; 415 0; 
 416 0; 417 0; 418 0; 419 0; 420 0; 
 421 0; 422 0; 423 0; 424 0; 434 0; 
 436 0; 437 0; 438 0; 439 0; 441 0; 
 454 0; 455 0; 456 0; 457 0; 473 0; 
 474 0; 475 0; 476 0; 478 0; 496 0; 

Name: M001028_A194016-101-xxx_NA_651194,31_TRUE_MDN35_FAME_Mannosamine, N-acetyl- (4TMS)
Synon: MST N: Mannosamine, N-acetyl- (4TMS)
Synon: RI: 651194,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A194016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A194016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001028_NA_correct
Synon: METB N: 2-Acetamido-2-deoxy-D-mannose
Synon: METB N: D-ManNAc
Synon: METB N: Mannosamine, N-acetyl-
Synon: METB N: N-acetyl-D-mannosamine
Synon: METB KEGG: C03776
Synon: METB InChI: InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1
Synon: METB InChIKey: MBLBDJOUHNCFQT-WCTZXXKLSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/649bd3e0-0b70-404d-91c6-5750f1502eb1.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C20H47NO6Si4
MW: 509,933
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1496
Num Peaks: 171
 70 19; 71 8; 72 42; 76 42; 77 36; 
 78 3; 79 13; 80 46; 81 15; 82 9; 
 83 18; 84 24; 85 15; 86 9; 87 14; 
 88 8; 89 56; 90 10; 91 4; 92 1; 
 94 4; 96 21; 98 13; 99 15; 100 57; 
 101 44; 102 19; 103 108; 105 7; 106 1; 
 108 10; 109 7; 110 5; 111 9; 112 7; 
 113 14; 114 16; 115 42; 116 151; 117 114; 
 118 25; 119 18; 120 3; 121 3; 122 35; 
 123 2; 124 3; 125 1; 126 5; 127 5; 
 128 27; 129 73; 130 30; 131 334; 132 65; 
 133 105; 134 15; 135 11; 136 6; 137 1; 
 138 2; 139 1; 140 6; 141 3; 142 18; 
 143 32; 144 44; 145 23; 146 6; 150 10; 
 151 2; 152 4; 153 2; 154 7; 155 8; 
 156 28; 157 21; 158 106; 159 23; 160 14; 
 161 2; 163 5; 166 1; 167 1; 168 14; 
 169 20; 170 44; 171 9; 172 9; 173 1000; 
 174 153; 175 51; 176 4; 177 6; 180 1; 
 182 13; 183 6; 184 11; 185 2; 186 26; 
 187 6; 188 2; 189 17; 190 8; 191 57; 
 192 8; 193 4; 194 2; 196 10; 197 1; 
 198 9; 199 3; 200 4; 201 2; 202 3; 
 203 9; 204 85; 205 20; 206 6; 207 3; 
 210 2; 211 8; 212 2; 213 1; 214 1; 
 216 1; 217 96; 218 47; 219 12; 220 3; 
 221 2; 222 0; 224 21; 225 2; 226 18; 
 227 3; 228 1; 230 5; 231 5; 232 4; 
 233 42; 234 9; 235 2; 240 2; 241 0; 
 242 4; 244 3; 245 3; 246 11; 247 5; 
 248 2; 255 0; 257 0; 258 4; 259 57; 
 260 24; 261 6; 262 1; 263 0; 272 5; 
 274 1; 301 2; 305 9; 306 2; 307 1; 
 314 13; 315 1; 330 0; 345 0; 448 0; 
 494 2; 

Name: M001029_A194017-101-xxx_NA_674954,69_TRUE_MDN35_FAME_4-Pyridoxic acid (3TMS)
Synon: MST N: 4-Pyridoxic acid (3TMS)
Synon: RI: 674954,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A194017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A194017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001029_NA_correct
Synon: METB N: 2-methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine
Synon: METB N: 2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine
Synon: METB N: 3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid
Synon: METB N: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid
Synon: METB N: 4-Pyridoxate
Synon: METB N: 4-pyridoxic acid
Synon: METB N: 4-Pyridoxic acid
Synon: METB N: 4-pyridoxinecarboxylic acid
Synon: METB N: 4-pyridoxinic acid
Synon: METB N: 4-pyridoxylic acid
Synon: METB N: pyridoxic acid
Synon: METB CAS: 82-82-6
Synon: METB KEGG: C00847
Synon: METB InChI: InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
Synon: METB InChIKey: HXACOUQIXZGNBF-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/049d6b90-2836-44f6-9642-bcd587d6859f.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H33NO4Si3
MW: 399,705
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1497
Num Peaks: 328
 70 21; 71 23; 72 74; 76 38; 77 72; 
 78 16; 79 54; 80 13; 81 13; 82 7; 
 83 57; 84 29; 85 26; 86 9; 87 20; 
 88 5; 89 29; 90 11; 91 52; 92 52; 
 93 35; 94 9; 95 30; 96 18; 97 47; 
 98 17; 99 26; 100 12; 101 11; 102 10; 
 103 67; 104 30; 105 39; 106 26; 107 27; 
 108 15; 109 52; 110 13; 111 18; 112 6; 
 113 12; 114 5; 115 44; 116 13; 117 54; 
 118 40; 119 71; 120 290; 121 43; 122 18; 
 123 26; 124 17; 125 15; 126 6; 127 6; 
 128 4; 129 7; 130 15; 131 131; 132 35; 
 133 358; 134 74; 135 60; 136 26; 137 19; 
 138 8; 139 8; 140 4; 141 6; 142 3; 
 143 19; 144 14; 145 11; 146 22; 150 62; 
 151 30; 152 17; 153 14; 154 4; 155 6; 
 156 4; 157 16; 158 9; 159 5; 160 12; 
 161 10; 162 46; 163 24; 164 36; 165 16; 
 166 18; 167 15; 168 5; 169 9; 170 4; 
 171 5; 172 3; 173 3; 174 8; 175 5; 
 176 40; 177 23; 178 92; 179 30; 180 27; 
 181 17; 182 8; 183 7; 184 4; 185 2; 
 186 3; 187 2; 188 11; 189 9; 190 16; 
 191 77; 192 110; 193 48; 194 44; 195 18; 
 196 12; 197 5; 198 5; 199 3; 200 3; 
 201 2; 202 5; 203 3; 204 14; 205 12; 
 206 32; 207 58; 208 44; 209 18; 210 13; 
 211 6; 212 5; 213 3; 214 2; 215 1; 
 216 1; 217 2; 218 30; 219 17; 220 44; 
 221 79; 222 968; 223 154; 224 64; 225 12; 
 226 5; 227 3; 228 1; 229 1; 230 1; 
 231 1; 232 4; 233 3; 234 13; 235 9; 
 236 67; 237 27; 238 25; 239 8; 240 6; 
 241 3; 242 2; 243 1; 244 1; 245 1; 
 246 2; 247 2; 248 9; 249 9; 250 29; 
 251 27; 252 35; 253 14; 254 10; 255 3; 
 256 3; 257 1; 258 1; 259 1; 260 3; 
 261 2; 262 8; 263 5; 264 13; 265 14; 
 266 957; 267 308; 268 119; 269 27; 270 7; 
 271 3; 272 3; 273 3; 274 4; 275 4; 
 276 5; 277 5; 278 9; 279 9; 280 102; 
 281 72; 282 42; 283 16; 284 6; 285 3; 
 286 2; 287 3; 288 3; 289 2; 290 3; 
 291 3; 292 5; 293 3; 294 34; 295 20; 
 296 460; 297 105; 298 41; 299 9; 300 5; 
 301 2; 302 3; 303 2; 304 1; 306 1; 
 307 3; 308 18; 309 1000; 310 280; 311 109; 
 312 22; 313 5; 314 1; 315 1; 316 1; 
 317 1; 318 1; 319 1; 324 3; 325 3; 
 326 4; 327 2; 328 1; 329 1; 330 1; 
 331 1; 332 1; 333 1; 334 1; 335 1; 
 336 1; 338 2; 339 2; 340 32; 341 12; 
 342 7; 343 2; 344 1; 345 1; 346 1; 
 347 1; 348 1; 349 1; 350 1; 351 1; 
 352 2; 353 2; 354 6; 355 3; 356 2; 
 357 2; 358 1; 359 1; 361 1; 362 1; 
 363 1; 364 1; 365 0; 366 0; 367 1; 
 368 6; 369 3; 370 1; 371 1; 372 0; 
 374 1; 375 1; 376 1; 377 1; 380 0; 
 381 0; 382 2; 383 13; 384 347; 385 125; 
 386 55; 387 12; 388 4; 389 1; 390 0; 
 391 1; 392 0; 393 0; 395 0; 396 0; 
 397 0; 398 4; 399 102; 400 33; 401 15; 
 402 4; 403 1; 404 0; 406 0; 407 1; 
 409 0; 426 0; 427 0; 428 0; 445 0; 
 446 0; 464 0; 548 0; 

Name: M000210_A194018-101-xxx_NA_672073,25_TRUE_MDN35_FAME_3-(2,4-Dihydroxyphenyl)-propanoic acid (3TMS)
Synon: MST N: 3-(2,4-Dihydroxyphenyl)-propanoic acid (3TMS)
Synon: RI: 672073,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A194018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A194018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000210_no_correct
Synon: METB N: 2,4-Dihydroxyhydrocinnamic acid
Synon: METB N: 3-(2,4-dihydroxyphenyl)propionic acid
Synon: METB N: 3-(2,4-Dihydroxyphenyl)propionic acid
Synon: METB N: Propanoic acid, 3-(2,4-dihydroxyphenyl)-
Synon: METB N: Tropane
Synon: METB CAS: 5631-68-5
Synon: METB KEGG: not found
Synon: METB MAPMAN: 3-(2,4-Dihydoxyphenyl)propionate
Synon: METB InChI: InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
Synon: METB InChIKey: HMCMTJPPXSGYJY-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d069c951-94f0-41ed-a40c-f33f917daeca.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C18H34O4Si3
MW: 398,717
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1498
Num Peaks: 259
 70 10; 71 16; 72 70; 76 41; 77 134; 
 78 18; 79 18; 80 3; 81 11; 82 8; 
 83 27; 85 25; 86 5; 87 14; 88 16; 
 89 43; 90 16; 91 104; 92 13; 93 22; 
 94 3; 95 22; 96 8; 97 14; 98 4; 
 99 41; 100 5; 101 28; 102 16; 103 54; 
 104 26; 105 131; 106 13; 107 19; 109 15; 
 110 8; 111 25; 113 6; 115 54; 116 66; 
 117 82; 118 24; 119 61; 120 8; 121 24; 
 122 4; 123 10; 124 2; 125 7; 127 4; 
 128 5; 129 14; 131 53; 132 8; 133 166; 
 134 26; 135 54; 136 8; 137 13; 138 2; 
 139 1; 140 1; 141 8; 142 1; 143 11; 
 145 14; 146 4; 150 11; 151 48; 152 7; 
 154 1; 155 4; 157 6; 158 1; 160 3; 
 161 26; 162 8; 163 44; 164 13; 165 14; 
 166 6; 167 9; 168 2; 169 1; 170 1; 
 171 3; 172 1; 173 4; 174 3; 175 14; 
 176 4; 177 56; 178 11; 179 45; 180 9; 
 181 10; 183 2; 184 12; 186 0; 189 8; 
 190 3; 191 32; 192 12; 193 63; 194 12; 
 195 20; 196 3; 197 3; 198 1; 199 1; 
 200 0; 202 0; 203 5; 204 3; 205 6; 
 206 2; 207 17; 208 5; 209 15; 210 4; 
 216 1; 218 2; 219 9; 220 2; 221 20; 
 222 4; 223 22; 224 7; 225 5; 226 1; 
 227 2; 228 0; 231 1; 232 0; 233 6; 
 234 3; 235 10; 236 6; 237 20; 238 9; 
 239 15; 240 6; 241 1; 242 2; 243 1; 
 244 1; 245 1; 247 2; 248 1; 249 27; 
 250 11; 251 31; 252 17; 253 11; 254 5; 
 255 1; 256 1; 257 1; 258 1; 259 2; 
 260 2; 261 3; 262 1; 263 6; 264 6; 
 265 142; 266 46; 267 1000; 268 216; 269 76; 
 270 9; 271 3; 272 2; 273 1; 274 2; 
 275 2; 276 2; 277 3; 278 2; 279 6; 
 280 129; 281 42; 282 16; 283 5; 284 1; 
 286 0; 287 1; 289 1; 290 1; 291 1; 
 292 1; 293 3; 294 1; 295 10; 296 4; 
 298 1; 299 0; 300 0; 301 1; 303 1; 
 307 3; 308 2; 309 2; 310 6; 312 1; 
 313 1; 314 2; 318 1; 323 1; 325 4; 
 326 1; 328 1; 330 1; 331 1; 333 1; 
 337 0; 338 0; 339 3; 340 2; 341 77; 
 342 30; 343 14; 344 5; 347 1; 350 1; 
 351 1; 352 1; 354 1; 355 2; 356 1; 
 357 2; 358 1; 361 1; 362 0; 363 1; 
 365 2; 366 1; 367 0; 369 1; 371 1; 
 380 0; 382 1; 383 24; 391 0; 394 1; 
 396 1; 397 13; 398 156; 399 46; 400 19; 
 412 0; 413 0; 416 0; 422 0; 425 0; 
 426 0; 431 0; 443 0; 445 0; 

Name: M001205_A194020-101-xxx_NA_671995,62_PRED_MDN35_FAME_Swainsonine (3TMS)
Synon: MST N: Swainsonine (3TMS)
Synon: RI: 671995,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A194020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A194020-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001205_D-_correct
Synon: METB N: (1S,2R,8R,8aR)-octahydroindolizine-1,2,8-triol
Synon: METB N: (1S,2R,8R,8aR)-Octahydro-indolizine-1,2,8-triol
Synon: METB N: 1S-8AB-OCTAHYDRO-INDOLIZIDINE-1A,2A,8B-TRIOL
Synon: METB N: Swainsonine
Synon: METB KEGG: C10173
Synon: METB InChI: InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1
Synon: METB InChIKey: FXUAIOOAOAVCGD-WCTZXXKLSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f6353564-9760-4c6d-b592-6505c1f2763c.aspx
Synon: GMD VERS: 21.Nov.2011 21:55 hummel
Formula: C17H39NO3Si3
MW: 389,753
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1499
Num Peaks: 499
 70 16; 71 54; 72 51; 76 84; 77 74; 
 78 9; 79 31; 81 75; 82 12; 83 68; 
 84 40; 85 36; 86 19; 87 32; 88 8; 
 89 23; 90 5; 91 9; 92 12; 93 24; 
 94 6; 95 50; 96 8; 97 42; 98 31; 
 99 22; 100 8; 101 4; 102 2; 103 3; 
 104 2; 105 24; 106 20; 107 10; 108 16; 
 109 9; 110 6; 111 24; 112 16; 113 7; 
 114 4; 115 9; 116 53; 117 1000; 118 106; 
 119 44; 120 5; 121 5; 122 2; 123 4; 
 124 1; 125 5; 126 2; 127 4; 128 6; 
 129 467; 130 56; 131 150; 132 330; 133 47; 
 134 8; 135 1; 136 6; 137 4; 138 9; 
 139 8; 140 2; 141 7; 143 41; 144 3; 
 145 164; 146 13; 150 2; 151 2; 152 10; 
 153 5; 154 10; 155 5; 156 3; 157 15; 
 158 6; 159 10; 160 10; 161 5; 162 3; 
 165 3; 166 7; 167 8; 168 9; 169 1; 
 170 6; 171 12; 172 5; 173 1; 174 6; 
 175 6; 176 1; 178 1; 179 3; 180 8; 
 181 8; 182 4; 183 4; 184 3; 185 27; 
 186 14; 187 18; 188 5; 189 1; 190 10; 
 191 2; 192 3; 193 8; 194 2; 195 10; 
 197 3; 198 15; 199 5; 200 1; 201 29; 
 202 9; 203 4; 204 2; 206 3; 209 5; 
 210 3; 211 3; 212 9; 213 6; 214 5; 
 215 6; 216 2; 217 5; 218 5; 219 8; 
 220 3; 221 4; 222 3; 223 2; 224 3; 
 225 10; 226 2; 227 7; 228 5; 229 12; 
 230 6; 231 2; 232 5; 233 3; 234 5; 
 235 4; 236 2; 237 4; 238 2; 239 3; 
 240 1; 241 5; 242 7; 243 10; 244 5; 
 245 2; 246 5; 247 8; 248 4; 249 3; 
 250 1; 251 12; 252 6; 253 1; 254 5; 
 255 9; 256 7; 257 8; 258 12; 259 5; 
 260 6; 261 2; 262 2; 263 3; 264 2; 
 265 10; 266 5; 267 1; 268 3; 269 3; 
 270 7; 271 8; 272 2; 273 7; 274 3; 
 275 4; 278 5; 279 7; 280 1; 281 2; 
 282 3; 283 8; 284 9; 285 7; 286 3; 
 287 2; 288 2; 289 3; 290 14; 291 1; 
 292 7; 293 2; 294 5; 295 3; 296 6; 
 297 2; 299 147; 300 44; 301 16; 302 2; 
 303 6; 304 3; 305 1; 306 5; 307 9; 
 309 10; 310 3; 311 2; 312 3; 313 5; 
 314 6; 315 6; 316 3; 317 8; 318 5; 
 319 2; 321 2; 322 2; 323 9; 324 4; 
 325 2; 326 8; 327 4; 328 6; 329 7; 
 331 2; 332 3; 333 4; 335 1; 336 6; 
 337 2; 338 3; 339 6; 340 2; 341 5; 
 342 3; 343 3; 344 3; 345 5; 346 6; 
 347 2; 348 3; 349 2; 350 3; 351 3; 
 352 6; 353 8; 354 2; 355 1; 356 8; 
 357 5; 358 1; 359 8; 360 6; 361 6; 
 362 10; 363 6; 364 6; 365 9; 366 5; 
 367 8; 369 2; 370 4; 371 2; 372 5; 
 373 6; 374 2; 375 7; 376 5; 377 7; 
 378 1; 379 3; 380 1; 381 7; 382 2; 
 383 3; 385 6; 386 4; 387 3; 388 5; 
 389 6; 390 1; 391 1; 392 3; 393 2; 
 394 3; 395 3; 396 9; 397 2; 398 8; 
 400 6; 401 2; 402 7; 403 5; 404 2; 
 405 2; 406 5; 407 6; 408 2; 409 1; 
 410 2; 411 1; 413 2; 414 2; 415 6; 
 416 2; 417 6; 418 3; 419 3; 420 6; 
 421 8; 422 5; 423 2; 424 6; 425 3; 
 426 2; 427 2; 428 5; 429 8; 430 1; 
 431 4; 432 4; 433 6; 434 9; 435 2; 
 436 6; 437 1; 438 5; 439 2; 440 1; 
 441 3; 442 6; 443 7; 444 8; 445 5; 
 446 8; 447 1; 448 1; 449 3; 450 6; 
 451 6; 452 5; 453 1; 454 5; 455 9; 
 456 1; 457 1; 458 2; 459 8; 460 3; 
 461 5; 462 3; 463 5; 464 7; 466 15; 
 467 1; 468 11; 469 3; 471 1; 472 9; 
 473 15; 474 6; 475 3; 476 5; 477 3; 
 478 1; 479 5; 480 4; 481 4; 482 6; 
 483 8; 484 2; 485 5; 486 2; 487 5; 
 488 6; 489 6; 490 1; 491 5; 492 5; 
 493 2; 494 7; 495 1; 496 1; 497 5; 
 499 3; 500 3; 501 5; 502 1; 503 1; 
 504 5; 505 9; 506 9; 507 1; 508 3; 
 509 7; 511 1; 512 2; 513 1; 514 12; 
 515 4; 516 5; 517 6; 518 7; 519 1; 
 520 1; 521 2; 522 1; 523 5; 524 11; 
 525 3; 526 2; 527 2; 528 5; 529 5; 
 530 1; 531 3; 533 2; 534 5; 536 5; 
 537 5; 538 2; 539 6; 540 3; 541 2; 
 542 5; 543 3; 544 6; 545 5; 546 1; 
 547 5; 548 3; 549 2; 550 3; 551 5; 
 552 2; 553 5; 554 4; 555 3; 556 3; 
 557 3; 558 10; 559 3; 560 5; 561 3; 
 562 3; 563 8; 564 4; 565 1; 566 6; 
 567 2; 568 2; 569 6; 570 3; 571 6; 
 572 5; 573 2; 574 10; 575 3; 576 6; 
 577 1; 578 8; 579 4; 580 1; 581 10; 
 582 3; 583 8; 584 6; 585 5; 586 7; 
 587 5; 588 1; 589 4; 590 3; 591 13; 
 592 6; 593 7; 594 6; 595 3; 596 9; 
 597 3; 598 1; 599 8; 600 2; 

Name: M000117_A195001-101-xxx_NA_686039,44_PRED_MDN35_FAME_Cinnamic acid, 4-hydroxy-, trans- (2TMS)
Synon: MST N: Cinnamic acid, 4-hydroxy-, trans- (2TMS)
Synon: RI: 686039,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A195001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195001-101-xxx_
Synon: MST SEL MASS: 249|293|308|219|179
Synon: METB: M000117_E-_preferred
Synon: METB N: (2E)-3-(4-hydroxyphenyl)acrylic acid
Synon: METB N: (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid
Synon: METB N: (4-Hydroxycinnamic acid
Synon: METB N: (E)-3-(4-hydroxyphenyl)-2-propenoic acid
Synon: METB N: (E)-p-coumaric acid
Synon: METB N: (E)-p-hydroxycinnamic acid
Synon: METB N: 2-Propenoic acid, 3-[4-(trimethylsiloxy)-phenyl)-, E-
Synon: METB N: 4-Hydroxycinnamic acid
Synon: METB N: 4'-HYDROXYCINNAMIC ACID
Synon: METB N: Cinnamic acid, 4-hydroxy-, trans-
Synon: METB N: Coumaric acid, p-
Synon: METB N: naringeninic acid
Synon: METB N: p-Coumaric acid
Synon: METB N: trans-4-coumaric acid
Synon: METB N: trans-4-hydroxycinnamic acid
Synon: METB N: trans-4-Hydroxycinnamic acid
Synon: METB N: trans-p-coumaric acid
Synon: METB N: trans-p-coumarinic acid
Synon: METB N: trans-p-hydroxycinnamic acid
Synon: METB CAS: 501-98-4
Synon: METB KEGG: C00811
Synon: METB MAPMAN: 4-Coumarate
Synon: METB InChI: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
Synon: METB InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1ef40969-7c28-45f0-b509-5b0dd56a5191.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C15H24O3Si2
MW: 308,521
CAS#: NA
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1505
Num Peaks: 115
 70 30; 71 48; 72 82; 76 140; 77 147; 
 78 36; 79 71; 80 18; 81 30; 82 22; 
 83 47; 85 50; 87 28; 88 88; 89 199; 
 90 88; 91 125; 92 38; 93 36; 95 31; 
 96 12; 97 20; 99 29; 101 111; 102 143; 
 103 128; 104 28; 105 70; 107 25; 108 8; 
 109 23; 113 14; 115 248; 116 95; 117 101; 
 118 80; 119 66; 120 17; 121 44; 122 12; 
 124 14; 125 25; 126 8; 127 19; 129 37; 
 131 78; 133 131; 135 134; 136 22; 137 15; 
 139 171; 140 78; 141 15; 142 33; 143 52; 
 144 21; 145 92; 146 64; 150 28; 151 24; 
 157 13; 159 73; 160 37; 161 75; 162 15; 
 163 19; 173 29; 174 22; 175 155; 176 45; 
 177 76; 178 15; 179 274; 180 50; 181 22; 
 185 23; 187 18; 189 34; 190 51; 191 116; 
 192 91; 193 36; 194 7; 203 158; 204 56; 
 205 51; 209 13; 217 47; 218 34; 219 1000; 
 220 251; 221 81; 222 13; 223 79; 224 27; 
 225 14; 233 104; 234 36; 235 23; 236 10; 
 247 16; 249 654; 250 163; 251 70; 252 15; 
 293 833; 294 252; 295 102; 296 19; 297 6; 
 307 37; 308 595; 309 176; 310 76; 311 15; 

Name: M000001_A195002-101-xxx_NA_652392,44_TRUE_MDN35_FAME_Ascorbic acid (4TMS)
Synon: MST N: Ascorbic acid (4TMS)
Synon: RI: 652392,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A195002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195002-101-xxx_
Synon: MST SEL MASS: 332|449|464|117|303
Synon: METB: M000001_L-_preferred
Synon: METB N: 2-Amino-5-iodobenzoic acid
Synon: METB N: Ascorbic acid
Synon: METB N: Ascorbic acid, L-
Synon: METB N: L-(+)-Ascorbic acid
Synon: METB N: L-Ascorbic acid
Synon: METB N: Vitamin C
Synon: METB N: Vitamin- C
Synon: METB CAS: 50-81-7
Synon: METB KEGG: C00072
Synon: METB MAPMAN: Ascorbate
Synon: METB InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1
Synon: METB InChIKey: TYQCGQRIZGCHNB-JLAZNSOCSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dffea5c8-41af-4927-a8c4-9e270f8f7106.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H40O6Si4
MW: 464,849
CAS#: NA
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1506
Num Peaks: 116
 76 37; 79 31; 81 29; 83 36; 84 11; 
 85 31; 87 28; 89 193; 90 20; 91 12; 
 95 29; 97 20; 99 54; 101 82; 103 232; 
 104 26; 105 29; 109 8; 111 22; 113 22; 
 115 49; 117 1000; 118 90; 119 71; 123 14; 
 125 13; 127 53; 129 68; 131 126; 133 444; 
 134 63; 135 51; 140 26; 141 42; 142 84; 
 143 75; 145 26; 146 9; 150 33; 151 16; 
 153 20; 155 17; 157 43; 159 17; 163 15; 
 169 60; 170 42; 171 23; 173 21; 175 20; 
 177 18; 185 11; 187 12; 189 33; 190 16; 
 191 35; 193 14; 197 19; 199 22; 201 28; 
 205 497; 206 91; 207 81; 208 16; 215 128; 
 216 35; 217 35; 221 103; 222 24; 223 15; 
 229 46; 230 17; 231 16; 241 19; 243 31; 
 244 32; 245 24; 257 45; 258 49; 259 97; 
 260 62; 261 18; 269 11; 271 12; 285 7; 
 289 12; 303 68; 304 84; 305 42; 306 21; 
 315 8; 317 10; 331 73; 332 954; 333 308; 
 334 147; 335 31; 336 9; 345 92; 346 34; 
 347 16; 359 110; 360 36; 361 54; 362 16; 
 363 7; 374 141; 375 44; 376 20; 405 16; 
 419 24; 420 10; 449 45; 450 20; 451 11; 
 464 14; 

Name: M000481_A195004-101-xxx_NA_672371,94_PRED_MDN35_FAME_Pentadecanoic acid (1TMS)
Synon: MST N: Pentadecanoic acid (1TMS)
Synon: RI: 672371,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A195004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195004-101-xxx_
Synon: MST SEL MASS: 299|314|117|201|145
Synon: METB: M000481_n-_preferred
Synon: METB N: n-pentadecanoic acid
Synon: METB N: pentadecanoic acid
Synon: METB N: Pentadecanoic acid
Synon: METB N: Pentadecanoic acid, n-
Synon: METB N: pentadecylic acid
Synon: METB CAS: 1002-84-2
Synon: METB KEGG: C16537
Synon: METB MAPMAN: Pentadecanoate
Synon: METB InChI: InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
Synon: METB InChIKey: WQEPLUUGTLDZJY-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b5b0eba3-6ba2-4696-a18d-522bc6d53990.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H38O2Si
MW: 314,579
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1507
Num Peaks: 84
 70 51; 71 74; 72 48; 76 70; 77 58; 
 78 4; 79 24; 81 65; 82 18; 83 99; 
 84 44; 85 49; 86 16; 87 12; 88 9; 
 89 26; 90 5; 94 3; 95 49; 96 10; 
 97 48; 98 38; 99 37; 100 10; 101 13; 
 105 25; 106 3; 109 17; 110 4; 112 24; 
 113 16; 116 58; 117 1000; 118 89; 119 39; 
 121 9; 123 6; 125 9; 126 4; 127 13; 
 129 434; 130 58; 131 145; 132 400; 133 63; 
 134 16; 135 8; 143 29; 144 4; 145 214; 
 146 27; 154 5; 155 11; 157 11; 158 2; 
 159 26; 160 4; 168 3; 171 19; 172 5; 
 173 7; 181 5; 185 23; 187 18; 199 7; 
 201 44; 202 9; 213 6; 215 9; 229 7; 
 241 3; 243 7; 255 19; 256 5; 257 7; 
 269 2; 271 18; 272 4; 285 3; 299 299; 
 300 73; 301 21; 314 21; 315 7; 

Name: M000221_A195005-101-xxx_NA_633533,94_PRED_MDN35_FAME_Glucuronic acid (1MEOX) (5TMS) BP
Synon: MST N: Glucuronic acid (1MEOX) (5TMS) BP
Synon: RI: 633533,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A195005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195005-101-xxx_
Synon: MST SEL MASS: 333|160|423|292|364
Synon: METB: M000221_D-_preferred
Synon: METB N: (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
Synon: METB N: aldehydo-D-glucuronic acid
Synon: METB N: D-glucuronic acid
Synon: METB N: Glucuronic acid
Synon: METB CAS: 6556-12-3
Synon: METB KEGG: C00191
Synon: METB MAPMAN: glucuronate
Synon: METB InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1
Synon: METB InChIKey: IAJILQKETJEXLJ-QTBDOELSSA-N
Synon: METB CLASS: Acid (Hexuronic)
Synon: METB: M000221_DL-_correct
Synon: METB N: (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
Synon: METB N: aldehydo-D-glucuronic acid
Synon: METB N: D-glucuronic acid
Synon: METB N: Glucuronic acid
Synon: METB KEGG: C16245
Synon: METB MAPMAN: glucuronate
Synon: METB InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)
Synon: METB InChIKey: IAJILQKETJEXLJ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hexuronic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c9210bc0-178e-4999-a783-c29038e12a70.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H53NO7Si5
MW: 584,087
CAS#: NA
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1508
Num Peaks: 181
 70 13; 76 20; 82 11; 83 22; 84 32; 
 85 18; 86 17; 87 19; 88 12; 89 310; 
 90 26; 91 15; 96 10; 99 25; 100 51; 
 101 61; 102 85; 103 434; 104 45; 105 87; 
 106 10; 111 19; 112 10; 113 15; 114 24; 
 115 27; 116 30; 117 114; 118 18; 119 35; 
 126 15; 127 17; 128 13; 129 131; 130 69; 
 131 123; 132 24; 133 330; 134 44; 135 27; 
 140 6; 141 7; 142 18; 143 272; 144 36; 
 145 29; 150 15; 151 7; 154 9; 155 6; 
 156 11; 157 29; 158 21; 159 21; 160 585; 
 161 86; 162 29; 163 46; 164 9; 165 5; 
 168 6; 170 10; 171 106; 172 46; 173 26; 
 174 15; 175 27; 176 7; 177 22; 182 9; 
 183 13; 184 9; 185 9; 186 7; 187 10; 
 188 12; 189 212; 190 52; 191 94; 192 19; 
 193 13; 200 11; 201 11; 203 17; 204 95; 
 205 132; 206 33; 207 41; 208 9; 210 6; 
 214 18; 215 13; 216 16; 217 150; 218 32; 
 219 108; 220 28; 221 64; 222 17; 223 9; 
 228 7; 229 11; 230 13; 231 31; 232 11; 
 233 22; 234 9; 235 18; 240 6; 242 5; 
 244 7; 245 33; 246 12; 247 8; 248 5; 
 256 11; 257 9; 258 5; 259 11; 261 8; 
 262 6; 263 8; 273 17; 274 25; 275 9; 
 276 6; 277 38; 278 12; 279 8; 280 3; 
 282 7; 287 9; 288 5; 289 5; 291 26; 
 292 247; 293 76; 294 37; 295 8; 302 8; 
 303 11; 304 7; 305 98; 306 33; 307 18; 
 308 5; 314 17; 315 6; 316 5; 318 8; 
 319 25; 320 10; 321 9; 328 10; 330 6; 
 331 12; 333 1000; 334 302; 335 154; 336 33; 
 337 17; 338 5; 344 8; 345 14; 347 10; 
 348 4; 351 4; 361 8; 376 7; 379 7; 
 388 8; 393 17; 394 9; 395 7; 418 8; 
 419 12; 420 6; 421 5; 423 36; 424 17; 
 425 7; 

Name: M000131_A195006-101-xxx_NA_672559,06_PRED_MDN35_FAME_Ononitol (5TMS)
Synon: MST N: Ononitol (5TMS)
Synon: RI: 672559,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A195006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195006-101-xxx_
Synon: MST SEL MASS: 265|318|507|260|247
Synon: METB: M000131_myo-_correct
Synon: METB N: (1R,2R,3R,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol
Synon: METB N: 1D-6-O-methyl-myo-inositol
Synon: METB N: 6-O-Methyl-myo-inositol
Synon: METB N: Inositol, 4-O-methyl-
Synon: METB N: Ononitol
Synon: METB KEGG: C03365
Synon: METB MAPMAN: ononitol
Synon: METB InChI: InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1
Synon: METB InChIKey: DSCFFEYYQKSRSV-HYBKHIPXSA-N
Synon: METB CLASS: Polyol (Methoxyinositol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/df0a9332-7b62-41fb-97e0-cd38547bf72b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H54O6Si5
MW: 555,088
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1509
Num Peaks: 136
 71 74; 76 6; 77 4; 81 14; 83 5; 
 85 11; 87 4; 89 157; 90 12; 91 8; 
 99 8; 101 13; 103 156; 104 14; 105 10; 
 111 6; 113 5; 115 6; 116 23; 117 16; 
 119 12; 127 10; 129 175; 130 18; 131 71; 
 133 432; 134 45; 135 24; 141 4; 143 38; 
 144 7; 145 20; 150 6; 155 7; 157 30; 
 159 325; 160 39; 161 26; 163 58; 164 8; 
 165 4; 169 4; 172 4; 173 8; 175 7; 
 177 43; 178 6; 179 5; 185 9; 189 25; 
 191 499; 192 82; 193 39; 194 5; 201 5; 
 203 16; 204 205; 205 61; 206 21; 207 102; 
 208 18; 209 9; 215 17; 217 1000; 218 203; 
 219 89; 220 13; 221 58; 222 12; 223 6; 
 230 53; 231 25; 233 84; 234 15; 235 12; 
 239 4; 243 32; 244 7; 245 20; 247 272; 
 248 52; 249 24; 255 6; 260 386; 261 99; 
 262 38; 263 8; 265 115; 266 27; 267 14; 
 271 10; 285 14; 287 4; 291 27; 292 8; 
 293 20; 294 5; 305 351; 306 97; 307 50; 
 308 10; 309 6; 317 16; 318 340; 319 139; 
 320 61; 321 17; 322 4; 331 14; 332 7; 
 335 33; 336 8; 337 5; 343 23; 344 8; 
 345 13; 359 13; 361 8; 367 35; 368 13; 
 369 7; 374 61; 375 50; 376 19; 377 7; 
 393 11; 394 4; 417 5; 432 11; 433 35; 
 434 13; 435 7; 449 35; 450 13; 451 7; 
 507 6; 

Name: M000225_A195007-101-xxx_NA_716509,38_TRUE_MDN35_FAME_Coniferylaldehyde, trans- (1MEOX) (1TMS) MP
Synon: MST N: Coniferylaldehyde, trans- (1MEOX) (1TMS) MP
Synon: RI: 716509,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A195007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195007-101-xxx_
Synon: MST SEL MASS: 248|279|218|232|264
Synon: METB: M000225_E-_preferred
Synon: METB N: 2-Propen-1-al, 3-(4-hydroxy-3-methoxyphenyl)-
Synon: METB N: 3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
Synon: METB N: 4-hydroxy-3-methoxycinnamaldehyde
Synon: METB N: 4-Hydroxy-3-methoxycinnamaldehyde
Synon: METB N: Cinnamaldehyde, 4-hydroxy-3-methoxy-
Synon: METB N: Coniferaldehyde
Synon: METB N: coniferyl aldehyde
Synon: METB N: Coniferyl aldehyde
Synon: METB N: Coniferylaldehyde
Synon: METB N: Ferulaldehyde
Synon: METB CAS: 458-36-6
Synon: METB KEGG: C02666
Synon: METB MAPMAN: 4-Hydroxy-3-methoxycinnamaldehyde
Synon: METB InChI: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
Synon: METB InChIKey: DKZBBWMURDFHNE-NSCUHMNNSA-N
Synon: METB CLASS: Aldehyde (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/240ee7c8-b6fa-43b4-9962-1ca7c36ac210.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C14H21NO3Si
MW: 279,407
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1510
Num Peaks: 148
 70 15; 71 18; 72 37; 76 108; 77 165; 
 78 66; 79 48; 80 19; 81 14; 82 16; 
 83 48; 84 9; 85 18; 86 13; 87 36; 
 88 108; 89 372; 90 81; 91 96; 92 24; 
 93 22; 94 39; 95 39; 96 9; 97 4; 
 98 4; 99 11; 100 9; 101 163; 102 148; 
 103 75; 104 91; 105 57; 106 12; 107 32; 
 108 30; 109 58; 110 7; 111 7; 113 8; 
 114 23; 115 104; 116 403; 117 181; 118 54; 
 119 31; 120 12; 121 23; 122 5; 123 7; 
 124 17; 125 8; 127 12; 128 39; 129 44; 
 130 59; 131 82; 132 103; 133 53; 134 15; 
 135 73; 136 36; 137 62; 138 8; 139 4; 
 140 6; 141 6; 142 36; 143 26; 144 229; 
 145 59; 146 52; 150 16; 151 17; 154 4; 
 156 16; 157 16; 158 20; 159 33; 160 94; 
 161 86; 162 24; 163 37; 164 8; 165 30; 
 166 10; 170 4; 171 5; 172 24; 173 57; 
 174 67; 175 103; 176 88; 177 25; 178 10; 
 179 37; 180 9; 185 7; 186 21; 187 106; 
 188 136; 189 57; 190 91; 191 64; 192 24; 
 193 16; 194 4; 198 4; 200 18; 201 10; 
 202 195; 203 66; 204 45; 205 31; 206 51; 
 207 12; 209 4; 214 4; 215 6; 216 45; 
 217 614; 218 1000; 219 215; 220 74; 221 28; 
 222 8; 228 7; 229 6; 230 12; 231 17; 
 232 331; 233 99; 234 32; 235 7; 246 23; 
 247 52; 248 989; 249 279; 250 74; 251 12; 
 264 69; 265 15; 266 5; 278 471; 279 576; 
 280 141; 281 36; 282 5; 

Name: M000000_A195008-101-xxx_NA_671508,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 671508,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A195008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195008-101-xxx_
Synon: MST SEL MASS: 299|387|315|328|211
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5687ece9-6e37-4cca-b1d1-15dd2c77e9a8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1511
Num Peaks: 69
 72 123; 87 65; 88 32; 89 155; 101 916; 
 102 97; 103 297; 105 45; 115 123; 116 471; 
 119 71; 121 26; 133 626; 134 90; 135 155; 
 137 52; 142 19; 143 129; 151 52; 163 19; 
 179 19; 181 71; 183 26; 189 52; 191 71; 
 193 84; 195 77; 204 187; 205 271; 206 52; 
 207 161; 208 32; 209 26; 211 400; 212 65; 
 215 90; 216 19; 225 110; 226 19; 227 71; 
 230 71; 231 58; 233 19; 253 32; 269 32; 
 283 32; 285 52; 298 97; 299 1000; 300 284; 
 301 142; 302 26; 313 26; 314 97; 315 787; 
 316 226; 317 116; 328 84; 329 26; 341 45; 
 342 19; 356 97; 359 77; 369 26; 373 32; 
 386 26; 387 116; 388 52; 389 45; 

Name: M000334_A195010-101-xxx_NA_673554,25_PRED_MDN35_FAME_Calystegine B2, N-methyl- (1MEOX) (4TMS)
Synon: MST N: Calystegine B2, N-methyl- (1MEOX) (4TMS)
Synon: RI: 673554,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A195010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195010-101-xxx_
Synon: MST SEL MASS: 313|416|475|302|491
Synon: METB: M000334_NA_preferred
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetraol, N-methyl-
Synon: METB N: Calystegine B2, N-methyl-
Synon: METB N: N-Methyl-Calystegine B2
Synon: METB MAPMAN: N-Methyl-Calystegine B2
Synon: METB InChI: InChI=1S/C8H15NO4/c1-9-4-2-3-8(9,13)7(12)6(11)5(4)10/h4-7,10-13H,2-3H2,1H3/t4?,5-,6+,7-,8+/m0/s1
Synon: METB InChIKey: GZDWTPRPLBRISA-YMSFOUKASA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/44b9fee7-f762-45c9-b588-969e0db2a526.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H50N2O4Si4
MW: 506,975
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1512
Num Peaks: 190
 70 119; 76 48; 77 38; 78 8; 80 95; 
 82 298; 83 44; 84 56; 86 187; 87 52; 
 89 341; 90 31; 91 23; 92 43; 93 27; 
 94 99; 95 71; 96 37; 97 49; 98 63; 
 100 161; 101 108; 102 200; 103 430; 104 65; 
 105 51; 106 28; 107 81; 109 341; 110 58; 
 111 30; 112 57; 114 321; 116 324; 118 45; 
 119 65; 120 30; 121 22; 122 15; 123 8; 
 124 39; 126 172; 128 356; 129 303; 130 83; 
 131 175; 133 496; 134 68; 135 41; 136 9; 
 137 8; 139 73; 140 116; 142 1000; 143 215; 
 144 80; 145 39; 150 26; 151 22; 152 67; 
 153 84; 154 113; 155 64; 156 71; 158 202; 
 159 46; 160 80; 161 21; 163 53; 165 86; 
 167 335; 168 345; 169 724; 170 156; 171 48; 
 172 86; 173 67; 174 22; 175 11; 176 10; 
 177 10; 178 26; 179 24; 181 628; 182 234; 
 183 111; 184 42; 185 19; 186 11; 187 12; 
 189 135; 190 70; 191 185; 192 52; 193 35; 
 194 51; 195 33; 196 62; 197 46; 198 41; 
 199 149; 200 62; 201 22; 202 28; 204 292; 
 206 58; 207 39; 208 18; 209 20; 210 18; 
 212 161; 213 31; 214 27; 217 334; 218 66; 
 219 27; 223 68; 224 24; 225 10; 226 10; 
 227 14; 229 137; 230 131; 231 32; 232 13; 
 240 239; 241 71; 242 73; 243 30; 244 22; 
 246 10; 253 38; 254 108; 255 65; 256 82; 
 257 36; 258 22; 266 15; 267 12; 268 22; 
 269 39; 271 528; 272 138; 273 49; 274 11; 
 277 15; 278 15; 279 11; 281 29; 282 96; 
 283 51; 284 28; 285 13; 286 12; 287 22; 
 295 217; 296 78; 297 35; 298 13; 302 730; 
 303 217; 304 106; 305 47; 306 16; 307 12; 
 313 514; 314 142; 315 52; 316 14; 318 20; 
 328 132; 329 48; 330 23; 372 18; 385 149; 
 386 56; 387 29; 388 14; 401 18; 416 70; 
 417 27; 475 714; 476 452; 477 239; 478 68; 
 479 19; 491 64; 492 24; 506 22; 507 12; 

Name: M000334_A195011-101-xxx_NA_668642,94_PRED_MDN35_FAME_Calystegine B2, N-methyl- (1MEOX) (4TMS)
Synon: MST N: Calystegine B2, N-methyl- (1MEOX) (4TMS)
Synon: RI: 668642,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A195011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195011-101-xxx_
Synon: MST SEL MASS: 313|416|475|302|491
Synon: METB: M000334_NA_preferred
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetraol, N-methyl-
Synon: METB N: Calystegine B2, N-methyl-
Synon: METB N: N-Methyl-Calystegine B2
Synon: METB MAPMAN: N-Methyl-Calystegine B2
Synon: METB InChI: InChI=1S/C8H15NO4/c1-9-4-2-3-8(9,13)7(12)6(11)5(4)10/h4-7,10-13H,2-3H2,1H3/t4?,5-,6+,7-,8+/m0/s1
Synon: METB InChIKey: GZDWTPRPLBRISA-YMSFOUKASA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/213c1ee6-3e03-4675-a471-11ae1a637960.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H50N2O4Si4
MW: 506,975
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1513
Num Peaks: 262
 70 29; 71 5; 76 6; 77 3; 78 1; 
 79 2; 80 11; 82 67; 83 8; 84 9; 
 85 4; 86 36; 87 8; 88 4; 89 86; 
 90 7; 91 5; 92 6; 93 4; 94 13; 
 95 12; 96 7; 97 7; 98 11; 99 4; 
 100 34; 101 17; 102 32; 103 125; 104 16; 
 105 11; 106 3; 107 8; 109 70; 110 9; 
 111 4; 112 9; 114 81; 115 25; 116 55; 
 117 21; 118 7; 119 11; 120 3; 122 2; 
 123 2; 124 6; 126 46; 127 11; 128 95; 
 129 79; 130 22; 131 26; 133 140; 134 16; 
 135 8; 136 2; 137 1; 138 2; 139 8; 
 140 26; 142 327; 143 65; 144 21; 145 11; 
 150 4; 151 3; 152 11; 153 14; 154 23; 
 155 14; 156 16; 157 2; 158 58; 159 27; 
 160 27; 161 7; 162 5; 163 13; 164 4; 
 165 12; 167 127; 168 92; 169 242; 170 50; 
 171 15; 172 36; 173 19; 174 7; 175 19; 
 176 3; 177 3; 178 3; 179 4; 181 201; 
 182 54; 183 22; 184 6; 185 4; 186 3; 
 187 8; 188 6; 189 20; 190 14; 191 21; 
 192 6; 193 4; 194 7; 195 6; 196 8; 
 197 11; 198 12; 199 44; 200 16; 201 7; 
 202 7; 204 51; 205 22; 206 7; 207 5; 
 208 2; 209 4; 210 2; 212 74; 213 9; 
 214 44; 215 8; 216 21; 217 52; 218 13; 
 219 7; 220 2; 221 4; 222 1; 223 8; 
 224 3; 225 2; 226 2; 227 3; 228 1; 
 229 18; 230 37; 231 6; 232 3; 233 2; 
 234 1; 235 1; 237 1; 238 1; 240 168; 
 241 41; 242 30; 243 11; 244 4; 247 1; 
 253 8; 254 41; 255 18; 256 15; 257 6; 
 258 4; 259 1; 260 1; 261 2; 266 2; 
 267 2; 268 3; 269 12; 271 337; 272 75; 
 273 28; 274 5; 275 1; 276 2; 277 5; 
 278 5; 279 3; 280 1; 281 15; 282 21; 
 283 12; 284 6; 285 3; 286 2; 287 13; 
 288 4; 289 1; 292 1; 293 1; 295 38; 
 296 12; 297 7; 298 3; 299 1; 300 1; 
 302 1000; 303 253; 304 102; 305 18; 306 14; 
 307 8; 308 3; 309 1; 311 2; 313 128; 
 314 34; 315 13; 316 3; 317 1; 318 4; 
 326 1; 327 3; 328 11; 329 10; 330 2; 
 331 1; 336 1; 342 1; 343 1; 344 1; 
 345 1; 354 1; 355 1; 356 1; 357 1; 
 358 1; 359 1; 364 1; 369 1; 370 1; 
 371 1; 372 1; 385 48; 386 16; 387 8; 
 388 2; 401 9; 402 3; 403 3; 416 50; 
 417 19; 418 9; 419 2; 420 1; 422 3; 
 423 1; 459 1; 474 2; 475 194; 476 80; 
 477 41; 478 11; 479 3; 480 1; 491 25; 
 492 11; 493 6; 494 1; 505 1; 506 6; 
 507 3; 508 1; 

Name: M000000_A195013-101-xxx_NA_673810,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 673810,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A195013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195013-101-xxx_
Synon: MST SEL MASS: 204|217|161|189|231
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/87b52b96-8064-4b68-9041-e8d6691a1692.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1514
Num Peaks: 32
 71 95; 79 142; 83 60; 84 48; 85 72; 
 89 36; 99 60; 100 36; 101 36; 103 119; 
 113 36; 116 36; 117 83; 119 36; 127 24; 
 129 107; 131 48; 133 95; 143 24; 155 24; 
 161 130; 169 24; 189 83; 191 48; 204 1000; 
 205 178; 206 72; 207 24; 217 154; 218 48; 
 219 24; 231 24; 

Name: M000000_A195014-101-xxx_NA_672131,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 672131,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A195014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195014-101-xxx_
Synon: MST SEL MASS: 257|347|158|142|449
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d3406fd9-4a61-45ac-9d95-398ccbf91831.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1515
Num Peaks: 37
 70 278; 71 243; 85 174; 89 174; 100 243; 
 103 312; 115 139; 117 278; 129 174; 131 139; 
 133 243; 142 653; 143 347; 158 1000; 159 139; 
 170 104; 174 104; 185 104; 186 139; 189 278; 
 190 174; 191 104; 203 174; 204 347; 205 278; 
 206 139; 217 312; 218 174; 244 69; 257 410; 
 258 139; 259 139; 289 104; 299 104; 347 444; 
 348 139; 449 69; 

Name: M000000_A195015-101-xxx_NA_674373,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 674373,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A195015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195015-101-xxx_
Synon: MST SEL MASS: 203|304|189|160|231
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cb6a51c0-4b35-48b3-a0a5-db205e549202.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1516
Num Peaks: 18
 89 91; 103 233; 117 164; 129 128; 131 109; 
 133 128; 143 164; 158 55; 189 146; 203 1000; 
 204 270; 205 251; 216 128; 217 251; 218 73; 
 259 55; 289 73; 304 55; 

Name: M000729_A195016-101-xxx_NA_686033_TRUE_MDN35_FAME_Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (3TMS) BP
Synon: MST N: Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (3TMS) BP
Synon: RI: 686033
Synon: RI MDN35 FAME: TRUE
Synon: MST: A195016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000729_no_correct
Synon: METB N: (4-hydroxyphenyl)pyruvic acid
Synon: METB N: (p-hydroxyphenyl)pyruvic acid
Synon: METB N: 3-(4-hydroxyphenyl)-2-oxopropanoic acid
Synon: METB N: 3-(4-hydroxyphenyl)pyruvic acid
Synon: METB N: 3-(4-HYDROXY-PHENYL)PYRUVIC ACID
Synon: METB N: 3-(p-hydroxyphenyl)-2-oxopropanoic acid
Synon: METB N: 4- Hydroxyphenylpyruvic acid
Synon: METB N: 4-hydroxy alpha-oxobenzenepropanoic acid
Synon: METB N: 4-hydroxyphenylpyruvic acid
Synon: METB N: 4-Hydroxyphenylpyruvic acid
Synon: METB N: p-Hydroxyphenylpyruvic acid
Synon: METB N: Propanoic acid, 3-(4-hydroxyphenyl)-, 2-oxo-
Synon: METB N: Pyruvate, 4-hydroxyphenyl-
Synon: METB N: Pyruvic acid, 4-hydroxyphenyl-
Synon: METB CAS: 156-39-8
Synon: METB KEGG: C01179
Synon: METB InChI: InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
Synon: METB InChIKey: KKADPXVIOXHVKN-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2e154092-a42b-4af4-aa21-16cf5ea627ff.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H35NO4Si3
MW: 425,743
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1517
Num Peaks: 201
 84 671; 85 53; 95 48; 97 6; 113 2; 
 123 12; 125 3; 126 2; 128 62; 133 75; 
 139 1; 151 163; 152 23; 153 9; 155 0; 
 166 3; 167 1; 182 1; 184 0; 185 1; 
 187 2; 192 67; 193 418; 194 115; 195 33; 
 196 3; 197 2; 198 1; 199 1; 200 3; 
 201 1; 202 8; 207 9; 208 2; 209 17; 
 210 4; 211 3; 212 0; 213 0; 214 1; 
 215 0; 217 1; 219 5; 220 8; 221 13; 
 222 7; 223 15; 224 5; 225 3; 226 1; 
 227 1; 228 1; 229 1; 230 0; 231 3; 
 233 2; 235 10; 236 13; 237 31; 238 8; 
 239 5; 240 1; 241 1; 242 1; 243 1; 
 244 1; 247 1; 248 11; 249 7; 250 25; 
 251 51; 252 19; 253 9; 254 3; 255 1; 
 256 1; 257 1; 258 1; 260 1; 261 0; 
 262 9; 264 31; 265 34; 266 19; 267 1000; 
 268 251; 269 100; 270 18; 271 4; 272 1; 
 273 0; 274 1; 275 5; 276 3; 281 4; 
 282 1; 283 1; 284 2; 285 1; 286 1; 
 287 1; 289 1; 290 1; 291 2; 292 30; 
 293 21; 294 9; 295 15; 296 4; 297 1; 
 298 0; 301 2; 303 1; 304 1; 305 2; 
 306 0; 314 1; 316 1; 317 1; 318 1; 
 319 2; 320 65; 321 18; 322 63; 323 17; 
 324 12; 325 4; 326 1; 327 0; 328 1; 
 330 1; 331 0; 332 1; 333 0; 334 0; 
 335 1; 336 3; 337 1; 340 1; 341 2; 
 342 1; 343 0; 344 1; 347 1; 348 0; 
 349 0; 350 4; 351 44; 352 16; 354 3; 
 355 1; 356 1; 357 0; 364 1; 365 4; 
 366 68; 367 39; 368 22; 369 7; 370 3; 
 371 1; 373 1; 374 1; 377 0; 380 1; 
 381 0; 382 2; 383 3; 384 1; 385 1; 
 387 1; 388 1; 389 1; 390 1; 391 1; 
 392 1; 393 1; 394 2; 395 3; 396 1; 
 397 0; 398 1; 399 1; 404 0; 407 1; 
 408 1; 409 13; 410 158; 411 75; 412 33; 
 413 8; 414 2; 426 5; 427 2; 428 0; 
 441 3; 442 1; 443 0; 444 0; 510 0; 
 553 0; 

Name: M001030_A195017-101-xxx_NA_688992_TRUE_MDN35_FAME_Cembrene
Synon: MST N: Cembrene
Synon: RI: 688992
Synon: RI MDN35 FAME: TRUE
Synon: MST: A195017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001030_NA_correct
Synon: METB N: B000217
Synon: METB N: Cembrene
Synon: METB CAS: 1898-13-1
Synon: METB KEGG: C11893
Synon: METB InChI: InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12+,17-8+,18-10-,19-11+/t20-/m0/s1
Synon: METB InChIKey: DMHADBQKVWXPPM-QXIQWJTQSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/41f9848b-1f92-4929-bd50-32c995663b66.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H32
MW: 272,469
CAS#: 1898-13-1
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1518
Num Peaks: 118
 70 29; 72 7; 76 23; 77 692; 78 162; 
 79 860; 80 206; 81 785; 82 78; 83 104; 
 84 3; 86 3; 87 8; 88 4; 89 52; 
 90 13; 91 1000; 92 195; 93 943; 94 142; 
 95 286; 96 30; 97 54; 98 4; 101 18; 
 102 17; 103 129; 104 41; 105 777; 106 161; 
 107 577; 108 129; 109 171; 110 17; 111 22; 
 112 2; 115 129; 116 46; 117 156; 118 36; 
 119 543; 120 151; 121 323; 122 72; 123 91; 
 124 12; 125 7; 127 17; 128 60; 129 69; 
 130 30; 131 170; 132 45; 133 270; 134 110; 
 135 124; 136 72; 137 20; 138 2; 139 3; 
 141 16; 142 13; 143 22; 144 15; 145 155; 
 146 35; 150 18; 151 4; 152 3; 153 3; 
 154 1; 155 1; 156 1; 157 10; 158 5; 
 159 100; 160 26; 161 100; 162 33; 163 16; 
 164 7; 165 3; 166 1; 171 6; 172 2; 
 173 65; 174 16; 175 28; 176 10; 177 8; 
 178 1; 185 3; 186 2; 187 54; 188 19; 
 189 47; 190 13; 191 6; 192 4; 201 24; 
 202 11; 203 7; 204 5; 205 1; 215 9; 
 216 5; 217 4; 227 1; 229 72; 230 16; 
 231 3; 243 6; 244 3; 257 13; 258 3; 
 259 0; 272 23; 273 6; 

Name: M000263_A195018-101-xxx_NA_762761,25_TRUE_MDN35_FAME_Homoserine lactone, N-octanoyl-
Synon: MST N: Homoserine lactone, N-octanoyl-
Synon: RI: 762761,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A195018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000263_DL-_correct
Synon: METB N: B000551
Synon: METB N: Homoserine lactone, N-octanoyl-
Synon: METB N: N-Capryloyl-DL-homoserine lactone
Synon: METB N: N-Octanoyl-DL-homoserine lactone
Synon: METB CAS: 106983-30-6
Synon: METB MAPMAN: N-Octanoyl-homoserine lactone
Synon: METB InChI: InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)
Synon: METB InChIKey: JKEJEOJPJVRHMQ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e0c11178-d3a4-4dd0-8a56-4120b3073c2b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C12H21NO3
MW: 227,301
CAS#: 106983-30-6
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1519
Num Peaks: 51
 70 52; 71 52; 72 78; 79 14; 80 10; 
 81 21; 82 26; 83 716; 84 159; 85 127; 
 86 26; 87 25; 89 1; 95 5; 96 9; 
 97 64; 98 103; 99 32; 100 100; 101 302; 
 102 243; 103 9; 109 24; 110 9; 111 7; 
 112 15; 114 11; 115 48; 119 0; 123 2; 
 124 3; 125 315; 126 48; 127 60; 128 71; 
 129 5; 138 16; 139 4; 143 1000; 144 66; 
 145 5; 154 5; 156 126; 157 12; 158 1; 
 169 2; 170 13; 184 8; 227 6; 474 0; 
 590 1; 

Name: M001022_A195019-101-xxx_NA_654031,19_TRUE_MDN35_FAME_Hydantoin, 5-(4-hydroxybutyl)- (4TMS)
Synon: MST N: Hydantoin, 5-(4-hydroxybutyl)- (4TMS)
Synon: RI: 654031,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A195019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195019-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001022_NA_correct
Synon: METB N: Hydantoin, 5-(4-hydroxybutyl)-
Synon: METB InChI: InChI=1S/C7H12N2O3/c10-4-2-1-3-5-6(11)9-7(12)8-5/h5,10H,1-4H2,(H2,8,9,11,12)
Synon: METB InChIKey: SQKDMDCPJJTKKB-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3a51cf26-5551-4f61-b503-45b290c9b50c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H44N2O3Si4
MW: 460,907
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1520
Num Peaks: 339
 70 79; 71 69; 72 162; 76 33; 77 55; 
 78 7; 79 22; 80 9; 81 12; 82 36; 
 83 23; 84 53; 85 64; 86 34; 87 30; 
 88 25; 89 16; 90 3; 91 3; 92 6; 
 93 8; 94 7; 95 9; 96 3; 97 10; 
 98 46; 99 68; 100 210; 101 79; 102 22; 
 103 44; 104 4; 105 10; 107 3; 108 10; 
 109 3; 110 9; 111 14; 112 14; 113 23; 
 114 18; 115 30; 116 9; 117 36; 118 7; 
 119 14; 120 3; 121 4; 123 2; 124 6; 
 125 6; 126 31; 127 17; 128 13; 129 32; 
 130 19; 131 117; 132 30; 133 110; 134 15; 
 135 9; 136 2; 138 9; 139 7; 140 26; 
 141 10; 142 9; 143 10; 144 8; 145 18; 
 146 6; 150 6; 151 3; 152 8; 153 5; 
 154 12; 155 11; 156 34; 157 28; 158 36; 
 159 10; 160 9; 161 2; 162 1; 163 1; 
 164 1; 165 4; 166 8; 167 12; 168 12; 
 169 10; 170 11; 171 7; 172 23; 173 10; 
 174 38; 175 8; 176 4; 177 2; 178 0; 
 179 1; 180 2; 181 4; 182 13; 183 6; 
 184 12; 185 6; 186 8; 187 3; 188 17; 
 189 8; 190 3; 191 14; 193 2; 194 1; 
 195 3; 196 2; 197 5; 198 8; 199 4; 
 200 6; 201 3; 202 2; 203 2; 204 1; 
 205 5; 206 1; 207 3; 208 2; 209 5; 
 210 2; 211 2; 212 6; 213 6; 214 8; 
 215 4; 216 3; 217 2; 219 1; 220 1; 
 221 4; 222 2; 223 3; 225 3; 227 3; 
 228 7; 230 3; 231 3; 232 3; 233 1; 
 234 1; 237 1; 239 8; 240 5; 241 40; 
 242 13; 243 8; 244 7; 245 2; 246 1; 
 247 1; 248 0; 249 1; 251 1; 252 0; 
 253 4; 254 4; 255 14; 256 8; 257 40; 
 258 8; 259 4; 262 0; 263 1; 265 1; 
 267 2; 268 1; 269 3; 270 6; 271 7; 
 272 2; 273 1; 276 1; 279 1; 281 3; 
 282 2; 283 7; 284 3; 285 2; 287 2; 
 288 1; 289 1; 295 1; 297 4; 298 4; 
 299 5; 300 2; 301 5; 302 2; 303 2; 
 304 1; 305 1; 306 1; 311 1; 313 6; 
 314 4; 315 6; 316 78; 317 23; 318 11; 
 319 2; 320 1; 323 1; 324 1; 325 1; 
 327 15; 328 33; 329 1000; 330 340; 331 166; 
 332 37; 333 9; 334 1; 335 1; 339 1; 
 341 3; 343 11; 344 11; 345 5; 346 1; 
 348 1; 350 1; 351 1; 352 1; 355 2; 
 357 16; 358 5; 359 2; 360 1; 367 0; 
 368 1; 369 2; 370 1; 371 9; 372 16; 
 373 9; 374 4; 375 1; 380 0; 381 1; 
 382 0; 383 1; 384 1; 385 1; 386 1; 
 387 5; 388 4; 389 2; 391 1; 395 0; 
 397 1; 398 1; 402 2; 403 9; 404 5; 
 405 2; 407 0; 411 0; 412 0; 413 1; 
 414 0; 417 1; 418 1; 419 2; 420 0; 
 424 1; 425 1; 426 0; 430 1; 431 0; 
 432 0; 433 1; 437 0; 439 0; 444 4; 
 445 44; 446 25; 447 12; 448 4; 449 1; 
 452 0; 454 0; 455 1; 458 1; 459 10; 
 460 74; 461 46; 462 21; 463 7; 464 2; 
 465 1; 466 1; 467 1; 470 1; 472 0; 
 477 0; 482 0; 483 1; 485 0; 486 0; 
 490 1; 491 0; 493 0; 505 1; 509 0; 
 520 0; 521 1; 524 0; 525 0; 529 1; 
 531 0; 545 0; 553 0; 555 1; 556 1; 
 561 1; 569 1; 572 0; 578 0; 579 0; 
 582 0; 586 1; 588 1; 591 0; 592 1; 
 593 0; 594 1; 597 0; 599 0; 

Name: M001004_A195020-101-xxx_NA_637984,56_TRUE_MDN35_FAME_Epinephrine (4TMS)
Synon: MST N: Epinephrine (4TMS)
Synon: RI: 637984,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A195020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195020-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001004_NA_correct
Synon: METB N: (+-)-adrenaline
Synon: METB N: (+-)-epinephrine
Synon: METB N: 2-(methylamino)-1-(3,4-dihydroxyphenyl)ethanol
Synon: METB N: 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
Synon: METB N: adrenaline
Synon: METB N: dl-adrenaline
Synon: METB N: Epinephrine
Synon: METB N: epinephrine racemic
Synon: METB N: racepinefrina
Synon: METB N: racepinefrine
Synon: METB N: racepinefrinum
Synon: METB KEGG: C00788
Synon: METB InChI: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
Synon: METB InChIKey: UCTWMZQNUQWSLP-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/38319191-6807-4e67-81d1-ce5778b37b80.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H45NO3Si4
MW: 471,929
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1521
Num Peaks: 338
 70 3; 71 2; 72 9; 76 3; 77 5; 
 78 1; 79 1; 82 0; 83 1; 84 1; 
 85 1; 86 11; 87 3; 88 2; 89 2; 
 90 1; 91 4; 92 1; 93 1; 94 0; 
 95 0; 96 0; 97 0; 98 0; 99 1; 
 100 6; 101 3; 102 3; 103 4; 104 1; 
 105 4; 106 0; 107 1; 108 0; 109 0; 
 110 0; 111 0; 112 0; 113 0; 114 2; 
 115 6; 116 1000; 117 116; 118 42; 119 6; 
 120 1; 121 1; 122 0; 123 0; 127 0; 
 128 1; 129 1; 130 1; 131 8; 132 2; 
 133 11; 134 2; 135 2; 136 1; 137 1; 
 138 0; 139 0; 140 0; 141 0; 142 0; 
 143 1; 144 1; 145 1; 146 1; 150 1; 
 151 1; 152 0; 153 0; 154 0; 155 0; 
 157 0; 158 0; 159 1; 160 3; 161 2; 
 162 2; 163 2; 164 0; 165 1; 166 0; 
 167 0; 172 0; 173 0; 174 1; 175 1; 
 176 0; 177 4; 178 1; 179 10; 180 2; 
 181 1; 182 0; 183 0; 185 0; 186 0; 
 187 0; 188 0; 189 1; 190 1; 191 2; 
 192 3; 193 9; 194 2; 195 1; 196 0; 
 197 0; 198 0; 199 0; 200 0; 201 0; 
 202 0; 203 0; 204 0; 205 2; 206 1; 
 207 2; 208 1; 209 1; 210 0; 211 0; 
 212 0; 213 0; 214 0; 215 0; 216 0; 
 217 0; 218 1; 219 1; 220 2; 221 1; 
 222 1; 223 1; 224 0; 225 0; 226 0; 
 227 0; 228 0; 229 0; 230 0; 231 0; 
 232 0; 233 0; 234 0; 235 1; 236 1; 
 237 2; 238 0; 239 0; 240 0; 241 0; 
 242 0; 245 0; 247 0; 248 0; 249 1; 
 250 0; 251 5; 252 1; 253 1; 254 0; 
 255 0; 256 0; 257 0; 258 0; 260 0; 
 261 0; 262 0; 263 1; 264 0; 265 3; 
 266 1; 267 3; 268 1; 269 0; 270 0; 
 271 0; 272 0; 274 0; 276 0; 277 0; 
 278 0; 279 1; 280 1; 281 4; 282 1; 
 283 1; 284 0; 285 0; 286 0; 287 0; 
 288 0; 289 0; 290 0; 291 0; 292 0; 
 293 0; 294 2; 295 1; 296 0; 297 0; 
 298 0; 299 0; 300 0; 301 0; 302 0; 
 303 0; 304 0; 305 0; 306 0; 307 0; 
 308 1; 309 1; 310 0; 311 0; 312 0; 
 313 0; 314 0; 315 0; 316 0; 317 0; 
 318 0; 319 0; 320 0; 321 0; 322 0; 
 323 0; 325 0; 326 0; 327 0; 328 0; 
 330 0; 331 0; 332 0; 333 0; 334 0; 
 335 0; 336 0; 337 0; 338 0; 339 1; 
 340 0; 341 0; 342 0; 343 0; 346 0; 
 347 0; 348 0; 349 0; 350 0; 351 0; 
 352 0; 353 0; 354 1; 355 25; 356 9; 
 357 4; 358 1; 359 0; 360 0; 361 0; 
 362 0; 363 0; 364 0; 365 0; 366 5; 
 367 2; 368 1; 369 0; 370 0; 371 0; 
 376 0; 378 0; 379 0; 380 0; 381 0; 
 382 0; 383 0; 384 0; 394 0; 395 0; 
 396 0; 398 0; 400 0; 405 0; 410 0; 
 411 0; 412 0; 425 0; 427 0; 428 0; 
 430 0; 432 0; 440 0; 441 0; 443 0; 
 454 0; 455 0; 456 3; 457 1; 458 1; 
 459 0; 460 0; 462 0; 463 0; 468 0; 
 469 0; 470 0; 471 0; 472 0; 484 0; 
 493 0; 499 0; 506 0; 517 0; 518 0; 
 522 0; 528 0; 536 0; 540 0; 542 0; 
 544 0; 547 0; 554 0; 558 0; 563 0; 
 564 0; 565 0; 567 0; 572 0; 577 0; 
 578 0; 591 0; 597 0; 

Name: M000000_A195021-101-xxx_NA_633831,12_TRUE_MDN35_FAME_Arabinoheptulosonic acid enol, 3-deoxy- (5TMS) BP
Synon: MST N: Arabinoheptulosonic acid enol, 3-deoxy- (5TMS) BP
Synon: RI: 633831,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A195021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195021-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/806de4ca-ebd7-42a7-8847-eda799cc846c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H52O7Si5
MW: 569,072
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1522
Num Peaks: 317
 70 89; 71 135; 72 417; 76 170; 77 254; 
 78 40; 79 119; 80 11; 81 233; 82 23; 
 83 104; 84 38; 85 122; 86 25; 87 89; 
 88 37; 89 253; 90 24; 91 30; 92 7; 
 93 39; 94 8; 95 72; 96 9; 97 36; 
 98 10; 99 110; 100 19; 101 373; 102 64; 
 103 776; 104 74; 105 66; 106 6; 107 10; 
 108 5; 109 493; 110 36; 111 77; 112 16; 
 113 83; 114 17; 115 201; 116 139; 117 1000; 
 118 103; 119 121; 120 12; 121 9; 123 17; 
 124 3; 125 42; 126 15; 127 116; 128 34; 
 129 521; 130 73; 131 455; 132 88; 133 854; 
 134 119; 135 93; 136 8; 137 53; 138 6; 
 139 73; 140 14; 141 42; 142 38; 143 435; 
 144 56; 145 55; 146 20; 150 56; 151 31; 
 152 6; 153 47; 154 14; 155 408; 156 77; 
 157 284; 158 35; 159 41; 160 5; 161 38; 
 162 8; 163 55; 164 9; 165 6; 166 2; 
 167 11; 168 3; 169 346; 170 49; 171 53; 
 172 13; 173 45; 174 12; 175 65; 176 13; 
 177 55; 178 9; 179 5; 181 43; 182 10; 
 183 68; 184 13; 185 35; 186 7; 187 12; 
 188 6; 189 673; 190 150; 191 452; 192 80; 
 193 49; 194 8; 195 7; 196 1; 197 17; 
 198 5; 199 61; 200 13; 201 72; 202 16; 
 203 99; 204 369; 205 344; 206 84; 207 118; 
 208 25; 209 26; 210 4; 211 9; 212 3; 
 213 4; 214 1; 215 74; 216 55; 217 649; 
 218 148; 219 78; 220 17; 221 124; 222 32; 
 223 24; 224 5; 225 4; 227 99; 228 23; 
 229 93; 230 30; 231 111; 232 23; 233 117; 
 234 25; 235 17; 236 4; 237 3; 238 1; 
 239 14; 240 2; 241 6; 242 4; 243 404; 
 244 187; 245 166; 246 52; 247 23; 248 7; 
 249 6; 250 4; 253 1; 254 0; 255 40; 
 256 11; 257 74; 258 17; 259 29; 260 7; 
 261 12; 262 6; 263 8; 264 3; 265 12; 
 266 3; 267 2; 270 3; 271 571; 272 140; 
 273 216; 274 44; 275 22; 276 6; 277 5; 
 279 7; 283 10; 284 1; 285 54; 286 11; 
 287 6; 288 4; 289 12; 290 7; 291 22; 
 292 7; 293 6; 294 2; 296 1; 298 8; 
 299 47; 300 11; 301 9; 302 0; 303 8; 
 304 3; 305 88; 306 28; 307 29; 308 8; 
 309 6; 310 2; 315 1; 316 3; 317 21; 
 318 18; 319 34; 320 11; 321 7; 322 1; 
 323 1; 325 1; 326 2; 327 2; 328 0; 
 329 3; 330 1; 331 48; 332 13; 333 20; 
 334 140; 335 53; 336 24; 337 6; 338 1; 
 342 0; 343 1; 345 68; 346 29; 347 34; 
 348 9; 349 6; 350 2; 353 1; 358 1; 
 359 4; 360 7; 361 161; 362 58; 363 39; 
 364 10; 365 4; 366 1; 368 1; 369 1; 
 371 1; 372 2; 373 36; 374 15; 375 86; 
 376 28; 377 12; 378 2; 379 3; 381 1; 
 389 1; 390 1; 395 1; 400 1; 401 2; 
 403 0; 418 1; 419 1; 421 3; 422 3; 
 435 4; 436 1; 437 3; 445 1; 446 0; 
 448 1; 450 21; 451 209; 452 111; 453 55; 
 454 19; 455 7; 457 1; 459 0; 463 1; 
 465 3; 466 1; 475 0; 478 1; 482 1; 
 495 0; 510 0; 527 1; 536 1; 543 1; 
 552 1; 553 7; 554 6; 555 2; 556 1; 
 563 0; 584 0; 

Name: M000000_A195023-101-xxx_NA_675927,75_PRED_MDN35_FAME_Tartronic acid semialdehyde (putative)
Synon: MST N: Tartronic acid semialdehyde (putative)
Synon: RI: 675927,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A195023-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195023-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/50116c4b-d89a-42f2-8c6c-84a94818d1b8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1523
Num Peaks: 349
 70 77; 71 77; 72 106; 76 84; 77 77; 
 78 47; 79 32; 80 6; 81 14; 82 6; 
 83 16; 84 78; 85 161; 86 29; 87 48; 
 88 79; 89 41; 90 34; 91 71; 92 19; 
 93 23; 94 223; 95 30; 96 9; 97 22; 
 98 8; 99 56; 100 39; 101 292; 102 56; 
 103 496; 104 55; 105 100; 106 24; 107 13; 
 108 4; 109 27; 110 20; 111 26; 112 5; 
 113 31; 114 8; 115 34; 116 362; 117 147; 
 118 37; 119 200; 120 21; 121 19; 122 7; 
 123 14; 124 3; 125 9; 126 2; 127 209; 
 128 26; 129 1000; 130 140; 131 99; 132 26; 
 133 191; 134 173; 135 45; 136 18; 137 5; 
 138 11; 139 4; 140 3; 141 167; 142 272; 
 143 110; 144 26; 145 128; 146 24; 150 9; 
 151 11; 152 2; 153 4; 154 1; 155 2; 
 156 0; 157 46; 158 11; 159 54; 160 417; 
 161 111; 162 46; 163 15; 164 3; 165 4; 
 166 0; 167 0; 168 0; 169 0; 171 2; 
 172 20; 173 352; 174 110; 175 57; 176 12; 
 177 23; 178 5; 179 3; 180 59; 181 8; 
 182 8; 183 1; 184 0; 185 1; 186 1; 
 187 2; 188 2; 189 8; 190 3; 191 27; 
 192 5; 193 3; 194 0; 195 0; 196 0; 
 197 1; 198 1; 199 1; 200 0; 201 1; 
 202 0; 203 5; 204 7; 205 122; 206 662; 
 207 300; 208 113; 209 38; 210 7; 211 2; 
 212 1; 213 0; 214 1; 215 0; 217 9; 
 218 2; 219 1; 220 0; 221 2; 222 1; 
 223 1; 224 1; 225 1; 226 0; 227 0; 
 231 7; 232 1; 233 1; 234 0; 235 1; 
 236 1; 237 4; 238 3; 239 0; 240 0; 
 245 1; 246 2; 247 19; 248 4; 249 3; 
 250 1; 251 1; 252 0; 253 0; 254 0; 
 259 0; 260 0; 261 0; 262 0; 263 0; 
 264 3; 265 1; 266 1; 267 0; 268 0; 
 269 0; 270 0; 275 2; 276 1; 277 0; 
 280 0; 281 3; 282 0; 283 0; 285 0; 
 286 0; 287 0; 289 1; 290 1; 292 0; 
 293 0; 294 0; 297 0; 298 0; 299 0; 
 304 0; 305 0; 306 0; 307 0; 308 1; 
 309 0; 310 0; 311 0; 312 0; 313 0; 
 315 0; 316 0; 320 0; 322 0; 323 0; 
 324 0; 326 0; 328 0; 332 0; 334 0; 
 335 0; 336 0; 338 0; 339 1; 342 0; 
 343 0; 345 0; 347 0; 348 0; 350 0; 
 352 0; 353 1; 354 77; 355 19; 356 14; 
 357 3; 358 1; 359 0; 362 0; 365 0; 
 366 0; 368 0; 369 0; 370 0; 371 0; 
 374 0; 375 0; 376 0; 377 0; 379 0; 
 380 0; 381 0; 383 0; 385 0; 386 0; 
 388 0; 389 0; 390 0; 391 0; 392 0; 
 396 0; 397 0; 398 0; 401 0; 407 0; 
 408 0; 409 0; 411 0; 413 0; 414 0; 
 416 0; 429 0; 431 0; 432 0; 433 0; 
 434 0; 435 0; 437 0; 438 0; 439 0; 
 440 0; 445 0; 447 0; 449 0; 453 0; 
 454 0; 458 0; 461 0; 462 0; 463 0; 
 465 0; 466 0; 468 0; 472 0; 478 0; 
 481 0; 482 0; 485 0; 486 0; 489 0; 
 491 0; 495 0; 496 0; 497 0; 500 0; 
 501 0; 502 0; 505 0; 508 0; 511 0; 
 514 0; 516 0; 517 0; 519 0; 521 0; 
 525 0; 527 0; 528 0; 529 0; 530 0; 
 539 0; 544 0; 550 0; 552 0; 553 0; 
 556 0; 559 0; 560 0; 561 0; 563 0; 
 564 0; 565 0; 566 0; 570 0; 571 0; 
 574 0; 577 0; 578 0; 582 0; 584 0; 
 585 0; 589 0; 590 0; 591 0; 593 0; 
 594 0; 595 0; 596 0; 600 0; 

Name: M000000_A195024-101-xxx_NA_674839,88_PRED_MDN35_FAME_Hexadec-9-enal
Synon: MST N: Hexadec-9-enal
Synon: RI: 674839,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A195024-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195024-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ee87fbfa-3944-4192-9f61-1f780fe17e75.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1524
Num Peaks: 77
 70 76; 71 1000; 72 76; 76 336; 77 84; 
 78 25; 79 277; 80 227; 81 857; 82 681; 
 83 420; 84 126; 85 92; 86 17; 87 8; 
 88 25; 91 42; 92 8; 93 218; 94 185; 
 95 773; 96 563; 97 429; 98 59; 99 17; 
 100 8; 101 109; 102 8; 105 8; 107 151; 
 108 160; 109 395; 110 319; 111 193; 112 59; 
 113 17; 114 34; 115 8; 120 8; 121 370; 
 122 218; 123 176; 124 395; 125 252; 126 42; 
 127 8; 129 17; 135 328; 136 126; 137 84; 
 138 160; 139 76; 140 8; 142 34; 143 8; 
 150 42; 151 34; 152 25; 153 8; 156 244; 
 157 34; 163 42; 164 17; 165 17; 166 17; 
 167 8; 170 8; 177 17; 179 8; 191 8; 
 192 8; 194 17; 220 50; 221 17; 252 25; 
 253 235; 254 42; 

Name: M000000_A195025-101-xxx_NA_674548,69_PRED_MDN35_FAME_Unknown#sst-cgl-084
Synon: MST N: Unknown#sst-cgl-084
Synon: RI: 674548,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A195025-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A195025-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/62322812-a930-4a55-9051-24e9956234fd.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1525
Num Peaks: 81
 70 12; 71 3; 72 8; 76 9; 77 5; 
 79 3; 80 8; 81 22; 82 24; 83 159; 
 84 11; 85 6; 86 3; 93 26; 94 29; 
 95 14; 96 11; 97 4; 98 4; 99 11; 
 100 5; 106 3; 108 8; 109 4; 110 7; 
 111 2; 112 3; 113 7; 117 13; 119 3; 
 120 8; 121 17; 122 10; 123 37; 124 4; 
 129 34; 130 6; 133 7; 135 7; 136 5; 
 137 604; 138 63; 139 12; 140 3; 141 5; 
 142 3; 143 45; 144 8; 145 19; 155 8; 
 157 8; 165 8; 170 3; 183 2; 185 14; 
 186 3; 195 2; 201 7; 211 4; 212 12; 
 213 2; 225 8; 229 3; 239 32; 240 39; 
 241 9; 255 1000; 256 185; 257 53; 258 8; 
 267 5; 283 24; 284 5; 315 3; 329 15; 
 330 19; 331 5; 357 91; 358 22; 359 8; 
 372 5; 

Name: M000598_A196001-101-xxx_NA_675374,94_PRED_MDN35_FAME_Gulonic acid (6TMS)
Synon: MST N: Gulonic acid (6TMS)
Synon: RI: 675374,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A196001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A196001-101-xxx_
Synon: MST SEL MASS: 333|292|423|433|319
Synon: METB: M000598_D-_preferred
Synon: METB N: Gulonic acid
Synon: METB KEGG: C00191
Synon: METB MAPMAN: gulonate
Synon: METB InChI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1
Synon: METB InChIKey: RGHNJXZEOKUKBD-KKQCNMDGSA-N
Synon: METB CLASS: Acid (Hexonic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ffcc7b49-5d41-4f7b-aba3-0844d450ca1a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H60O7Si6
MW: 629,242
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1530
Num Peaks: 53
 83 75; 99 167; 102 117; 103 829; 104 79; 
 105 46; 117 516; 118 47; 119 56; 129 348; 
 130 94; 131 175; 133 386; 134 88; 143 188; 
 157 214; 159 23; 171 54; 175 34; 189 278; 
 190 68; 191 132; 204 224; 205 882; 206 179; 
 207 111; 217 499; 218 112; 219 96; 221 141; 
 229 115; 277 90; 291 65; 292 1000; 293 285; 
 294 144; 305 329; 306 104; 307 95; 319 689; 
 320 192; 321 101; 331 92; 332 103; 333 926; 
 334 296; 335 142; 345 43; 359 120; 360 42; 
 423 66; 433 88; 435 60; 

Name: M000002_A196002-101-xxx_NA_673388,94_PRED_MDN35_FAME_Isoascorbic acid (4TMS)
Synon: MST N: Isoascorbic acid (4TMS)
Synon: RI: 673388,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A196002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A196002-101-xxx_
Synon: MST SEL MASS: 332|449|464|117|303
Synon: METB: M000002_D-_preferred
Synon: METB N: (5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one
Synon: METB N: Araboascorbic acid
Synon: METB N: D(-)-Isoascorbic acid
Synon: METB N: D-Araboascorbic acid
Synon: METB N: D-Erythorbic acid
Synon: METB N: D-erythro-hex-2-enonic acid gamma-lactone
Synon: METB N: D-erythro-hex-2-enono-1,4-lactone
Synon: METB N: D-isoascorbic acid
Synon: METB N: D-Isoascorbic acid
Synon: METB N: Erythorbic acid
Synon: METB N: Isoascorbic acid
Synon: METB N: Isoascorbic acid, D-
Synon: METB N: Isovitamin C
Synon: METB CAS: 89-65-6
Synon: METB KEGG: C00072
Synon: METB MAPMAN: Isoascorbate
Synon: METB InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m1/s1
Synon: METB InChIKey: CIWBSHSKHKDKBQ-DUZGATOHSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/350c92c5-fbd9-4886-9edc-284afd066471.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H40O6Si4
MW: 464,849
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1531
Num Peaks: 96
 76 26; 77 27; 79 29; 81 22; 87 31; 
 89 130; 99 50; 101 69; 103 139; 105 24; 
 115 46; 117 859; 118 81; 119 68; 127 51; 
 129 24; 131 114; 133 394; 134 63; 135 53; 
 140 9; 141 32; 142 70; 143 69; 144 14; 
 150 35; 153 21; 157 38; 159 11; 161 12; 
 169 46; 170 39; 171 23; 173 21; 175 17; 
 177 19; 183 15; 189 30; 190 11; 191 32; 
 197 22; 199 24; 201 22; 205 496; 206 91; 
 207 82; 208 17; 215 116; 216 34; 217 29; 
 221 99; 222 28; 223 16; 229 9; 230 11; 
 231 15; 241 23; 243 28; 244 24; 245 15; 
 257 36; 258 50; 259 51; 260 82; 261 19; 
 269 9; 289 10; 303 68; 304 83; 305 38; 
 306 19; 317 9; 331 57; 332 1000; 333 311; 
 334 152; 335 28; 336 9; 345 66; 346 27; 
 359 134; 360 49; 361 61; 362 16; 374 123; 
 375 43; 376 19; 405 37; 406 12; 407 8; 
 419 38; 420 12; 449 24; 450 15; 451 8; 
 464 17; 

Name: M000690_A196003-101-xxx_NA_632938,19_TRUE_MDN35_FAME_Galacturonic acid (1MEOX) (5TMS) BP
Synon: MST N: Galacturonic acid (1MEOX) (5TMS) BP
Synon: RI: 632938,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A196003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A196003-101-xxx_
Synon: MST SEL MASS: 333|160|423|292|364
Synon: METB: M000690_D-_preferred
Synon: METB N: (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
Synon: METB N: aldehydo-D-galacturonic acid
Synon: METB N: D-galacturonic acid
Synon: METB N: D-Galacturonic acid monohydrate
Synon: METB N: Galacturonic acid
Synon: METB N: Galacturonic acid monohydrate
Synon: METB CAS: 685-73-4
Synon: METB KEGG: C00333
Synon: METB CLASS: Acid (Hexuronic)
Synon: METB: M000690_DL-_correct
Synon: METB N: (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
Synon: METB N: aldehydo-D-galacturonic acid
Synon: METB N: D-galacturonic acid
Synon: METB N: D-Galacturonic acid monohydrate
Synon: METB N: Galacturonic acid
Synon: METB KEGG: C16245
Synon: METB InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)
Synon: METB InChIKey: IAJILQKETJEXLJ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hexuronic)
Synon: METB: M000690_L-_rare
Synon: METB N: (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
Synon: METB N: aldehydo-D-galacturonic acid
Synon: METB N: D-galacturonic acid
Synon: METB N: D-Galacturonic acid monohydrate
Synon: METB N: Galacturonic acid
Synon: METB KEGG: C16245
Synon: METB InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1
Synon: METB InChIKey: IAJILQKETJEXLJ-RSJOWCBRSA-N
Synon: METB CLASS: Acid (Hexuronic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4d937d88-a569-4a52-a84b-84f3884787d1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H53NO7Si5
MW: 584,087
CAS#: NA
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1532
Num Peaks: 147
 70 18; 71 20; 76 20; 77 17; 82 7; 
 83 19; 84 12; 85 25; 86 15; 87 18; 
 88 9; 89 294; 90 27; 91 14; 96 10; 
 99 24; 100 52; 101 44; 102 72; 103 400; 
 104 44; 105 79; 106 8; 111 8; 112 6; 
 113 13; 114 26; 115 26; 116 22; 117 51; 
 118 7; 119 33; 126 8; 127 18; 128 11; 
 129 99; 130 60; 131 110; 132 22; 133 287; 
 134 40; 135 24; 140 4; 141 8; 142 12; 
 143 285; 144 40; 145 29; 150 11; 151 7; 
 154 6; 155 5; 157 11; 158 12; 160 554; 
 161 75; 162 26; 163 40; 164 6; 168 4; 
 170 5; 171 112; 172 35; 173 22; 174 11; 
 175 17; 177 14; 182 6; 183 7; 187 7; 
 188 7; 189 201; 190 44; 191 84; 192 14; 
 193 8; 200 6; 201 7; 203 8; 204 94; 
 205 43; 206 13; 207 25; 208 5; 210 4; 
 214 17; 215 12; 216 14; 217 149; 218 30; 
 219 108; 220 26; 221 54; 222 12; 223 6; 
 228 6; 229 12; 230 9; 231 26; 232 9; 
 233 21; 234 8; 235 13; 245 29; 246 12; 
 247 6; 256 7; 257 6; 261 8; 262 6; 
 263 5; 273 4; 274 18; 277 40; 278 13; 
 279 8; 291 21; 292 194; 293 57; 294 25; 
 295 5; 305 92; 306 30; 307 15; 308 3; 
 314 8; 318 14; 319 8; 320 5; 321 7; 
 333 1000; 334 315; 335 156; 336 31; 337 13; 
 345 14; 347 6; 361 9; 393 19; 394 8; 
 395 6; 419 10; 420 5; 423 47; 424 20; 
 425 9; 451 3; 

Name: M000000_A196004-101-xxx_NA_672920,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 672920,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A196004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A196004-101-xxx_
Synon: MST SEL MASS: 361|332|217|243|271
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bcc8b26a-06c6-414d-a444-5d00483c0781.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1533
Num Peaks: 118
 70 36; 72 81; 76 43; 77 32; 81 52; 
 82 89; 83 18; 85 24; 86 17; 87 27; 
 88 24; 89 243; 90 24; 91 30; 96 13; 
 97 15; 98 9; 99 25; 100 53; 101 101; 
 102 53; 103 482; 104 52; 105 67; 109 19; 
 110 24; 111 24; 112 15; 113 24; 114 21; 
 115 54; 116 56; 117 253; 118 36; 119 47; 
 126 18; 127 22; 128 25; 129 389; 130 158; 
 131 143; 132 33; 133 268; 134 35; 135 27; 
 139 15; 140 17; 141 15; 142 59; 143 78; 
 144 23; 145 33; 146 18; 150 19; 153 17; 
 154 13; 155 51; 156 19; 157 128; 158 56; 
 159 24; 160 71; 161 64; 162 13; 163 42; 
 168 19; 169 246; 170 161; 171 43; 172 19; 
 173 19; 174 34; 177 15; 183 15; 186 42; 
 189 163; 190 36; 191 86; 192 17; 200 15; 
 201 13; 203 27; 204 223; 205 87; 206 26; 
 207 15; 215 17; 216 20; 217 1000; 218 205; 
 219 142; 220 23; 221 19; 228 13; 229 30; 
 230 17; 231 26; 242 28; 243 122; 244 60; 
 245 34; 246 17; 247 16; 248 13; 259 15; 
 260 19; 271 79; 272 21; 273 11; 291 15; 
 319 23; 331 22; 332 61; 333 24; 360 13; 
 361 204; 362 73; 363 32; 

Name: M000000_A196005-101-xxx_NA_676944_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 676944
Synon: RI MDN35 FAME: PRED
Synon: MST: A196005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A196005-101-xxx_
Synon: MST SEL MASS: 299|83|97|111|125
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e44de3cc-7f8b-4e8c-bb86-9d101cbc5975.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1534
Num Peaks: 101
 71 220; 76 121; 77 63; 78 49; 80 7; 
 83 652; 84 145; 85 175; 86 34; 88 10; 
 91 220; 93 182; 95 37; 96 10; 97 704; 
 98 66; 111 157; 121 9; 122 27; 125 29; 
 137 34; 178 41; 184 44; 185 32; 215 37; 
 225 14; 230 7; 235 15; 236 80; 253 22; 
 298 15; 299 1000; 300 324; 301 77; 313 12; 
 314 24; 315 24; 318 39; 325 15; 334 12; 
 339 34; 340 7; 342 34; 344 10; 347 27; 
 348 19; 352 14; 357 12; 367 31; 374 34; 
 380 37; 382 17; 385 22; 386 20; 389 17; 
 390 9; 405 12; 407 56; 417 19; 418 10; 
 420 24; 421 20; 425 17; 427 14; 428 27; 
 432 31; 437 44; 438 46; 442 26; 446 58; 
 447 22; 448 12; 449 14; 453 7; 455 24; 
 456 31; 463 9; 465 26; 481 9; 482 14; 
 486 19; 492 24; 493 15; 494 22; 496 32; 
 503 10; 515 12; 517 14; 524 24; 525 9; 
 531 34; 535 15; 537 14; 538 22; 552 15; 
 555 39; 569 9; 572 7; 577 7; 583 9; 
 589 12; 

Name: M000000_A196006-101-xxx_NA_672308,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 672308,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A196006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A196006-101-xxx_
Synon: MST SEL MASS: 210|228|155|103|91
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/43448281-7853-4932-994a-d3564ee3e4bb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1535
Num Peaks: 67
 70 8; 72 42; 76 28; 77 58; 78 11; 
 79 45; 80 20; 81 24; 82 41; 83 28; 
 84 8; 87 41; 88 53; 90 59; 91 226; 
 92 23; 93 45; 94 22; 95 23; 96 35; 
 97 14; 100 5; 103 1000; 104 100; 105 64; 
 107 7; 108 12; 109 5; 110 7; 113 45; 
 114 5; 119 20; 120 7; 121 9; 122 9; 
 126 47; 127 5; 134 9; 135 7; 136 7; 
 138 7; 139 5; 140 38; 141 5; 154 39; 
 155 174; 156 26; 168 34; 169 19; 170 12; 
 182 31; 183 20; 185 7; 187 8; 196 11; 
 200 5; 210 299; 211 54; 212 31; 213 5; 
 228 134; 229 20; 230 8; 242 5; 243 11; 
 248 8; 249 5; 

Name: M000225_A196007-101-xxx_NA_722966,06_TRUE_MDN35_FAME_Coniferylaldehyde, trans- (1MEOX) (1TMS) BP
Synon: MST N: Coniferylaldehyde, trans- (1MEOX) (1TMS) BP
Synon: RI: 722966,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A196007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A196007-101-xxx_
Synon: MST SEL MASS: 279|248|218|232|264
Synon: METB: M000225_E-_preferred
Synon: METB N: 2-Propen-1-al, 3-(4-hydroxy-3-methoxyphenyl)-
Synon: METB N: 3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
Synon: METB N: 4-hydroxy-3-methoxycinnamaldehyde
Synon: METB N: 4-Hydroxy-3-methoxycinnamaldehyde
Synon: METB N: Cinnamaldehyde, 4-hydroxy-3-methoxy-
Synon: METB N: Coniferaldehyde
Synon: METB N: coniferyl aldehyde
Synon: METB N: Coniferyl aldehyde
Synon: METB N: Coniferylaldehyde
Synon: METB N: Ferulaldehyde
Synon: METB CAS: 458-36-6
Synon: METB KEGG: C02666
Synon: METB MAPMAN: 4-Hydroxy-3-methoxycinnamaldehyde
Synon: METB InChI: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
Synon: METB InChIKey: DKZBBWMURDFHNE-NSCUHMNNSA-N
Synon: METB CLASS: Aldehyde (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/882e04b4-d1cd-431a-ba26-9cd022eb9ba9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C14H21NO3Si
MW: 279,407
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1536
Num Peaks: 148
 70 14; 71 17; 72 39; 76 107; 77 166; 
 78 64; 79 46; 80 18; 81 13; 82 16; 
 83 45; 84 9; 85 18; 86 12; 87 36; 
 88 103; 89 361; 90 77; 91 108; 92 26; 
 93 23; 94 40; 95 39; 96 9; 97 5; 
 98 5; 99 11; 100 9; 101 152; 102 147; 
 103 73; 104 83; 105 53; 106 12; 107 31; 
 108 29; 109 54; 110 7; 111 7; 113 8; 
 114 23; 115 106; 116 384; 117 175; 118 54; 
 119 36; 120 12; 121 24; 122 6; 123 8; 
 124 16; 125 7; 127 12; 128 38; 129 40; 
 130 53; 131 79; 132 81; 133 49; 134 13; 
 135 71; 136 38; 137 59; 138 8; 140 7; 
 141 8; 142 36; 143 26; 144 210; 145 53; 
 146 42; 150 16; 151 18; 154 4; 156 13; 
 157 14; 158 17; 159 31; 160 97; 161 84; 
 162 25; 163 33; 164 7; 165 28; 166 10; 
 170 4; 171 5; 172 26; 173 51; 174 62; 
 175 94; 176 84; 177 24; 178 8; 179 35; 
 180 9; 184 3; 185 8; 186 21; 187 113; 
 188 127; 189 58; 190 82; 191 62; 192 22; 
 193 15; 198 4; 200 18; 201 11; 202 201; 
 203 67; 204 45; 205 30; 206 48; 207 13; 
 209 4; 214 4; 215 7; 216 44; 217 656; 
 218 998; 219 211; 220 76; 221 28; 222 8; 
 228 6; 229 6; 230 14; 231 17; 232 341; 
 233 99; 234 31; 235 6; 246 18; 247 67; 
 248 1000; 249 264; 250 74; 251 11; 264 70; 
 265 14; 266 5; 277 4; 278 468; 279 559; 
 280 126; 281 34; 282 4; 

Name: M000013_A196010-101-xxx_NA_671069,25_TRUE_MDN35_FAME_Asparagine [+CO2] (4TMS)
Synon: MST N: Asparagine [+CO2] (4TMS)
Synon: RI: 671069,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A196010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A196010-101-xxx_
Synon: MST SEL MASS: 449|465|232|188|347
Synon: METB: M000013_DL-_correct
Synon: METB N: 2,4-diamino-4-oxobutanoic acid
Synon: METB N: 2-amino-3-carbamoylpropanoic acid
Synon: METB N: Asparagin
Synon: METB N: asparagina
Synon: METB N: asparagine
Synon: METB N: Asparagine
Synon: METB N: Butanoic acid, 2,4-diamino-4-oxo-
Synon: METB N: Hasp
Synon: METB N: Succinamic acid, 2-amino-
Synon: METB CAS: 2058-58-4
Synon: METB KEGG: C00152
Synon: METB MAPMAN: asparagine
Synon: METB InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
Synon: METB InChIKey: DCXYFEDJOCDNAF-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/86fb3fb8-6466-405d-b55f-f1d8004afcf7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C17H40N2O5Si4
MW: 464,852
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1537
Num Peaks: 88
 70 354; 71 115; 72 75; 76 22; 77 14; 
 84 19; 85 88; 86 17; 87 9; 95 7; 
 96 13; 98 35; 99 44; 100 165; 101 23; 
 102 11; 113 25; 114 95; 115 40; 116 82; 
 117 54; 118 11; 128 20; 129 42; 130 15; 
 131 103; 132 25; 133 124; 134 14; 135 12; 
 141 18; 142 29; 144 10; 150 12; 154 14; 
 158 11; 163 70; 167 19; 169 15; 170 20; 
 172 54; 173 13; 174 66; 175 8; 185 14; 
 186 12; 188 209; 189 52; 190 65; 200 9; 
 203 19; 213 12; 216 51; 221 40; 228 21; 
 230 42; 232 1000; 233 183; 234 82; 235 11; 
 241 11; 242 43; 244 46; 257 71; 258 38; 
 259 16; 287 13; 316 16; 329 8; 331 31; 
 334 46; 347 177; 348 121; 349 51; 350 17; 
 359 80; 360 31; 361 15; 374 31; 375 17; 
 449 415; 450 163; 451 81; 452 25; 453 8; 
 464 37; 465 15; 466 10; 

Name: M000801_A196011-101-xxx_NA_660130,31_TRUE_MDN35_FAME_Gallic acid (4TMS)
Synon: MST N: Gallic acid (4TMS)
Synon: RI: 660130,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A196011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A196011-101-xxx_
Synon: MST SEL MASS: 458|443|281|355|399
Synon: METB: M000801_NA_preferred
Synon: METB N: 3,4,5-trihydroxybenzoic acid
Synon: METB N: Benzoic acid, 3,4,5-trihydroxy-
Synon: METB N: gallic acid
Synon: METB N: Gallic acid
Synon: METB N: Pyrogallol-5-carboxylic acid
Synon: METB CAS: 149-91-7
Synon: METB KEGG: C01424
Synon: METB InChI: InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
Synon: METB InChIKey: LNTHITQWFMADLM-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9cd80bb6-3607-4884-b3e8-e5a3e4940743.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H38O5Si4
MW: 458,844
CAS#: 2078-17-3
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1538
Num Peaks: 59
 77 20; 79 22; 91 22; 103 89; 105 24; 
 117 56; 118 9; 131 38; 133 103; 135 34; 
 145 17; 150 7; 167 8; 177 21; 179 141; 
 180 21; 181 17; 189 29; 190 19; 191 30; 
 193 35; 195 10; 203 10; 221 18; 223 15; 
 228 9; 232 20; 237 24; 238 13; 251 20; 
 253 37; 254 10; 267 12; 279 10; 281 1000; 
 282 210; 283 101; 284 14; 295 17; 311 69; 
 312 20; 313 10; 325 10; 355 59; 369 27; 
 370 16; 371 9; 399 53; 400 22; 401 10; 
 443 185; 444 69; 445 38; 446 10; 458 509; 
 459 211; 460 109; 461 31; 462 8; 

Name: M000802_A196012-101-xxx_NA_675039,62_PRED_MDN35_FAME_Indole-3-acetic acid ethyl ester (1TMS)
Synon: MST N: Indole-3-acetic acid ethyl ester (1TMS)
Synon: RI: 675039,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A196012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A196012-101-xxx_
Synon: MST SEL MASS: 202|275|130|186|156
Synon: METB: M000802_NA_preferred
Synon: METB N: ethyl 2-(1H-indol-3-yl)acetate
Synon: METB N: Indole-3-acetic acid ethyl ester
Synon: METB N: Indole-3-acetic acid ethyl ester, 1H-
Synon: METB CAS: 778-82-5
Synon: METB InChI: InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3
Synon: METB InChIKey: HUDBDWIQSIGUDI-UHFFFAOYSA-N
Synon: METB CLASS: Indole
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0a81f333-15eb-4351-b73e-2a7d701d42bc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C15H21NO2Si
MW: 275,419
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1539
Num Peaks: 43
 70 3; 71 7; 76 7; 77 8; 83 3; 
 85 4; 89 3; 91 3; 93 3; 101 6; 
 102 12; 103 13; 105 3; 115 6; 117 3; 
 119 4; 128 8; 129 17; 130 44; 131 8; 
 143 5; 144 5; 145 23; 146 5; 156 10; 
 160 6; 169 3; 170 12; 172 11; 184 5; 
 186 24; 187 5; 188 4; 200 43; 202 1000; 
 203 176; 204 53; 205 6; 232 4; 260 5; 
 275 235; 276 50; 277 13; 

Name: M000000_A196013-101-xxx_NA_674373,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 674373,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A196013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A196013-101-xxx_
Synon: MST SEL MASS: 260|305|432|247|318
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0b956517-9eae-4310-8e24-21451e1f6de2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H54O6Si5
MW: 555,088
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1540
Num Peaks: 140
 71 46; 72 9; 78 15; 81 17; 85 19; 
 89 165; 99 14; 103 221; 104 10; 105 21; 
 114 15; 119 12; 129 204; 130 36; 131 99; 
 133 491; 134 50; 135 27; 139 10; 140 7; 
 141 10; 142 15; 143 17; 144 12; 145 15; 
 146 17; 150 19; 157 34; 159 233; 160 31; 
 161 26; 163 74; 172 9; 175 14; 177 45; 
 184 10; 187 12; 189 31; 191 350; 192 55; 
 193 19; 204 163; 205 62; 207 127; 214 9; 
 215 14; 217 1000; 218 187; 219 84; 221 50; 
 222 12; 230 43; 231 22; 233 77; 234 19; 
 243 29; 245 26; 247 123; 248 14; 260 400; 
 261 108; 262 31; 265 62; 271 12; 273 17; 
 276 12; 279 14; 280 9; 282 9; 288 9; 
 291 10; 293 12; 296 10; 298 10; 305 465; 
 306 136; 307 74; 309 15; 311 15; 312 14; 
 314 10; 316 14; 318 331; 319 122; 320 63; 
 321 9; 322 12; 335 10; 336 12; 343 38; 
 344 31; 345 14; 357 7; 360 9; 362 9; 
 370 9; 375 15; 379 14; 389 9; 390 9; 
 400 12; 404 9; 414 9; 417 15; 424 14; 
 427 9; 432 65; 433 72; 434 26; 442 10; 
 449 10; 451 24; 455 15; 458 9; 462 15; 
 465 14; 468 9; 473 12; 475 9; 481 15; 
 482 7; 484 9; 491 7; 495 7; 501 7; 
 507 9; 518 7; 520 12; 526 7; 529 7; 
 553 9; 564 7; 566 7; 579 10; 581 12; 
 583 9; 587 21; 590 9; 593 12; 598 5; 

Name: M000620_A196014-101-xxx_NA_672310,12_PRED_MDN35_FAME_similar to NA (Inositol like)
Synon: MST N: similar to NA (Inositol like)
Synon: RI: 672310,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A196014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A196014-101-xxx_
Synon: MST SEL MASS: 318|305|265|191|507
Synon: METB: M000620_chiro_preferred
Synon: METB N: (-)-Inositol
Synon: METB N: (1R,2R,3R,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol
Synon: METB N: 1,2,4/3,5,6-cyclohexanehexol
Synon: METB N: 1L-chiro-inositol
Synon: METB N: Inositol, chiro-
Synon: METB N: L-Inositol
Synon: METB KEGG: C00137
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m1/s1
Synon: METB InChIKey: CDAISMWEOUEBRE-SHFUYGGZSA-N
Synon: METB CLASS: Polyol (Inositol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d1081be4-853c-41ba-b76d-32bcf39c3292.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H60O6Si6
MW: 613,243
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1541
Num Peaks: 66
 80 27; 82 12; 103 108; 104 15; 105 16; 
 109 14; 111 31; 117 22; 119 13; 129 138; 
 130 22; 131 68; 133 94; 140 16; 143 30; 
 144 31; 163 13; 173 16; 175 13; 189 47; 
 191 380; 192 75; 200 18; 203 24; 204 142; 
 205 28; 206 19; 208 22; 217 666; 218 119; 
 219 64; 220 26; 229 16; 230 32; 241 16; 
 246 20; 255 13; 264 46; 265 226; 267 28; 
 268 15; 270 16; 291 83; 296 17; 299 19; 
 302 12; 305 803; 306 225; 307 91; 308 24; 
 312 17; 318 1000; 319 327; 320 147; 327 21; 
 333 15; 343 30; 367 87; 379 13; 390 16; 
 396 13; 430 13; 433 101; 435 25; 507 66; 
 522 13; 

Name: M000000_A196015-101-xxx_NA_675289,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 675289,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A196015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A196015-101-xxx_
Synon: MST SEL MASS: 217|361|332|243|204
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/44963b1d-edee-49b8-8213-42bcb296084b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1542
Num Peaks: 37
 89 130; 101 68; 103 389; 117 157; 129 229; 
 130 101; 131 97; 133 152; 143 48; 155 48; 
 157 91; 160 59; 161 63; 169 133; 170 99; 
 174 42; 186 45; 189 134; 191 101; 204 295; 
 205 126; 206 46; 217 1000; 218 186; 219 124; 
 229 35; 231 31; 243 110; 244 59; 245 36; 
 271 84; 299 324; 319 59; 332 91; 361 300; 
 362 94; 363 50; 

Name: M000000_A196021-101-xxx_NA_676287,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 676287,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A196021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A196021-101-xxx_
Synon: MST SEL MASS: 333|292|319|305|359
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d0b34e20-b162-498a-bc6d-3d18e738b809.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1543
Num Peaks: 36
 79 548; 83 302; 84 201; 100 302; 101 101; 
 103 548; 117 402; 129 402; 131 201; 133 302; 
 143 151; 151 151; 155 151; 157 151; 189 251; 
 191 151; 204 1000; 205 503; 206 151; 207 101; 
 217 648; 218 151; 219 101; 221 151; 229 101; 
 255 101; 292 452; 293 101; 305 151; 306 50; 
 319 402; 320 101; 333 452; 334 101; 335 50; 
 359 50; 

Name: M000000_A196022-101-xxx_NA_677949,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 677949,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A196022-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A196022-101-xxx_
Synon: MST SEL MASS: 420|229|332|205|214
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e3c59af1-62a6-4c48-82c0-d02bf5a1934d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1544
Num Peaks: 41
 76 100; 84 100; 89 900; 100 300; 101 100; 
 103 1000; 104 200; 105 100; 115 200; 117 600; 
 119 400; 126 200; 129 200; 131 100; 133 600; 
 143 200; 154 100; 159 200; 172 100; 175 200; 
 186 100; 189 200; 205 500; 207 100; 214 200; 
 217 200; 219 100; 229 300; 230 100; 235 100; 
 244 100; 272 100; 302 100; 303 100; 316 100; 
 330 100; 332 100; 420 500; 421 200; 422 100; 
 423 100; 

Name: M001031_A196023-101-xxx_NA_696275,19_TRUE_MDN35_FAME_Ethanesulfonic acid, 2-cyclohexylamino- (2TMS)
Synon: MST N: Ethanesulfonic acid, 2-cyclohexylamino- (2TMS)
Synon: RI: 696275,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A196023-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A196023-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001031_NA_correct
Synon: METB N: 2-(Cyclohexylamino)ethanesulfonic acid
Synon: METB N: CHES
Synon: METB N: CHES|2-(Cyclohexylamino)-ethansulfonsäure
Synon: METB N: Ethanesulfonic acid, 2-cyclohexylamino-
Synon: METB CAS: 103-47-9
Synon: METB InChI: InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)
Synon: METB InChIKey: MKWKNSIESPFAQN-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/40acb7f6-31df-4f89-a616-7027d56ac60c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C14H33NO3SSi2
MW: 351,654
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1545
Num Peaks: 231
 70 49; 71 28; 72 115; 76 20; 77 46; 
 78 7; 79 58; 80 99; 81 69; 82 1000; 
 83 124; 84 28; 85 29; 86 49; 87 15; 
 88 8; 89 6; 90 1; 91 4; 92 3; 
 93 13; 94 14; 95 13; 96 45; 97 14; 
 98 18; 99 24; 100 196; 101 38; 102 125; 
 103 20; 104 7; 105 4; 106 7; 107 2; 
 108 7; 109 3; 110 18; 111 4; 112 36; 
 113 15; 114 26; 115 109; 116 108; 117 19; 
 118 6; 119 8; 120 6; 121 1; 122 13; 
 123 11; 124 39; 125 12; 126 28; 127 7; 
 128 30; 129 4; 130 2; 131 23; 132 4; 
 133 57; 134 11; 135 7; 136 2; 137 22; 
 138 8; 139 9; 140 24; 141 7; 142 39; 
 143 7; 144 3; 146 53; 150 4; 151 2; 
 152 16; 153 23; 154 29; 155 7; 156 33; 
 157 5; 158 2; 159 1; 160 4; 161 2; 
 162 1; 163 2; 164 1; 165 15; 166 3; 
 167 2; 168 7; 169 3; 170 60; 171 10; 
 172 3; 173 1; 174 1; 175 0; 176 1; 
 177 1; 178 1; 179 1; 180 2; 181 3; 
 182 9; 183 2; 184 274; 185 47; 186 14; 
 187 2; 188 1; 189 0; 190 1; 191 0; 
 192 0; 193 0; 194 4; 195 1; 196 8; 
 197 4; 198 163; 199 30; 200 9; 201 1; 
 202 1; 203 0; 204 1; 205 0; 206 0; 
 207 0; 208 0; 209 0; 210 1; 211 13; 
 212 3; 213 2; 214 1; 215 0; 216 0; 
 217 0; 218 0; 219 0; 220 53; 221 8; 
 222 5; 223 1; 224 1; 225 68; 226 16; 
 227 13; 228 3; 229 1; 232 0; 234 0; 
 235 0; 236 25; 237 4; 238 3; 239 1; 
 240 6; 241 3; 242 1; 243 0; 248 0; 
 250 1; 251 0; 252 1; 253 52; 254 16; 
 255 9; 256 2; 257 0; 258 2; 259 0; 
 262 1; 263 0; 264 0; 266 0; 268 2; 
 269 0; 270 0; 271 0; 272 0; 273 0; 
 276 0; 278 2; 279 1; 280 4; 281 1; 
 282 9; 283 2; 284 1; 285 0; 287 0; 
 290 0; 294 0; 295 1; 296 0; 306 0; 
 307 7; 308 546; 309 149; 310 90; 311 18; 
 312 5; 313 1; 314 0; 315 0; 322 2; 
 323 1; 324 0; 328 0; 329 0; 330 0; 
 332 0; 335 1; 336 46; 337 13; 338 7; 
 339 1; 340 0; 341 0; 344 0; 346 0; 
 350 3; 351 52; 352 16; 353 8; 354 1; 
 355 0; 

Name: M000000_A196026-101-xxx_NA_680056,56_PRED_MDN35_FAME_NA_234_161_105_81
Synon: MST N: NA_234_161_105_81
Synon: RI: 680056,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A196026-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A196026-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/731ab680-2561-4d31-a6d0-d719b7abc9e1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1546
Num Peaks: 322
 70 29; 71 69; 72 12; 76 14; 77 415; 
 78 100; 79 457; 80 93; 81 900; 82 325; 
 83 149; 84 16; 85 21; 86 5; 87 10; 
 88 4; 89 19; 90 4; 91 595; 92 146; 
 93 502; 94 101; 95 389; 96 58; 97 52; 
 98 9; 99 9; 100 3; 101 5; 102 16; 
 103 65; 104 25; 105 1000; 106 164; 107 136; 
 108 169; 109 579; 110 278; 111 45; 112 5; 
 113 5; 114 3; 115 124; 116 41; 117 136; 
 118 110; 119 789; 120 151; 121 176; 122 71; 
 123 94; 124 25; 125 127; 126 16; 127 25; 
 128 62; 129 52; 130 23; 131 90; 132 42; 
 133 294; 134 161; 135 130; 136 45; 137 241; 
 138 49; 139 10; 140 3; 141 16; 142 10; 
 143 19; 144 12; 145 97; 146 28; 150 17; 
 151 73; 152 19; 153 47; 154 5; 155 2; 
 156 2; 157 3; 158 10; 159 26; 160 64; 
 161 839; 162 195; 163 63; 164 29; 165 29; 
 166 9; 167 2; 168 2; 169 2; 170 1; 
 171 2; 172 2; 173 19; 174 7; 175 170; 
 176 28; 177 64; 178 26; 179 78; 181 0; 
 183 2; 184 1; 185 1; 186 1; 187 1; 
 188 3; 189 7; 190 433; 191 123; 192 32; 
 193 10; 194 4; 195 1; 196 1; 197 1; 
 198 1; 199 1; 200 0; 201 6; 202 2; 
 203 1; 204 2; 205 3; 206 6; 207 2; 
 208 1; 209 0; 210 1; 211 0; 212 0; 
 213 0; 214 0; 215 1; 216 8; 217 3; 
 218 1; 219 79; 220 13; 221 2; 222 3; 
 223 0; 224 1; 226 0; 230 0; 231 0; 
 232 0; 233 2; 234 74; 235 15; 236 2; 
 237 0; 241 0; 245 0; 249 0; 252 0; 
 258 0; 264 0; 265 0; 274 0; 279 0; 
 283 0; 284 0; 287 0; 289 0; 292 0; 
 293 0; 295 0; 296 0; 301 0; 304 0; 
 305 0; 306 0; 308 0; 309 0; 310 0; 
 312 0; 313 0; 314 0; 318 0; 319 0; 
 320 0; 322 0; 325 0; 330 0; 333 0; 
 337 0; 341 0; 342 0; 344 0; 345 0; 
 347 0; 348 0; 356 0; 357 0; 359 0; 
 360 0; 361 0; 363 0; 365 0; 368 0; 
 370 0; 372 0; 373 0; 374 0; 375 0; 
 379 0; 380 0; 382 0; 388 0; 390 0; 
 391 0; 394 0; 395 0; 396 0; 397 0; 
 399 0; 403 0; 404 0; 406 0; 407 0; 
 409 0; 411 0; 412 0; 415 0; 418 0; 
 419 0; 422 0; 423 0; 427 0; 430 0; 
 431 0; 432 0; 436 0; 437 0; 441 0; 
 444 0; 446 0; 449 0; 450 0; 453 0; 
 454 0; 459 0; 460 0; 464 0; 465 0; 
 468 0; 469 0; 471 0; 472 0; 474 0; 
 477 0; 478 0; 480 0; 482 0; 483 0; 
 484 0; 488 0; 489 0; 491 0; 492 0; 
 493 0; 494 0; 495 0; 496 0; 498 0; 
 499 0; 500 0; 503 0; 504 0; 506 0; 
 509 0; 510 0; 511 0; 512 0; 515 0; 
 517 0; 518 0; 520 0; 521 0; 524 0; 
 528 0; 529 0; 531 0; 532 0; 533 0; 
 534 0; 536 0; 537 0; 539 0; 540 0; 
 543 0; 545 0; 548 0; 554 0; 555 0; 
 559 0; 561 0; 562 0; 563 0; 564 0; 
 565 0; 566 0; 567 0; 568 0; 572 0; 
 574 0; 575 0; 579 0; 581 0; 582 0; 
 586 0; 588 0; 592 0; 593 0; 596 0; 
 598 0; 600 0; 

Name: M000000_A196027-101-xxx_NA_680097,25_PRED_MDN35_FAME_D196430
Synon: MST N: D196430
Synon: RI: 680097,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A196027-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A196027-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/21a1eeae-3136-41ae-8369-62e1962923d6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1547
Num Peaks: 148
 70 37; 71 26; 72 175; 76 108; 77 118; 
 78 10; 79 14; 81 20; 83 115; 84 15; 
 85 37; 87 24; 89 35; 91 20; 93 10; 
 94 10; 95 57; 99 67; 100 10; 101 121; 
 102 466; 103 330; 104 34; 105 27; 109 15; 
 111 57; 112 10; 113 68; 115 71; 116 57; 
 117 158; 118 10; 119 71; 125 10; 126 25; 
 127 84; 128 15; 129 368; 130 338; 131 280; 
 132 47; 133 638; 134 74; 135 74; 141 135; 
 142 13; 143 1000; 144 111; 145 68; 146 10; 
 150 30; 151 15; 154 17; 156 13; 157 74; 
 158 10; 159 23; 161 10; 169 142; 170 13; 
 171 31; 173 27; 175 10; 177 77; 178 10; 
 183 10; 184 10; 185 34; 187 27; 189 301; 
 190 51; 191 136; 192 21; 193 27; 194 10; 
 201 41; 203 31; 204 389; 205 91; 206 30; 
 211 27; 213 10; 215 64; 216 20; 217 813; 
 218 165; 219 109; 220 27; 221 31; 229 44; 
 230 33; 231 24; 233 44; 243 34; 244 118; 
 245 64; 246 20; 257 149; 258 27; 259 17; 
 261 14; 273 20; 274 10; 275 10; 285 186; 
 286 37; 287 16; 291 58; 292 119; 293 30; 
 294 10; 303 34; 304 10; 305 152; 306 40; 
 307 10; 318 40; 319 57; 320 14; 331 95; 
 332 30; 333 156; 334 81; 335 44; 336 15; 
 346 10; 347 172; 348 51; 349 20; 350 10; 
 362 20; 363 10; 364 10; 375 74; 376 24; 
 379 17; 387 10; 390 13; 391 15; 419 10; 
 437 10; 465 33; 466 10; 476 10; 480 84; 
 481 34; 482 24; 510 10; 

Name: M000000_A196028-101-xxx_NA_681554,69_PRED_MDN35_FAME_NA196028 (classified unknown)
Synon: MST N: NA196028 (classified unknown)
Synon: RI: 681554,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A196028-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A196028-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/207ae132-2178-4239-b99d-190105c96098.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1548
Num Peaks: 183
 70 13; 71 15; 72 68; 76 30; 77 22; 
 78 1; 79 0; 80 0; 81 126; 82 6; 
 83 10; 84 2; 85 14; 86 0; 87 22; 
 88 8; 89 64; 90 4; 91 4; 95 6; 
 96 1; 97 87; 98 6; 99 23; 100 2; 
 101 71; 102 42; 103 350; 104 33; 105 24; 
 107 3; 109 0; 111 21; 113 14; 114 1; 
 115 31; 116 27; 117 188; 118 15; 119 29; 
 120 1; 121 1; 125 6; 126 0; 127 12; 
 129 238; 130 42; 131 125; 132 16; 133 277; 
 134 35; 135 26; 137 0; 140 0; 141 6; 
 142 10; 143 100; 144 10; 145 14; 146 1; 
 150 9; 151 5; 152 0; 153 10; 155 20; 
 156 5; 157 32; 158 1; 159 4; 160 0; 
 161 2; 163 1; 169 36; 170 3; 171 24; 
 172 2; 173 7; 174 2; 175 5; 176 0; 
 177 12; 182 0; 184 0; 187 1; 189 123; 
 190 21; 191 55; 192 7; 193 12; 197 21; 
 198 1; 199 2; 201 6; 202 1; 203 11; 
 204 141; 205 73; 206 16; 207 17; 208 0; 
 209 0; 210 0; 215 16; 216 3; 217 1000; 
 218 201; 219 108; 220 25; 221 34; 222 5; 
 223 0; 227 1; 229 10; 230 30; 231 53; 
 232 12; 233 5; 234 0; 236 0; 241 0; 
 243 63; 244 14; 245 29; 246 10; 247 6; 
 248 1; 254 0; 257 2; 258 1; 259 4; 
 260 1; 261 0; 262 1; 265 1; 271 22; 
 272 3; 273 2; 274 0; 277 0; 284 0; 
 291 1; 292 15; 293 5; 294 1; 304 1; 
 305 35; 306 9; 307 6; 308 1; 311 0; 
 317 7; 318 8; 319 8; 320 0; 321 0; 
 322 8; 323 0; 331 2; 332 7; 333 23; 
 334 10; 335 15; 336 3; 348 8; 349 2; 
 352 0; 361 14; 362 3; 363 3; 368 0; 
 370 0; 381 0; 388 0; 434 0; 450 0; 
 451 1; 453 0; 466 3; 467 1; 473 0; 
 482 0; 484 0; 524 0; 

Name: M000000_A197001-101-xxx_NA_679896,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 679896,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A197001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A197001-101-xxx_
Synon: MST SEL MASS: 217|361|332|243|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9c08525e-5a1c-4518-b1ac-6a120bd6166e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1551
Num Peaks: 208
 72 81; 76 43; 77 24; 82 48; 86 10; 
 87 24; 88 14; 89 263; 90 24; 91 29; 
 92 5; 94 5; 96 5; 97 19; 100 43; 
 101 96; 102 53; 103 569; 104 48; 105 53; 
 106 5; 107 5; 109 10; 110 10; 111 29; 
 112 10; 115 29; 116 29; 117 268; 118 19; 
 119 43; 120 5; 123 10; 126 5; 128 14; 
 129 330; 130 115; 131 86; 132 24; 133 234; 
 134 19; 135 24; 136 5; 138 5; 139 5; 
 140 5; 141 10; 142 33; 143 67; 144 19; 
 145 24; 146 10; 153 10; 156 5; 157 139; 
 158 38; 159 19; 160 57; 161 48; 162 5; 
 163 43; 164 10; 168 10; 169 148; 170 91; 
 171 29; 172 10; 173 19; 174 29; 175 10; 
 176 5; 177 10; 179 5; 186 19; 187 5; 
 189 163; 190 29; 194 5; 200 5; 201 14; 
 202 5; 207 10; 208 5; 212 5; 214 5; 
 215 14; 216 19; 217 1000; 218 206; 219 139; 
 220 19; 221 10; 222 5; 224 5; 225 5; 
 228 5; 229 24; 230 14; 231 14; 232 14; 
 233 14; 234 5; 235 14; 236 10; 241 5; 
 242 24; 243 67; 244 48; 245 24; 246 10; 
 247 19; 248 14; 249 5; 255 5; 256 10; 
 257 5; 258 5; 259 10; 260 10; 261 5; 
 262 5; 270 5; 271 43; 272 10; 273 5; 
 274 5; 276 10; 277 14; 278 5; 284 5; 
 289 10; 290 5; 291 10; 302 5; 303 5; 
 304 5; 307 14; 309 5; 314 5; 317 5; 
 318 5; 319 19; 320 10; 321 5; 331 14; 
 332 43; 333 24; 334 10; 335 5; 336 5; 
 347 5; 351 5; 352 5; 359 5; 360 5; 
 361 110; 362 43; 363 19; 364 5; 365 5; 
 366 5; 367 5; 372 5; 374 5; 391 5; 
 392 5; 393 10; 394 19; 395 10; 396 5; 
 398 5; 402 5; 403 5; 404 5; 409 5; 
 416 5; 419 5; 421 5; 428 5; 433 5; 
 442 5; 445 5; 451 5; 452 5; 453 5; 
 454 5; 459 5; 460 5; 463 5; 465 5; 
 469 5; 474 5; 476 5; 479 5; 485 5; 
 490 5; 495 5; 499 5; 504 5; 508 5; 
 513 5; 515 5; 517 5; 531 5; 548 5; 
 551 5; 562 5; 564 5; 

Name: M000000_A197003-101-xxx_NA_677743,06_PRED_MDN35_FAME_similar to Glucopyranose (5TMS)
Synon: MST N: similar to Glucopyranose (5TMS)
Synon: RI: 677743,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A197003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A197003-101-xxx_
Synon: MST SEL MASS: 191|204|217|129|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/78817cec-0909-4025-acd7-3a31690ad24a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1552
Num Peaks: 164
 71 5; 72 26; 76 5; 81 14; 85 5; 
 87 9; 88 2; 89 26; 97 2; 99 9; 
 101 37; 102 6; 103 101; 104 10; 105 9; 
 109 5; 111 6; 113 12; 115 11; 116 22; 
 117 82; 118 8; 119 15; 120 2; 121 1; 
 125 1; 127 5; 129 138; 130 15; 131 61; 
 132 9; 133 119; 134 16; 135 12; 136 1; 
 137 1; 139 2; 141 4; 142 4; 143 37; 
 144 5; 145 10; 146 2; 150 7; 151 5; 
 153 3; 154 1; 155 10; 156 2; 157 15; 
 159 7; 161 4; 163 6; 164 1; 165 1; 
 167 1; 169 23; 171 4; 173 3; 175 11; 
 176 2; 177 9; 178 2; 179 1; 181 1; 
 183 4; 185 2; 187 2; 189 80; 190 22; 
 191 662; 192 115; 193 54; 194 6; 195 2; 
 197 1; 199 2; 203 26; 204 1000; 205 189; 
 206 84; 207 20; 208 4; 209 1; 215 4; 
 217 177; 218 48; 219 21; 220 4; 221 16; 
 222 4; 223 2; 224 1; 225 1; 227 2; 
 229 5; 230 5; 231 26; 232 6; 233 9; 
 234 2; 235 1; 236 1; 237 1; 238 1; 
 239 1; 240 1; 241 2; 242 2; 243 20; 
 244 5; 245 7; 246 2; 247 2; 249 1; 
 255 2; 257 4; 259 1; 265 6; 266 1; 
 271 8; 272 2; 273 2; 278 1; 279 4; 
 280 1; 290 2; 291 21; 292 7; 293 4; 
 294 1; 303 4; 304 2; 305 18; 306 8; 
 315 1; 316 1; 317 11; 318 5; 319 6; 
 320 2; 321 2; 322 1; 323 1; 331 4; 
 332 2; 333 2; 334 1; 345 14; 346 5; 
 347 4; 348 1; 361 5; 362 2; 379 1; 
 393 2; 405 1; 406 1; 407 1; 434 1; 
 435 15; 436 8; 437 4; 438 1; 

Name: M000000_A197004-101-xxx_NA_677700,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 677700,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A197004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A197004-101-xxx_
Synon: MST SEL MASS: 324|414|179|209|235
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a6b9e039-c2fa-4206-9602-10c5abdb70ff.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1553
Num Peaks: 118
 71 20; 76 29; 77 29; 78 23; 80 13; 
 81 13; 83 10; 89 150; 90 23; 91 42; 
 93 26; 96 20; 101 36; 102 26; 103 94; 
 104 49; 105 36; 107 13; 108 10; 115 20; 
 117 938; 118 91; 119 65; 120 33; 121 13; 
 127 16; 128 10; 131 156; 133 130; 135 46; 
 136 23; 150 78; 151 23; 153 10; 160 13; 
 161 26; 162 23; 163 36; 164 23; 165 20; 
 166 20; 175 16; 176 16; 177 29; 178 10; 
 179 300; 180 78; 181 36; 184 13; 187 20; 
 189 16; 192 52; 193 36; 194 13; 195 33; 
 203 33; 204 182; 205 971; 206 208; 207 124; 
 208 88; 209 723; 210 147; 211 46; 218 13; 
 219 36; 221 10; 223 124; 233 13; 234 29; 
 235 293; 236 52; 237 29; 239 10; 248 13; 
 249 16; 250 10; 261 16; 264 10; 267 29; 
 280 65; 281 29; 282 49; 283 23; 293 182; 
 294 101; 295 49; 296 10; 301 10; 308 13; 
 309 26; 310 10; 311 212; 312 55; 313 16; 
 323 13; 324 1000; 325 254; 326 101; 327 16; 
 352 10; 397 10; 399 75; 400 26; 401 20; 
 414 166; 415 65; 416 33; 424 10; 439 10; 
 444 10; 504 10; 510 13; 523 10; 531 10; 
 556 13; 562 10; 568 10; 

Name: M000000_A197005-101-xxx_NA_679358,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 679358,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A197005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A197005-101-xxx_
Synon: MST SEL MASS: 420|229|332|205|214
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5bc43e9f-e4ea-426a-b619-a7a4ffcff524.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1554
Num Peaks: 43
 76 200; 84 300; 89 900; 90 100; 95 200; 
 100 400; 103 600; 117 800; 118 100; 119 300; 
 126 300; 133 1000; 143 200; 146 100; 151 100; 
 163 100; 165 100; 167 100; 175 100; 205 700; 
 214 300; 217 200; 229 800; 230 300; 233 100; 
 243 100; 244 500; 271 100; 272 100; 274 100; 
 290 100; 301 200; 302 100; 303 200; 315 200; 
 316 100; 332 300; 333 100; 334 100; 361 100; 
 420 400; 421 200; 423 100; 

Name: M000000_A197006-101-xxx_NA_680600,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 680600,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A197006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A197006-101-xxx_
Synon: MST SEL MASS: 156|245|347|362|203
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0b378ade-bdb3-495d-b96d-a4abcc9a3fa5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1555
Num Peaks: 39
 83 30; 100 50; 112 20; 114 10; 115 20; 
 116 20; 117 10; 128 60; 129 20; 130 20; 
 131 70; 132 20; 133 40; 139 40; 140 20; 
 145 10; 156 1000; 157 100; 158 30; 172 50; 
 188 10; 200 10; 203 30; 204 10; 227 20; 
 229 60; 230 40; 231 10; 232 10; 245 209; 
 246 50; 247 20; 248 20; 257 20; 273 50; 
 274 10; 347 30; 348 10; 362 10; 

Name: M000000_A197007-101-xxx_NA_679217,06_PRED_MDN35_FAME_NA197007
Synon: MST N: NA197007
Synon: RI: 679217,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A197007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A197007-101-xxx_
Synon: MST SEL MASS: 394|433|333|307|359
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f4b16d3f-4b7f-4011-8d1b-c0e7f15c6846.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1556
Num Peaks: 40
 103 954; 104 76; 105 29; 117 181; 129 98; 
 131 71; 133 156; 143 65; 189 135; 190 27; 
 205 143; 207 43; 217 1000; 218 200; 219 88; 
 221 72; 245 43; 277 80; 278 20; 291 16; 
 305 55; 306 25; 307 210; 308 55; 309 32; 
 319 20; 321 16; 331 20; 333 98; 334 32; 
 335 16; 359 34; 393 34; 394 217; 395 89; 
 396 50; 407 30; 433 48; 434 18; 435 18; 

Name: M000870_A197008-101-xxx_NA_684785,19_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 684785,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A197008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A197008-101-xxx_
Synon: MST SEL MASS: 221|295|341|369|207
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5a3a5dca-6fd3-400f-974a-3da3ce04bbc5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1557
Num Peaks: 95
 79 11; 85 6; 87 20; 89 11; 90 6; 
 96 6; 100 3; 103 14; 105 6; 117 20; 
 118 3; 119 6; 131 52; 133 63; 145 17; 
 150 3; 156 6; 161 3; 163 11; 164 3; 
 171 6; 177 9; 190 3; 191 29; 192 3; 
 193 11; 205 29; 206 3; 207 390; 208 83; 
 209 46; 210 3; 221 1000; 222 226; 223 129; 
 224 14; 225 6; 237 11; 249 14; 251 14; 
 262 6; 264 3; 265 34; 266 9; 267 49; 
 268 9; 269 6; 279 20; 280 3; 281 235; 
 282 63; 283 34; 284 6; 295 344; 296 109; 
 297 66; 298 11; 323 3; 325 20; 327 17; 
 328 3; 339 6; 340 3; 341 37; 342 9; 
 343 6; 352 3; 355 52; 356 20; 357 9; 
 369 109; 370 37; 371 29; 372 6; 373 3; 
 377 3; 401 17; 402 9; 406 6; 410 3; 
 414 3; 415 3; 419 3; 423 3; 429 9; 
 431 3; 443 9; 444 6; 445 3; 459 3; 
 476 3; 478 3; 503 3; 511 3; 525 3; 

Name: M001032_A197009-101-xxx_NA_684906,94_PRED_MDN35_FAME_Canavanine (4TMS)
Synon: MST N: Canavanine (4TMS)
Synon: RI: 684906,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A197009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A197009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001032_NA_correct
Synon: METB N: Canavanine
Synon: METB N: L-canavanine
Synon: METB KEGG: C00308
Synon: METB InChI: InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
Synon: METB InChIKey: FSBIGDSBMBYOPN-VKHMYHEASA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c19b75d9-3f75-4817-902d-9faf7eb400ef.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C17H44N4O3Si4
MW: 464,899
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1558
Num Peaks: 200
 70 80; 71 84; 72 160; 76 65; 77 42; 
 78 40; 79 6; 81 0; 82 24; 83 27; 
 84 63; 85 79; 86 87; 87 37; 88 101; 
 89 31; 90 244; 91 26; 92 10; 93 3; 
 96 2; 97 4; 98 38; 99 230; 100 451; 
 101 94; 102 76; 103 151; 104 19; 105 24; 
 106 28; 107 2; 108 1; 109 0; 110 4; 
 111 8; 112 26; 113 41; 114 127; 115 328; 
 116 117; 117 68; 118 29; 119 22; 120 4; 
 121 0; 125 0; 126 23; 127 15; 128 403; 
 129 79; 130 472; 131 158; 132 177; 133 96; 
 134 23; 135 8; 136 0; 137 0; 138 0; 
 139 8; 140 5; 141 9; 142 14; 143 22; 
 144 191; 145 32; 146 410; 150 4; 151 1; 
 152 0; 155 18; 156 37; 157 63; 158 51; 
 159 26; 160 52; 161 42; 162 24; 163 8; 
 164 2; 166 2; 168 0; 170 5; 171 468; 
 172 278; 173 104; 174 44; 175 11; 176 3; 
 177 3; 178 1; 179 0; 181 0; 182 0; 
 183 0; 185 2; 186 39; 187 234; 188 354; 
 189 83; 190 34; 191 6; 192 0; 196 0; 
 198 0; 200 3; 201 4; 202 77; 203 75; 
 204 1000; 205 196; 206 85; 207 11; 208 1; 
 209 0; 213 0; 214 0; 215 1; 216 160; 
 217 35; 218 111; 219 49; 220 307; 221 59; 
 222 26; 223 2; 230 34; 231 14; 232 13; 
 233 2; 234 1; 235 1; 237 0; 244 2; 
 245 51; 246 37; 247 11; 248 12; 249 2; 
 250 1; 251 0; 257 0; 259 0; 260 9; 
 261 4; 262 36; 263 14; 264 4; 265 0; 
 270 0; 273 0; 274 2; 275 3; 276 37; 
 277 10; 278 5; 279 0; 280 0; 291 3; 
 292 6; 293 1; 294 1; 309 0; 320 8; 
 321 1; 322 0; 327 0; 341 0; 361 0; 
 389 0; 403 0; 407 0; 417 0; 419 0; 
 423 0; 433 0; 438 0; 443 0; 445 0; 
 449 0; 450 0; 454 0; 463 0; 464 4; 
 465 2; 466 0; 474 0; 479 0; 485 0; 
 493 0; 496 0; 498 0; 500 0; 504 0; 
 522 0; 545 0; 560 0; 578 0; 583 0; 

Name: M000000_A197011-101-xxx_NA_681421,75_PRED_MDN35_FAME_NA_234_161_105_190
Synon: MST N: NA_234_161_105_190
Synon: RI: 681421,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A197011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A197011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/300d73f7-1541-44a4-8a80-57db1b00f074.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1559
Num Peaks: 129
 70 20; 72 8; 76 22; 77 339; 78 105; 
 79 395; 80 94; 81 738; 82 210; 83 96; 
 88 7; 89 26; 90 13; 91 620; 92 136; 
 93 433; 94 102; 95 343; 96 52; 97 28; 
 98 12; 99 5; 100 1; 101 6; 102 15; 
 103 67; 104 35; 105 881; 106 145; 107 253; 
 108 142; 109 379; 110 229; 111 21; 112 6; 
 114 12; 115 141; 116 30; 117 139; 118 88; 
 119 677; 120 127; 121 164; 122 77; 123 108; 
 124 48; 125 68; 126 14; 127 15; 128 58; 
 130 28; 131 77; 133 329; 134 119; 135 134; 
 136 56; 137 203; 138 32; 139 8; 140 8; 
 141 10; 142 6; 144 12; 146 17; 150 28; 
 151 101; 152 21; 153 22; 154 5; 155 1; 
 157 3; 158 15; 159 43; 160 83; 161 1000; 
 162 216; 163 48; 164 40; 165 53; 166 11; 
 167 11; 170 0; 171 6; 173 31; 174 7; 
 175 197; 176 29; 177 49; 178 42; 179 156; 
 180 44; 181 9; 183 2; 185 2; 186 1; 
 187 6; 188 6; 190 518; 191 106; 192 33; 
 193 21; 194 8; 195 8; 196 5; 197 3; 
 198 0; 200 2; 201 8; 202 4; 203 7; 
 205 3; 206 8; 207 8; 215 1; 216 13; 
 217 2; 218 10; 219 69; 220 10; 221 9; 
 232 7; 233 1; 234 61; 236 1; 272 1; 
 290 1; 376 0; 394 1; 557 2; 

Name: M000000_A197013-101-xxx_NA_681549,31_PRED_MDN35_FAME_Myristic-acid-amide
Synon: MST N: Myristic-acid-amide
Synon: RI: 681549,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A197013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A197013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c1960e62-dad2-473b-b8ce-323a6e468bd9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1560
Num Peaks: 100
 70 304; 71 241; 72 1000; 77 27; 78 11; 
 79 100; 80 43; 81 125; 82 458; 83 501; 
 84 187; 85 133; 86 222; 87 24; 88 3; 
 89 3; 91 33; 92 8; 93 81; 94 54; 
 95 92; 96 688; 97 908; 98 184; 99 35; 
 100 65; 101 33; 102 5; 103 3; 104 3; 
 105 11; 106 5; 107 33; 108 30; 109 24; 
 110 534; 111 271; 112 60; 113 16; 114 125; 
 115 38; 116 3; 117 5; 118 3; 119 3; 
 120 3; 121 22; 122 33; 123 11; 124 312; 
 125 87; 126 33; 127 8; 128 133; 129 16; 
 131 3; 134 3; 135 14; 136 22; 137 8; 
 138 198; 139 43; 140 27; 141 5; 142 38; 
 143 8; 145 3; 150 8; 151 3; 152 176; 
 153 33; 154 24; 155 3; 156 22; 157 3; 
 162 3; 163 3; 164 5; 166 201; 167 27; 
 168 22; 169 3; 170 30; 171 5; 178 3; 
 180 95; 181 14; 182 3; 184 81; 185 11; 
 194 22; 195 3; 198 35; 199 5; 207 3; 
 208 8; 210 5; 226 5; 227 30; 228 5; 

Name: M000127_A198001-101-xxx_NA_726494,56_TRUE_MDN35_FAME_Indole-3-acetic acid (2TMS)
Synon: MST N: Indole-3-acetic acid (2TMS)
Synon: RI: 726494,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A198001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A198001-101-xxx_
Synon: MST SEL MASS: 202|319|276|304|186
Synon: METB: M000127_no_preferred
Synon: METB N: (indol-3-yl)acetic acid
Synon: METB N: 1H-indol-3-ylacetic acid
Synon: METB N: 2-(indol-3-yl)ethanoic acid
Synon: METB N: 3-Indoleacetic acid
Synon: METB N: 3-Indolylacetic acid Pestanal
Synon: METB N: 3-Indolylessigsaeure
Synon: METB N: heteroauxin
Synon: METB N: Heteroauxin
Synon: METB N: IAA
Synon: METB N: IAA|Heteroanxin
Synon: METB N: IES
Synon: METB N: indole-3-acetic acid
Synon: METB N: Indole-3-acetic acid
Synon: METB N: Indole-3-acetic acid, 1H-
Synon: METB N: Indoleacetic acid
Synon: METB CAS: 87-51-4
Synon: METB KEGG: C00954
Synon: METB MAPMAN: Indole-3-acetate
Synon: METB InChI: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
Synon: METB InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N
Synon: METB CLASS: Indole
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/177e7b88-bff7-403e-a6a3-aabc0223c1b2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H25NO2Si2
MW: 319,547
CAS#: NA
Comment: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1563
Num Peaks: 118
 70 10; 71 9; 76 35; 77 51; 78 12; 
 79 24; 80 6; 83 24; 84 13; 85 7; 
 86 6; 87 11; 89 28; 91 10; 92 4; 
 93 9; 94 2; 99 10; 100 7; 101 26; 
 102 39; 103 47; 104 13; 105 14; 106 2; 
 107 4; 113 2; 114 9; 115 25; 116 44; 
 117 31; 118 7; 119 9; 120 3; 121 6; 
 127 14; 128 24; 129 94; 130 65; 131 52; 
 132 8; 133 56; 134 11; 135 6; 140 11; 
 141 7; 142 15; 143 14; 144 18; 145 53; 
 146 13; 152 14; 153 4; 154 3; 155 11; 
 156 23; 157 18; 158 14; 159 7; 160 28; 
 161 5; 162 3; 168 5; 169 12; 170 26; 
 171 11; 172 27; 173 13; 174 14; 175 10; 
 182 5; 183 2; 184 15; 185 14; 186 61; 
 187 29; 188 13; 189 23; 198 5; 199 8; 
 200 76; 201 15; 202 1000; 203 256; 204 145; 
 205 29; 214 7; 215 7; 216 5; 217 17; 
 218 11; 228 8; 229 9; 230 12; 231 14; 
 232 10; 233 1; 244 3; 246 4; 247 6; 
 248 8; 249 4; 258 9; 259 4; 260 10; 
 261 6; 274 6; 275 9; 276 47; 277 14; 
 278 6; 304 58; 305 16; 306 7; 319 208; 
 320 71; 321 30; 322 7; 

Name: M000000_A198002-101-xxx_NA_682543,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 682543,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A198002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A198002-101-xxx_
Synon: MST SEL MASS: 200|288|314|172|112
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/061b7525-65c2-49a5-9754-0a16379c2f89.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1564
Num Peaks: 354
 71 101; 72 27; 77 32; 78 35; 80 61; 
 81 13; 82 3; 84 11; 85 83; 86 51; 
 87 32; 90 16; 91 51; 92 27; 93 91; 
 95 43; 97 29; 99 27; 100 147; 101 77; 
 103 77; 104 24; 106 8; 107 21; 108 27; 
 109 3; 112 163; 113 45; 114 88; 115 59; 
 116 32; 117 157; 118 24; 119 21; 121 5; 
 122 24; 123 3; 124 21; 126 48; 127 16; 
 128 64; 129 147; 130 83; 131 141; 132 32; 
 133 83; 134 11; 135 8; 136 16; 139 5; 
 140 35; 141 5; 142 13; 145 13; 146 35; 
 150 43; 151 13; 152 11; 153 5; 154 16; 
 155 88; 156 136; 158 21; 159 19; 160 11; 
 161 13; 164 35; 165 11; 166 21; 167 27; 
 169 5; 170 21; 171 51; 172 184; 173 64; 
 174 21; 176 11; 178 16; 179 24; 181 24; 
 183 16; 184 27; 186 29; 187 11; 188 16; 
 189 40; 191 3; 192 8; 193 5; 197 8; 
 198 16; 200 1000; 201 216; 202 72; 203 43; 
 204 13; 205 29; 208 32; 210 5; 211 5; 
 213 13; 214 40; 216 21; 218 21; 220 19; 
 226 13; 228 21; 229 11; 230 24; 232 11; 
 233 8; 236 27; 237 16; 238 16; 240 5; 
 242 8; 243 29; 245 8; 246 11; 248 19; 
 249 19; 251 5; 252 13; 254 5; 255 21; 
 256 3; 257 5; 258 27; 259 3; 260 5; 
 261 40; 262 37; 263 16; 264 16; 265 8; 
 267 37; 268 29; 269 32; 270 11; 272 13; 
 274 40; 275 27; 276 27; 279 3; 283 13; 
 286 48; 287 16; 288 816; 289 253; 290 115; 
 291 27; 292 11; 293 11; 294 3; 298 11; 
 299 8; 300 13; 302 29; 303 11; 304 5; 
 305 3; 306 13; 307 3; 308 8; 310 3; 
 311 3; 312 16; 313 3; 314 179; 315 64; 
 316 35; 317 13; 318 8; 322 5; 324 8; 
 325 8; 326 13; 327 27; 328 19; 333 21; 
 334 16; 335 5; 337 11; 338 16; 341 35; 
 342 19; 343 8; 344 32; 345 3; 347 5; 
 353 16; 354 11; 357 3; 359 5; 362 19; 
 363 21; 364 19; 365 11; 366 3; 367 16; 
 368 8; 370 27; 371 24; 372 19; 374 11; 
 375 19; 376 16; 377 3; 378 8; 379 11; 
 380 27; 381 5; 382 21; 384 5; 385 3; 
 389 24; 390 13; 391 13; 392 11; 393 21; 
 394 11; 395 3; 397 3; 398 3; 399 11; 
 401 27; 402 11; 403 8; 404 16; 406 13; 
 407 16; 409 8; 410 13; 411 8; 412 5; 
 413 5; 416 24; 418 16; 420 11; 423 13; 
 424 13; 425 16; 426 11; 427 11; 429 11; 
 431 13; 432 8; 433 11; 434 3; 435 3; 
 436 11; 437 8; 439 5; 441 19; 442 8; 
 443 16; 444 19; 447 5; 448 13; 449 24; 
 450 21; 452 3; 455 16; 456 13; 459 16; 
 460 13; 463 3; 464 27; 465 24; 466 5; 
 468 3; 469 24; 471 3; 472 24; 473 3; 
 474 5; 476 19; 477 5; 479 5; 481 5; 
 482 29; 483 5; 486 8; 487 11; 489 3; 
 491 16; 492 19; 493 3; 494 3; 495 3; 
 499 8; 500 19; 501 3; 502 21; 504 21; 
 505 27; 507 8; 510 8; 511 3; 512 5; 
 513 21; 514 21; 515 3; 517 19; 518 13; 
 520 13; 522 5; 523 16; 524 19; 525 3; 
 526 3; 527 8; 529 11; 530 11; 531 11; 
 532 5; 534 16; 535 13; 536 11; 537 16; 
 538 16; 539 29; 540 11; 541 16; 543 21; 
 544 11; 546 3; 549 16; 550 5; 553 3; 
 555 3; 556 3; 558 5; 559 3; 560 3; 
 562 8; 564 3; 565 3; 567 3; 568 5; 
 569 19; 572 3; 574 5; 575 11; 576 3; 
 577 5; 578 3; 580 8; 581 3; 582 3; 
 584 13; 586 3; 588 3; 591 3; 

Name: M000000_A198003-101-xxx_NA_682377,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 682377,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A198003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A198003-101-xxx_
Synon: MST SEL MASS: 292|239|306|233|364
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fc3722b0-f08f-44bd-981c-6d7c9e8203f1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1565
Num Peaks: 86
 72 178; 77 47; 78 93; 83 47; 88 62; 
 91 163; 101 62; 103 93; 105 101; 115 85; 
 116 186; 119 85; 120 31; 128 62; 129 39; 
 131 140; 133 140; 134 47; 135 93; 137 31; 
 143 109; 144 70; 146 39; 156 78; 157 85; 
 158 194; 159 70; 160 54; 161 62; 162 31; 
 167 39; 169 85; 171 54; 172 62; 173 39; 
 174 70; 176 85; 177 54; 179 31; 186 31; 
 190 39; 193 54; 194 62; 202 155; 204 233; 
 205 93; 209 140; 216 186; 217 147; 218 186; 
 219 85; 220 62; 230 54; 233 357; 234 78; 
 235 47; 239 822; 240 132; 243 54; 244 47; 
 245 62; 246 31; 263 39; 265 31; 273 54; 
 274 31; 276 85; 277 39; 278 31; 290 109; 
 291 62; 292 1000; 293 240; 294 101; 306 357; 
 307 132; 308 47; 364 140; 365 78; 366 78; 
 368 39; 408 31; 423 147; 424 62; 466 62; 
 467 31; 

Name: M000000_A198004-101-xxx_NA_684616,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 684616,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A198004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A198004-101-xxx_
Synon: MST SEL MASS: 299|315|387|318|357
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/727057d0-d780-4663-ae49-93b2f62532c8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1566
Num Peaks: 79
 71 327; 72 168; 85 159; 89 53; 99 142; 
 101 168; 102 142; 103 88; 112 27; 113 142; 
 115 97; 127 80; 128 283; 129 407; 130 115; 
 131 168; 133 708; 134 80; 135 142; 141 97; 
 143 80; 151 44; 156 150; 157 62; 158 27; 
 159 27; 180 35; 181 44; 191 80; 193 71; 
 195 80; 196 35; 200 27; 207 62; 211 319; 
 212 53; 213 53; 215 88; 217 212; 221 62; 
 224 35; 225 150; 227 97; 228 88; 229 177; 
 230 71; 231 80; 246 142; 247 88; 248 27; 
 294 44; 299 1000; 300 292; 301 150; 303 159; 
 304 62; 305 212; 314 27; 315 363; 316 97; 
 317 71; 318 310; 319 106; 320 35; 328 27; 
 329 35; 350 35; 356 53; 357 257; 358 80; 
 380 35; 386 35; 387 168; 388 44; 424 27; 
 455 27; 507 35; 531 27; 545 27; 

Name: M000360_A198005-101-xxx_NA_681879,88_PRED_MDN35_FAME_Calystegine B2 (4TMS)
Synon: MST N: Calystegine B2 (4TMS)
Synon: RI: 681879,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A198005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A198005-101-xxx_
Synon: MST SEL MASS: 284|244|217|373|259
Synon: METB: M000360_NA_preferred
Synon: METB N: (+)-calystegine B2
Synon: METB N: (1R,2S,3R,4S,5R)-1234-tetrahydroxynortropane
Synon: METB N: (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetraol
Synon: METB N: Calystegine B2
Synon: METB N: CALYSTEGINE B2
Synon: METB CAS: 127414-85-1
Synon: METB KEGG: C10851
Synon: METB MAPMAN: Calystegine B2
Synon: METB InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
Synon: METB InChIKey: FXFBVZOJVHCEDO-IBISWUOJSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aa79ed26-96b9-4c73-9ca1-29fc2910c7ea.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H45NO4Si4
MW: 463,907
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1567
Num Peaks: 31
 100 20; 103 32; 116 39; 117 21; 129 67; 
 131 34; 133 63; 141 17; 154 43; 155 20; 
 156 106; 157 32; 168 53; 169 29; 170 79; 
 204 12; 217 1000; 218 199; 219 87; 220 10; 
 229 62; 230 18; 244 91; 245 20; 257 19; 
 258 19; 259 87; 260 19; 270 16; 284 36; 
 373 17; 

Name: M999999_A198006-101-xxx_NA_678044,25_PRED_MDN35_FAME_Glucopyranose, D- (5TMS)
Synon: MST N: Glucopyranose, D- (5TMS)
Synon: RI: 678044,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A198006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A198006-101-xxx_
Synon: MST SEL MASS: 191|204|217|129|117
Synon: METB: M000449_DL-_correct
Synon: METB N: D-()-Glucose
Synon: METB N: D-(+)-Glucose
Synon: METB N: Dextrose
Synon: METB N: D-Glc
Synon: METB N: D-Glcp
Synon: METB N: D-glucopyranose
Synon: METB N: D-Glucose
Synon: METB N: D-hexopyranose
Synon: METB N: D-hexose
Synon: METB N: D-hexoses
Synon: METB N: Glucopyranose
Synon: METB N: glucose
Synon: METB N: Glucose
Synon: METB N: Grape sugar
Synon: METB CAS: 54-17-1
Synon: METB KEGG: C00031
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2
Synon: METB InChIKey: WQZGKKKJIJFFOK-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: METB: M000040_D-, pyr-_preferred
Synon: METB N: D-()-Glucose
Synon: METB N: D-(+)-Glucose
Synon: METB N: Dextrose
Synon: METB N: D-Glc
Synon: METB N: D-Glcp
Synon: METB N: D-glucopyranose
Synon: METB N: D-Glucose
Synon: METB N: D-hexopyranose
Synon: METB N: D-hexose
Synon: METB N: D-hexoses
Synon: METB N: Glucopyranose
Synon: METB N: glucose
Synon: METB N: Glucose
Synon: METB N: Grape sugar
Synon: METB CAS: 50-99-7
Synon: METB KEGG: C00031
Synon: METB MAPMAN: glucose
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1
Synon: METB InChIKey: WQZGKKKJIJFFOK-GASJEMHNSA-N
Synon: METB CLASS: Sugar (Hexose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/13d31296-ea78-4bca-a547-af2ae03e32ac.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H52O6Si5
MW: 541,062
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1568
Num Peaks: 79
 77 8; 81 12; 83 5; 85 9; 87 8; 
 89 23; 97 4; 99 8; 101 45; 103 107; 
 104 9; 111 7; 113 10; 115 12; 116 20; 
 117 68; 118 7; 119 10; 127 5; 129 112; 
 130 12; 131 46; 133 87; 134 11; 135 9; 
 143 28; 145 8; 155 8; 157 16; 159 5; 
 161 4; 163 6; 169 16; 175 7; 177 6; 
 189 81; 190 16; 191 534; 192 88; 193 40; 
 194 4; 204 1000; 205 184; 206 85; 207 18; 
 208 3; 215 3; 217 194; 218 49; 219 20; 
 220 3; 221 12; 229 6; 230 5; 231 24; 
 232 5; 233 5; 243 15; 244 3; 245 4; 
 265 4; 271 6; 291 14; 292 3; 303 3; 
 305 17; 306 5; 307 3; 317 8; 319 7; 
 331 2; 332 2; 345 9; 346 2; 347 3; 
 361 7; 393 2; 435 8; 436 3; 

Name: M000693_A198007-101-xxx_NA_686269,62_PRED_MDN35_FAME_Chalcone methoxyamine (1MeOX)
Synon: MST N: Chalcone methoxyamine (1MeOX)
Synon: RI: 686269,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A198007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A198007-101-xxx_
Synon: MST SEL MASS: 206|236|128|77|165
Synon: METB: M000693_Z-_preferred
Synon: METB N: (2Z)-1,3-diphenylprop-2-en-1-one
Synon: METB N: Chalcone
Synon: METB N: Chalcone methoxyamine
Synon: METB N: cis-chalcone
Synon: METB KEGG: C01484
Synon: METB InChI: InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11-
Synon: METB InChIKey: DQFBYFPFKXHELB-QXMHVHEDSA-N
Synon: METB CLASS: Chalcone
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ffd72158-2b02-4f7d-8987-92d5ff88c362.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H15NO
MW: 237,297
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1569
Num Peaks: 108
 76 216; 77 1000; 78 133; 79 6; 81 4; 
 82 22; 83 8; 85 2; 86 10; 87 22; 
 88 36; 89 104; 90 38; 91 153; 92 13; 
 93 3; 94 10; 95 12; 96 3; 98 7; 
 99 6; 100 8; 101 73; 102 373; 103 440; 
 104 156; 105 44; 106 3; 108 2; 109 1; 
 110 2; 111 3; 112 1; 113 12; 114 10; 
 115 48; 116 10; 117 3; 118 4; 119 25; 
 120 2; 121 34; 122 3; 123 1; 125 1; 
 126 7; 127 9; 128 435; 129 78; 130 15; 
 131 3; 132 2; 133 6; 134 21; 135 2; 
 137 2; 138 1; 139 13; 140 4; 144 2; 
 145 2; 150 7; 151 12; 152 19; 153 4; 
 154 1; 160 9; 161 2; 162 2; 163 13; 
 164 12; 165 84; 166 14; 167 4; 174 1; 
 175 3; 176 18; 177 14; 178 58; 179 30; 
 180 7; 181 1; 187 4; 188 7; 189 60; 
 190 33; 191 54; 192 12; 193 5; 194 2; 
 201 2; 202 5; 203 19; 204 143; 205 212; 
 206 704; 207 123; 208 11; 218 2; 219 1; 
 220 13; 221 8; 222 2; 235 2; 236 495; 
 237 204; 238 29; 239 1; 

Name: M000332_A198010-101-xxx_NA_681879,88_PRED_MDN35_FAME_Calystegine B4 (4TMS)
Synon: MST N: Calystegine B4 (4TMS)
Synon: RI: 681879,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A198010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A198010-101-xxx_
Synon: MST SEL MASS: 284|244|217|373|259
Synon: METB: M000332_NA_preferred
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetraol
Synon: METB N: Calystegine B4
Synon: METB KEGG: C10851
Synon: METB MAPMAN: Calystegine B4
Synon: METB InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5-,6+,7-/m1/s1
Synon: METB InChIKey: FXFBVZOJVHCEDO-XHQAPYKUSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a2f3b573-eda5-4a18-b1fc-5c579fab56bc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H45NO4Si4
MW: 463,907
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1570
Num Peaks: 117
 70 3; 76 5; 77 8; 78 5; 79 5; 
 80 20; 81 7; 84 3; 87 3; 89 4; 
 94 5; 95 3; 98 5; 99 6; 100 8; 
 101 7; 102 11; 103 15; 104 4; 105 5; 
 111 4; 112 5; 113 5; 114 6; 115 7; 
 116 22; 117 14; 118 7; 119 4; 122 6; 
 124 3; 125 3; 127 6; 128 9; 129 69; 
 130 13; 131 23; 133 43; 134 7; 135 4; 
 140 7; 141 10; 142 11; 143 18; 144 7; 
 150 5; 152 19; 153 3; 154 37; 155 6; 
 156 100; 157 24; 158 5; 166 6; 168 50; 
 169 26; 170 79; 171 12; 172 5; 178 3; 
 181 3; 182 5; 184 3; 185 3; 186 4; 
 187 4; 189 8; 190 5; 191 7; 192 4; 
 194 15; 195 3; 196 3; 201 3; 202 3; 
 203 3; 204 8; 205 4; 207 3; 208 4; 
 212 3; 215 3; 217 1000; 218 187; 219 85; 
 220 14; 228 4; 229 64; 230 17; 231 9; 
 232 3; 242 5; 244 100; 245 17; 246 9; 
 256 3; 257 22; 258 17; 259 90; 260 18; 
 261 8; 268 3; 270 11; 271 4; 272 3; 
 282 3; 284 46; 285 8; 286 4; 291 4; 
 329 3; 330 11; 331 4; 358 5; 373 17; 
 374 7; 448 3; 

Name: M001033_A198011-101-xxx_NA_705184,5_TRUE_MDN35_FAME_Glycyl-proline (3TMS)
Synon: MST N: Glycyl-proline (3TMS)
Synon: RI: 705184,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A198011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A198011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001033_NA_correct
Synon: METB N: Glycyl-proline
Synon: METB InChI: InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1
Synon: METB InChIKey: KZNQNBZMBZJQJO-YFKPBYRVSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/06e25378-1684-4d76-83a4-f6419352e199.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H36N2O3Si3
MW: 388,726
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1571
Num Peaks: 320
 70 31; 71 11; 72 37; 76 11; 77 13; 
 78 1; 80 5; 81 5; 82 16; 83 10; 
 84 14; 85 17; 86 372; 87 37; 88 16; 
 89 4; 90 1; 91 1; 92 2; 93 2; 
 94 3; 95 2; 96 6; 97 3; 98 10; 
 99 15; 100 175; 101 30; 102 29; 103 23; 
 104 4; 105 3; 106 1; 107 1; 108 1; 
 109 12; 110 9; 111 3; 112 4; 113 9; 
 114 22; 115 14; 116 28; 117 42; 118 8; 
 119 11; 120 3; 121 1; 122 1; 123 2; 
 124 2; 125 1; 126 4; 127 3; 128 16; 
 129 29; 130 57; 131 29; 132 13; 133 38; 
 134 7; 135 5; 136 1; 137 3; 138 2; 
 139 1; 140 3; 141 3; 142 20; 143 8; 
 144 21; 145 6; 146 8; 150 2; 151 1; 
 152 1; 153 1; 154 7; 155 6; 156 9; 
 157 3; 158 17; 159 6; 160 13; 161 3; 
 162 1; 163 0; 164 0; 165 2; 166 1; 
 167 1; 168 2; 169 1; 170 9; 171 4; 
 172 33; 173 9; 174 1000; 175 194; 176 91; 
 177 13; 178 3; 179 1; 180 1; 181 7; 
 182 4; 183 7; 184 12; 185 5; 186 8; 
 187 13; 188 20; 189 5; 190 3; 191 3; 
 192 1; 193 3; 194 2; 195 1; 196 1; 
 197 3; 198 3; 199 2; 200 16; 201 6; 
 202 6; 203 8; 204 3; 205 1; 206 1; 
 207 1; 208 0; 209 11; 210 2; 211 2; 
 212 1; 213 3; 214 3; 215 2; 216 5; 
 217 2; 218 1; 219 0; 220 0; 221 1; 
 222 1; 223 1; 224 0; 225 1; 226 1; 
 227 7; 228 7; 229 4; 230 2; 231 1; 
 232 1; 233 0; 234 0; 235 0; 236 0; 
 237 0; 238 0; 239 4; 240 1; 241 2; 
 242 1; 243 1; 244 1; 245 1; 246 2; 
 247 1; 248 1; 249 0; 250 0; 251 0; 
 252 0; 253 1; 254 1; 255 18; 256 12; 
 257 6; 258 3; 259 1; 260 0; 261 0; 
 262 0; 263 0; 264 0; 265 0; 266 0; 
 267 0; 268 0; 269 1; 270 0; 271 2; 
 272 8; 273 2; 274 4; 275 1; 276 0; 
 277 0; 278 0; 279 0; 280 0; 281 1; 
 282 0; 283 4; 284 1; 285 8; 286 3; 
 287 1; 288 1; 289 0; 290 0; 291 0; 
 292 0; 293 0; 294 0; 295 0; 296 0; 
 297 0; 298 0; 299 3; 300 1; 301 1; 
 302 1; 303 0; 304 0; 305 0; 306 0; 
 307 0; 308 0; 309 0; 310 0; 311 0; 
 312 0; 313 0; 314 0; 315 0; 316 0; 
 317 0; 318 0; 319 0; 320 0; 321 0; 
 322 0; 323 0; 324 0; 325 0; 326 0; 
 327 0; 328 0; 329 0; 330 0; 331 0; 
 332 0; 333 0; 334 0; 335 0; 336 0; 
 337 0; 338 0; 339 0; 340 0; 341 0; 
 342 0; 343 0; 344 0; 345 0; 346 0; 
 347 0; 348 0; 349 0; 350 0; 351 0; 
 352 0; 354 0; 355 1; 356 1; 357 1; 
 358 1; 359 0; 360 0; 363 0; 364 0; 
 365 0; 366 0; 367 0; 368 0; 369 0; 
 370 0; 371 2; 372 12; 373 218; 374 78; 
 375 38; 376 9; 377 2; 378 0; 379 0; 
 380 0; 381 0; 382 0; 383 0; 384 0; 
 387 0; 388 2; 389 1; 390 0; 391 0; 
 394 0; 395 0; 396 0; 413 0; 414 0; 
 417 0; 431 0; 534 0; 541 0; 576 0; 

Name: M000000_A198013-101-xxx_NA_689994,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 689994,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A198013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A198013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4f86db7f-9a44-4144-a3e9-8414b6fe53be.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1572
Num Peaks: 400
 70 9; 71 10; 72 36; 76 10; 77 21; 
 78 5; 79 50; 80 3; 81 14; 82 3; 
 83 20; 84 4; 85 7; 86 0; 87 7; 
 88 3; 89 25; 90 16; 91 54; 92 8; 
 93 21; 94 2; 95 29; 96 9; 97 5; 
 98 1; 99 5; 100 1; 101 2; 102 3; 
 103 35; 104 11; 105 41; 106 9; 107 12; 
 108 2; 109 6; 110 2; 111 3; 112 1; 
 113 2; 115 20; 116 0; 117 14; 118 18; 
 119 68; 120 13; 121 44; 122 7; 123 6; 
 124 2; 125 2; 126 1; 127 1; 128 1; 
 129 2; 130 1; 131 28; 132 5; 133 65; 
 134 15; 135 40; 136 6; 137 8; 138 1; 
 139 1; 140 2; 141 2; 142 0; 143 5; 
 144 0; 145 24; 146 4; 150 28; 151 14; 
 152 2; 153 2; 154 0; 155 5; 156 0; 
 157 2; 158 0; 159 5; 160 0; 161 8; 
 162 4; 163 26; 164 10; 165 16; 166 3; 
 167 3; 168 1; 169 1; 170 0; 171 0; 
 173 2; 175 7; 176 1; 177 24; 178 5; 
 179 13; 180 3; 181 4; 182 1; 183 1; 
 184 1; 185 0; 187 0; 189 3; 190 2; 
 191 43; 192 12; 193 32; 194 8; 195 14; 
 196 3; 197 1; 198 0; 199 0; 200 0; 
 201 1; 202 1; 203 2; 205 4; 206 3; 
 207 16; 208 8; 209 6; 210 2; 211 1; 
 212 0; 213 0; 214 0; 215 0; 216 0; 
 217 8; 218 3; 219 12; 220 5; 221 1000; 
 222 168; 223 60; 224 7; 225 1; 226 0; 
 227 0; 228 0; 229 0; 230 0; 231 0; 
 232 0; 233 7; 234 2; 235 13; 236 4; 
 237 19; 238 4; 239 2; 240 1; 241 0; 
 243 0; 244 0; 245 0; 246 0; 247 2; 
 248 1; 249 6; 250 3; 251 124; 252 31; 
 253 14; 254 2; 255 1; 256 0; 258 0; 
 261 1; 262 1; 263 2; 264 2; 265 16; 
 266 6; 267 5; 268 2; 269 0; 270 0; 
 271 1; 272 0; 273 0; 274 0; 275 1; 
 277 4; 278 2; 279 22; 280 6; 281 7; 
 282 3; 283 1; 284 1; 285 0; 286 1; 
 287 1; 289 1; 290 1; 291 3; 292 1; 
 293 17; 294 5; 295 58; 296 15; 297 7; 
 298 1; 299 0; 300 0; 301 0; 302 0; 
 303 1; 304 1; 305 1; 306 1; 307 2; 
 308 1; 309 25; 310 6; 311 6; 312 2; 
 313 1; 314 1; 315 0; 316 0; 317 0; 
 318 0; 319 0; 320 1; 321 1; 322 1; 
 323 1; 324 1; 325 2; 326 2; 327 1; 
 328 1; 329 0; 330 0; 331 0; 332 1; 
 333 0; 334 0; 335 0; 336 1; 337 1; 
 338 1; 339 9; 340 4; 341 3; 342 1; 
 343 0; 344 0; 346 0; 348 0; 349 2; 
 350 1; 351 1; 352 0; 353 0; 355 0; 
 356 1; 357 0; 358 0; 359 0; 360 0; 
 361 1; 362 0; 363 0; 365 0; 367 1; 
 369 0; 371 0; 372 0; 373 0; 374 0; 
 375 0; 376 0; 380 0; 381 2; 382 20; 
 383 336; 384 117; 385 56; 386 14; 387 4; 
 388 1; 389 1; 390 1; 394 0; 396 0; 
 397 1; 398 0; 402 0; 403 0; 404 0; 
 405 0; 406 0; 407 0; 408 0; 412 0; 
 415 0; 417 0; 418 0; 419 0; 420 0; 
 421 0; 422 0; 426 0; 427 0; 430 0; 
 434 0; 435 0; 436 0; 437 0; 440 0; 
 442 0; 449 0; 450 0; 454 0; 456 0; 
 457 0; 462 0; 463 0; 467 0; 470 0; 
 472 0; 473 0; 476 0; 483 0; 484 0; 
 485 0; 486 0; 487 0; 488 0; 490 0; 
 493 0; 495 0; 496 0; 497 0; 500 0; 
 503 0; 504 0; 505 0; 506 0; 507 0; 
 508 0; 509 0; 510 0; 511 0; 512 0; 
 515 0; 518 0; 521 0; 522 0; 523 0; 
 524 0; 525 0; 528 0; 529 0; 530 0; 
 531 0; 532 0; 534 0; 536 0; 539 0; 
 540 0; 543 0; 545 0; 547 0; 550 0; 
 554 0; 555 0; 559 0; 560 0; 565 0; 
 566 0; 569 0; 571 0; 573 0; 575 0; 
 578 0; 579 0; 580 0; 581 0; 582 0; 
 583 0; 585 0; 588 0; 589 0; 590 0; 
 591 0; 592 0; 596 0; 597 0; 599 0; 

Name: M000000_A198014-101-xxx_NA_687793,69_PRED_MDN35_FAME_Unknown#sst-cgl-087
Synon: MST N: Unknown#sst-cgl-087
Synon: RI: 687793,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A198014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A198014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0f044124-e523-4ea7-8038-dabf720a28c6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1573
Num Peaks: 109
 70 30; 71 8; 72 39; 76 23; 77 20; 
 80 20; 81 14; 83 42; 84 70; 85 33; 
 86 19; 87 16; 88 27; 89 128; 90 12; 
 91 22; 95 17; 96 193; 97 78; 98 112; 
 99 23; 100 50; 101 22; 102 56; 103 1000; 
 104 98; 105 47; 107 23; 108 9; 109 9; 
 112 11; 113 27; 114 45; 115 39; 116 33; 
 123 28; 124 23; 125 6; 127 12; 129 144; 
 130 53; 131 50; 133 61; 134 8; 135 119; 
 136 34; 140 16; 142 20; 143 101; 144 153; 
 145 81; 146 33; 156 140; 157 435; 158 84; 
 159 179; 160 30; 161 14; 163 20; 164 5; 
 166 11; 167 119; 168 22; 170 27; 171 17; 
 172 44; 184 17; 185 11; 186 51; 188 14; 
 191 16; 195 17; 197 75; 198 47; 199 9; 
 201 245; 202 42; 203 23; 211 55; 212 11; 
 213 48; 214 31; 215 8; 225 80; 226 47; 
 227 44; 228 9; 244 6; 249 16; 253 109; 
 254 17; 255 66; 257 290; 258 55; 259 19; 
 261 58; 262 16; 263 6; 284 23; 291 324; 
 292 70; 293 33; 314 8; 330 16; 343 64; 
 344 17; 345 6; 359 53; 360 16; 

Name: M000650_A199001-101-xxx_NA_692254,06_TRUE_MDN35_FAME_Caffeic acid, cis- (3TMS)
Synon: MST N: Caffeic acid, cis- (3TMS)
Synon: RI: 692254,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A199001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A199001-101-xxx_
Synon: MST SEL MASS: 219|396|381|191|249
Synon: METB: M000650_Z-_preferred
Synon: METB N: (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Synon: METB N: 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-
Synon: METB N: 3,4-Dihydroxycinnamic acid
Synon: METB N: Caffeate
Synon: METB N: Caffeic acid
Synon: METB N: Caffeic acid, cis-
Synon: METB N: cis-caffeic acid
Synon: METB CAS: 4361-87-9
Synon: METB KEGG: C01197
Synon: METB InChI: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-
Synon: METB InChIKey: QAIPRVGONGVQAS-RQOWECAXSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e41b163a-5274-4b66-a8f6-7332a0b048a3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H32O4Si3
MW: 396,701
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1576
Num Peaks: 134
 70 18; 71 64; 72 37; 76 30; 77 40; 
 78 19; 79 47; 83 36; 85 30; 87 9; 
 88 18; 89 46; 90 6; 91 14; 93 36; 
 95 19; 99 13; 101 15; 102 18; 103 46; 
 104 4; 105 17; 107 11; 109 9; 113 18; 
 115 55; 116 26; 117 75; 118 7; 119 23; 
 121 4; 127 8; 128 14; 129 28; 130 8; 
 131 54; 132 11; 133 55; 134 13; 135 38; 
 136 6; 137 15; 139 3; 141 9; 142 6; 
 143 8; 144 7; 145 19; 146 4; 150 5; 
 151 7; 157 5; 159 11; 160 22; 161 23; 
 162 7; 163 33; 164 8; 165 6; 171 3; 
 173 7; 174 130; 175 55; 176 15; 177 12; 
 178 6; 179 38; 180 4; 186 4; 187 5; 
 188 4; 189 16; 190 16; 191 186; 192 45; 
 193 19; 194 7; 195 7; 201 7; 203 22; 
 204 11; 205 20; 206 4; 207 42; 208 10; 
 209 7; 216 10; 217 46; 218 14; 219 1000; 
 220 172; 221 60; 223 11; 224 3; 231 3; 
 233 26; 234 7; 235 4; 237 2; 247 5; 
 249 77; 250 19; 251 8; 252 4; 263 4; 
 265 6; 267 18; 268 4; 269 4; 277 6; 
 278 5; 279 4; 280 8; 291 9; 292 8; 
 293 38; 294 9; 305 3; 307 53; 308 16; 
 309 6; 323 3; 337 3; 380 6; 381 78; 
 382 34; 383 16; 384 4; 395 20; 396 295; 
 397 104; 398 53; 399 12; 400 3; 

Name: M000596_A199002-101-xxx_NA_626905,06_TRUE_MDN35_FAME_Galactonic acid (6TMS)
Synon: MST N: Galactonic acid (6TMS)
Synon: RI: 626905,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A199002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A199002-101-xxx_
Synon: MST SEL MASS: 333|292|319|305|157
Synon: METB: M000596_DL-_correct
Synon: METB N: D-galactonic acid
Synon: METB N: D-Galactonic acid
Synon: METB N: Galactonic acid
Synon: METB N: L-galactonic acid
Synon: METB N: L-Galactonic acid
Synon: METB KEGG: C00191
Synon: METB MAPMAN: galactonate
Synon: METB InChI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)
Synon: METB InChIKey: RGHNJXZEOKUKBD-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hexonic)
Synon: METB: M000596_D-_preferred
Synon: METB N: D-galactonic acid
Synon: METB N: D-Galactonic acid
Synon: METB N: Galactonic acid
Synon: METB N: L-galactonic acid
Synon: METB N: L-Galactonic acid
Synon: METB CAS: 576-36-3
Synon: METB KEGG: C00191
Synon: METB MAPMAN: galactonate
Synon: METB InChI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1
Synon: METB InChIKey: RGHNJXZEOKUKBD-MGCNEYSASA-N
Synon: METB CLASS: Acid (Hexonic)
Synon: METB: M000596_L-_rare
Synon: METB N: D-galactonic acid
Synon: METB N: D-Galactonic acid
Synon: METB N: Galactonic acid
Synon: METB N: L-galactonic acid
Synon: METB N: L-Galactonic acid
Synon: METB KEGG: C00191
Synon: METB MAPMAN: galactonate
Synon: METB InChI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m0/s1
Synon: METB InChIKey: RGHNJXZEOKUKBD-RSJOWCBRSA-N
Synon: METB CLASS: Acid (Hexonic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fd9fb30f-5f8d-486c-815c-90749331bb20.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H60O7Si6
MW: 629,242
CAS#: NA
Comment: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1577
Num Peaks: 162
 70 27; 72 152; 76 39; 77 45; 81 23; 
 83 75; 85 26; 86 9; 87 38; 88 24; 
 89 109; 90 12; 97 29; 99 31; 100 8; 
 101 95; 102 139; 103 1000; 104 100; 105 51; 
 107 12; 111 16; 113 26; 115 39; 116 32; 
 117 518; 118 52; 119 52; 120 6; 127 17; 
 129 453; 130 125; 131 203; 132 35; 133 384; 
 134 54; 135 38; 141 14; 142 11; 143 234; 
 144 34; 145 40; 146 8; 150 25; 151 14; 
 153 18; 155 8; 156 6; 157 261; 158 33; 
 159 30; 160 5; 161 20; 163 35; 164 6; 
 169 55; 170 8; 171 32; 172 6; 173 19; 
 175 40; 176 8; 177 19; 187 7; 189 317; 
 190 81; 191 163; 192 29; 193 17; 197 23; 
 201 22; 202 7; 203 25; 204 270; 205 625; 
 206 132; 207 97; 208 18; 209 8; 215 14; 
 216 7; 217 873; 218 198; 219 134; 220 54; 
 221 112; 222 29; 223 17; 227 10; 229 88; 
 230 24; 231 43; 232 11; 233 8; 241 12; 
 243 28; 244 9; 245 48; 246 12; 247 23; 
 249 11; 257 9; 259 11; 263 5; 265 10; 
 269 13; 271 18; 277 89; 278 34; 279 19; 
 291 63; 292 675; 293 212; 294 108; 295 23; 
 304 9; 305 266; 306 94; 307 89; 308 25; 
 309 10; 315 11; 317 9; 318 15; 319 383; 
 320 123; 321 71; 322 18; 323 6; 330 4; 
 331 60; 332 26; 333 223; 334 81; 335 40; 
 336 10; 343 8; 345 33; 346 12; 347 7; 
 358 5; 359 81; 360 30; 361 48; 362 18; 
 379 12; 389 6; 393 7; 394 8; 405 12; 
 406 16; 407 13; 408 7; 423 16; 424 8; 
 432 7; 433 72; 434 38; 435 51; 436 22; 
 437 10; 523 10; 

Name: M000000_A199003-101-xxx_NA_686674,44_PRED_MDN35_FAME_NA199003 (classified unknown)
Synon: MST N: NA199003 (classified unknown)
Synon: RI: 686674,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A199003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A199003-101-xxx_
Synon: MST SEL MASS: 333|292|319|305|157
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/982e00fc-6047-4f92-b283-417c9850ca46.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H60O7Si6
MW: 629,242
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1578
Num Peaks: 37
 103 798; 117 584; 129 423; 131 195; 133 457; 
 143 228; 157 200; 189 316; 190 86; 191 157; 
 204 311; 205 798; 206 183; 217 556; 218 114; 
 229 91; 277 86; 292 928; 293 264; 294 129; 
 305 319; 306 86; 307 86; 319 558; 320 178; 
 321 86; 331 38; 333 1000; 334 318; 335 140; 
 345 66; 359 114; 423 91; 433 59; 434 43; 
 435 76; 436 33; 

Name: M000000_A199004-101-xxx_NA_685649,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 685649,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A199004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A199004-101-xxx_
Synon: MST SEL MASS: 361|217|243|169|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/34c295b5-34aa-42a3-9819-66160494a866.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1579
Num Peaks: 75
 70 36; 71 45; 72 136; 76 73; 77 91; 
 81 91; 85 82; 87 100; 89 291; 90 36; 
 91 264; 97 82; 99 64; 101 282; 103 800; 
 104 73; 105 109; 111 45; 113 82; 115 91; 
 116 82; 117 936; 118 91; 119 155; 125 45; 
 129 891; 130 91; 131 255; 132 100; 133 573; 
 134 73; 135 109; 143 127; 145 136; 150 45; 
 155 73; 157 545; 158 73; 159 82; 161 100; 
 163 155; 169 355; 170 73; 171 36; 173 109; 
 175 36; 185 36; 187 36; 189 364; 190 64; 
 191 282; 192 45; 199 36; 201 36; 203 136; 
 204 400; 205 136; 206 36; 215 55; 217 1000; 
 218 373; 219 127; 220 100; 229 45; 231 191; 
 232 45; 233 36; 243 164; 244 36; 247 91; 
 249 91; 271 109; 361 391; 362 155; 363 64; 

Name: M000257_A199005-101-xxx_NA_684567,44_PRED_MDN35_FAME_Homoserine, O-succinyl- (2TMS)
Synon: MST N: Homoserine, O-succinyl- (2TMS)
Synon: RI: 684567,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A199005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A199005-101-xxx_
Synon: MST SEL MASS: 173|202|246|158|130
Synon: METB: M000257_D-_rare
Synon: METB N: Homoserine, O-succinyl-
Synon: METB N: O-Succinyl-L-homoserine
Synon: METB N: O-Succinyl-L-Homoserine
Synon: METB KEGG: C01118
Synon: METB MAPMAN: O-Succinylhomoserine
Synon: METB InChI: InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m1/s1
Synon: METB InChIKey: GNISQJGXJIDKDJ-RXMQYKEDSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000257_DL-_correct
Synon: METB N: Homoserine, O-succinyl-
Synon: METB N: O-Succinyl-L-homoserine
Synon: METB N: O-Succinyl-L-Homoserine
Synon: METB CAS: 1492-23-5
Synon: METB KEGG: C01118
Synon: METB MAPMAN: O-Succinylhomoserine
Synon: METB InChI: InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)
Synon: METB InChIKey: GNISQJGXJIDKDJ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/97da8814-4b04-41f6-abef-8b78c865cad0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C14H29NO6Si2
MW: 363,555
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1580
Num Peaks: 147
 70 69; 71 52; 72 249; 76 303; 77 226; 
 78 20; 79 27; 80 16; 81 3; 82 24; 
 83 165; 84 162; 85 71; 86 159; 87 113; 
 88 41; 89 50; 90 8; 91 50; 92 6; 
 93 14; 94 9; 95 5; 96 7; 97 9; 
 98 40; 99 39; 100 110; 101 134; 102 81; 
 103 357; 104 44; 105 48; 106 4; 107 2; 
 108 3; 110 78; 111 15; 112 39; 113 29; 
 114 100; 115 67; 116 69; 117 93; 118 21; 
 119 13; 121 2; 125 2; 126 15; 128 180; 
 129 286; 130 891; 131 218; 132 67; 133 86; 
 134 14; 135 11; 136 3; 137 3; 138 76; 
 139 14; 140 15; 141 4; 142 11; 143 24; 
 144 40; 145 19; 146 579; 150 9; 151 7; 
 154 15; 155 4; 156 109; 157 86; 158 537; 
 159 80; 160 35; 161 8; 162 4; 163 4; 
 165 3; 166 2; 170 3; 171 2; 173 1000; 
 174 414; 175 207; 176 35; 177 21; 178 2; 
 183 2; 184 13; 185 2; 186 6; 188 2; 
 189 6; 190 21; 191 13; 192 11; 193 2; 
 198 5; 199 2; 200 13; 202 692; 203 144; 
 204 79; 205 9; 206 2; 207 6; 208 2; 
 212 3; 216 2; 217 13; 218 11; 219 15; 
 220 86; 221 16; 222 6; 228 36; 229 5; 
 230 53; 231 10; 232 9; 233 2; 240 3; 
 244 2; 246 276; 247 83; 248 105; 249 22; 
 250 6; 256 113; 257 19; 258 56; 259 9; 
 263 3; 274 2; 290 4; 301 4; 320 6; 
 321 2; 330 34; 331 6; 332 2; 348 91; 
 349 22; 350 9; 

Name: M000184_A199006-101-xxx_NA_693873,75_PRED_MDN35_FAME_Indole-3-acetaldehyde enol (2TMS) MP
Synon: MST N: Indole-3-acetaldehyde enol (2TMS) MP
Synon: RI: 693873,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A199006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A199006-101-xxx_
Synon: MST SEL MASS: 303|200|288|256|231
Synon: METB: M000184_no_preferred
Synon: METB N: 1H-indol-3-ylacetaldehyde
Synon: METB N: 1H-Indole-3-acetaldehyde
Synon: METB N: 2-(Indol-3-yl)acetaldehyde
Synon: METB N: indol-3-ylacetaldehyde
Synon: METB N: Indole-3-acetaldehyde
Synon: METB N: Indole-3-acetaldehyde acetal
Synon: METB N: Indole-3-acetaldehyde enol
Synon: METB N: Indole-3-acetaldehyde, 1H-
Synon: METB N: Indoleacetaldehyde
Synon: METB CAS: 2591-98-2
Synon: METB KEGG: C00637
Synon: METB MAPMAN: Indole-3-acetaldehyde
Synon: METB InChI: InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
Synon: METB InChIKey: WHOOUMGHGSPMGR-UHFFFAOYSA-N
Synon: METB CLASS: Indole
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/03cb01da-64b6-42ba-ba3f-0bc1523388b1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H25NOSi2
MW: 303,547
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1581
Num Peaks: 81
 70 24; 71 20; 76 28; 77 46; 83 12; 
 85 14; 88 21; 89 24; 101 31; 102 28; 
 103 28; 105 19; 113 22; 114 24; 115 58; 
 117 21; 119 14; 127 22; 128 44; 129 57; 
 130 47; 131 27; 133 11; 140 22; 141 18; 
 142 14; 143 21; 144 22; 145 22; 146 13; 
 154 31; 155 14; 156 43; 157 24; 158 10; 
 159 9; 160 10; 169 12; 170 33; 172 43; 
 173 12; 174 24; 182 13; 184 29; 185 44; 
 186 88; 187 23; 188 9; 189 16; 198 17; 
 200 139; 201 144; 202 77; 203 19; 212 7; 
 213 9; 214 24; 215 41; 216 27; 217 8; 
 228 25; 229 49; 230 61; 231 98; 232 28; 
 233 7; 246 13; 256 29; 257 9; 258 27; 
 259 9; 272 15; 273 9; 274 14; 288 25; 
 289 8; 302 35; 303 1000; 304 277; 305 103; 
 306 19; 

Name: M000701_A199007-101-xxx_NA_750812,31_TRUE_MDN35_FAME_Cinnamaldehyde, 3,5-dimethoxy-4-hydroxy-, cis- (1MEOX) (1TMS) MP
Synon: MST N: Cinnamaldehyde, 3,5-dimethoxy-4-hydroxy-, cis- (1MEOX) (1TMS) MP
Synon: RI: 750812,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A199007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A199007-101-xxx_
Synon: MST SEL MASS: 174|248|309|146|278
Synon: METB: M000701_Z-_preferred
Synon: METB N: 2-Propen-1-al, 3-(4-hydroxy-3,5-dimethoxyphenyl)-
Synon: METB N: Sinapinaldehyde
Synon: METB N: Sinapinaldehyde, cis-
Synon: METB KEGG: C05610
Synon: METB InChI: InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3-
Synon: METB InChIKey: CDICDSOGTRCHMG-ARJAWSKDSA-N
Synon: METB CLASS: Aldehyde (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/74384863-ad68-4398-ac14-233468ad66ee.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C15H23NO4Si
MW: 309,433
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1582
Num Peaks: 154
 70 6; 71 6; 76 27; 77 34; 78 12; 
 79 15; 80 5; 81 7; 82 3; 83 14; 
 84 4; 85 7; 87 8; 88 11; 89 81; 
 90 22; 91 71; 92 17; 93 12; 94 5; 
 95 16; 96 12; 97 3; 99 13; 100 4; 
 101 16; 102 23; 103 43; 104 22; 105 18; 
 106 11; 107 10; 108 7; 109 27; 110 12; 
 111 3; 113 3; 114 3; 115 25; 116 52; 
 117 94; 118 129; 119 42; 120 12; 121 10; 
 122 4; 123 9; 124 24; 125 3; 127 3; 
 128 30; 129 11; 130 37; 131 24; 132 28; 
 133 18; 134 18; 135 26; 136 7; 137 13; 
 139 11; 140 12; 141 4; 142 10; 143 6; 
 144 49; 145 8; 146 618; 150 9; 151 9; 
 152 3; 153 3; 156 5; 157 7; 158 12; 
 159 17; 160 15; 161 20; 162 28; 163 20; 
 164 4; 165 9; 166 5; 167 4; 171 4; 
 172 16; 174 1000; 175 121; 176 32; 177 28; 
 178 12; 179 12; 180 5; 186 13; 187 19; 
 188 22; 189 16; 190 29; 191 22; 192 10; 
 193 7; 194 3; 195 4; 200 6; 201 5; 
 202 35; 203 26; 204 50; 205 66; 206 31; 
 207 6; 208 3; 209 5; 216 17; 217 65; 
 218 62; 219 26; 220 67; 221 18; 222 7; 
 223 4; 228 10; 230 11; 231 16; 232 100; 
 233 146; 234 38; 235 25; 236 21; 237 6; 
 244 6; 245 4; 246 37; 247 167; 248 474; 
 249 86; 250 40; 251 11; 252 3; 260 3; 
 262 40; 263 9; 264 4; 276 15; 277 26; 
 278 129; 279 27; 280 8; 294 59; 295 11; 
 296 3; 309 205; 310 41; 311 12; 

Name: M000000_A199008-101-xxx_NA_687505,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 687505,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A199008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A199008-101-xxx_
Synon: MST SEL MASS: 332|190|143|292|319
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/47d07b0b-1464-4127-9103-0c5c887b7721.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1583
Num Peaks: 42
 89 72; 100 144; 101 72; 103 216; 117 288; 
 118 72; 129 72; 131 108; 133 288; 143 676; 
 144 72; 157 72; 189 252; 190 928; 191 324; 
 192 72; 205 424; 206 144; 207 36; 217 216; 
 218 72; 219 36; 244 36; 246 72; 247 36; 
 258 72; 274 36; 292 180; 293 36; 294 36; 
 305 72; 319 144; 320 36; 332 1000; 333 324; 
 334 180; 335 36; 345 36; 346 36; 347 72; 
 359 36; 374 36; 

Name: M000000_A199009-101-xxx_NA_691518,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 691518,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A199009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A199009-101-xxx_
Synon: MST SEL MASS: 260|318|305|247|159
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c48e2479-ae80-43fd-8aeb-fc691d866f5b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H54O6Si5
MW: 555,088
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1584
Num Peaks: 97
 70 20; 71 163; 72 85; 76 26; 77 13; 
 81 72; 85 46; 87 20; 89 556; 90 26; 
 91 13; 99 33; 100 13; 101 52; 102 7; 
 103 444; 104 26; 105 13; 109 26; 111 39; 
 113 13; 115 13; 116 92; 117 46; 119 13; 
 125 7; 127 13; 129 458; 130 39; 131 203; 
 132 13; 133 941; 134 92; 135 59; 142 7; 
 143 78; 145 26; 146 52; 152 7; 157 39; 
 159 523; 160 46; 161 39; 163 105; 164 7; 
 166 7; 173 7; 177 52; 189 26; 190 7; 
 191 425; 192 65; 193 26; 203 20; 204 163; 
 205 65; 206 7; 207 150; 208 13; 217 1000; 
 218 176; 219 78; 220 7; 221 52; 230 33; 
 231 20; 233 39; 234 7; 241 7; 243 20; 
 244 7; 245 13; 246 7; 247 144; 248 20; 
 260 157; 261 52; 262 13; 265 52; 266 7; 
 291 13; 293 7; 304 7; 305 261; 306 78; 
 307 26; 318 176; 319 78; 320 26; 321 7; 
 335 7; 367 7; 374 13; 375 13; 376 7; 
 433 13; 434 7; 

Name: M000751_A199010-101-xxx_NA_654293,81_TRUE_MDN35_FAME_Pimelic acid, 2,6-diamino- (4TMS)
Synon: MST N: Pimelic acid, 2,6-diamino- (4TMS)
Synon: RI: 654293,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A199010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A199010-101-xxx_
Synon: MST SEL MASS: 200|272|478|128|463
Synon: METB: M000751_L-_preferred
Synon: METB N: (+)-2,6-Diaminoheptandisaeure
Synon: METB N: (+/-)-2,6-Diaminopimelic acid
Synon: METB N: 2,6-diaminoheptanedioic acid
Synon: METB N: 2,6-diaminopimelic acid
Synon: METB N: D,L-alpha,epsilon-Diaminopimelic acid
Synon: METB N: Diaminopimelic acid
Synon: METB N: DL-alpha,epsilon-Diaminopimelic acid
Synon: METB N: Heptanedioic acid, 2,6-diamino-
Synon: METB N: Pimelic acid, 2,6-diamino-
Synon: METB KEGG: C00666
Synon: METB InChI: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m1/s1
Synon: METB InChIKey: GMKMEZVLHJARHF-RFZPGFLSSA-N
Synon: METB CLASS: Acid (Dicarboxylic, Amino)
Synon: METB: M000751_DL-_correct
Synon: METB N: (+)-2,6-Diaminoheptandisaeure
Synon: METB N: (+/-)-2,6-Diaminopimelic acid
Synon: METB N: 2,6-diaminoheptanedioic acid
Synon: METB N: 2,6-diaminopimelic acid
Synon: METB N: D,L-alpha,epsilon-Diaminopimelic acid
Synon: METB N: Diaminopimelic acid
Synon: METB N: DL-alpha,epsilon-Diaminopimelic acid
Synon: METB N: Heptanedioic acid, 2,6-diamino-
Synon: METB N: Pimelic acid, 2,6-diamino-
Synon: METB CAS: 2577-62-0
Synon: METB KEGG: C00666
Synon: METB InChI: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
Synon: METB InChIKey: GMKMEZVLHJARHF-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Dicarboxylic, Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6268f56e-ad9c-451b-b39a-c4b5e5404337.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H46N2O4Si4
MW: 478,922
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1585
Num Peaks: 194
 70 19; 71 9; 76 17; 77 16; 80 11; 
 82 337; 83 26; 84 13; 85 12; 86 19; 
 87 9; 88 6; 89 4; 90 5; 92 6; 
 93 5; 94 3; 96 4; 97 5; 98 18; 
 99 8; 100 172; 101 31; 102 47; 103 35; 
 104 5; 105 4; 108 3; 109 20; 110 23; 
 111 4; 112 20; 113 7; 114 52; 115 49; 
 116 42; 117 38; 118 11; 119 8; 120 4; 
 122 25; 123 4; 124 2; 126 80; 127 19; 
 128 583; 129 90; 130 54; 131 43; 132 38; 
 133 65; 134 12; 135 6; 138 4; 139 2; 
 140 14; 141 8; 142 38; 143 8; 144 40; 
 145 8; 146 19; 150 6; 151 2; 152 4; 
 154 93; 155 119; 156 68; 157 18; 158 9; 
 159 6; 160 6; 161 3; 162 7; 163 6; 
 164 3; 165 6; 166 13; 167 4; 168 8; 
 169 4; 170 15; 171 23; 172 46; 173 12; 
 174 15; 175 3; 176 3; 177 2; 181 123; 
 182 123; 183 29; 184 47; 185 7; 186 10; 
 187 3; 188 22; 189 6; 190 38; 191 37; 
 192 9; 193 5; 194 2; 198 3; 200 1000; 
 201 161; 202 77; 203 16; 204 5; 205 2; 
 206 1; 207 1; 209 2; 210 1; 213 1; 
 214 6; 215 3; 216 10; 217 5; 218 80; 
 219 39; 220 14; 221 9; 222 2; 226 1; 
 227 2; 228 11; 229 6; 230 18; 231 5; 
 232 10; 233 2; 236 1; 238 1; 239 1; 
 240 1; 242 8; 243 9; 244 15; 245 7; 
 246 6; 247 2; 253 2; 254 2; 255 23; 
 256 15; 257 5; 258 5; 259 1; 260 5; 
 261 1; 264 1; 270 1; 271 83; 272 826; 
 273 209; 274 89; 275 16; 276 3; 283 11; 
 284 9; 285 3; 287 1; 291 1; 299 3; 
 300 1; 301 1; 304 1; 316 1; 317 1; 
 318 1; 344 1; 345 4; 346 13; 347 5; 
 348 2; 355 1; 356 3; 357 1; 359 2; 
 360 1; 361 4; 362 2; 373 24; 374 16; 
 375 7; 376 2; 388 1; 389 1; 463 2; 
 478 39; 479 18; 480 9; 481 3; 

Name: M000759_A199011-101-xxx_NA_688373,06_PRED_MDN35_FAME_Hexadecanoic acid, 15-methyl-, methyl ester
Synon: MST N: Hexadecanoic acid, 15-methyl-, methyl ester
Synon: RI: 688373,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A199011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A199011-101-xxx_
Synon: MST SEL MASS: 284|241|74|87|143
Synon: METB: M000759_NA_preferred
Synon: METB N: 15MethylC16acidMeO
Synon: METB N: Hexadecanoic acid, 15-methyl-, methyl ester
Synon: METB CAS: 6929-04-0
Synon: METB InChI: InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18(19)20-3/h17H,4-16H2,1-3H3
Synon: METB InChIKey: BNHKXOIJKIMOJH-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester, Methyl)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1ae57ef9-56c3-4ad1-bfba-565f6a0a371c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H36O2
MW: 284,478
CAS#: 6929-04-0
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1586
Num Peaks: 102
 70 37; 71 92; 72 8; 76 15; 77 3; 
 78 1; 79 14; 80 4; 81 46; 82 17; 
 83 150; 84 54; 85 50; 87 1000; 88 81; 
 89 8; 93 13; 94 4; 95 45; 96 15; 
 97 145; 98 50; 99 14; 101 99; 102 10; 
 107 14; 108 2; 109 29; 110 7; 111 56; 
 112 13; 113 8; 115 34; 116 17; 117 2; 
 121 20; 122 3; 123 19; 124 5; 125 30; 
 126 4; 127 3; 129 140; 130 34; 131 3; 
 135 18; 136 3; 137 10; 138 3; 139 21; 
 140 3; 141 1; 143 376; 144 38; 145 3; 
 151 6; 152 4; 153 12; 157 46; 158 7; 
 165 2; 167 6; 171 37; 172 10; 177 4; 
 179 2; 181 4; 182 4; 185 160; 186 25; 
 187 3; 191 7; 195 4; 196 1; 199 163; 
 200 25; 201 2; 208 4; 209 6; 210 1; 
 213 34; 214 6; 219 7; 227 45; 228 12; 
 229 9; 233 1; 235 10; 236 2; 237 6; 
 238 1; 241 330; 242 52; 243 7; 251 4; 
 253 25; 255 37; 256 6; 269 6; 284 122; 
 285 25; 286 1; 

Name: M000729_A199012-101-xxx_NA_703907,75_TRUE_MDN35_FAME_Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (3TMS) MP
Synon: MST N: Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (3TMS) MP
Synon: RI: 703907,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A199012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A199012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000729_no_correct
Synon: METB N: (4-hydroxyphenyl)pyruvic acid
Synon: METB N: (p-hydroxyphenyl)pyruvic acid
Synon: METB N: 3-(4-hydroxyphenyl)-2-oxopropanoic acid
Synon: METB N: 3-(4-hydroxyphenyl)pyruvic acid
Synon: METB N: 3-(4-HYDROXY-PHENYL)PYRUVIC ACID
Synon: METB N: 3-(p-hydroxyphenyl)-2-oxopropanoic acid
Synon: METB N: 4- Hydroxyphenylpyruvic acid
Synon: METB N: 4-hydroxy alpha-oxobenzenepropanoic acid
Synon: METB N: 4-hydroxyphenylpyruvic acid
Synon: METB N: 4-Hydroxyphenylpyruvic acid
Synon: METB N: p-Hydroxyphenylpyruvic acid
Synon: METB N: Propanoic acid, 3-(4-hydroxyphenyl)-, 2-oxo-
Synon: METB N: Pyruvate, 4-hydroxyphenyl-
Synon: METB N: Pyruvic acid, 4-hydroxyphenyl-
Synon: METB CAS: 156-39-8
Synon: METB KEGG: C01179
Synon: METB InChI: InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
Synon: METB InChIKey: KKADPXVIOXHVKN-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4bd288a1-265b-410a-ad43-520ed390446b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H35NO4Si3
MW: 425,743
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1587
Num Peaks: 337
 70 67; 71 24; 72 71; 76 50; 77 112; 
 78 21; 79 37; 80 3; 81 11; 82 9; 
 83 18; 84 528; 85 64; 86 30; 87 15; 
 88 11; 89 337; 90 36; 91 106; 92 14; 
 93 20; 94 5; 95 65; 96 10; 97 11; 
 98 13; 99 10; 100 13; 101 9; 102 15; 
 103 48; 104 19; 105 40; 106 6; 107 10; 
 108 3; 109 10; 110 3; 111 4; 112 1; 
 113 4; 114 12; 115 32; 116 14; 117 33; 
 118 11; 119 28; 120 9; 121 24; 122 4; 
 123 15; 124 2; 125 2; 126 1; 127 4; 
 128 32; 129 10; 130 25; 131 53; 132 14; 
 133 100; 134 18; 135 73; 136 11; 137 14; 
 138 2; 139 2; 140 1; 141 1; 142 3; 
 143 4; 144 5; 145 13; 146 9; 150 17; 
 151 109; 152 17; 153 7; 154 1; 155 1; 
 156 3; 157 2; 158 10; 159 7; 160 8; 
 161 33; 162 13; 163 60; 164 12; 165 13; 
 166 5; 167 3; 168 1; 169 1; 170 2; 
 171 1; 172 13; 173 6; 174 16; 175 9; 
 176 11; 177 36; 178 14; 179 116; 180 20; 
 181 10; 182 2; 183 2; 184 1; 185 1; 
 186 2; 187 3; 188 15; 189 12; 190 13; 
 191 24; 192 37; 193 330; 194 74; 195 26; 
 196 5; 197 2; 198 1; 199 1; 200 2; 
 201 2; 202 6; 203 5; 204 61; 205 17; 
 206 10; 207 17; 208 5; 209 201; 210 37; 
 211 11; 212 2; 213 1; 214 0; 215 1; 
 216 1; 217 2; 218 4; 219 4; 220 8; 
 221 12; 222 5; 223 14; 224 4; 225 4; 
 226 2; 227 0; 228 1; 230 1; 231 1; 
 232 3; 233 3; 234 5; 235 9; 236 14; 
 237 26; 238 8; 239 7; 240 2; 241 1; 
 242 1; 244 1; 246 2; 247 2; 248 8; 
 249 5; 250 22; 251 42; 252 16; 253 8; 
 254 2; 255 1; 256 1; 257 0; 260 1; 
 261 1; 262 9; 263 5; 264 9; 265 35; 
 266 19; 267 1000; 268 248; 269 100; 270 17; 
 271 4; 272 1; 273 1; 274 1; 275 1; 
 276 3; 277 5; 278 66; 279 18; 280 7; 
 281 3; 282 1; 283 8; 284 3; 285 2; 
 286 1; 287 1; 288 1; 289 0; 290 2; 
 291 1; 292 27; 293 14; 294 7; 295 2; 
 296 1; 297 1; 299 1; 300 1; 301 1; 
 302 1; 303 1; 304 1; 305 1; 306 1; 
 307 1; 308 1; 313 1; 315 1; 316 1; 
 317 1; 318 1; 319 2; 320 60; 321 18; 
 322 18; 323 5; 324 2; 331 1; 332 1; 
 333 1; 334 0; 335 0; 336 1; 337 0; 
 338 1; 339 1; 341 1; 342 1; 343 1; 
 345 1; 346 1; 347 0; 348 1; 350 1; 
 351 7; 352 3; 353 2; 354 0; 356 0; 
 358 1; 361 0; 362 0; 363 1; 364 1; 
 365 5; 366 67; 367 39; 368 23; 369 8; 
 370 2; 371 1; 373 0; 379 0; 380 0; 
 381 0; 382 1; 383 0; 384 1; 385 0; 
 386 1; 387 1; 388 1; 389 1; 390 1; 
 391 1; 392 1; 393 1; 394 1; 395 2; 
 396 1; 397 1; 398 1; 399 1; 401 0; 
 405 0; 407 0; 408 1; 409 7; 410 84; 
 411 41; 412 18; 413 5; 414 1; 415 0; 
 422 1; 425 1; 426 9; 427 4; 428 2; 
 429 1; 431 1; 434 0; 436 0; 437 0; 
 438 1; 446 0; 449 0; 474 1; 478 0; 
 492 0; 494 0; 508 1; 509 0; 511 0; 
 512 0; 536 0; 538 0; 545 0; 548 0; 
 550 0; 551 0; 556 0; 563 0; 593 0; 
 599 0; 600 0; 

Name: M001200_A199016-101-xxx_NA_693960,62_PRED_MDN35_FAME_Homonojirimycin (6TMS)
Synon: MST N: Homonojirimycin (6TMS)
Synon: RI: 693960,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A199016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A199016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001200_2R,3R,5S,6R_correct
Synon: METB N: α-Homonojirimycin
Synon: METB InChI: InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3-,4-,5-,6+,7?/m1/s1
Synon: METB InChIKey: CLVUFWXGNIFGNC-QTSLKERKSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b63314e0-f6a5-40bf-9501-0810f7a9b820.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H63NO5Si6
MW: 626,285
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1588
Num Peaks: 506
 70 37; 71 29; 72 167; 76 71; 77 54; 
 78 10; 79 14; 80 85; 81 82; 82 41; 
 83 23; 84 30; 85 47; 86 30; 87 50; 
 88 65; 89 81; 90 13; 91 10; 92 38; 
 93 9; 94 22; 95 12; 96 29; 97 22; 
 98 17; 99 56; 100 512; 101 146; 102 122; 
 103 1000; 104 105; 105 60; 106 20; 107 6; 
 108 52; 109 9; 110 8; 111 33; 112 28; 
 113 57; 114 64; 115 75; 116 81; 117 177; 
 118 29; 119 57; 120 23; 121 8; 122 20; 
 123 4; 124 17; 125 15; 126 42; 127 37; 
 128 191; 129 627; 130 112; 131 273; 132 53; 
 133 412; 134 60; 135 38; 136 9; 137 4; 
 138 14; 139 11; 140 134; 141 48; 142 133; 
 143 123; 144 55; 145 33; 146 15; 150 36; 
 151 19; 152 106; 153 38; 154 49; 155 89; 
 156 272; 157 74; 158 35; 159 19; 160 7; 
 161 23; 162 8; 163 30; 164 14; 165 13; 
 166 44; 167 24; 168 114; 169 51; 170 53; 
 171 38; 172 135; 173 46; 174 27; 175 19; 
 176 9; 177 18; 178 15; 179 7; 180 210; 
 181 41; 182 69; 183 15; 184 10; 185 7; 
 186 14; 187 12; 188 41; 189 97; 190 39; 
 191 292; 192 60; 193 31; 194 78; 195 15; 
 196 16; 197 4; 198 23; 199 6; 200 49; 
 201 24; 202 43; 203 68; 204 256; 205 101; 
 206 34; 207 30; 208 9; 209 4; 210 14; 
 211 4; 212 11; 213 6; 214 92; 215 45; 
 216 84; 217 313; 218 78; 219 42; 220 8; 
 221 58; 222 15; 223 8; 224 7; 225 3; 
 226 15; 227 8; 228 132; 229 51; 230 65; 
 231 33; 232 12; 233 5; 234 2; 235 2; 
 236 1; 237 1; 238 10; 239 5; 240 418; 
 241 108; 242 75; 243 270; 244 79; 245 37; 
 246 38; 247 10; 248 4; 249 1; 250 1; 
 251 1; 252 5; 253 10; 254 60; 255 24; 
 256 31; 257 12; 258 30; 259 13; 260 6; 
 261 3; 262 2; 263 1; 264 1; 265 4; 
 266 9; 267 4; 268 23; 269 10; 270 277; 
 271 69; 272 34; 273 7; 274 4; 275 2; 
 276 2; 277 2; 278 8; 279 3; 280 1; 
 281 1; 282 15; 283 5; 284 28; 285 8; 
 286 5; 287 2; 288 11; 289 4; 290 8; 
 291 20; 292 7; 293 4; 294 1; 295 1; 
 296 1; 297 1; 298 2; 299 1; 300 3; 
 301 2; 302 9; 303 5; 304 13; 305 18; 
 306 9; 307 4; 308 1; 309 1; 310 1; 
 311 1; 312 2; 313 2; 314 14; 315 6; 
 316 18; 317 12; 318 79; 319 29; 320 14; 
 321 4; 322 2; 323 1; 324 1; 325 1; 
 326 4; 327 6; 328 65; 329 44; 330 37; 
 331 23; 332 13; 333 7; 334 3; 335 2; 
 336 2; 337 1; 338 1; 339 2; 340 4; 
 341 6; 342 63; 343 24; 344 26; 345 9; 
 346 8; 347 4; 348 3; 349 2; 350 2; 
 351 1; 352 1; 353 1; 354 2; 355 1; 
 356 5; 357 3; 358 11; 359 7; 360 45; 
 361 16; 362 9; 363 3; 364 2; 365 1; 
 366 1; 367 1; 368 1; 369 1; 370 1; 
 371 1; 372 5; 373 3; 374 5; 375 3; 
 376 2; 377 1; 378 2; 379 2; 380 2; 
 381 1; 382 1; 383 1; 384 1; 385 1; 
 386 1; 387 1; 388 1; 389 1; 390 1; 
 391 1; 392 1; 393 1; 394 1; 395 1; 
 396 1; 397 1; 398 1; 399 0; 400 1; 
 401 0; 402 1; 403 1; 404 4; 405 2; 
 406 3; 407 2; 408 1; 409 1; 410 1; 
 411 0; 412 1; 413 0; 414 0; 415 0; 
 416 2; 417 2; 418 11; 419 8; 420 7; 
 421 3; 422 1; 423 1; 424 0; 425 0; 
 426 0; 427 0; 428 0; 429 1; 430 8; 
 431 38; 432 487; 433 247; 434 173; 435 68; 
 436 28; 437 9; 438 3; 439 1; 440 1; 
 441 1; 442 0; 443 0; 444 1; 445 1; 
 446 2; 447 2; 448 6; 449 6; 450 24; 
 451 12; 452 6; 453 3; 454 1; 455 1; 
 456 1; 457 0; 458 0; 459 0; 460 0; 
 461 0; 462 3; 463 2; 464 2; 465 1; 
 466 1; 467 1; 468 2; 469 2; 470 2; 
 471 2; 472 2; 473 2; 474 2; 475 2; 
 476 2; 477 2; 478 1; 479 1; 480 1; 
 481 1; 482 2; 483 2; 484 2; 485 2; 
 486 2; 487 2; 488 2; 489 2; 490 2; 
 491 2; 492 2; 493 3; 494 8; 495 6; 
 496 4; 497 3; 498 2; 499 1; 500 1; 
 501 1; 502 1; 503 1; 504 0; 505 0; 
 506 1; 507 1; 508 1; 509 0; 510 0; 
 511 0; 512 0; 513 0; 514 0; 515 0; 
 516 0; 517 0; 518 0; 519 1; 520 10; 
 521 71; 522 408; 523 278; 524 153; 525 60; 
 526 21; 527 6; 528 2; 529 1; 530 0; 
 531 0; 532 0; 533 0; 534 0; 535 1; 
 536 2; 537 1; 538 1; 539 1; 540 0; 
 541 0; 542 0; 543 0; 544 0; 545 0; 
 546 0; 547 0; 548 0; 549 0; 550 0; 
 551 0; 552 0; 553 0; 560 0; 561 0; 
 562 0; 563 0; 564 0; 565 0; 566 0; 
 567 0; 568 0; 569 0; 570 0; 571 0; 
 572 0; 578 0; 579 0; 580 0; 581 0; 
 582 0; 583 0; 584 0; 585 0; 586 0; 
 587 0; 588 0; 589 0; 590 0; 599 0; 
 600 0; 

Name: M000000_A199017-101-xxx_NA_690774,38_PRED_MDN35_FAME_NA199017
Synon: MST N: NA199017
Synon: RI: 690774,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A199017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A199017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4a61a0d2-71b7-430d-8d66-94e4e29267b2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1589
Num Peaks: 277
 70 1000; 71 55; 72 2; 76 1; 77 1; 
 78 4; 79 2; 80 5; 81 10; 82 15; 
 83 32; 84 4; 85 1; 88 0; 89 0; 
 91 2; 92 1; 93 2; 94 5; 95 5; 
 96 122; 97 70; 98 7; 100 1; 102 0; 
 103 6; 104 1; 105 0; 106 1; 107 2; 
 108 2; 109 4; 110 63; 111 46; 112 2; 
 113 12; 114 0; 115 0; 117 6; 118 1; 
 119 1; 120 1; 121 1; 122 2; 123 2; 
 124 43; 127 0; 128 0; 130 0; 131 0; 
 133 1; 134 1; 135 1; 136 4; 137 12; 
 138 49; 139 18; 140 1; 143 1; 144 1; 
 146 0; 150 0; 151 1; 152 1; 159 1; 
 161 0; 162 0; 163 1; 164 0; 165 5; 
 166 40; 167 6; 168 0; 174 0; 175 1; 
 176 0; 177 0; 178 0; 179 0; 180 0; 
 181 0; 185 1; 186 1; 188 0; 189 0; 
 190 0; 191 0; 192 1; 193 2; 194 197; 
 195 28; 196 3; 199 1; 202 0; 203 0; 
 207 0; 209 0; 212 10; 215 0; 216 0; 
 217 0; 218 0; 219 0; 221 0; 222 0; 
 224 0; 228 0; 232 0; 237 1; 238 1; 
 239 0; 240 0; 241 2; 243 0; 244 0; 
 248 0; 249 0; 250 0; 254 0; 255 1; 
 256 0; 257 1; 259 0; 260 0; 261 0; 
 264 0; 265 0; 266 0; 268 1; 272 0; 
 274 0; 275 0; 276 0; 277 0; 278 0; 
 279 0; 283 1; 284 0; 285 0; 288 0; 
 291 1; 292 0; 293 0; 294 0; 296 0; 
 297 0; 298 0; 299 1; 300 1; 301 0; 
 302 0; 304 0; 305 0; 306 0; 308 0; 
 309 0; 312 0; 313 0; 316 0; 317 0; 
 318 0; 321 0; 322 0; 326 0; 327 0; 
 328 0; 332 0; 333 0; 334 0; 335 0; 
 341 0; 342 0; 345 0; 346 0; 351 0; 
 355 0; 358 0; 359 0; 360 0; 367 0; 
 371 0; 372 0; 373 0; 374 0; 375 1; 
 377 0; 380 0; 384 0; 385 0; 387 0; 
 388 0; 389 1; 390 0; 391 0; 392 0; 
 393 0; 394 0; 396 0; 400 0; 403 0; 
 404 0; 405 0; 410 0; 411 0; 414 0; 
 416 0; 417 0; 418 0; 419 0; 420 0; 
 422 0; 425 0; 429 0; 430 0; 431 0; 
 434 0; 435 0; 445 0; 448 0; 451 0; 
 454 0; 457 0; 461 0; 466 0; 472 0; 
 475 0; 481 0; 483 0; 487 0; 490 0; 
 492 0; 495 0; 497 0; 502 0; 507 0; 
 508 0; 510 0; 511 0; 514 0; 515 0; 
 516 0; 518 0; 519 0; 521 0; 523 0; 
 528 0; 530 0; 531 0; 533 0; 534 0; 
 535 0; 536 0; 537 0; 538 0; 541 0; 
 545 0; 547 0; 549 0; 550 0; 557 0; 
 559 0; 560 0; 561 0; 563 0; 565 0; 
 568 0; 571 0; 577 0; 578 0; 581 0; 
 583 0; 587 0; 588 0; 591 0; 592 0; 
 594 0; 600 0; 

Name: M000000_A199018-101-xxx_NA_688272,19_PRED_MDN35_FAME_N-Acetylglucosamine-6-phosphoric-acid_1MeOX_5TMS
Synon: MST N: N-Acetylglucosamine-6-phosphoric-acid_1MeOX_5TMS
Synon: RI: 688272,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A199018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A199018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b4d25fbc-0ed4-437e-8d0e-f6620b197ed7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1590
Num Peaks: 263
 70 24; 71 11; 76 20; 77 13; 78 8; 
 79 11; 80 20; 81 119; 82 60; 83 11; 
 84 24; 85 16; 86 14; 87 16; 88 6; 
 89 50; 90 6; 91 5; 92 2; 93 5; 
 94 8; 95 20; 96 19; 97 14; 98 11; 
 99 27; 100 28; 101 162; 102 30; 103 47; 
 104 6; 105 17; 106 8; 107 8; 108 2; 
 109 3; 110 11; 111 33; 112 19; 113 42; 
 114 19; 115 22; 116 143; 117 36; 118 14; 
 119 17; 120 5; 121 6; 122 6; 123 35; 
 124 13; 125 9; 126 17; 127 25; 128 72; 
 129 157; 130 27; 131 66; 132 16; 133 159; 
 134 24; 135 22; 136 3; 137 27; 138 9; 
 139 5; 140 16; 141 24; 142 44; 143 30; 
 144 61; 145 13; 146 2; 150 9; 151 8; 
 152 8; 153 13; 154 24; 155 50; 156 28; 
 157 16; 158 28; 159 16; 160 9; 161 6; 
 162 2; 163 13; 164 3; 165 5; 166 5; 
 167 14; 168 49; 169 38; 170 38; 171 722; 
 172 104; 173 57; 174 20; 175 8; 176 2; 
 177 6; 179 25; 180 11; 181 8; 182 6; 
 183 11; 184 6; 185 30; 186 28; 187 13; 
 188 3; 189 27; 190 6; 191 36; 192 6; 
 193 13; 194 6; 195 75; 196 35; 197 25; 
 198 13; 199 6; 200 3; 201 55; 202 11; 
 203 16; 204 35; 205 11; 206 5; 207 17; 
 208 3; 209 14; 210 33; 211 17; 212 35; 
 213 254; 214 44; 215 35; 216 14; 217 86; 
 218 20; 219 9; 220 3; 221 14; 222 5; 
 223 3; 224 2; 225 5; 226 3; 227 17; 
 228 11; 229 6; 230 1000; 231 217; 232 94; 
 233 16; 234 9; 235 2; 236 8; 237 16; 
 238 31; 239 8; 240 6; 241 3; 242 9; 
 243 6; 244 86; 245 17; 246 11; 247 2; 
 248 2; 251 2; 252 2; 253 2; 254 2; 
 255 6; 256 11; 257 6; 258 17; 259 5; 
 260 5; 261 2; 262 2; 267 3; 268 9; 
 269 28; 270 13; 271 5; 272 2; 273 2; 
 274 2; 275 2; 281 3; 282 2; 283 9; 
 284 13; 285 52; 286 16; 287 11; 288 5; 
 289 2; 291 33; 292 9; 293 5; 294 2; 
 295 2; 297 2; 298 2; 299 41; 300 19; 
 301 14; 302 3; 303 3; 304 2; 305 42; 
 306 14; 307 6; 308 2; 310 3; 311 2; 
 312 3; 313 2; 314 5; 315 6; 316 3; 
 317 2; 318 3; 319 3; 320 2; 326 2; 
 327 185; 328 50; 329 24; 330 5; 331 2; 
 332 2; 333 2; 343 3; 344 2; 345 5; 
 346 2; 355 2; 358 28; 359 9; 360 5; 
 361 2; 375 3; 376 2; 401 2; 402 2; 
 405 14; 406 5; 407 2; 417 13; 418 5; 
 419 2; 433 24; 434 9; 435 3; 448 41; 
 449 16; 450 6; 451 2; 

Name: M000000_A199019-101-xxx_NA_688815,81_PRED_MDN35_FAME_Unknown#bth-pae-058
Synon: MST N: Unknown#bth-pae-058
Synon: RI: 688815,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A199019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A199019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/474a7bd4-d8fc-4036-9f74-0ba5a8eb5df4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1591
Num Peaks: 162
 70 26; 71 24; 76 12; 77 9; 78 4; 
 82 2; 83 5; 84 55; 85 14; 86 18; 
 87 6; 88 3; 89 9; 90 2; 91 6; 
 92 14; 93 8; 94 6; 95 14; 96 6; 
 97 7; 98 17; 99 87; 100 39; 101 12; 
 102 8; 104 14; 105 18; 106 3; 107 5; 
 108 6; 109 4; 110 11; 111 11; 112 10; 
 113 5; 114 3; 115 8; 116 8; 117 9; 
 118 14; 119 9; 120 8; 121 2; 122 4; 
 123 33; 124 15; 125 14; 126 6; 127 4; 
 128 5; 132 20; 133 6; 134 6; 135 8; 
 136 6; 137 2; 138 285; 142 6; 144 2; 
 145 2; 150 18; 151 6; 152 7; 153 2; 
 154 5; 156 4; 157 19; 158 22; 159 3; 
 160 4; 161 4; 162 3; 163 2; 164 5; 
 165 8; 166 3; 168 4; 171 89; 172 16; 
 173 14; 176 3; 177 38; 178 19; 179 4; 
 180 5; 181 5; 182 6; 188 3; 194 8; 
 195 5; 196 1; 198 12; 202 24; 207 7; 
 208 9; 211 7; 212 2; 213 1; 218 22; 
 220 22; 221 4; 222 3; 223 2; 227 6; 
 232 7; 233 7; 234 46; 235 38; 236 8; 
 237 25; 238 13; 239 4; 240 2; 248 2; 
 249 5; 250 3; 251 7; 252 3; 253 10; 
 254 4; 261 1; 262 4; 263 15; 264 7; 
 266 1; 267 2; 273 1; 274 1; 276 17; 
 277 17; 278 4; 279 3; 280 2; 289 1; 
 290 7; 292 1000; 293 251; 294 99; 295 15; 
 296 3; 299 8; 300 7; 304 1; 307 838; 
 308 179; 309 65; 310 12; 311 1; 312 1; 
 314 3; 315 4; 316 3; 317 1; 322 1; 
 336 1; 341 1; 343 1; 352 2; 353 1; 
 360 1; 424 1; 

Name: M000000_A199020-101-xxx_NA_690081,88_PRED_MDN35_FAME_Unknown#sst-cgl-088
Synon: MST N: Unknown#sst-cgl-088
Synon: RI: 690081,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A199020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A199020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/98b5faf5-eff8-4291-b564-97a0da9cc939.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1592
Num Peaks: 242
 70 9; 71 4; 72 21; 76 6; 77 4; 
 79 1; 80 4; 81 9; 82 11; 83 34; 
 84 14; 85 11; 86 9; 87 3; 88 1; 
 89 2; 90 1; 93 21; 94 17; 95 10; 
 96 14; 97 5; 98 8; 99 11; 100 32; 
 101 8; 102 7; 103 7; 105 2; 106 1; 
 107 1; 108 20; 109 7; 110 29; 111 5; 
 112 19; 113 73; 114 18; 115 15; 116 7; 
 117 12; 118 3; 119 5; 120 4; 121 14; 
 122 5; 123 2; 124 9; 125 3; 126 34; 
 127 14; 128 75; 129 49; 130 16; 131 26; 
 132 7; 133 53; 134 8; 135 11; 136 5; 
 137 119; 138 14; 139 53; 140 26; 141 9; 
 142 14; 143 30; 144 7; 145 5; 146 5; 
 150 4; 151 4; 152 4; 153 15; 154 19; 
 155 32; 156 49; 157 19; 158 8; 159 8; 
 160 2; 161 2; 162 1; 163 2; 164 1; 
 165 10; 166 5; 167 28; 168 7; 169 3; 
 170 5; 171 3; 172 19; 173 7; 177 2; 
 178 1; 179 3; 180 1; 181 3; 182 3; 
 183 2; 184 3; 185 2; 186 6; 187 3; 
 188 19; 189 6; 190 3; 191 9; 192 2; 
 193 7; 194 3; 195 15; 196 3; 197 2; 
 198 3; 199 1; 200 10; 201 3; 202 5; 
 203 56; 204 12; 205 5; 206 1; 207 3; 
 208 1; 209 53; 210 19; 211 23; 212 6; 
 213 6; 214 9; 215 4; 216 5; 217 30; 
 218 7; 219 3; 220 1; 222 2; 223 3; 
 224 1; 225 2; 226 4; 227 152; 228 50; 
 229 27; 230 12; 231 4; 232 2; 237 5; 
 239 31; 240 6; 241 6; 242 3; 243 2; 
 244 1; 245 1; 246 4; 248 4; 249 1; 
 251 1; 253 2; 254 1; 255 18; 256 5; 
 257 34; 258 9; 259 3; 260 14; 261 3; 
 262 2; 267 3; 268 1; 269 6; 270 2; 
 271 2; 272 4; 273 3; 274 2; 276 3; 
 282 1; 283 21; 284 9; 285 6; 286 2; 
 287 1; 288 3; 290 1; 291 1; 297 3; 
 298 1; 299 1; 301 11; 302 4; 303 2; 
 304 2; 311 16; 312 5; 313 5; 316 2; 
 317 30; 318 9; 319 4; 320 1; 325 2; 
 326 9; 327 1000; 328 270; 329 108; 330 21; 
 331 5; 339 2; 341 1; 344 3; 345 3; 
 346 1; 348 1; 355 3; 356 1; 373 2; 
 374 1; 385 1; 387 1; 401 133; 402 47; 
 403 21; 404 5; 405 1; 419 4; 420 1; 
 421 1; 429 67; 430 23; 431 10; 432 2; 
 434 2; 435 1; 443 3; 444 31; 445 11; 
 446 5; 447 1; 

Name: M000508_A200001-101-xxx_NA_627052,12_TRUE_MDN35_FAME_Gluconic acid (6TMS)
Synon: MST N: Gluconic acid (6TMS)
Synon: RI: 627052,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A200001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A200001-101-xxx_
Synon: MST SEL MASS: 333|292|319|305|157
Synon: METB: M000508_D-_preferred
Synon: METB N: Dextronic acid
Synon: METB N: D-gluco-Hexonic acid
Synon: METB N: D-gluconic acid
Synon: METB N: D-Gluconic acid
Synon: METB N: D-Gluconic acid;D-Gluconate;D-Gluco-hexonic acid
Synon: METB N: D-Gluconsaeure
Synon: METB N: D-Glukonsaeure
Synon: METB N: Gluconic acid
Synon: METB CAS: 526-95-4
Synon: METB KEGG: C00191
Synon: METB MAPMAN: Gluconate
Synon: METB InChI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
Synon: METB InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
Synon: METB CLASS: Acid (Hexonic)
Synon: METB: M000508_DL-_correct
Synon: METB N: Dextronic acid
Synon: METB N: D-gluco-Hexonic acid
Synon: METB N: D-gluconic acid
Synon: METB N: D-Gluconic acid
Synon: METB N: D-Gluconic acid;D-Gluconate;D-Gluco-hexonic acid
Synon: METB N: D-Gluconsaeure
Synon: METB N: D-Glukonsaeure
Synon: METB N: Gluconic acid
Synon: METB KEGG: C00191
Synon: METB InChI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)
Synon: METB InChIKey: RGHNJXZEOKUKBD-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hexonic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/05aee292-e223-48b5-b0b6-da88d117139d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H60O7Si6
MW: 629,242
CAS#: NA
Comment: consensus spectrum of 15 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1596
Num Peaks: 118
 70 33; 71 51; 72 187; 76 38; 77 42; 
 79 21; 81 40; 83 94; 84 34; 85 52; 
 87 45; 88 20; 89 179; 90 15; 97 61; 
 99 39; 101 124; 102 141; 103 1000; 104 96; 
 105 58; 107 13; 111 33; 113 37; 115 37; 
 116 38; 117 576; 118 55; 119 60; 127 18; 
 129 451; 130 132; 131 240; 132 42; 133 452; 
 134 61; 135 42; 141 13; 143 276; 144 38; 
 145 36; 150 30; 151 14; 153 21; 155 9; 
 157 193; 158 28; 159 22; 161 22; 163 29; 
 169 52; 171 66; 173 13; 175 43; 177 18; 
 189 336; 190 81; 191 183; 192 29; 193 17; 
 197 25; 203 68; 204 300; 205 633; 206 132; 
 207 92; 208 14; 215 13; 217 691; 218 149; 
 219 133; 220 42; 221 144; 222 31; 223 16; 
 229 76; 230 19; 231 33; 243 24; 245 42; 
 259 13; 265 13; 269 18; 277 144; 278 49; 
 279 25; 291 70; 292 746; 293 235; 294 111; 
 295 22; 305 348; 306 114; 307 106; 308 22; 
 319 347; 320 109; 321 71; 322 18; 331 59; 
 332 39; 333 867; 334 279; 335 136; 336 29; 
 345 49; 359 135; 360 43; 361 22; 379 17; 
 423 99; 424 43; 425 22; 433 76; 434 41; 
 435 83; 436 37; 437 19; 

Name: M000409_A200002-101-xxx_NA_694953,31_TRUE_MDN35_FAME_Ornithine, N2-acetyl- (3TMS)
Synon: MST N: Ornithine, N2-acetyl- (3TMS)
Synon: RI: 694953,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A200002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A200002-101-xxx_
Synon: MST SEL MASS: 174|317|261|142|375
Synon: METB: M000409_L-_preferred
Synon: METB N: (2S)-2-acetamido-5-aminopentanoic acid
Synon: METB N: N(2)-acetyl-L-ornithine
Synon: METB N: N2-Acetyl-L-ornithine
Synon: METB N: Na-Acetyl-L-ornithine
Synon: METB N: N-Acetyl-L-ornithine
Synon: METB N: N-Acetylornithine
Synon: METB N: N-alpha-Acetyl-L-ornithine
Synon: METB N: Ornithine, N2-acetyl-
Synon: METB KEGG: C00437
Synon: METB InChI: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
Synon: METB InChIKey: JRLGPAXAGHMNOL-LURJTMIESA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000409_DL-_correct
Synon: METB N: (2S)-2-acetamido-5-aminopentanoic acid
Synon: METB N: N(2)-acetyl-L-ornithine
Synon: METB N: N2-Acetyl-L-ornithine
Synon: METB N: Na-Acetyl-L-ornithine
Synon: METB N: N-Acetyl-L-ornithine
Synon: METB N: N-Acetylornithine
Synon: METB N: N-alpha-Acetyl-L-ornithine
Synon: METB N: Ornithine, N2-acetyl-
Synon: METB CAS: 6205-08-9
Synon: METB KEGG: C00437
Synon: METB InChI: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)
Synon: METB InChIKey: JRLGPAXAGHMNOL-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/52f39c45-e1f2-4489-a6fb-10fb0cea9aa1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H38N2O3Si3
MW: 390,741
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1597
Num Peaks: 189
 70 110; 72 28; 76 21; 77 22; 80 16; 
 82 18; 83 6; 84 18; 85 17; 86 285; 
 87 38; 88 13; 89 5; 90 3; 94 37; 
 95 5; 96 15; 97 6; 98 27; 99 14; 
 100 154; 101 25; 102 38; 103 23; 104 6; 
 105 6; 106 2; 107 1; 110 6; 111 10; 
 112 28; 113 12; 114 25; 115 19; 116 49; 
 117 29; 118 9; 119 6; 120 2; 121 3; 
 122 2; 123 1; 124 2; 126 7; 127 3; 
 128 32; 129 17; 130 82; 131 43; 132 21; 
 133 35; 134 7; 135 5; 136 1; 137 2; 
 138 2; 139 9; 140 7; 141 5; 142 121; 
 143 23; 144 18; 146 34; 150 4; 151 3; 
 152 10; 153 2; 154 7; 155 3; 156 9; 
 157 3; 158 13; 159 4; 160 4; 161 3; 
 162 1; 163 2; 164 0; 165 1; 166 2; 
 167 1; 168 7; 169 3; 170 23; 171 11; 
 172 28; 173 17; 174 1000; 175 181; 176 83; 
 177 11; 178 3; 179 1; 182 1; 183 1; 
 184 13; 186 47; 187 9; 188 7; 189 3; 
 190 5; 191 3; 192 1; 193 1; 195 2; 
 196 2; 198 1; 199 2; 200 15; 201 4; 
 202 4; 203 2; 204 2; 206 1; 207 9; 
 208 2; 209 1; 210 1; 211 8; 212 2; 
 213 2; 214 46; 215 9; 216 11; 217 3; 
 220 1; 221 2; 222 1; 223 0; 227 3; 
 228 11; 229 4; 230 4; 231 1; 232 1; 
 243 2; 244 6; 245 2; 246 2; 248 1; 
 258 4; 259 1; 260 2; 261 17; 262 5; 
 263 2; 264 1; 270 1; 272 1; 274 1; 
 278 1; 279 1; 281 1; 282 0; 283 1; 
 285 3; 286 5; 287 2; 289 6; 290 1; 
 294 0; 299 1; 301 2; 303 1; 307 0; 
 309 0; 316 1; 317 29; 318 9; 319 3; 
 320 1; 323 1; 324 0; 331 1; 332 1; 
 356 0; 357 1; 359 1; 374 1; 375 17; 
 376 7; 377 4; 378 1; 389 2; 390 4; 
 391 1; 395 1; 397 1; 436 1; 

Name: M000000_A200003-101-xxx_NA_691850,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 691850,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A200003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A200003-101-xxx_
Synon: MST SEL MASS: 447|462|297|285|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e0da7520-01f0-4ab5-a565-e64e2814ad7f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1598
Num Peaks: 36
 70 83; 71 581; 83 100; 84 33; 85 431; 
 92 33; 97 50; 98 33; 99 134; 103 33; 
 111 50; 113 83; 126 33; 127 67; 131 33; 
 133 83; 141 33; 154 17; 155 33; 207 67; 
 230 17; 257 33; 270 17; 285 83; 329 17; 
 331 214; 332 33; 345 33; 359 50; 374 17; 
 447 1000; 448 331; 449 197; 450 50; 462 50; 
 463 33; 

Name: M000000_A200004-101-xxx_NA_690181,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 690181,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A200004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A200004-101-xxx_
Synon: MST SEL MASS: 292|290|222|220|150
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/07bc1d17-54d0-406c-9030-ae9352b5a430.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1599
Num Peaks: 236
 72 33; 76 68; 77 83; 78 37; 79 81; 
 80 43; 84 102; 86 182; 87 118; 88 69; 
 89 85; 90 4; 91 32; 92 282; 93 110; 
 94 4; 96 16; 97 110; 98 266; 99 157; 
 100 37; 101 43; 102 20; 105 10; 106 11; 
 107 23; 108 75; 109 177; 110 478; 111 319; 
 112 34; 115 28; 116 19; 118 11; 119 7; 
 120 43; 121 59; 122 123; 123 167; 124 48; 
 125 19; 127 61; 128 112; 130 9; 132 11; 
 133 104; 134 51; 135 69; 136 19; 137 19; 
 138 9; 143 43; 144 20; 145 94; 146 100; 
 150 536; 151 58; 153 14; 156 4; 158 11; 
 159 60; 160 40; 161 18; 162 6; 164 5; 
 165 4; 170 44; 171 11; 172 36; 173 10; 
 174 4; 180 9; 181 18; 183 26; 184 218; 
 185 241; 186 111; 187 73; 188 26; 190 47; 
 193 12; 194 28; 195 11; 196 12; 197 14; 
 201 12; 202 4; 204 33; 207 24; 218 12; 
 219 42; 220 1000; 221 157; 222 667; 223 73; 
 224 100; 225 9; 226 11; 228 5; 229 8; 
 232 5; 234 8; 241 8; 243 80; 244 17; 
 248 5; 254 29; 255 257; 256 67; 257 258; 
 258 55; 259 76; 260 14; 261 16; 262 7; 
 263 6; 264 4; 265 6; 266 9; 269 5; 
 270 5; 272 6; 275 8; 276 11; 277 7; 
 280 11; 282 8; 289 36; 290 702; 291 138; 
 292 883; 293 128; 294 413; 295 52; 296 89; 
 305 24; 312 6; 316 6; 319 6; 323 5; 
 325 8; 330 6; 331 6; 332 46; 333 4; 
 336 4; 338 4; 343 9; 344 4; 346 9; 
 347 5; 348 8; 351 6; 352 11; 353 5; 
 354 6; 355 9; 356 8; 357 12; 358 5; 
 364 4; 365 4; 367 7; 374 9; 377 8; 
 378 4; 379 5; 381 5; 384 4; 391 5; 
 392 5; 397 6; 402 4; 403 8; 406 4; 
 408 8; 409 10; 415 5; 416 8; 418 4; 
 421 4; 423 4; 426 8; 431 9; 432 9; 
 433 4; 436 7; 437 5; 438 5; 445 5; 
 449 12; 450 9; 454 7; 455 9; 456 14; 
 463 5; 464 4; 466 8; 468 6; 472 9; 
 480 14; 483 9; 484 7; 487 6; 488 6; 
 493 4; 495 5; 496 6; 497 7; 499 4; 
 501 7; 502 8; 507 6; 508 11; 512 5; 
 515 7; 518 5; 522 4; 525 10; 529 6; 
 531 8; 532 4; 533 4; 534 9; 544 8; 
 545 8; 549 6; 555 4; 558 6; 559 7; 
 562 5; 563 6; 565 4; 567 5; 572 5; 
 574 4; 

Name: M000032_A200005-101-xxx_NA_692927,19_PRED_MDN35_FAME_Glutamine, DL- (4TMS)
Synon: MST N: Glutamine, DL- (4TMS)
Synon: RI: 692927,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A200005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A200005-101-xxx_
Synon: MST SEL MASS: 227|317|156|203|128
Synon: METB: M000032_L-_preferred
Synon: METB N: (2R)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (2R)-2-amino-4-carbamoylbutanoic acid
Synon: METB N: (2S)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (2S)-2-amino-4-carbamoylbutanoic acid
Synon: METB N: (R)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (S)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (S)-2,5-Diamino-5-oxopentanoic acid
Synon: METB N: 2,5-diamino-5-oxopentanoic acid
Synon: METB N: 2-amino-4-carbamoylbutanoic acid
Synon: METB N: 2-Aminoglutaramic acid
Synon: METB N: D-2-Aminoglutaramic acid
Synon: METB N: D-Glutamin
Synon: METB N: D-glutamine
Synon: METB N: D-Glutaminsaeure-5-amid
Synon: METB N: glutamic acid gamma-amide
Synon: METB N: Glutamin
Synon: METB N: glutamine
Synon: METB N: Glutamine
Synon: METB N: GLUTAMINE
Synon: METB N: Glutaminsaeure-5-amid
Synon: METB N: Glutaramic acid, 2-amino-
Synon: METB N: Hgln
Synon: METB N: L-(+)-glutamine
Synon: METB N: L-2-aminoglutaramic acid
Synon: METB N: Levoglutamide
Synon: METB N: L-Glutamic acid 5-amide
Synon: METB N: L-glutamic acid gamma-amide
Synon: METB N: L-Glutamin
Synon: METB N: L-glutamine
Synon: METB N: L-Glutamine
Synon: METB N: L-Glutaminsaeure-5-amid
Synon: METB N: Pentanoic acid, 2,5-diamino-5-oxo-
Synon: METB N: Q
Synon: METB CAS: 56-85-9
Synon: METB KEGG: C00064
Synon: METB MAPMAN: glutamine
Synon: METB InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
Synon: METB InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000032_D-_rare
Synon: METB N: (2R)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (2R)-2-amino-4-carbamoylbutanoic acid
Synon: METB N: (2S)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (2S)-2-amino-4-carbamoylbutanoic acid
Synon: METB N: (R)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (S)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (S)-2,5-Diamino-5-oxopentanoic acid
Synon: METB N: 2,5-diamino-5-oxopentanoic acid
Synon: METB N: 2-amino-4-carbamoylbutanoic acid
Synon: METB N: 2-Aminoglutaramic acid
Synon: METB N: D-2-Aminoglutaramic acid
Synon: METB N: D-Glutamin
Synon: METB N: D-glutamine
Synon: METB N: D-Glutaminsaeure-5-amid
Synon: METB N: glutamic acid gamma-amide
Synon: METB N: Glutamin
Synon: METB N: glutamine
Synon: METB N: Glutamine
Synon: METB N: GLUTAMINE
Synon: METB N: Glutaminsaeure-5-amid
Synon: METB N: Glutaramic acid, 2-amino-
Synon: METB N: Hgln
Synon: METB N: L-(+)-glutamine
Synon: METB N: L-2-aminoglutaramic acid
Synon: METB N: Levoglutamide
Synon: METB N: L-Glutamic acid 5-amide
Synon: METB N: L-glutamic acid gamma-amide
Synon: METB N: L-Glutamin
Synon: METB N: L-glutamine
Synon: METB N: L-Glutamine
Synon: METB N: L-Glutaminsaeure-5-amid
Synon: METB N: Pentanoic acid, 2,5-diamino-5-oxo-
Synon: METB N: Q
Synon: METB CAS: 5959-95-5
Synon: METB KEGG: C00064
Synon: METB MAPMAN: glutamine
Synon: METB InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1
Synon: METB InChIKey: ZDXPYRJPNDTMRX-GSVOUGTGSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000032_DL-_correct
Synon: METB N: (2R)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (2R)-2-amino-4-carbamoylbutanoic acid
Synon: METB N: (2S)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (2S)-2-amino-4-carbamoylbutanoic acid
Synon: METB N: (R)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (S)-2,5-diamino-5-oxopentanoic acid
Synon: METB N: (S)-2,5-Diamino-5-oxopentanoic acid
Synon: METB N: 2,5-diamino-5-oxopentanoic acid
Synon: METB N: 2-amino-4-carbamoylbutanoic acid
Synon: METB N: 2-Aminoglutaramic acid
Synon: METB N: D-2-Aminoglutaramic acid
Synon: METB N: D-Glutamin
Synon: METB N: D-glutamine
Synon: METB N: D-Glutaminsaeure-5-amid
Synon: METB N: glutamic acid gamma-amide
Synon: METB N: Glutamin
Synon: METB N: glutamine
Synon: METB N: Glutamine
Synon: METB N: GLUTAMINE
Synon: METB N: Glutaminsaeure-5-amid
Synon: METB N: Glutaramic acid, 2-amino-
Synon: METB N: Hgln
Synon: METB N: L-(+)-glutamine
Synon: METB N: L-2-aminoglutaramic acid
Synon: METB N: Levoglutamide
Synon: METB N: L-Glutamic acid 5-amide
Synon: METB N: L-glutamic acid gamma-amide
Synon: METB N: L-Glutamin
Synon: METB N: L-glutamine
Synon: METB N: L-Glutamine
Synon: METB N: L-Glutaminsaeure-5-amid
Synon: METB N: Pentanoic acid, 2,5-diamino-5-oxo-
Synon: METB N: Q
Synon: METB CAS: 6899-04-3
Synon: METB KEGG: C00064
Synon: METB MAPMAN: glutamine
Synon: METB InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)
Synon: METB InChIKey: ZDXPYRJPNDTMRX-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/42aa383a-7d35-4c6f-b8ab-78de4afbc172.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C17H42N2O3Si4
MW: 434,869
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1600
Num Peaks: 48
 70 44; 100 53; 103 44; 112 84; 113 40; 
 114 38; 115 36; 116 31; 117 27; 126 70; 
 128 326; 129 58; 130 50; 131 56; 133 95; 
 139 101; 153 34; 156 266; 157 36; 172 79; 
 173 27; 191 27; 200 56; 203 323; 204 67; 
 205 53; 211 88; 214 39; 227 1000; 228 209; 
 229 92; 230 57; 248 24; 260 79; 276 23; 
 288 28; 301 60; 302 18; 305 33; 317 211; 
 318 55; 319 44; 329 61; 333 45; 344 41; 
 345 30; 419 41; 434 19; 

Name: M000425_A200006-101-xxx_NA_680979,56_PRED_MDN35_FAME_Pantothenic acid, D- (3TMS)
Synon: MST N: Pantothenic acid, D- (3TMS)
Synon: RI: 680979,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A200006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A200006-101-xxx_
Synon: MST SEL MASS: 291|420|201|157|261
Synon: METB: M000425_D-_preferred
Synon: METB N: (R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine
Synon: METB N: (R)-Pantothenate
Synon: METB N: (R)-pantothenic acid
Synon: METB N: 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid
Synon: METB N: 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid
Synon: METB N: beta-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]- (9CI)
Synon: METB N: chick antidermatitis factor
Synon: METB N: D(+)-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-beta-alanine
Synon: METB N: D-pantothenic acid
Synon: METB N: N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alanine
Synon: METB N: pantothenic acid
Synon: METB N: Pantothenic acid
Synon: METB N: Pantothenic acid, D-
Synon: METB N: PANTOTHENOIC ACID
Synon: METB N: vitamin B5
Synon: METB CAS: 79-83-4
Synon: METB KEGG: C00864
Synon: METB InChI: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
Synon: METB InChIKey: GHOKWGTUZJEAQD-ZETCQYMHSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: METB: M000425_DL-_correct
Synon: METB N: (R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine
Synon: METB N: (R)-Pantothenate
Synon: METB N: (R)-pantothenic acid
Synon: METB N: 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid
Synon: METB N: 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid
Synon: METB N: beta-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]- (9CI)
Synon: METB N: chick antidermatitis factor
Synon: METB N: D(+)-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-beta-alanine
Synon: METB N: D-pantothenic acid
Synon: METB N: N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alanine
Synon: METB N: pantothenic acid
Synon: METB N: Pantothenic acid
Synon: METB N: Pantothenic acid, D-
Synon: METB N: PANTOTHENOIC ACID
Synon: METB N: vitamin B5
Synon: METB KEGG: C00864
Synon: METB InChI: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)
Synon: METB InChIKey: GHOKWGTUZJEAQD-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c7be7679-55d9-4f67-85db-72785ee520a0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H41NO5Si3
MW: 435,779
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1601
Num Peaks: 171
 70 29; 71 19; 76 36; 77 35; 78 44; 
 79 48; 80 6; 82 19; 83 52; 84 18; 
 85 38; 86 24; 87 20; 88 17; 89 30; 
 90 4; 91 26; 93 6; 94 5; 95 11; 
 96 8; 98 65; 99 21; 100 39; 101 31; 
 103 1000; 104 98; 105 52; 106 5; 107 3; 
 108 17; 109 4; 110 7; 111 5; 112 8; 
 113 17; 114 7; 115 55; 117 653; 118 73; 
 119 44; 120 5; 122 2; 124 50; 125 6; 
 126 4; 127 18; 128 30; 129 199; 130 59; 
 131 61; 132 15; 133 77; 134 11; 135 29; 
 136 6; 138 4; 140 4; 141 9; 143 108; 
 144 131; 145 100; 146 43; 150 8; 151 5; 
 152 4; 153 3; 154 6; 155 8; 157 652; 
 158 102; 159 312; 160 46; 161 19; 162 7; 
 163 27; 164 5; 165 3; 166 16; 168 5; 
 169 4; 170 15; 171 8; 172 20; 173 13; 
 174 15; 175 9; 176 23; 177 11; 178 4; 
 182 4; 183 3; 184 14; 185 9; 186 14; 
 187 7; 188 22; 189 6; 190 5; 191 19; 
 192 4; 193 4; 197 9; 198 11; 199 3; 
 201 536; 202 72; 203 45; 204 18; 205 10; 
 206 2; 207 4; 212 6; 214 5; 217 53; 
 218 36; 219 20; 220 6; 221 10; 226 4; 
 227 4; 228 9; 230 7; 231 15; 232 13; 
 233 12; 234 5; 240 11; 242 12; 243 5; 
 244 10; 245 4; 246 53; 247 315; 248 78; 
 249 32; 250 6; 256 5; 257 2; 258 6; 
 259 20; 261 113; 262 32; 263 12; 264 2; 
 273 7; 274 6; 275 18; 276 11; 277 4; 
 288 5; 290 28; 291 736; 292 153; 293 62; 
 294 10; 302 10; 303 2; 316 8; 330 36; 
 331 11; 332 13; 333 5; 348 5; 363 6; 
 364 4; 390 5; 420 141; 421 53; 422 20; 
 423 5; 

Name: M000425_A200007-101-xxx_NA_624853,5_PRED_MDN35_FAME_Pantothenic acid, D- (4TMS)
Synon: MST N: Pantothenic acid, D- (4TMS)
Synon: RI: 624853,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A200007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A200007-101-xxx_
Synon: MST SEL MASS: 363|260|404|117|98
Synon: METB: M000425_D-_preferred
Synon: METB N: (R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine
Synon: METB N: (R)-Pantothenate
Synon: METB N: (R)-pantothenic acid
Synon: METB N: 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid
Synon: METB N: 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid
Synon: METB N: beta-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]- (9CI)
Synon: METB N: chick antidermatitis factor
Synon: METB N: D(+)-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-beta-alanine
Synon: METB N: D-pantothenic acid
Synon: METB N: N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alanine
Synon: METB N: pantothenic acid
Synon: METB N: Pantothenic acid
Synon: METB N: Pantothenic acid, D-
Synon: METB N: PANTOTHENOIC ACID
Synon: METB N: vitamin B5
Synon: METB CAS: 79-83-4
Synon: METB KEGG: C00864
Synon: METB InChI: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
Synon: METB InChIKey: GHOKWGTUZJEAQD-ZETCQYMHSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: METB: M000425_DL-_correct
Synon: METB N: (R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine
Synon: METB N: (R)-Pantothenate
Synon: METB N: (R)-pantothenic acid
Synon: METB N: 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid
Synon: METB N: 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid
Synon: METB N: beta-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]- (9CI)
Synon: METB N: chick antidermatitis factor
Synon: METB N: D(+)-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-beta-alanine
Synon: METB N: D-pantothenic acid
Synon: METB N: N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alanine
Synon: METB N: pantothenic acid
Synon: METB N: Pantothenic acid
Synon: METB N: Pantothenic acid, D-
Synon: METB N: PANTOTHENOIC ACID
Synon: METB N: vitamin B5
Synon: METB KEGG: C00864
Synon: METB InChI: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)
Synon: METB InChIKey: GHOKWGTUZJEAQD-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/acc9c875-6377-4e41-9489-4ed82b01ed50.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H49NO5Si4
MW: 507,960
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1602
Num Peaks: 180
 85 48; 86 64; 88 16; 89 27; 90 3; 
 91 15; 92 3; 93 3; 94 5; 95 7; 
 96 10; 97 5; 98 1000; 99 73; 100 111; 
 101 57; 102 54; 103 652; 104 63; 105 32; 
 106 3; 107 1; 108 7; 109 3; 110 4; 
 111 3; 112 6; 113 17; 114 11; 115 61; 
 116 33; 117 222; 118 27; 119 25; 120 3; 
 122 1; 124 13; 125 3; 126 12; 127 10; 
 128 22; 129 170; 130 54; 131 87; 132 17; 
 133 128; 134 18; 135 12; 136 2; 138 1; 
 139 2; 140 5; 141 8; 142 20; 143 53; 
 144 57; 145 161; 146 26; 150 8; 151 4; 
 152 2; 154 12; 155 4; 156 56; 157 147; 
 158 48; 159 44; 160 9; 161 6; 162 2; 
 163 49; 164 9; 165 4; 166 7; 167 1; 
 168 10; 169 4; 170 6; 171 3; 172 27; 
 173 6; 174 16; 175 11; 176 7; 177 12; 
 178 2; 179 1; 180 1; 182 17; 183 3; 
 184 14; 185 4; 186 4; 187 3; 188 18; 
 189 18; 190 7; 191 51; 192 9; 193 5; 
 194 1; 196 2; 198 6; 199 1; 200 3; 
 201 36; 202 10; 203 19; 204 11; 205 6; 
 206 2; 207 4; 210 1; 214 2; 215 1; 
 216 20; 217 109; 218 65; 219 36; 220 9; 
 221 10; 222 2; 226 2; 228 2; 230 9; 
 231 24; 232 16; 233 5; 234 2; 240 1; 
 242 8; 243 3; 244 9; 245 4; 246 32; 
 247 26; 248 8; 249 2; 256 2; 258 6; 
 259 2; 260 195; 261 43; 262 19; 263 3; 
 272 6; 273 14; 274 4; 275 8; 276 1; 
 277 1; 291 14; 292 5; 293 2; 300 2; 
 314 35; 315 10; 316 4; 317 1; 318 2; 
 330 1; 332 1; 333 5; 334 7; 335 3; 
 361 1; 362 19; 363 237; 364 84; 365 38; 
 366 8; 367 2; 376 1; 402 2; 403 2; 
 404 18; 405 8; 406 3; 492 5; 493 3; 

Name: M000544_A200008-101-xxx_NA_695693,12_PRED_MDN35_FAME_Eicosane, n-
Synon: MST N: Eicosane, n-
Synon: RI: 695693,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A200008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A200008-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|282
Synon: METB: M000544_n-_preferred
Synon: METB N: CH3-[CH2]18-CH3
Synon: METB N: eicosane
Synon: METB N: Eicosane
Synon: METB N: Eicosane, n-
Synon: METB N: icosane
Synon: METB N: n-eicosane
Synon: METB CAS: 112-95-8
Synon: METB InChI: InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
Synon: METB InChIKey: CBFCDTFDPHXCNY-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/95eab793-f198-4853-ae76-785c9deddf26.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H42
MW: 282,548
CAS#: 112-95-8
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1603
Num Peaks: 59
 70 157; 71 1000; 72 52; 77 1; 78 1; 
 79 6; 80 1; 81 12; 82 42; 83 120; 
 84 82; 85 611; 86 38; 87 1; 89 1; 
 95 3; 96 26; 97 90; 98 57; 99 233; 
 100 15; 104 1; 110 12; 111 42; 112 41; 
 113 138; 114 10; 124 6; 125 17; 126 32; 
 127 87; 128 6; 137 1; 138 3; 139 6; 
 140 26; 141 55; 142 6; 153 3; 154 19; 
 155 34; 156 3; 168 13; 169 23; 170 1; 
 182 10; 183 15; 184 1; 196 6; 197 10; 
 210 4; 211 7; 224 3; 225 7; 239 3; 
 282 10; 283 4; 346 1; 395 1; 

Name: M000000_A200009-101-xxx_NA_693235,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 693235,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A200009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A200009-101-xxx_
Synon: MST SEL MASS: 332|190|143|292|319
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4beaeded-40b3-48d6-8bff-56102c92ecc2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1604
Num Peaks: 39
 71 518; 72 351; 79 175; 85 395; 89 474; 
 99 219; 101 175; 103 474; 113 132; 116 395; 
 117 474; 131 219; 133 1000; 143 605; 144 175; 
 157 132; 171 219; 172 219; 174 132; 189 263; 
 190 956; 191 518; 192 175; 204 132; 205 395; 
 206 175; 217 263; 230 395; 245 132; 247 88; 
 258 88; 319 351; 332 868; 333 263; 334 88; 
 346 88; 447 132; 448 88; 511 175; 

Name: M000312_A200011-101-xxx_NA_686570,5_PRED_MDN35_FAME_Gluconic acid, 2-amino-2-deoxy- (6TMS)
Synon: MST N: Gluconic acid, 2-amino-2-deoxy- (6TMS)
Synon: RI: 686570,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A200011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A200011-101-xxx_
Synon: MST SEL MASS: 219|319|205|540|260
Synon: METB: M000312_DL-_correct
Synon: METB N: (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid
Synon: METB N: (3R,4S,5R)-3,4,5,6-tetrahydroxynorleucine
Synon: METB N: 2- Amino- 2- deoxy- D- Gluconic acid
Synon: METB N: 2,6-Diethylaniline-d15
Synon: METB N: 2-Amino-2-deoxy-D-gluconate
Synon: METB N: 2-amino-2-deoxy-D-gluconic acid
Synon: METB N: 2-Amino-2-deoxy-D-gluconic acid
Synon: METB N: D- Glucosaminic acid
Synon: METB N: D-glucosaminate
Synon: METB N: D-Glucosaminic acid
Synon: METB N: Gluconic acid, 2-amino-2-deoxy-
Synon: METB N: Glucosaminate
Synon: METB N: Glucosaminic acid
Synon: METB KEGG: C03752
Synon: METB MAPMAN: Glucosaminate
Synon: METB InChI: InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)
Synon: METB InChIKey: UFYKDFXCZBTLOO-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hexonic, amine)
Synon: METB: M000312_D-_preferred
Synon: METB N: (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid
Synon: METB N: (3R,4S,5R)-3,4,5,6-tetrahydroxynorleucine
Synon: METB N: 2- Amino- 2- deoxy- D- Gluconic acid
Synon: METB N: 2,6-Diethylaniline-d15
Synon: METB N: 2-Amino-2-deoxy-D-gluconate
Synon: METB N: 2-amino-2-deoxy-D-gluconic acid
Synon: METB N: 2-Amino-2-deoxy-D-gluconic acid
Synon: METB N: D- Glucosaminic acid
Synon: METB N: D-glucosaminate
Synon: METB N: D-Glucosaminic acid
Synon: METB N: Gluconic acid, 2-amino-2-deoxy-
Synon: METB N: Glucosaminate
Synon: METB N: Glucosaminic acid
Synon: METB CAS: 3646-68-2
Synon: METB KEGG: C03752
Synon: METB MAPMAN: Glucosaminate
Synon: METB InChI: InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1
Synon: METB InChIKey: UFYKDFXCZBTLOO-TXICZTDVSA-N
Synon: METB CLASS: Acid (Hexonic, amine)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/71a12ee2-d1cf-4edd-99b1-8fa0f469a6e7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H61NO6Si6
MW: 628,258
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1605
Num Peaks: 217
 70 96; 71 33; 76 94; 77 65; 78 9; 
 79 6; 80 132; 81 10; 82 9; 83 73; 
 84 17; 85 32; 86 51; 87 127; 88 63; 
 89 156; 90 25; 91 44; 92 9; 93 5; 
 94 19; 96 22; 97 4; 98 16; 99 27; 
 100 107; 101 127; 102 62; 103 803; 104 80; 
 105 45; 106 13; 110 8; 111 12; 112 13; 
 113 25; 114 10; 115 66; 116 173; 117 649; 
 118 151; 119 64; 120 7; 124 6; 125 6; 
 126 15; 127 15; 128 139; 129 682; 130 273; 
 131 413; 132 105; 133 334; 134 55; 135 34; 
 136 6; 140 31; 141 16; 142 66; 143 94; 
 144 164; 145 31; 146 457; 150 27; 151 11; 
 152 63; 153 12; 154 24; 155 4; 156 20; 
 157 284; 158 56; 159 30; 160 9; 161 12; 
 162 5; 163 23; 164 5; 165 2; 166 3; 
 168 159; 169 28; 170 31; 171 24; 172 26; 
 173 12; 174 17; 175 22; 176 7; 177 17; 
 178 5; 180 6; 182 4; 184 4; 185 2; 
 186 6; 187 7; 188 15; 189 108; 190 44; 
 191 67; 192 15; 193 9; 194 5; 195 2; 
 196 34; 197 5; 198 5; 200 5; 201 22; 
 202 15; 203 35; 204 162; 205 983; 206 196; 
 207 95; 208 14; 209 3; 212 3; 214 10; 
 215 40; 217 665; 218 189; 219 1000; 220 198; 
 221 119; 222 20; 223 8; 226 6; 228 37; 
 229 141; 230 101; 231 51; 232 64; 233 25; 
 234 7; 235 3; 240 3; 242 26; 243 9; 
 244 18; 245 22; 246 13; 247 22; 248 32; 
 249 13; 250 4; 256 15; 258 122; 259 31; 
 260 384; 261 97; 262 38; 263 7; 264 2; 
 265 2; 270 17; 271 3; 272 11; 273 4; 
 274 4; 277 25; 278 10; 279 5; 284 3; 
 285 8; 286 40; 287 10; 288 4; 289 3; 
 291 27; 292 9; 293 2; 304 4; 305 55; 
 306 21; 307 25; 308 8; 309 4; 316 4; 
 319 517; 320 159; 321 78; 322 16; 323 6; 
 330 4; 331 3; 332 12; 333 15; 334 7; 
 335 5; 348 40; 349 10; 350 9; 351 3; 
 360 22; 361 7; 362 18; 363 5; 364 2; 
 375 33; 376 13; 377 6; 378 2; 422 2; 
 438 9; 439 6; 440 3; 450 12; 451 6; 
 452 4; 465 6; 466 2; 540 40; 541 20; 
 542 9; 543 3; 

Name: M000654_A200012-101-xxx_NA_748387,44_TRUE_MDN35_FAME_Cinnamic acid, 2,5-dimethoxy-, trans- (1TMS)
Synon: MST N: Cinnamic acid, 2,5-dimethoxy-, trans- (1TMS)
Synon: RI: 748387,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A200012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A200012-101-xxx_
Synon: MST SEL MASS: 265|280|249|206|176
Synon: METB: M000654_E-_preferred
Synon: METB N: 2,5-Dimethoxycinnamic acid
Synon: METB N: 2-Propenoic acid, 3-(2,5-dimethoxyphenyl)-
Synon: METB N: Cinnamic acid, 2,5-dimethoxy-
Synon: METB N: Cinnamic acid, 2,5-dimethoxy-, trans-
Synon: METB CAS: 38489-74-6
Synon: METB MAPMAN: 2,5-Dimethoxycinnamate
Synon: METB InChI: InChI=1S/C11H12O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h3-7H,1-2H3,(H,12,13)/b6-3+
Synon: METB InChIKey: JPQWWJZORKTMIZ-ZZXKWVIFSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/51e32717-f642-4357-bd35-0cfc9afe62d1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C14H20O4Si
MW: 280,392
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1606
Num Peaks: 204
 70 6; 71 6; 72 19; 76 139; 77 407; 
 78 58; 79 131; 80 11; 81 7; 82 23; 
 83 10; 84 4; 85 14; 86 13; 87 31; 
 88 56; 89 224; 90 82; 91 201; 92 71; 
 93 20; 94 9; 95 23; 96 7; 97 3; 
 98 5; 99 11; 100 4; 101 15; 102 48; 
 103 136; 104 43; 105 300; 106 31; 107 25; 
 108 8; 109 10; 110 2; 111 6; 112 1; 
 113 1; 114 1; 115 24; 116 27; 117 47; 
 118 75; 119 198; 120 50; 121 54; 122 7; 
 123 18; 124 5; 125 91; 126 6; 127 2; 
 128 2; 129 8; 130 8; 131 53; 132 35; 
 133 355; 134 42; 135 54; 136 10; 137 7; 
 138 5; 139 1; 140 1; 141 1; 142 1; 
 143 3; 144 7; 145 29; 146 20; 150 8; 
 151 29; 152 4; 153 3; 154 1; 156 0; 
 157 2; 158 1; 159 9; 160 14; 161 304; 
 162 99; 163 37; 164 11; 165 11; 166 3; 
 167 2; 168 1; 169 1; 170 0; 171 1; 
 172 1; 173 2; 174 8; 175 24; 176 419; 
 177 59; 178 9; 179 28; 180 5; 181 11; 
 182 2; 183 2; 184 1; 185 1; 186 1; 
 187 2; 188 2; 189 12; 190 12; 191 522; 
 192 73; 193 26; 194 4; 195 3; 196 1; 
 197 1; 198 0; 200 0; 201 1; 202 1; 
 203 3; 204 3; 205 23; 206 352; 207 76; 
 208 22; 209 6; 210 1; 211 0; 212 0; 
 213 0; 214 0; 215 0; 216 1; 217 1; 
 218 1; 219 9; 220 6; 221 24; 222 9; 
 223 4; 224 1; 225 0; 226 0; 231 0; 
 232 0; 233 1; 234 2; 235 15; 236 3; 
 237 2; 238 1; 239 1; 240 0; 242 0; 
 243 0; 244 0; 245 0; 246 1; 247 2; 
 248 4; 249 1000; 250 245; 251 70; 252 11; 
 253 2; 254 1; 256 0; 257 0; 258 0; 
 261 1; 262 1; 263 2; 264 2; 265 161; 
 266 33; 267 11; 268 3; 269 1; 270 1; 
 271 1; 272 1; 273 0; 274 0; 278 0; 
 279 4; 280 278; 281 60; 282 18; 283 3; 
 284 0; 285 0; 287 0; 299 0; 300 0; 
 301 0; 302 0; 315 0; 316 0; 

Name: M000847_A200013-101-xxx_NA_740002,19_TRUE_MDN35_FAME_Acrylic acid, 4-imidazole- (2TMS)
Synon: MST N: Acrylic acid, 4-imidazole- (2TMS)
Synon: RI: 740002,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A200013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A200013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000847_E-_correct
Synon: METB N: (2E)-3-(1H-imidazol-4-yl)acrylic acid
Synon: METB N: (2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid
Synon: METB N: (E)-3-(1H-imidazol-4-yl)-2-propenoic acid
Synon: METB N: 2-Propenoic acid, 3-(1H-imidazol-4-yl)-, E-
Synon: METB N: 4-Imidazoleacrylic acid
Synon: METB N: 5-Methoxy-3-indolylacetonitrile
Synon: METB N: Acrylic acid, 4-imidazole-
Synon: METB N: trans-urocanic acid
Synon: METB N: urocanic acid
Synon: METB N: Urocanic acid
Synon: METB CAS: 104-98-3
Synon: METB KEGG: C00785
Synon: METB InChI: InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
Synon: METB InChIKey: LOIYMIARKYCTBW-OWOJBTEDSA-N
Synon: METB CLASS: Acid (Imidazol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dcc60e3e-687a-43f0-ad7e-b3ea8cfbd250.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C12H22N2O2Si2
MW: 282,487
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1607
Num Peaks: 203
 70 113; 71 61; 72 147; 76 62; 77 62; 
 78 21; 79 54; 80 64; 81 337; 82 51; 
 83 63; 84 126; 85 45; 86 30; 87 19; 
 88 4; 89 16; 90 4; 91 11; 92 113; 
 93 89; 94 79; 95 58; 96 55; 97 28; 
 98 55; 99 24; 100 33; 101 12; 102 11; 
 103 21; 104 5; 105 18; 106 25; 107 22; 
 108 42; 109 41; 110 25; 111 27; 112 13; 
 113 11; 114 3; 115 11; 116 8; 117 18; 
 118 9; 119 16; 120 120; 121 75; 122 59; 
 123 30; 124 58; 125 19; 126 21; 127 7; 
 128 7; 129 6; 130 6; 131 47; 132 12; 
 133 36; 134 14; 135 200; 136 70; 137 34; 
 138 19; 139 50; 140 13; 141 8; 142 6; 
 143 8; 144 4; 145 3; 146 3; 150 44; 
 151 158; 152 134; 153 39; 154 52; 156 9; 
 157 5; 158 9; 159 2; 160 1; 161 3; 
 162 2; 163 38; 164 49; 165 524; 166 166; 
 167 59; 168 13; 169 5; 170 3; 172 1; 
 173 5; 174 1; 175 2; 176 1; 177 9; 
 178 5; 179 35; 180 414; 181 66; 182 22; 
 183 20; 184 4; 185 1; 186 1; 187 1; 
 190 0; 191 11; 192 4; 193 768; 194 181; 
 195 73; 196 16; 197 7; 198 2; 201 1; 
 203 0; 204 0; 205 2; 206 9; 207 11; 
 208 8; 209 9; 210 18; 211 7; 212 3; 
 213 4; 214 1; 215 1; 216 0; 218 0; 
 219 0; 220 0; 222 3; 223 99; 224 27; 
 225 22; 226 11; 227 3; 228 2; 231 1; 
 232 1; 234 1; 235 1; 236 3; 237 104; 
 238 37; 239 102; 240 29; 241 11; 242 3; 
 244 1; 246 0; 248 0; 249 1; 250 0; 
 251 2; 252 2; 253 21; 254 14; 255 7; 
 256 3; 257 1; 258 0; 259 0; 261 0; 
 262 0; 264 0; 265 2; 266 8; 267 1000; 
 268 253; 269 103; 270 17; 271 3; 272 1; 
 273 2; 274 2; 275 2; 276 2; 277 1; 
 278 1; 281 44; 282 395; 283 101; 284 40; 
 285 7; 286 2; 287 1; 288 1; 289 1; 
 300 0; 301 0; 302 1; 304 0; 305 0; 
 318 0; 336 0; 389 0; 

Name: M001034_A200014-101-xxx_NA_786962,94_TRUE_MDN35_FAME_Theobromine (1TMS)
Synon: MST N: Theobromine (1TMS)
Synon: RI: 786962,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A200014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A200014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001034_NA_correct
Synon: METB N: 2,6-Dihydroxy-3,7-dimethylpurine
Synon: METB N: 3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
Synon: METB N: 3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Synon: METB N: 3,7-dimethylpurine-2,6-dione
Synon: METB N: 3,7-dimethylxanthine
Synon: METB N: Theobromin
Synon: METB N: theobromine
Synon: METB N: Theobromine
Synon: METB CAS: 83-67-0
Synon: METB KEGG: C07480
Synon: METB InChI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
Synon: METB InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a01e49b2-4248-4c6f-867c-de3fd1224e2e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C10H16N4O2Si
MW: 252,346
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1608
Num Peaks: 217
 70 394; 71 34; 72 235; 76 15; 77 34; 
 78 12; 79 37; 80 26; 81 93; 82 218; 
 83 53; 84 90; 85 17; 86 66; 87 8; 
 88 3; 89 7; 90 2; 91 4; 92 7; 
 93 33; 94 64; 95 25; 96 10; 97 9; 
 98 17; 99 18; 100 310; 101 31; 102 18; 
 103 5; 104 15; 105 4; 106 6; 107 18; 
 108 81; 109 259; 110 39; 111 93; 112 15; 
 113 14; 114 8; 115 3; 116 3; 117 5; 
 118 92; 119 9; 120 18; 121 5; 122 10; 
 123 7; 124 9; 125 147; 126 21; 127 15; 
 128 3; 129 4; 130 0; 131 2; 132 2; 
 133 6; 134 7; 135 17; 136 54; 137 25; 
 138 14; 139 13; 140 6; 141 13; 142 2; 
 143 2; 145 1; 146 1; 150 7; 151 8; 
 152 30; 153 11; 154 5; 156 1; 157 0; 
 158 0; 161 11; 162 2; 163 67; 164 10; 
 165 4; 166 14; 167 7; 168 11; 170 2; 
 174 1; 175 1; 176 1; 177 9; 178 10; 
 179 12; 180 44; 181 11; 182 5; 184 1; 
 189 1; 190 0; 191 2; 192 1; 193 33; 
 194 18; 195 8; 196 12; 200 0; 202 0; 
 203 1; 204 1; 205 2; 206 1; 207 22; 
 208 6; 209 6; 210 4; 211 2; 212 1; 
 213 0; 214 1; 215 0; 216 1; 218 0; 
 219 1; 220 1; 221 9; 222 11; 223 10; 
 224 3; 226 1; 228 0; 229 1; 231 0; 
 233 2; 234 3; 235 26; 236 18; 237 1000; 
 238 176; 239 54; 240 8; 241 1; 242 1; 
 243 1; 244 2; 245 2; 246 1; 247 1; 
 248 0; 250 1; 251 41; 252 169; 253 34; 
 254 9; 255 2; 256 1; 257 1; 258 1; 
 259 1; 260 1; 268 1; 269 1; 270 1; 
 272 1; 273 1; 274 0; 275 0; 285 1; 
 287 4; 288 0; 289 0; 290 1; 300 1; 
 301 1; 302 0; 303 1; 305 0; 311 1; 
 318 0; 319 0; 321 0; 331 0; 335 0; 
 338 0; 340 1; 351 0; 355 0; 369 0; 
 370 0; 371 0; 389 0; 390 0; 393 0; 
 405 0; 409 0; 419 1; 427 0; 441 0; 
 446 0; 458 0; 473 1; 489 0; 492 0; 
 503 0; 505 0; 507 0; 533 1; 539 0; 
 541 0; 556 1; 558 1; 560 0; 568 0; 
 573 0; 575 0; 

Name: M000000_A200017-101-xxx_NA_695895,81_PRED_MDN35_FAME_D200302
Synon: MST N: D200302
Synon: RI: 695895,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A200017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A200017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/78f601e6-ca8f-410e-a616-82d1263f7539.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1609
Num Peaks: 113
 70 13; 71 21; 72 57; 76 51; 77 52; 
 79 8; 81 11; 83 15; 84 9; 85 21; 
 86 4; 87 18; 88 6; 89 35; 91 3; 
 95 5; 97 4; 99 23; 100 3; 101 88; 
 102 25; 103 181; 104 15; 105 14; 109 3; 
 111 12; 113 14; 115 20; 116 68; 117 101; 
 118 12; 119 53; 120 5; 127 9; 129 166; 
 130 26; 131 90; 132 30; 133 186; 134 23; 
 135 16; 141 7; 142 13; 143 151; 144 20; 
 145 21; 146 4; 150 8; 151 6; 155 6; 
 156 4; 157 20; 159 6; 161 6; 163 4; 
 169 59; 170 8; 171 13; 172 6; 173 7; 
 175 56; 176 7; 177 11; 183 5; 185 5; 
 189 124; 190 29; 191 190; 192 33; 193 16; 
 199 3; 201 3; 203 17; 204 1000; 205 198; 
 206 86; 207 24; 215 8; 216 10; 217 626; 
 218 130; 219 58; 220 8; 221 28; 222 5; 
 231 16; 232 10; 233 47; 234 11; 235 4; 
 243 15; 244 3; 245 13; 257 13; 273 3; 
 285 4; 291 14; 292 79; 293 20; 294 9; 
 305 88; 306 28; 307 12; 317 3; 331 10; 
 332 3; 333 4; 335 4; 359 9; 361 4; 
 421 4; 449 9; 450 4; 

Name: M000000_A200018-101-xxx_NA_698055,12_PRED_MDN35_FAME_D200830
Synon: MST N: D200830
Synon: RI: 698055,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A200018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A200018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6b217e47-370b-47de-b280-fd083dd6b5e9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1610
Num Peaks: 51
 71 6; 72 20; 76 9; 77 14; 78 5; 
 79 3; 80 4; 82 4; 85 12; 86 9; 
 89 118; 90 3; 91 10; 99 5; 100 16; 
 101 54; 102 8; 103 50; 105 36; 114 16; 
 115 8; 116 8; 117 89; 119 8; 127 3; 
 129 352; 130 41; 131 38; 133 85; 143 30; 
 145 9; 153 3; 157 180; 158 25; 160 284; 
 161 26; 162 3; 186 3; 187 1000; 188 129; 
 189 67; 193 21; 203 3; 204 34; 212 3; 
 217 237; 218 38; 219 5; 291 6; 301 133; 
 302 15; 

Name: M000000_A200019-101-xxx_NA_695571,44_PRED_MDN35_FAME_Unknown#sst-cgl-089
Synon: MST N: Unknown#sst-cgl-089
Synon: RI: 695571,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A200019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A200019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3c318006-09de-4330-9b23-5f28ef2457da.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1611
Num Peaks: 42
 80 30; 81 16; 82 57; 83 137; 84 19; 
 92 16; 94 26; 95 97; 97 23; 107 25; 
 108 11; 109 109; 110 12; 122 22; 124 9; 
 129 120; 130 16; 134 18; 139 11; 145 35; 
 151 426; 152 53; 179 11; 185 41; 211 14; 
 212 48; 213 15; 225 13; 227 19; 240 132; 
 241 21; 253 39; 269 1000; 270 192; 271 50; 
 297 28; 330 81; 331 25; 332 8; 343 17; 
 371 113; 372 30; 

Name: M000093_A201001-101-xxx_NA_642001,06_TRUE_MDN35_FAME_Saccharic acid (6TMS)
Synon: MST N: Saccharic acid (6TMS)
Synon: RI: 642001,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A201001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A201001-101-xxx_
Synon: MST SEL MASS: 333|292|373|423|305
Synon: METB: M000093_D-_preferred
Synon: METB N: (2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
Synon: METB N: D-glucaric acid
Synon: METB N: D-Glucosaccharic acid
Synon: METB N: d-Saccharic acid
Synon: METB N: D-Saccharic acid calcium salt tetrahydrate
Synon: METB N: Glucaric acid
Synon: METB N: Glucosaccharic acid
Synon: METB N: L-Gularic acid
Synon: METB N: saccharic acid
Synon: METB N: Saccharic acid
Synon: METB CAS: 87-73-0
Synon: METB KEGG: C00767
Synon: METB MAPMAN: saccharate
Synon: METB InChI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
Synon: METB InChIKey: DSLZVSRJTYRBFB-LLEIAEIESA-N
Synon: METB CLASS: Acid (Hexaric)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c98be9bb-ceb5-4886-aa9d-1f8f274a2cef.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H58O8Si6
MW: 643,226
CAS#: NA
Comment: consensus spectrum of 15 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1613
Num Peaks: 129
 70 13; 71 22; 76 18; 83 19; 85 24; 
 87 19; 89 24; 99 27; 101 40; 102 99; 
 103 134; 104 19; 105 15; 111 10; 113 17; 
 115 25; 116 17; 117 67; 118 9; 119 24; 
 127 20; 129 89; 130 63; 131 121; 132 21; 
 133 221; 134 33; 135 25; 141 10; 143 295; 
 144 39; 145 29; 150 18; 151 11; 157 15; 
 159 12; 161 11; 163 17; 169 10; 171 96; 
 172 16; 173 16; 175 23; 177 12; 183 12; 
 187 7; 189 239; 190 56; 191 100; 192 19; 
 193 13; 201 13; 203 15; 204 86; 205 41; 
 206 13; 207 48; 208 12; 209 7; 211 7; 
 215 14; 217 183; 218 36; 219 114; 220 29; 
 221 151; 222 34; 223 20; 229 23; 230 9; 
 231 26; 232 8; 245 39; 246 11; 247 7; 
 257 21; 258 7; 261 6; 263 7; 265 6; 
 273 6; 277 102; 278 32; 279 18; 291 35; 
 292 496; 293 149; 294 73; 295 15; 303 7; 
 305 184; 306 57; 307 29; 308 8; 318 7; 
 319 9; 321 12; 331 11; 333 1000; 334 356; 
 335 183; 336 39; 337 10; 345 31; 346 10; 
 347 8; 373 72; 374 24; 375 13; 379 17; 
 380 8; 393 22; 394 10; 395 7; 419 34; 
 420 15; 421 9; 423 57; 424 23; 425 14; 
 435 34; 436 16; 437 10; 447 34; 448 14; 
 449 9; 493 7; 509 14; 510 9; 

Name: M000000_A201002-101-xxx_NA_696374_PRED_MDN35_FAME_NA201002 (classified unknown)
Synon: MST N: NA201002 (classified unknown)
Synon: RI: 696374
Synon: RI MDN35 FAME: PRED
Synon: MST: A201002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A201002-101-xxx_
Synon: MST SEL MASS: 333|292|217|423|305
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fad93df1-6733-489e-be55-bb53dbcd1952.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H60O7Si6
MW: 629,242
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1614
Num Peaks: 27
 101 125; 103 857; 117 486; 129 446; 131 256; 
 133 442; 143 295; 157 168; 189 350; 191 174; 
 204 589; 205 570; 206 126; 207 118; 217 1000; 
 218 192; 221 177; 277 109; 292 571; 293 169; 
 305 333; 307 98; 319 363; 320 101; 333 542; 
 334 171; 359 91; 

Name: M000000_A201004-101-xxx_NA_693111,94_PRED_MDN35_FAME_NA201004 (classified unknown)
Synon: MST N: NA201004 (classified unknown)
Synon: RI: 693111,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A201004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A201004-101-xxx_
Synon: MST SEL MASS: 297|209|267|397|487
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cef86e55-1bbc-41de-b10a-620e717ea30b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H46O5Si4
MW: 502,940
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1615
Num Peaks: 92
 70 7; 71 9; 72 23; 76 14; 77 25; 
 78 3; 79 6; 82 2; 83 6; 84 3; 
 85 2; 88 4; 89 38; 90 5; 91 16; 
 99 2; 101 20; 102 5; 103 79; 104 14; 
 105 17; 115 11; 117 67; 118 6; 119 11; 
 129 6; 131 19; 132 5; 133 43; 134 6; 
 135 10; 136 3; 137 6; 145 3; 150 4; 
 161 10; 162 5; 163 12; 164 3; 165 10; 
 175 6; 177 11; 178 4; 179 24; 180 4; 
 181 3; 189 5; 191 7; 192 15; 193 51; 
 194 45; 195 13; 196 3; 203 3; 204 5; 
 205 10; 206 7; 207 12; 208 5; 209 100; 
 210 16; 219 4; 221 5; 222 3; 223 47; 
 224 9; 225 8; 235 5; 237 6; 251 9; 
 252 4; 253 4; 265 12; 266 5; 267 32; 
 268 8; 269 2; 280 14; 281 9; 282 3; 
 295 6; 296 18; 297 1000; 298 264; 299 107; 
 300 14; 301 2; 310 6; 323 9; 324 2; 
 397 4; 488 2; 

Name: M001223_A201005-101-xxx_NA_691699,62_PRED_MDN35_FAME_1,2,3-Propanetriol, 1-(4-hydroxy-3-methoxyphenyl)- (4TMS)
Synon: MST N: 1,2,3-Propanetriol, 1-(4-hydroxy-3-methoxyphenyl)- (4TMS)
Synon: RI: 691699,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A201005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A201005-101-xxx_
Synon: MST SEL MASS: 297|209|267|397|487
Synon: METB: M001223_NA_correct
Synon: METB N: 1-(3-methoxy-4-hydroxyphenyl)-1,2,3-propanetriol
Synon: METB N: 1-(4-hydroxy-3-methoxyphenyl)-1,2,3-propanetriol
Synon: METB N: 1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol
Synon: METB N: 1,2,3-Propanetriol, 1-(4-hydroxy-3-methoxyphenyl)-
Synon: METB N: 3-(4-hydroxy-3-methoxyphenyl)-1,2,3-propanetriol
Synon: METB N: 4-(1,2,3-trihydroxypropyl)-2-methoxyphenol
Synon: METB N: alpha-Guaiacylglycerol
Synon: METB N: guaiacylglycerol
Synon: METB InChI: InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3
Synon: METB InChIKey: LSKFUSLVUZISST-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/23cdc828-9f40-4484-85d2-05464bdd3839.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H46O5Si4
MW: 502,940
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1616
Num Peaks: 48
 89 27; 91 9; 103 44; 117 43; 119 9; 
 131 23; 133 45; 135 10; 163 9; 175 6; 
 177 11; 179 18; 191 9; 192 16; 193 41; 
 194 43; 195 10; 204 6; 205 12; 206 6; 
 207 16; 209 96; 210 16; 211 3; 220 3; 
 223 41; 224 9; 235 5; 237 6; 251 9; 
 252 5; 253 4; 265 10; 267 35; 268 8; 
 280 12; 281 9; 295 4; 297 1000; 298 232; 
 299 88; 300 16; 310 6; 323 10; 324 3; 
 397 5; 487 7; 488 3; 

Name: M000000_A201006-101-xxx_NA_696079,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 696079,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A201006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A201006-101-xxx_
Synon: MST SEL MASS: 206|116|133|244|365
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/28b54484-08e9-4bd9-84f6-4a1442111c74.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1617
Num Peaks: 40
 89 375; 101 89; 103 112; 105 45; 113 45; 
 114 45; 116 397; 117 201; 118 45; 129 67; 
 130 45; 131 45; 133 1000; 134 89; 135 67; 
 143 67; 144 67; 146 45; 160 45; 161 45; 
 172 241; 173 45; 174 67; 189 67; 190 67; 
 191 241; 202 45; 205 89; 206 598; 214 45; 
 216 112; 228 22; 244 89; 257 22; 275 67; 
 292 22; 313 22; 365 89; 366 22; 377 67; 

Name: M000000_A201011-101-xxx_NA_696156,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 696156,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A201011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A201011-101-xxx_
Synon: MST SEL MASS: 333|292|217|423|305
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f79183c0-9edd-45e9-b653-fabceb089de3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1618
Num Peaks: 44
 103 604; 117 183; 129 244; 131 91; 133 122; 
 143 91; 189 213; 190 61; 191 183; 192 61; 
 204 244; 205 543; 206 91; 207 91; 217 1000; 
 218 152; 219 122; 221 91; 229 91; 243 61; 
 265 61; 277 244; 278 61; 291 91; 292 756; 
 293 213; 294 122; 305 726; 306 213; 307 244; 
 318 152; 319 695; 320 152; 321 152; 333 756; 
 334 244; 335 91; 359 122; 395 30; 423 91; 
 433 122; 434 61; 435 91; 436 30; 

Name: M000755_A201012-101-xxx_NA_697185,44_PRED_MDN35_FAME_Hexadecanoic acid methyl ester, 9,10-(Z)-methylene-
Synon: MST N: Hexadecanoic acid methyl ester, 9,10-(Z)-methylene-
Synon: RI: 697185,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A201012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A201012-101-xxx_
Synon: MST SEL MASS: 250|208|69|74|87
Synon: METB: M000755_EZ-_preferred
Synon: METB N: cis9
Synon: METB N: cis9_10methyleneC16MeO
Synon: METB N: cis9_10methyleneC18MeO
Synon: METB N: Hexadecanoic acid methyl ester, 9,10-(Z)-methylene-
Synon: METB N: Octadecanoic acid methyl ester, 9,10-(Z)-methylene-
Synon: METB N: Sterculic acid methyl ester, dihydro-
Synon: METB CAS: 10152-61-1
Synon: METB InChI: InChI=1S/C18H34O2/c1-3-4-5-9-12-16-15-17(16)13-10-7-6-8-11-14-18(19)20-2/h16-17H,3-15H2,1-2H3
Synon: METB InChIKey: LQYIDOFTTFCXEO-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9e3a6ed0-3083-4c82-b6b0-46a0fb043ff8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H34O2
MW: 282,462
CAS#: 3971-54-8
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1619
Num Peaks: 92
 70 488; 71 201; 72 24; 78 18; 79 165; 
 80 80; 81 558; 82 396; 83 1000; 84 752; 
 85 164; 87 780; 88 78; 91 47; 93 117; 
 94 122; 95 493; 96 877; 97 956; 98 615; 
 99 91; 100 19; 101 162; 102 16; 105 33; 
 107 82; 108 81; 109 298; 110 499; 111 501; 
 112 157; 113 84; 114 89; 115 141; 116 27; 
 119 85; 120 32; 121 158; 122 48; 123 402; 
 124 264; 125 276; 126 60; 127 88; 128 104; 
 129 99; 130 30; 133 80; 134 78; 135 213; 
 136 52; 137 250; 138 318; 139 337; 140 51; 
 141 153; 142 30; 143 114; 150 40; 151 143; 
 152 233; 153 178; 154 19; 155 62; 157 30; 
 161 49; 163 32; 165 88; 166 251; 167 60; 
 169 36; 171 28; 175 29; 176 9; 179 52; 
 180 54; 181 17; 183 14; 185 34; 186 11; 
 193 37; 194 25; 199 19; 206 89; 207 80; 
 208 270; 209 55; 221 50; 232 32; 233 38; 
 250 324; 251 153; 

Name: M000445_A201013-101-xxx_NA_638496,12_TRUE_MDN35_FAME_Pyridine-2,6-dicarboxylic acid (2TMS)
Synon: MST N: Pyridine-2,6-dicarboxylic acid (2TMS)
Synon: RI: 638496,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A201013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A201013-101-xxx_
Synon: MST SEL MASS: 296|252|240|208|311
Synon: METB: M000445_NA_preferred
Synon: METB N: 2,6-dicarboxypyridine
Synon: METB N: 2,6-Dipicolinic acid
Synon: METB N: 2,6-pyridinedicarboxylic acid
Synon: METB N: 2,6-Pyridinedicarboxylic acid
Synon: METB N: dipicolinic acid
Synon: METB N: Dipicolinic acid
Synon: METB N: pyridine-2,6-dicarboxylic acid
Synon: METB N: Pyridine-2,6-dicarboxylic acid
Synon: METB CAS: 499-83-2
Synon: METB KEGG: C03722
Synon: METB InChI: InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
Synon: METB InChIKey: WJJMNDUMQPNECX-UHFFFAOYSA-N
Synon: METB CLASS: Acid (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4e9a8c3b-9a7e-4405-9a2a-141d3e62feb6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C13H21NO4Si2
MW: 311,482
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1620
Num Peaks: 243
 70 39; 71 38; 72 96; 76 156; 77 311; 
 78 352; 79 56; 80 23; 81 18; 82 20; 
 83 85; 84 82; 85 50; 86 38; 87 32; 
 88 8; 89 27; 90 24; 91 306; 92 243; 
 93 74; 94 39; 95 27; 96 14; 97 21; 
 98 10; 99 10; 100 8; 101 11; 102 24; 
 103 71; 104 121; 105 82; 106 128; 107 64; 
 108 67; 109 38; 110 14; 111 5; 112 4; 
 113 13; 114 3; 115 48; 116 11; 117 54; 
 118 25; 119 163; 120 281; 121 37; 122 35; 
 123 14; 124 8; 125 3; 126 3; 127 34; 
 128 16; 129 5; 130 5; 131 93; 132 41; 
 133 253; 134 80; 135 60; 136 358; 137 48; 
 138 20; 139 3; 140 5; 141 35; 142 6; 
 143 6; 144 13; 145 4; 146 8; 150 334; 
 151 66; 152 39; 153 6; 154 3; 155 2; 
 156 2; 157 5; 158 10; 159 3; 160 10; 
 161 6; 162 10; 163 32; 164 184; 165 61; 
 166 120; 167 22; 168 13; 169 4; 170 2; 
 171 2; 172 2; 173 2; 174 3; 175 1; 
 176 7; 177 11; 178 55; 179 22; 180 28; 
 181 8; 182 8; 183 4; 184 3; 185 1; 
 186 1; 187 1; 188 2; 189 1; 190 2; 
 191 4; 192 14; 193 137; 194 72; 195 18; 
 196 16; 197 4; 198 2; 199 1; 200 1; 
 201 1; 202 1; 203 1; 204 1; 205 1; 
 206 8; 207 6; 208 290; 209 93; 210 57; 
 211 12; 212 4; 213 1; 214 1; 215 1; 
 216 1; 217 1; 218 3; 219 2; 220 3; 
 221 18; 222 16; 223 8; 224 42; 225 11; 
 226 5; 227 1; 228 1; 229 0; 230 0; 
 231 0; 232 3; 233 1; 234 5; 235 3; 
 236 20; 237 19; 238 69; 239 24; 240 198; 
 241 50; 242 21; 243 4; 244 1; 245 1; 
 246 1; 247 1; 248 1; 249 1; 250 14; 
 251 14; 252 395; 253 112; 254 77; 255 20; 
 256 6; 257 2; 258 1; 259 1; 260 1; 
 261 0; 262 0; 263 0; 264 1; 265 9; 
 266 21; 267 58; 268 26; 269 9; 270 3; 
 271 2; 272 2; 273 1; 274 2; 275 2; 
 276 2; 277 1; 278 2; 279 1; 280 3; 
 281 3; 282 12; 283 12; 284 6; 285 2; 
 286 1; 287 1; 288 0; 289 0; 290 0; 
 293 0; 294 3; 295 33; 296 1000; 297 249; 
 298 103; 299 17; 300 3; 301 1; 302 1; 
 303 0; 304 0; 310 3; 311 9; 312 2; 
 313 1; 314 0; 315 0; 316 0; 317 0; 
 318 0; 319 0; 333 0; 334 0; 335 0; 
 409 0; 427 0; 446 0; 

Name: M000000_A201014-101-xxx_NA_743831,25_TRUE_MDN35_FAME_Xanthine (3TMS)
Synon: MST N: Xanthine (3TMS)
Synon: RI: 743831,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A201014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A201014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0dc3834b-713b-4469-a4f0-abaf445d433e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C14H28N4O2Si3
MW: 368,655
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1621
Num Peaks: 188
 70 66; 71 23; 76 20; 77 13; 78 7; 
 79 13; 80 7; 81 7; 82 7; 83 3; 
 84 113; 85 37; 86 40; 87 20; 88 7; 
 89 7; 90 3; 91 3; 92 3; 93 3; 
 94 3; 95 13; 96 7; 97 7; 98 30; 
 99 20; 100 249; 101 33; 102 20; 103 23; 
 104 3; 105 17; 106 3; 107 3; 108 3; 
 109 3; 110 10; 111 27; 112 10; 113 17; 
 114 10; 115 30; 116 10; 117 53; 118 10; 
 119 13; 120 3; 122 3; 123 7; 124 10; 
 125 13; 126 13; 127 7; 128 23; 129 10; 
 131 266; 132 50; 133 106; 134 17; 135 13; 
 136 3; 137 7; 138 7; 139 13; 140 3; 
 141 17; 142 20; 143 13; 144 20; 145 7; 
 150 10; 151 7; 152 10; 153 10; 154 7; 
 155 7; 156 13; 157 23; 158 173; 159 30; 
 160 17; 161 3; 164 7; 165 3; 166 7; 
 167 10; 168 3; 169 27; 170 10; 171 27; 
 172 33; 173 17; 174 33; 175 3; 176 3; 
 178 3; 179 3; 180 7; 181 20; 182 10; 
 183 13; 184 13; 185 7; 186 3; 188 3; 
 189 3; 191 3; 192 3; 193 3; 195 3; 
 196 10; 197 10; 198 10; 199 7; 200 3; 
 205 7; 206 10; 207 10; 208 10; 209 7; 
 210 10; 211 10; 212 3; 216 3; 220 3; 
 221 23; 222 13; 223 17; 224 10; 225 7; 
 226 3; 227 3; 235 7; 236 23; 237 13; 
 238 66; 239 17; 240 7; 241 3; 249 7; 
 250 3; 251 10; 252 20; 253 10; 254 7; 
 255 3; 263 13; 264 3; 265 120; 266 27; 
 267 13; 268 7; 269 10; 270 3; 277 3; 
 278 53; 279 196; 280 80; 281 40; 282 10; 
 283 3; 293 3; 294 282; 295 113; 296 47; 
 297 13; 309 3; 310 3; 311 10; 312 3; 
 326 27; 327 10; 328 7; 337 17; 338 3; 
 339 3; 340 3; 353 1000; 354 296; 355 159; 
 356 30; 357 7; 367 13; 368 399; 369 130; 
 370 63; 371 13; 372 3; 

Name: M000000_A201016-101-xxx_NA_700874,5_PRED_MDN35_FAME_NA_236_151_109_95
Synon: MST N: NA_236_151_109_95
Synon: RI: 700874,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A201016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A201016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f4c22e98-e5bc-42ee-8b1b-608cda76b952.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1622
Num Peaks: 221
 70 144; 71 668; 72 60; 76 17; 77 305; 
 78 50; 79 506; 80 112; 81 846; 82 226; 
 83 356; 84 220; 85 124; 86 53; 87 56; 
 88 13; 89 10; 90 8; 91 303; 92 63; 
 93 618; 94 239; 95 1000; 96 225; 97 302; 
 98 79; 99 144; 100 48; 101 24; 102 4; 
 103 22; 104 20; 105 315; 106 60; 107 376; 
 108 172; 109 745; 110 867; 111 625; 112 130; 
 113 52; 114 20; 115 28; 116 5; 117 40; 
 118 17; 119 197; 120 64; 121 311; 122 506; 
 123 649; 124 235; 125 108; 126 35; 127 25; 
 128 14; 129 24; 130 24; 131 40; 132 65; 
 133 204; 134 38; 135 282; 136 78; 137 334; 
 138 182; 139 175; 140 32; 141 36; 142 11; 
 143 25; 144 20; 145 96; 146 29; 150 218; 
 151 945; 152 233; 153 50; 154 10; 155 5; 
 156 8; 157 21; 158 10; 159 22; 160 18; 
 161 76; 162 262; 163 545; 164 58; 165 441; 
 166 251; 167 48; 168 19; 169 42; 170 23; 
 171 10; 172 9; 173 9; 174 6; 175 83; 
 176 16; 177 72; 178 432; 179 528; 180 682; 
 181 137; 182 27; 183 23; 184 44; 185 11; 
 186 4; 187 4; 188 4; 189 25; 190 40; 
 191 30; 192 32; 193 275; 194 53; 195 17; 
 196 92; 197 52; 198 6; 199 7; 200 6; 
 201 3; 202 5; 203 19; 204 46; 205 10; 
 207 22; 208 178; 209 37; 210 12; 211 10; 
 212 5; 215 5; 220 2; 221 82; 222 9; 
 225 4; 226 5; 230 2; 231 0; 232 12; 
 234 4; 235 12; 236 565; 237 84; 239 3; 
 241 2; 245 0; 248 0; 250 12; 254 4; 
 256 1; 257 1; 259 0; 262 1; 268 1; 
 277 0; 279 1; 280 1; 285 0; 300 0; 
 301 0; 308 2; 311 1; 322 0; 326 0; 
 334 1; 347 0; 360 0; 363 0; 365 0; 
 366 1; 368 1; 369 1; 371 0; 383 0; 
 384 0; 386 2; 395 0; 397 0; 406 0; 
 408 1; 411 0; 413 0; 418 1; 424 2; 
 429 0; 431 0; 433 0; 437 0; 444 0; 
 451 0; 453 1; 459 1; 461 1; 467 1; 
 471 1; 476 2; 483 0; 490 1; 492 1; 
 501 1; 509 0; 517 1; 519 1; 522 0; 
 524 2; 527 0; 537 2; 543 1; 550 0; 
 552 1; 556 1; 558 1; 569 0; 585 1; 
 598 0; 

Name: M000545_A202001-101-xxx_NA_703311,62_PRED_MDN35_FAME_Hexadecenoic acid, n- (1TMS)
Synon: MST N: Hexadecenoic acid, n- (1TMS)
Synon: RI: 703311,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A202001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A202001-101-xxx_
Synon: MST SEL MASS: 311|326|117|129|145
Synon: METB: M000545_n-_preferred
Synon: METB N: (2E)-hexadec-2-enoic acid
Synon: METB N: (2E)-hexadecenoic acid
Synon: METB N: (E)-2-hexadecenoic acid
Synon: METB N: (E)-hexadec-2-enoic acid
Synon: METB N: 2-palmitoleic acid
Synon: METB N: 2-trans-hexadecenoic acid
Synon: METB N: Gaidic acid
Synon: METB N: Hexadecenoic acid
Synon: METB N: Hexadecenoic acid, n-
Synon: METB N: t-16:1D2
Synon: METB N: t-2-hexadecenoic acid
Synon: METB N: trans-2-hexadecenoic acid
Synon: METB N: trans-Delta(2)-hexadecenoic acid
Synon: METB N: trans-hexadec-2-enoic acid
Synon: METB InChI: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+
Synon: METB InChIKey: ZVRMGCSSSYZGSM-CCEZHUSRSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7741d18a-4571-4eb8-ab1f-483cf0b1590c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H38O2Si
MW: 326,590
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1624
Num Peaks: 116
 70 55; 71 58; 76 80; 77 80; 78 27; 
 79 131; 80 53; 81 207; 82 114; 83 139; 
 84 225; 85 99; 86 23; 87 19; 88 15; 
 89 31; 90 6; 91 55; 92 18; 93 83; 
 94 37; 95 171; 96 218; 97 135; 98 150; 
 99 48; 100 8; 101 35; 102 11; 105 38; 
 106 13; 107 36; 108 31; 109 85; 110 92; 
 111 54; 112 37; 113 16; 115 16; 117 1000; 
 118 95; 119 72; 121 39; 123 72; 124 40; 
 127 9; 129 511; 130 70; 131 91; 132 116; 
 133 49; 134 28; 135 28; 136 15; 137 52; 
 138 34; 139 18; 140 7; 141 26; 142 10; 
 145 211; 151 33; 152 80; 153 25; 155 67; 
 156 16; 158 10; 159 35; 160 14; 161 16; 
 162 8; 164 5; 165 19; 166 16; 167 10; 
 170 12; 171 37; 173 16; 180 9; 181 7; 
 183 19; 184 6; 185 71; 186 19; 187 14; 
 188 9; 194 75; 195 19; 197 9; 199 66; 
 200 12; 201 17; 211 21; 225 10; 227 19; 
 228 7; 236 41; 237 9; 252 6; 264 4; 
 268 7; 281 7; 286 12; 297 6; 300 8; 
 309 4; 311 260; 312 68; 314 10; 325 4; 
 326 19; 327 11; 364 6; 371 8; 380 3; 
 401 3; 

Name: M000000_A202004-101-xxx_NA_698799,06_PRED_MDN35_FAME_similar to Inositol (6TMS)
Synon: MST N: similar to Inositol (6TMS)
Synon: RI: 698799,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A202004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A202004-101-xxx_
Synon: MST SEL MASS: 318|305|191|217|265
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7ea76895-67f0-4353-9087-42b96445a09e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H60O6Si6
MW: 613,243
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1625
Num Peaks: 18
 103 203; 129 371; 143 96; 177 32; 191 562; 
 192 76; 205 44; 217 1000; 218 179; 219 60; 
 221 96; 265 163; 266 48; 305 434; 306 124; 
 307 32; 318 382; 319 127; 

Name: M000223_A202005-101-xxx_NA_790709,62_TRUE_MDN35_FAME_Cinnamaldehyde, 3,5-dimethoxy-4-hydroxy-, trans- (1MEOX) (1TMS) BP
Synon: MST N: Cinnamaldehyde, 3,5-dimethoxy-4-hydroxy-, trans- (1MEOX) (1TMS) BP
Synon: RI: 790709,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A202005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A202005-101-xxx_
Synon: MST SEL MASS: 174|248|309|146|278
Synon: METB: M000223_E-_preferred
Synon: METB N: (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylaldehyde
Synon: METB N: (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
Synon: METB N: (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal
Synon: METB N: 2-Propen-1-al, 3-(4-hydroxy-3,5-dimethoxyphenyl)-
Synon: METB N: Cinnamaldehyde, 3,5-dimethoxy-4-hydroxy-
Synon: METB N: Sinapaldehyde
Synon: METB N: Sinapinaldehyde
Synon: METB N: Sinapinaldehyde;trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde
Synon: METB N: sinapoyl aldehyde
Synon: METB N: sinapyl aldehyde
Synon: METB N: trans-3,5-dimethoxy-4-Hydroxycinnam-aldehyde
Synon: METB N: trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde
Synon: METB N: trans-3,5-Dimethoxy-4-Hydroxy-Cinnamaldehyde
Synon: METB N: trans-3,5-Dimethoxy-alpha-hydroxy-cinnamaldehyde
Synon: METB CAS: 4206-58-0
Synon: METB KEGG: C05610
Synon: METB MAPMAN: trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde
Synon: METB InChI: InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
Synon: METB InChIKey: CDICDSOGTRCHMG-ONEGZZNKSA-N
Synon: METB CLASS: Aldehyde (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6be23463-eacf-49ef-9110-3a4391015e48.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C15H23NO4Si
MW: 309,433
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1626
Num Peaks: 173
 70 21; 71 15; 72 25; 76 83; 77 84; 
 78 31; 79 30; 80 10; 81 11; 82 7; 
 83 27; 84 15; 85 17; 86 10; 87 13; 
 88 31; 89 155; 90 74; 91 130; 92 33; 
 93 18; 94 11; 95 23; 96 16; 97 5; 
 98 4; 99 37; 100 9; 101 23; 102 55; 
 103 74; 104 41; 105 35; 106 18; 107 17; 
 108 8; 109 31; 110 15; 111 5; 113 3; 
 114 9; 115 36; 116 70; 117 110; 118 173; 
 119 65; 120 24; 121 26; 122 8; 123 10; 
 124 21; 125 3; 126 2; 127 5; 128 40; 
 129 18; 130 49; 131 40; 132 39; 133 32; 
 134 25; 135 35; 136 12; 137 16; 139 12; 
 140 6; 141 3; 142 11; 143 9; 144 56; 
 145 24; 146 659; 150 12; 151 14; 152 5; 
 153 3; 154 2; 156 6; 157 7; 158 14; 
 159 20; 160 24; 161 30; 162 33; 163 23; 
 164 7; 165 9; 166 6; 167 4; 170 2; 
 171 2; 172 18; 173 15; 174 1000; 175 131; 
 176 50; 177 38; 178 14; 179 13; 180 5; 
 181 4; 185 3; 186 13; 187 24; 188 27; 
 189 20; 190 31; 191 27; 192 10; 193 9; 
 194 3; 195 4; 196 1; 199 2; 200 6; 
 201 6; 202 45; 203 28; 204 130; 205 73; 
 206 32; 207 8; 209 5; 212 2; 214 2; 
 215 3; 216 14; 217 69; 218 65; 219 31; 
 220 56; 221 18; 222 9; 223 4; 228 6; 
 230 12; 231 13; 232 100; 233 130; 234 37; 
 235 23; 236 29; 237 6; 244 5; 245 3; 
 246 31; 247 481; 248 421; 249 92; 250 33; 
 251 9; 252 3; 253 1; 254 1; 260 3; 
 261 2; 262 120; 263 29; 264 9; 265 2; 
 266 1; 268 1; 276 7; 277 94; 278 102; 
 279 30; 280 8; 294 48; 295 9; 296 2; 
 309 161; 310 35; 311 10; 

Name: M000000_A202006-101-xxx_NA_701535_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 701535
Synon: RI MDN35 FAME: PRED
Synon: MST: A202006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A202006-101-xxx_
Synon: MST SEL MASS: 361|393|217|243|331
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/319464db-9237-461b-995c-a6cbbf5672b4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1627
Num Peaks: 38
 79 302; 89 101; 100 352; 101 101; 103 548; 
 105 101; 117 352; 119 101; 127 101; 129 452; 
 131 201; 133 251; 142 101; 143 101; 155 201; 
 156 101; 157 101; 162 151; 169 352; 189 201; 
 191 201; 204 598; 205 201; 217 1000; 218 251; 
 219 101; 229 101; 231 151; 243 302; 244 50; 
 271 201; 305 50; 319 101; 331 101; 361 849; 
 362 251; 363 101; 393 50; 

Name: M000000_A202007-101-xxx_NA_702782,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 702782,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A202007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A202007-101-xxx_
Synon: MST SEL MASS: 185|539|318|155|359
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/26aab6e4-2347-48c8-b552-729422ad7525.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1628
Num Peaks: 39
 89 101; 100 101; 103 235; 117 168; 129 235; 
 131 101; 133 201; 143 67; 155 430; 156 101; 
 167 67; 174 67; 185 866; 186 134; 189 101; 
 191 336; 204 765; 205 201; 206 67; 207 101; 
 217 1000; 218 268; 219 134; 221 67; 242 268; 
 243 101; 257 67; 258 67; 286 67; 293 67; 
 305 235; 306 67; 318 302; 319 168; 320 67; 
 353 67; 359 101; 539 101; 540 34; 

Name: M000653_A202009-101-xxx_NA_702005_PRED_MDN35_FAME_But-3-enoic acid, 2-amino-4-(2-aminoethoxy)-, (S)-trans- (4TMS)
Synon: MST N: But-3-enoic acid, 2-amino-4-(2-aminoethoxy)-, (S)-trans- (4TMS)
Synon: RI: 702005
Synon: RI MDN35 FAME: PRED
Synon: MST: A202009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A202009-101-xxx_
Synon: MST SEL MASS: 188|216|100|331|433
Synon: METB: M000653_L-, E-_preferred
Synon: METB N: alpha-(2-Aminoethoxyvinyl)glycine
Synon: METB N: But-3-enoic acid, 2-amino-4-(2-aminoethoxy)-
Synon: METB N: But-3-enoic acid, 2-amino-4-(2-aminoethoxy)-,
Synon: METB InChI: InChI=1S/C6H12N2O3/c7-2-4-11-3-1-5(8)6(9)10/h1,3,5H,2,4,7-8H2,(H,9,10)/b3-1+
Synon: METB InChIKey: USGUVNUTPWXWBA-HNQUOIGGSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9391e696-0c1b-4356-843e-cfa0f61cfb11.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H44N2O3Si4
MW: 448,896
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1629
Num Peaks: 114
 70 23; 71 11; 72 37; 76 10; 77 8; 
 78 2; 79 3; 80 5; 81 2; 82 23; 
 83 11; 84 13; 85 18; 86 141; 87 21; 
 88 8; 89 5; 96 3; 97 5; 98 15; 
 99 13; 100 537; 101 61; 102 37; 103 18; 
 104 3; 105 2; 108 2; 110 16; 111 5; 
 112 34; 113 18; 114 76; 115 24; 116 34; 
 117 21; 118 5; 119 6; 124 2; 126 19; 
 127 5; 128 74; 129 21; 130 118; 131 49; 
 132 29; 133 40; 134 6; 135 3; 139 2; 
 140 3; 141 5; 142 18; 143 5; 144 15; 
 145 3; 146 28; 150 2; 152 2; 154 6; 
 155 2; 156 13; 157 5; 158 8; 159 3; 
 160 3; 170 3; 172 31; 173 6; 174 141; 
 175 26; 176 11; 177 2; 184 2; 186 6; 
 187 3; 188 1000; 189 207; 190 99; 191 15; 
 192 3; 198 3; 199 2; 200 34; 201 6; 
 202 8; 203 3; 204 2; 205 2; 214 3; 
 215 2; 216 285; 217 63; 218 55; 219 8; 
 220 3; 221 2; 227 2; 228 2; 229 2; 
 230 2; 244 13; 245 3; 246 2; 290 2; 
 318 2; 331 40; 332 15; 333 6; 334 2; 
 344 2; 433 6; 434 3; 435 2; 

Name: M001035_A202010-101-xxx_NA_676406,75_TRUE_MDN35_FAME_Tetradecanoic acid, 3-hydroxy- (2TMS)
Synon: MST N: Tetradecanoic acid, 3-hydroxy- (2TMS)
Synon: RI: 676406,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A202010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A202010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001035_DL-_correct
Synon: METB N: 3-Hydroxytetradecanoic acid
Synon: METB N: DL-beta-Hydroxymyristic acid
Synon: METB N: Tetradecanoic acid, 3-hydroxy-
Synon: METB CAS: 3422-31-9
Synon: METB InChI: InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)
Synon: METB InChIKey: ATRNZOYKSNPPBF-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8c69ac57-de3b-4eb6-8804-20f07eaca2e3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H44O3Si2
MW: 388,733
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1630
Num Peaks: 337
 70 40; 71 84; 72 119; 76 63; 77 49; 
 78 4; 79 30; 80 9; 81 141; 82 29; 
 83 284; 84 32; 85 95; 86 11; 87 29; 
 88 10; 89 20; 90 3; 91 53; 92 6; 
 93 23; 94 10; 95 109; 96 30; 97 285; 
 98 31; 99 51; 100 8; 101 299; 102 35; 
 103 197; 104 21; 105 22; 106 3; 107 17; 
 108 5; 109 54; 110 12; 111 150; 112 16; 
 113 24; 114 9; 115 60; 116 52; 117 263; 
 118 30; 119 37; 120 5; 121 29; 122 4; 
 123 17; 124 6; 125 27; 126 3; 127 14; 
 128 4; 129 154; 130 172; 131 109; 132 32; 
 133 259; 134 38; 135 39; 136 5; 137 6; 
 138 3; 139 3; 140 1; 141 5; 142 6; 
 143 144; 144 24; 145 27; 146 9; 150 39; 
 151 20; 152 5; 153 2; 154 1; 155 12; 
 156 4; 157 27; 158 7; 159 12; 160 3; 
 161 11; 162 5; 163 12; 164 4; 165 8; 
 166 9; 167 3; 168 1; 169 6; 170 2; 
 171 20; 172 9; 173 7; 174 2; 175 28; 
 176 5; 177 51; 178 10; 179 7; 180 4; 
 181 2; 182 1; 183 4; 184 2; 185 22; 
 186 9; 187 5; 188 2; 189 342; 190 71; 
 191 197; 192 37; 193 16; 194 3; 195 2; 
 196 1; 197 3; 198 2; 199 19; 200 5; 
 201 13; 202 3; 203 24; 204 118; 205 26; 
 206 11; 207 4; 208 6; 209 9; 210 3; 
 211 3; 212 2; 213 5; 214 3; 215 8; 
 216 4; 217 202; 218 41; 219 20; 220 4; 
 221 2; 222 2; 223 1; 224 1; 225 2; 
 226 1; 227 5; 228 2; 229 2; 230 1; 
 231 9; 232 4; 233 1000; 234 209; 235 97; 
 236 14; 237 4; 238 1; 239 2; 240 1; 
 241 5; 242 2; 243 2; 244 1; 245 3; 
 246 1; 247 3; 248 1; 249 1; 250 1; 
 251 1; 252 1; 253 1; 254 1; 255 6; 
 256 3; 257 307; 258 69; 259 21; 260 4; 
 261 1; 262 1; 263 1; 264 1; 265 1; 
 266 1; 267 1; 268 1; 269 1; 270 34; 
 271 8; 272 2; 273 3; 274 1; 275 1; 
 276 1; 277 1; 278 1; 279 1; 280 1; 
 281 1; 282 1; 283 54; 284 13; 285 4; 
 286 1; 287 2; 288 1; 289 1; 290 1; 
 291 0; 292 0; 293 0; 294 0; 295 0; 
 296 0; 297 2; 298 11; 299 4; 300 1; 
 301 2; 302 1; 303 0; 304 0; 305 0; 
 306 0; 307 0; 308 0; 309 0; 310 0; 
 311 0; 313 0; 315 1; 316 1; 317 0; 
 318 0; 319 0; 320 0; 321 0; 322 0; 
 323 0; 324 0; 325 0; 326 0; 327 0; 
 328 0; 329 0; 330 1; 331 82; 332 39; 
 333 17; 334 4; 335 1; 336 0; 337 0; 
 338 0; 339 0; 340 0; 341 0; 343 0; 
 345 0; 346 0; 347 0; 348 0; 349 0; 
 350 0; 351 1; 352 0; 353 0; 354 0; 
 355 1; 356 2; 357 40; 358 28; 359 10; 
 360 3; 361 1; 362 0; 363 1; 364 1; 
 365 1; 366 1; 367 1; 368 1; 369 1; 
 370 0; 371 1; 372 2; 373 136; 374 52; 
 375 19; 376 4; 377 1; 378 0; 379 0; 
 380 0; 381 0; 382 0; 383 0; 384 0; 
 387 1; 388 1; 389 0; 396 0; 397 0; 
 398 0; 399 0; 401 0; 414 0; 415 0; 
 416 0; 417 0; 433 0; 451 0; 454 0; 
 455 0; 461 0; 462 0; 483 0; 492 0; 
 510 0; 532 0; 536 0; 537 0; 538 0; 
 551 0; 562 0; 577 0; 581 0; 583 0; 
 584 0; 595 0; 

Name: M001036_A202011-101-xxx_NA_706480,69_PRED_MDN35_FAME_Lysine, 5-hydroxy- (4TMS)
Synon: MST N: Lysine, 5-hydroxy- (4TMS)
Synon: RI: 706480,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A202011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A202011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001036_NA_correct
Synon: METB N: Lysine, 5-hydroxy-
Synon: METB KEGG: C16741
Synon: METB InChI: InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4?,5-/m0/s1
Synon: METB InChIKey: YSMODUONRAFBET-AKGZTFGVSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e31f62b1-9e36-44d5-895e-de03dd0681a6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H46N2O3Si4
MW: 450,912
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1631
Num Peaks: 394
 70 20; 71 11; 72 29; 76 22; 77 16; 
 78 2; 79 2; 80 13; 81 5; 82 72; 
 83 8; 84 10; 85 12; 86 274; 87 35; 
 88 15; 89 5; 90 2; 91 3; 92 2; 
 93 1; 94 1; 95 2; 96 7; 97 3; 
 98 4; 99 9; 100 133; 101 38; 102 65; 
 103 22; 104 5; 105 4; 106 1; 107 1; 
 108 2; 109 3; 110 5; 111 3; 112 16; 
 113 8; 114 16; 115 16; 116 22; 117 26; 
 118 7; 119 7; 120 1; 121 1; 122 0; 
 123 0; 124 1; 125 1; 126 7; 127 5; 
 128 26; 129 14; 130 60; 131 41; 132 19; 
 133 39; 134 7; 135 4; 136 1; 137 0; 
 138 2; 139 1; 140 3; 141 2; 142 8; 
 143 6; 144 12; 145 4; 146 25; 150 3; 
 151 1; 152 3; 153 2; 154 26; 155 13; 
 156 12; 157 3; 158 10; 159 4; 160 6; 
 161 2; 162 1; 163 0; 164 0; 165 1; 
 166 3; 167 1; 168 1; 169 1; 170 8; 
 171 4; 172 17; 173 5; 174 1000; 175 186; 
 176 88; 177 11; 178 2; 179 1; 180 0; 
 181 2; 182 4; 183 1; 184 6; 185 1; 
 186 31; 187 6; 188 5; 189 2; 190 3; 
 191 3; 192 1; 193 0; 194 0; 196 0; 
 197 0; 198 1; 199 2; 200 11; 201 4; 
 202 4; 203 2; 204 3; 205 1; 206 1; 
 207 0; 208 0; 211 0; 212 0; 213 1; 
 214 2; 215 1; 216 2; 217 2; 218 1; 
 219 2; 220 3; 221 3; 222 1; 223 0; 
 224 0; 225 0; 226 1; 227 2; 228 4; 
 229 2; 230 1; 231 0; 232 7; 233 1; 
 234 1; 235 0; 236 0; 237 0; 238 0; 
 239 0; 240 0; 241 0; 242 1; 243 4; 
 244 31; 245 8; 246 4; 247 1; 248 1; 
 249 0; 250 0; 251 0; 252 0; 253 0; 
 254 0; 255 1; 256 3; 257 1; 258 1; 
 259 1; 260 1; 261 0; 262 0; 263 0; 
 264 0; 265 0; 267 0; 268 0; 269 0; 
 270 0; 271 1; 272 2; 273 1; 274 5; 
 275 1; 276 1; 277 0; 278 0; 279 0; 
 281 0; 282 0; 285 0; 286 0; 287 0; 
 288 0; 289 0; 290 0; 291 0; 292 0; 
 293 0; 294 0; 295 0; 298 0; 300 0; 
 301 0; 302 0; 303 0; 304 0; 305 0; 
 306 0; 308 0; 309 0; 310 0; 311 0; 
 312 0; 313 0; 314 0; 315 0; 316 0; 
 317 4; 318 2; 319 1; 320 0; 322 0; 
 323 0; 324 0; 326 0; 328 0; 329 0; 
 330 0; 332 0; 333 0; 334 0; 337 0; 
 338 0; 339 0; 340 0; 341 0; 342 0; 
 343 0; 344 0; 345 2; 346 5; 347 2; 
 348 1; 349 1; 350 0; 351 0; 352 0; 
 353 0; 354 0; 355 0; 356 0; 359 0; 
 360 6; 361 2; 362 1; 363 0; 364 0; 
 366 0; 367 0; 368 0; 369 0; 370 0; 
 371 0; 373 0; 376 0; 380 0; 381 0; 
 386 0; 387 0; 389 0; 390 0; 391 0; 
 392 0; 393 0; 394 0; 395 0; 396 0; 
 397 0; 399 0; 400 0; 401 0; 402 0; 
 404 0; 405 0; 407 0; 409 0; 410 0; 
 412 0; 414 0; 416 0; 417 0; 420 0; 
 423 0; 425 0; 426 0; 431 0; 432 0; 
 433 0; 434 0; 435 1; 436 0; 437 0; 
 438 0; 439 0; 440 0; 443 0; 444 0; 
 450 0; 451 0; 453 0; 454 0; 457 0; 
 460 0; 462 0; 464 0; 467 0; 469 0; 
 471 0; 472 0; 473 0; 475 0; 477 0; 
 480 0; 481 0; 482 0; 483 0; 485 0; 
 486 0; 489 0; 493 0; 494 0; 495 0; 
 498 0; 499 0; 505 0; 506 0; 508 0; 
 509 0; 510 0; 512 0; 513 0; 516 0; 
 519 0; 523 0; 524 0; 526 0; 527 0; 
 529 0; 530 0; 532 0; 533 0; 534 0; 
 537 0; 540 0; 541 0; 542 0; 546 0; 
 548 0; 549 0; 550 0; 553 0; 557 0; 
 558 0; 559 0; 562 0; 563 0; 564 0; 
 566 0; 568 0; 569 0; 571 0; 575 0; 
 576 0; 579 0; 580 0; 582 0; 586 0; 
 593 0; 594 0; 596 0; 597 0; 

Name: M001037_A202012-101-xxx_NA_704539,62_PRED_MDN35_FAME_Phenoxyacetic acid, 4-hydroxymethyl-3-methoxy- (2TMS)
Synon: MST N: Phenoxyacetic acid, 4-hydroxymethyl-3-methoxy- (2TMS)
Synon: RI: 704539,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A202012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A202012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001037_NA_correct
Synon: METB N: Phenoxyacetic acid, 4-hydroxymethyl-3-methoxy-
Synon: METB InChI: InChI=1S/C10H12O5/c1-14-9-4-8(15-6-10(12)13)3-2-7(9)5-11/h2-4,11H,5-6H2,1H3,(H,12,13)
Synon: METB InChIKey: ZKDXHLFLKKWCBY-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/67fc4344-2e2e-44a8-8aee-f17e2a14ed96.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H28O5Si2
MW: 356,562
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1632
Num Peaks: 298
 70 27; 71 28; 72 193; 76 192; 77 509; 
 78 248; 79 107; 80 18; 81 23; 82 84; 
 83 35; 84 8; 85 33; 86 8; 87 37; 
 88 67; 89 410; 90 355; 91 483; 92 85; 
 93 136; 94 18; 95 39; 96 17; 97 101; 
 98 10; 99 23; 100 5; 101 91; 102 30; 
 103 290; 104 62; 105 191; 106 64; 107 108; 
 108 64; 109 44; 110 8; 111 31; 112 12; 
 113 6; 114 1; 115 37; 116 55; 117 73; 
 118 25; 119 368; 120 179; 121 191; 122 31; 
 123 21; 124 5; 125 7; 126 21; 127 4; 
 128 1; 129 8; 130 12; 131 40; 132 15; 
 133 187; 134 84; 135 169; 136 44; 137 110; 
 138 13; 139 7; 140 3; 141 2; 142 1; 
 143 3; 144 1; 145 11; 146 4; 150 59; 
 151 116; 152 24; 153 9; 154 2; 155 3; 
 156 1; 157 1; 158 0; 159 6; 160 3; 
 161 40; 162 16; 163 109; 164 27; 165 128; 
 166 36; 167 27; 168 5; 169 2; 170 1; 
 171 0; 172 0; 173 2; 174 1; 175 15; 
 176 25; 177 228; 178 52; 179 150; 180 34; 
 181 59; 182 12; 183 5; 184 2; 185 1; 
 186 0; 187 0; 188 0; 189 7; 190 37; 
 191 42; 192 35; 193 106; 194 44; 195 69; 
 196 17; 197 19; 198 4; 199 2; 200 1; 
 201 1; 202 1; 203 3; 204 4; 205 32; 
 206 9; 207 52; 208 32; 209 1000; 210 189; 
 211 72; 212 10; 213 2; 214 1; 215 2; 
 216 3; 217 3; 218 3; 219 9; 220 5; 
 221 21; 222 8; 223 122; 224 33; 225 893; 
 226 160; 227 49; 228 6; 229 1; 230 1; 
 231 1; 232 0; 233 1; 234 1; 235 7; 
 236 3; 237 22; 238 10; 239 14; 240 4; 
 241 2; 242 1; 243 1; 244 1; 245 0; 
 246 0; 247 0; 248 0; 249 3; 250 3; 
 251 52; 252 11; 253 8; 254 3; 255 6; 
 256 2; 257 1; 258 1; 259 0; 260 0; 
 263 0; 264 0; 265 6; 266 12; 267 862; 
 268 179; 269 56; 270 8; 271 2; 272 1; 
 273 1; 274 1; 275 0; 276 0; 277 0; 
 278 0; 279 0; 280 1; 281 20; 282 17; 
 283 43; 284 12; 285 5; 286 2; 287 1; 
 288 1; 289 1; 290 0; 291 0; 292 0; 
 293 0; 295 1; 296 1; 297 23; 298 8; 
 299 5; 300 2; 301 1; 302 1; 303 0; 
 304 0; 305 0; 306 0; 307 0; 308 0; 
 309 1; 310 3; 311 5; 312 2; 313 3; 
 314 1; 315 1; 316 1; 317 0; 318 0; 
 319 0; 320 0; 321 0; 323 1; 324 1; 
 325 36; 326 17; 327 6; 328 2; 329 1; 
 330 0; 331 0; 332 0; 333 0; 334 0; 
 339 0; 340 3; 341 154; 342 45; 343 18; 
 344 4; 345 1; 346 0; 347 0; 348 0; 
 349 0; 350 0; 353 0; 354 5; 355 131; 
 356 227; 357 70; 358 25; 359 5; 360 1; 
 361 0; 362 0; 363 0; 364 0; 365 0; 
 366 0; 377 0; 378 0; 379 0; 380 0; 
 381 0; 382 0; 394 0; 395 0; 396 0; 
 397 0; 398 0; 411 0; 413 0; 430 0; 
 467 0; 570 0; 593 0; 

Name: M000000_A202014-101-xxx_NA_703353,12_PRED_MDN35_FAME_NA_234_123_81
Synon: MST N: NA_234_123_81
Synon: RI: 703353,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A202014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A202014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/332073d3-ba05-4709-a552-fc60e0807871.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1633
Num Peaks: 202
 72 36; 79 386; 81 888; 82 217; 85 51; 
 87 14; 89 26; 91 438; 92 106; 93 584; 
 94 142; 95 611; 96 128; 99 9; 100 18; 
 101 9; 102 30; 105 221; 106 117; 107 326; 
 108 277; 109 262; 112 45; 114 31; 116 90; 
 119 97; 121 219; 123 1000; 124 488; 130 17; 
 133 76; 134 41; 135 346; 136 305; 137 213; 
 139 27; 141 37; 144 43; 145 200; 146 62; 
 151 140; 152 8; 155 34; 156 15; 158 9; 
 159 200; 162 19; 170 19; 172 6; 173 63; 
 176 90; 177 308; 182 15; 184 12; 187 15; 
 188 16; 190 10; 195 8; 204 14; 205 19; 
 216 77; 217 29; 219 98; 221 22; 228 1; 
 234 517; 242 1; 244 0; 247 0; 249 10; 
 251 18; 253 6; 260 9; 262 1; 264 1; 
 265 0; 267 0; 273 0; 278 1; 282 0; 
 283 0; 286 1; 287 0; 292 1; 293 0; 
 296 0; 297 0; 302 0; 304 0; 306 0; 
 312 0; 313 1; 326 0; 327 1; 328 0; 
 331 3; 333 0; 335 3; 337 3; 339 0; 
 340 3; 341 0; 348 0; 349 0; 350 0; 
 351 12; 352 0; 354 10; 358 0; 359 0; 
 362 1; 363 0; 365 1; 369 1; 370 1; 
 372 0; 382 1; 384 7; 389 1; 390 0; 
 396 0; 398 0; 399 0; 401 0; 403 1; 
 404 0; 405 0; 406 0; 407 7; 409 5; 
 416 2; 422 0; 428 0; 435 0; 441 12; 
 443 0; 444 0; 445 3; 446 0; 448 0; 
 451 16; 452 0; 453 1; 455 0; 456 6; 
 457 0; 458 0; 460 0; 461 0; 464 0; 
 468 0; 474 9; 475 0; 477 0; 478 0; 
 479 0; 482 8; 485 0; 486 0; 491 0; 
 493 0; 500 1; 502 0; 503 0; 505 4; 
 508 0; 510 1; 514 0; 517 0; 519 3; 
 523 0; 525 1; 527 0; 528 0; 530 0; 
 533 1; 534 1; 536 4; 539 0; 540 1; 
 542 0; 545 1; 549 0; 553 0; 554 1; 
 555 0; 556 7; 559 0; 560 3; 565 7; 
 570 1; 571 0; 574 1; 576 6; 580 0; 
 581 7; 582 3; 583 0; 585 14; 586 0; 
 587 0; 598 7; 

Name: M000000_A202015-101-xxx_NA_702269,69_PRED_MDN35_FAME_Octadecanal
Synon: MST N: Octadecanal
Synon: RI: 702269,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A202015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A202015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1427bc84-4ab3-44fb-bcbd-93f4b8615125.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1634
Num Peaks: 67
 70 285; 71 523; 72 86; 77 14; 79 49; 
 80 44; 81 491; 82 1000; 83 634; 84 190; 
 85 285; 86 40; 87 8; 91 11; 93 24; 
 94 33; 95 428; 96 634; 97 428; 98 109; 
 99 71; 100 14; 107 10; 108 14; 109 206; 
 110 206; 111 174; 112 59; 113 33; 114 8; 
 121 8; 122 14; 123 114; 124 122; 125 68; 
 126 35; 127 19; 136 10; 137 73; 138 71; 
 139 29; 140 21; 141 13; 151 22; 152 35; 
 153 14; 154 17; 155 8; 165 13; 166 27; 
 167 10; 168 14; 179 8; 180 24; 181 8; 
 182 14; 193 14; 194 29; 196 11; 207 8; 
 208 16; 222 48; 223 8; 224 36; 250 57; 
 251 13; 268 6; 

Name: M000000_A202016-101-xxx_NA_703434,19_PRED_MDN35_FAME_Unknown#sst-cgl-091
Synon: MST N: Unknown#sst-cgl-091
Synon: RI: 703434,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A202016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A202016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/44e8d314-3d49-4e0b-9f41-510e57bb82ae.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1635
Num Peaks: 167
 70 20; 72 18; 76 16; 80 13; 81 25; 
 82 34; 83 269; 85 15; 86 14; 87 8; 
 90 5; 92 5; 93 39; 94 40; 96 20; 
 97 23; 99 22; 100 15; 103 22; 104 4; 
 106 7; 109 7; 113 8; 114 10; 116 11; 
 119 7; 121 28; 123 55; 124 7; 130 11; 
 131 12; 134 6; 135 7; 136 6; 137 10; 
 139 13; 140 8; 141 5; 143 50; 145 35; 
 151 441; 160 6; 162 3; 166 4; 167 8; 
 168 8; 170 6; 171 9; 172 14; 173 6; 
 174 32; 175 8; 176 8; 179 12; 180 4; 
 185 31; 187 7; 188 12; 190 4; 193 5; 
 195 6; 198 6; 201 15; 203 4; 211 6; 
 212 18; 213 7; 222 4; 225 16; 229 5; 
 230 5; 235 2; 237 5; 240 71; 241 20; 
 246 3; 251 5; 252 3; 253 26; 255 11; 
 258 4; 259 4; 260 3; 261 3; 263 2; 
 269 1000; 270 206; 271 45; 272 8; 281 10; 
 283 6; 286 3; 287 2; 292 2; 293 3; 
 294 2; 297 19; 298 4; 300 8; 301 4; 
 302 5; 304 3; 309 3; 313 2; 314 6; 
 315 6; 318 4; 325 3; 326 2; 328 4; 
 329 20; 330 27; 332 4; 337 2; 339 3; 
 345 3; 348 4; 353 3; 357 4; 361 3; 
 362 3; 366 2; 370 2; 371 93; 375 3; 
 384 2; 387 5; 388 3; 389 2; 393 2; 
 396 2; 400 2; 414 2; 437 2; 440 2; 
 441 2; 449 2; 452 2; 459 2; 466 2; 
 467 2; 468 2; 472 2; 476 2; 477 2; 
 489 2; 493 2; 497 2; 502 2; 505 2; 
 509 2; 513 2; 515 2; 516 2; 519 2; 
 520 2; 524 2; 529 2; 533 2; 537 2; 
 541 2; 542 2; 554 2; 555 2; 560 2; 
 567 2; 568 2; 

Name: M000985_A203001-101-xxx_NA_667962_TRUE_MDN35_FAME_Octopamine (4TMS)
Synon: MST N: Octopamine (4TMS)
Synon: RI: 667962
Synon: RI MDN35 FAME: TRUE
Synon: MST: A203001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A203001-101-xxx_
Synon: MST SEL MASS: 174|426|267|237|251
Synon: METB: M000985_NA_correct
Synon: METB N: 1-(4-Hydroxyphenyl)-2-aminoethanol
Synon: METB N: 1-(p-hydroxyphenyl)-2-aminoethanol
Synon: METB N: 4-(2-amino-1-hydroxyethyl)phenol
Synon: METB N: alpha-(aminomethyl)-4-hydroxybenzenemethanol
Synon: METB N: alpha-(aminomethyl)-p-hydroxybenzyl alcohol
Synon: METB N: beta-hydroxytyramine
Synon: METB N: norsynephrine
Synon: METB N: Octopamin
Synon: METB N: octopamine
Synon: METB N: Octopamine
Synon: METB N: octopaminum
Synon: METB N: p-Hydroxyphenylethanolamine
Synon: METB KEGG: C04227
Synon: METB InChI: InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
Synon: METB InChIKey: QHGUCRYDKWKLMG-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a1449440-5579-4bbc-ac5a-76a10657fcb2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H43NO2Si4
MW: 441,903
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1637
Num Peaks: 255
 70 7; 71 6; 72 21; 76 6; 77 10; 
 78 2; 79 2; 80 1; 81 1; 82 2; 
 83 5; 84 6; 85 9; 86 403; 87 41; 
 88 19; 89 10; 90 4; 91 25; 92 3; 
 93 3; 94 1; 95 8; 96 2; 97 3; 
 98 2; 99 5; 100 261; 101 34; 102 26; 
 103 22; 104 9; 105 18; 106 2; 107 5; 
 108 1; 109 4; 110 1; 111 2; 112 1; 
 113 8; 114 11; 115 21; 116 25; 117 48; 
 118 12; 119 24; 120 4; 121 11; 122 2; 
 123 4; 124 1; 125 1; 126 1; 127 1; 
 128 2; 129 7; 130 81; 131 60; 132 23; 
 133 99; 134 19; 135 28; 136 5; 137 4; 
 138 1; 139 1; 140 1; 141 1; 142 2; 
 143 6; 144 17; 145 15; 146 13; 150 5; 
 151 17; 152 3; 153 1; 154 1; 155 1; 
 156 1; 157 1; 158 17; 159 8; 160 6; 
 161 11; 162 5; 163 17; 164 4; 165 3; 
 166 1; 167 0; 171 1; 172 8; 173 4; 
 174 1000; 175 216; 176 93; 177 22; 178 8; 
 179 47; 180 9; 181 4; 182 1; 183 1; 
 185 1; 186 1; 187 2; 188 4; 189 4; 
 190 9; 191 6; 192 13; 193 39; 194 10; 
 195 5; 196 2; 197 1; 198 1; 199 1; 
 200 0; 201 0; 202 2; 203 1; 204 6; 
 205 4; 206 3; 207 10; 208 3; 209 7; 
 210 2; 211 1; 215 0; 216 1; 217 1; 
 218 12; 219 5; 220 4; 221 9; 222 3; 
 223 11; 224 3; 225 1; 226 1; 228 0; 
 229 0; 230 0; 231 1; 232 4; 233 3; 
 234 3; 235 4; 236 4; 237 33; 238 11; 
 239 5; 240 1; 243 0; 244 0; 245 0; 
 246 2; 247 1; 248 11; 249 4; 250 4; 
 251 30; 252 14; 253 7; 254 2; 255 1; 
 256 0; 257 0; 259 0; 260 0; 261 0; 
 262 2; 263 1; 264 34; 265 17; 266 7; 
 267 193; 268 47; 269 21; 270 5; 271 1; 
 272 0; 276 1; 277 1; 278 5; 279 7; 
 280 4; 281 2; 282 1; 283 0; 284 0; 
 286 0; 288 2; 289 0; 290 0; 291 0; 
 293 1; 294 1; 295 1; 299 0; 300 0; 
 301 0; 302 0; 304 0; 305 0; 306 1; 
 307 0; 308 0; 314 0; 316 0; 318 0; 
 320 1; 321 1; 322 1; 323 0; 325 0; 
 328 0; 331 0; 333 0; 334 0; 335 0; 
 336 2; 337 1; 338 15; 339 5; 340 3; 
 348 0; 350 1; 352 9; 353 4; 354 3; 
 355 1; 357 0; 358 0; 360 0; 366 0; 
 368 0; 370 0; 371 0; 378 0; 391 0; 
 392 0; 394 0; 424 0; 425 3; 426 53; 
 427 24; 428 16; 432 0; 439 1; 440 1; 

Name: M000482_A203002-101-xxx_NA_696619,5_TRUE_MDN35_FAME_Hexadecenoic acid, 9-(Z)- (1TMS)
Synon: MST N: Hexadecenoic acid, 9-(Z)- (1TMS)
Synon: RI: 696619,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A203002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A203002-101-xxx_
Synon: MST SEL MASS: 311|326|117|129|145
Synon: METB: M000482_n-_preferred
Synon: METB N: (9Z)-hexadec-9-enoic acid
Synon: METB N: (9Z)-Hexadecenoic acid
Synon: METB N: (Z)-9-hexadecenoic acid
Synon: METB N: (Z)-hexadec-9-enoic acid
Synon: METB N: 16:1Delta9
Synon: METB N: 3-Hydroxy-2-methyl-5-([phosphonooxy]methyl)-4-pyridinecarboxaldehyde
Synon: METB N: 3-trans-16:1
Synon: METB N: 9-cis-hexadecenoic acid
Synon: METB N: cis-9-hexadecenoic acid
Synon: METB N: cis-9-Hexadecenoic acid
Synon: METB N: cis-Delta(9)-hexadecenoic acid
Synon: METB N: Hexadecenoic acid, 9-(Z)-
Synon: METB N: Hexadecenoic acid, 9-(Z)-, n-
Synon: METB N: Palmitoleate
Synon: METB N: palmitoleic acid
Synon: METB N: palmitolinoleic acid
Synon: METB N: Pyridoxal 5&#8242;-phosphate hydrate
Synon: METB N: zoomaric acid
Synon: METB CAS: 373-49-9
Synon: METB KEGG: C08362
Synon: METB InChI: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
Synon: METB InChIKey: SECPZKHBENQXJG-FPLPWBNLSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8204088e-6e9e-470c-837c-21b11922fcda.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H38O2Si
MW: 326,590
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1638
Num Peaks: 162
 70 91; 71 57; 72 66; 76 167; 77 154; 
 78 28; 79 184; 80 86; 81 381; 82 220; 
 83 284; 84 335; 85 76; 86 30; 87 18; 
 88 15; 89 59; 90 10; 91 82; 92 26; 
 93 113; 94 68; 95 273; 96 358; 97 243; 
 98 287; 99 70; 100 9; 101 26; 102 8; 
 103 14; 105 67; 106 17; 107 59; 108 41; 
 109 146; 110 156; 111 101; 112 59; 113 17; 
 114 6; 115 16; 116 98; 117 1000; 118 153; 
 119 113; 120 22; 121 62; 122 26; 123 122; 
 124 70; 125 34; 126 15; 127 16; 128 9; 
 129 873; 130 152; 131 234; 132 223; 133 103; 
 134 49; 135 42; 136 19; 137 55; 138 70; 
 139 27; 140 10; 141 29; 142 16; 143 77; 
 144 11; 145 372; 146 63; 150 10; 151 56; 
 152 84; 153 33; 154 8; 155 71; 156 21; 
 157 40; 158 16; 159 39; 160 10; 161 18; 
 162 8; 163 9; 164 5; 165 34; 166 29; 
 167 12; 168 11; 169 26; 170 17; 171 65; 
 172 25; 173 36; 174 11; 175 12; 176 5; 
 177 5; 179 22; 180 12; 181 12; 182 4; 
 183 37; 184 12; 185 70; 186 33; 187 27; 
 188 14; 189 9; 192 32; 193 38; 194 132; 
 195 29; 196 4; 197 14; 199 127; 200 25; 
 201 34; 202 7; 203 4; 207 19; 208 24; 
 209 7; 211 14; 212 4; 213 31; 214 8; 
 215 11; 216 4; 217 5; 218 11; 219 4; 
 221 5; 225 10; 227 26; 228 8; 229 18; 
 230 9; 236 87; 237 19; 239 7; 241 14; 
 242 4; 243 13; 244 16; 253 8; 255 9; 
 258 8; 267 15; 269 6; 281 6; 283 12; 
 284 4; 310 4; 311 310; 312 136; 313 38; 
 326 17; 327 12; 

Name: M000000_A203003-101-xxx_NA_700363,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 700363,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A203003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A203003-101-xxx_
Synon: MST SEL MASS: 319|204|157|233|103
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4117f0c5-b622-4e0a-b095-5587ce1c2d10.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1639
Num Peaks: 60
 70 8; 81 10; 87 9; 89 120; 90 13; 
 91 15; 99 10; 100 98; 101 43; 102 35; 
 103 144; 104 17; 105 21; 113 13; 115 17; 
 116 31; 117 61; 119 15; 129 127; 130 22; 
 131 48; 132 27; 133 89; 134 14; 143 30; 
 157 54; 158 11; 160 13; 161 10; 163 14; 
 169 19; 172 24; 173 9; 174 19; 175 9; 
 189 73; 190 20; 191 51; 203 19; 204 1000; 
 205 223; 206 91; 207 16; 217 204; 218 54; 
 219 26; 220 205; 221 43; 222 16; 229 12; 
 230 12; 231 14; 233 35; 243 19; 259 14; 
 291 10; 305 12; 319 186; 320 56; 321 27; 

Name: M000000_A203004-101-xxx_NA_698733,81_TRUE_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 698733,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A203004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A203004-101-xxx_
Synon: MST SEL MASS: 243|258|169|211|299
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/67352aa3-fd6e-4bc2-9d44-20cfe498a9a5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1640
Num Peaks: 10
 169 645; 170 119; 184 131; 211 343; 243 1000; 
 244 207; 258 534; 259 131; 299 491; 315 445; 

Name: M000000_A203005-101-xxx_NA_702496,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 702496,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A203005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A203005-101-xxx_
Synon: MST SEL MASS: 393|408|305|333|449
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0dc05a1f-6c29-456a-a603-76005d1e798d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1641
Num Peaks: 31
 101 87; 103 1000; 117 339; 129 111; 131 183; 
 133 358; 143 164; 189 158; 190 95; 191 87; 
 204 375; 205 451; 206 106; 207 169; 217 946; 
 218 211; 219 92; 221 251; 231 145; 305 266; 
 306 71; 307 158; 333 121; 393 933; 394 363; 
 395 192; 396 47; 408 334; 409 137; 410 66; 
 449 84; 

Name: M000747_A203007-101-xxx_NA_717678,75_PRED_MDN35_FAME_Heptadecan-1-ol, n- (1TMS)
Synon: MST N: Heptadecan-1-ol, n- (1TMS)
Synon: RI: 717678,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A203007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A203007-101-xxx_
Synon: MST SEL MASS: 313|75|103|97|111
Synon: METB: M000747_n-_rare
Synon: METB N: Heptadecan-1-ol
Synon: METB N: Heptadecan-1-ol, n-
Synon: METB CAS: 1454-85-9
Synon: METB KEGG: C00370
Synon: METB InChI: InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3
Synon: METB InChIKey: GOQYKNQRPGWPLP-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Mono, Primary)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/abb0c078-dc3c-4e01-a803-11c0b6f16c7f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H44OSi
MW: 328,649
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1642
Num Peaks: 32
 71 230; 72 52; 79 6; 80 2; 81 39; 
 82 26; 83 299; 85 187; 87 19; 88 10; 
 89 198; 91 61; 97 297; 99 60; 101 90; 
 103 321; 109 10; 111 125; 115 48; 118 2; 
 123 5; 124 3; 125 66; 127 73; 129 30; 
 139 10; 154 3; 155 2; 159 2; 313 1000; 
 314 256; 315 61; 

Name: M000697_A203008-101-xxx_NA_706949,44_PRED_MDN35_FAME_Heptadecanoic acid methyl ester, n-
Synon: MST N: Heptadecanoic acid methyl ester, n-
Synon: RI: 706949,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A203008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A203008-101-xxx_
Synon: MST SEL MASS: 284|241|74|87|143
Synon: METB: M000697_n-_preferred
Synon: METB N: Heptadecanoic acid methyl ester
Synon: METB N: Heptadecanoic acid methyl ester, n-
Synon: METB N: Margaric acid methyl ester
Synon: METB CAS: 1731-92-6
Synon: METB InChI: InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3
Synon: METB InChIKey: HUEBIMLTDXKIPR-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c3327dcb-292a-4a14-b668-4b598d19d2f1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H36O2
MW: 284,478
CAS#: 1731-92-6
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1643
Num Peaks: 74
 70 40; 71 102; 72 7; 76 18; 77 12; 
 79 44; 80 11; 81 54; 82 19; 83 132; 
 84 49; 85 44; 87 1000; 88 81; 89 7; 
 91 10; 93 18; 95 37; 96 16; 97 104; 
 98 44; 99 11; 100 3; 101 98; 102 9; 
 107 11; 108 6; 109 17; 110 8; 111 36; 
 112 8; 113 5; 115 33; 116 16; 117 2; 
 121 14; 123 10; 124 3; 125 17; 127 3; 
 129 119; 130 28; 131 2; 135 10; 136 3; 
 137 6; 139 9; 143 384; 144 39; 145 3; 
 150 2; 153 5; 157 38; 158 6; 163 3; 
 171 29; 172 8; 185 117; 186 17; 199 112; 
 200 16; 210 3; 213 25; 214 4; 227 33; 
 228 7; 241 169; 242 28; 253 62; 254 12; 
 255 44; 256 9; 284 103; 285 20; 

Name: M000000_A203009-101-xxx_NA_701069,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 701069,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A203009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A203009-101-xxx_
Synon: MST SEL MASS: 307|75|117|129|145
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6d9d9aed-495f-49bf-811a-bc471ee03fc3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H34O2Si
MW: 322,558
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1644
Num Peaks: 167
 70 12; 72 48; 76 85; 77 360; 78 146; 
 79 1000; 80 295; 81 243; 82 52; 83 50; 
 84 84; 85 39; 86 14; 87 3; 88 17; 
 89 29; 90 10; 91 407; 92 91; 93 441; 
 94 191; 95 322; 96 70; 97 34; 98 23; 
 99 7; 100 8; 101 31; 103 29; 104 12; 
 105 148; 106 55; 107 163; 108 193; 109 74; 
 110 22; 111 4; 112 12; 114 4; 115 27; 
 116 78; 117 377; 118 47; 119 117; 120 56; 
 121 142; 122 74; 123 29; 124 9; 126 10; 
 127 1; 128 10; 129 326; 130 76; 131 74; 
 132 38; 133 81; 134 60; 135 124; 136 59; 
 137 22; 138 3; 139 5; 140 14; 141 4; 
 142 8; 143 30; 144 18; 145 133; 146 18; 
 150 31; 151 8; 152 12; 153 5; 155 30; 
 156 16; 157 25; 158 8; 159 30; 160 85; 
 161 46; 162 12; 163 47; 164 18; 165 8; 
 166 4; 167 9; 170 5; 171 29; 172 9; 
 173 14; 174 13; 175 22; 176 23; 177 12; 
 178 3; 181 7; 182 8; 183 13; 184 3; 
 185 22; 186 8; 187 7; 189 9; 190 13; 
 192 3; 194 4; 195 5; 197 3; 199 10; 
 200 4; 202 1; 203 3; 206 4; 207 7; 
 208 5; 209 4; 210 3; 212 3; 213 5; 
 214 4; 215 12; 216 4; 224 4; 225 9; 
 228 4; 232 16; 233 7; 235 7; 236 5; 
 237 1; 238 4; 239 7; 249 3; 259 4; 
 260 5; 262 4; 263 3; 266 4; 267 4; 
 274 1; 276 4; 283 3; 284 1; 286 90; 
 287 23; 288 4; 289 7; 293 1; 295 3; 
 298 7; 299 3; 300 1; 303 1; 305 1; 
 307 33; 308 4; 309 1; 311 4; 312 3; 
 313 3; 314 4; 315 5; 318 4; 321 1; 
 322 9; 323 4; 

Name: M000000_A203010-101-xxx_NA_701953_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 701953
Synon: RI MDN35 FAME: PRED
Synon: MST: A203010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A203010-101-xxx_
Synon: MST SEL MASS: 318|305|191|217|507
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/126e4a6b-f11e-4bdc-89b3-29f99c4a26f3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H60O6Si6
MW: 613,243
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1645
Num Peaks: 86
 71 12; 76 9; 77 5; 81 9; 83 8; 
 85 8; 87 11; 99 10; 101 14; 103 123; 
 104 11; 105 7; 111 7; 112 32; 113 9; 
 116 23; 117 42; 119 8; 127 8; 129 116; 
 130 11; 131 42; 133 116; 134 13; 135 8; 
 140 57; 141 9; 143 32; 145 7; 150 6; 
 157 17; 161 32; 163 6; 177 12; 189 27; 
 191 578; 192 96; 193 43; 201 5; 203 6; 
 204 328; 205 53; 206 24; 207 11; 215 11; 
 217 826; 218 151; 219 63; 220 7; 221 44; 
 222 9; 230 34; 243 16; 244 5; 245 6; 
 258 325; 259 51; 260 30; 265 74; 266 18; 
 267 9; 291 34; 292 12; 293 42; 294 12; 
 295 6; 305 752; 306 205; 307 102; 308 18; 
 309 6; 318 1000; 319 324; 320 151; 321 35; 
 322 7; 343 12; 360 27; 367 19; 368 8; 
 419 9; 432 18; 433 15; 434 7; 507 16; 
 508 7; 

Name: M000324_A203011-101-xxx_NA_705057,69_PRED_MDN35_FAME_Gallic acid propyl ester (3TMS)
Synon: MST N: Gallic acid propyl ester (3TMS)
Synon: RI: 705057,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A203011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A203011-101-xxx_
Synon: MST SEL MASS: 281|428|239|311|369
Synon: METB: M000324_n-_preferred
Synon: METB N: 3,4,5-Trihydroxy-benzoic acid propyl ester
Synon: METB N: Benzoic acid, 3,4,5-trihydroxy-, propyl ester
Synon: METB N: Gallic acid, n-propyl ester
Synon: METB N: Gallic acid, propyl ester
Synon: METB N: propyl 3,4,5-trihydroxybenzoate
Synon: METB N: PROPYL GALLATE
Synon: METB KEGG: C11155
Synon: METB MAPMAN: Propyl gallate
Synon: METB InChI: InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
Synon: METB InChIKey: ZTHYODDOHIVTJV-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/476a97ad-e4c5-420a-a75f-44eb72e59abf.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H36O5Si3
MW: 428,743
CAS#: 77160-55-5
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1646
Num Peaks: 180
 70 9; 71 12; 76 17; 77 51; 78 10; 
 79 23; 80 3; 81 10; 82 7; 83 25; 
 84 6; 85 12; 87 11; 88 4; 89 22; 
 90 16; 91 69; 92 10; 93 33; 95 12; 
 96 18; 97 15; 98 10; 99 16; 101 5; 
 102 4; 103 40; 104 14; 105 58; 106 8; 
 107 24; 108 8; 109 13; 110 4; 111 7; 
 113 6; 115 32; 116 6; 117 44; 118 10; 
 119 65; 120 10; 121 18; 122 4; 123 9; 
 124 4; 127 5; 129 15; 131 42; 132 11; 
 133 280; 134 41; 135 121; 136 16; 137 21; 
 138 3; 139 4; 141 6; 143 18; 144 3; 
 145 12; 150 11; 151 19; 152 8; 153 13; 
 155 6; 157 15; 158 3; 159 5; 161 10; 
 163 14; 164 7; 165 13; 166 5; 167 22; 
 168 5; 169 11; 171 3; 173 3; 175 4; 
 177 19; 179 265; 180 46; 181 52; 182 9; 
 183 8; 189 6; 191 24; 192 7; 193 50; 
 194 12; 195 26; 196 7; 197 11; 198 3; 
 205 11; 206 9; 207 40; 208 15; 209 99; 
 210 23; 211 49; 212 16; 213 8; 219 3; 
 221 15; 222 6; 223 29; 224 8; 225 11; 
 226 3; 227 5; 229 3; 235 7; 236 4; 
 237 48; 238 17; 239 578; 240 126; 241 57; 
 242 9; 249 3; 251 28; 252 8; 253 52; 
 254 19; 255 16; 256 5; 265 7; 266 3; 
 267 20; 268 6; 269 3; 279 6; 281 1000; 
 282 239; 283 160; 284 32; 285 10; 295 26; 
 296 6; 297 7; 298 13; 299 5; 311 125; 
 312 38; 313 20; 314 5; 323 4; 325 69; 
 326 20; 327 23; 328 8; 329 3; 339 3; 
 340 30; 341 13; 342 6; 343 3; 355 76; 
 356 25; 357 12; 358 3; 367 3; 369 80; 
 370 27; 371 23; 372 7; 373 4; 386 3; 
 399 4; 413 31; 414 15; 415 6; 416 2; 
 428 470; 429 175; 430 86; 431 21; 432 5; 

Name: M000693_A203012-101-xxx_NA_706113,94_PRED_MDN35_FAME_Chalcone methoxyamine (1MeOX)
Synon: MST N: Chalcone methoxyamine (1MeOX)
Synon: RI: 706113,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A203012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A203012-101-xxx_
Synon: MST SEL MASS: 206|236|128|77|165
Synon: METB: M000693_E-_preferred
Synon: METB N: (2E)-1,3-diphenyl-2-propen-1-one
Synon: METB N: (2E)-1,3-diphenylprop-2-en-1-one
Synon: METB N: (E)-1,3-diphenyl-2-propen-1-one
Synon: METB N: (E)-benzylideneacetophenone
Synon: METB N: (E)-chalcone
Synon: METB N: benzylideneacetophenone
Synon: METB N: Chalcone
Synon: METB N: Chalcone methoxyamine
Synon: METB N: phenyl (E)--2-phenylethenyl ketone
Synon: METB N: phenyl trans-styryl ketone
Synon: METB N: trans-benzalacetophenone
Synon: METB N: trans-benzylideneacetophenone
Synon: METB N: trans-chalcone
Synon: METB CAS: 94-41-7
Synon: METB KEGG: C01484
Synon: METB InChI: InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
Synon: METB InChIKey: DQFBYFPFKXHELB-VAWYXSNFSA-N
Synon: METB CLASS: Chalcone
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0b782ae3-543a-4514-b840-d3e2cc61293f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H15NO
MW: 237,297
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1647
Num Peaks: 107
 76 215; 77 1000; 78 138; 79 4; 81 4; 
 82 22; 83 8; 85 1; 86 10; 87 20; 
 88 37; 89 101; 90 37; 91 155; 92 13; 
 93 3; 94 11; 95 14; 96 3; 98 7; 
 99 6; 100 8; 101 74; 102 374; 103 424; 
 104 149; 105 43; 106 3; 108 2; 109 1; 
 110 2; 111 3; 112 1; 113 12; 114 9; 
 115 45; 116 9; 117 4; 118 5; 119 25; 
 120 2; 121 36; 122 4; 123 1; 125 1; 
 126 6; 127 10; 128 440; 129 82; 130 15; 
 131 1; 132 1; 133 4; 134 22; 135 2; 
 137 2; 138 1; 139 12; 140 4; 141 1; 
 144 1; 145 1; 150 7; 151 12; 152 19; 
 153 4; 154 1; 160 9; 161 2; 162 2; 
 163 11; 164 12; 165 80; 166 14; 167 4; 
 174 1; 175 2; 176 17; 177 13; 178 59; 
 179 31; 180 8; 187 4; 188 5; 189 51; 
 190 31; 191 52; 192 11; 193 5; 194 2; 
 201 1; 202 5; 203 18; 204 142; 205 211; 
 206 702; 207 120; 208 10; 218 2; 220 12; 
 221 8; 222 2; 235 2; 236 497; 237 203; 
 238 29; 239 2; 

Name: M000000_A203013-101-xxx_NA_706793,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 706793,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A203013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A203013-101-xxx_
Synon: MST SEL MASS: 156|289|206|347|115
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ceca0c90-754c-4808-929e-b3867e6939fe.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1648
Num Peaks: 36
 84 29; 100 103; 115 88; 116 88; 117 29; 
 128 88; 129 44; 131 175; 133 103; 139 29; 
 140 29; 142 29; 144 103; 156 1000; 157 118; 
 158 44; 173 74; 190 29; 199 29; 202 29; 
 203 29; 206 103; 216 29; 217 44; 229 29; 
 230 29; 232 44; 263 44; 273 15; 289 234; 
 290 44; 291 15; 301 44; 347 59; 348 29; 
 391 44; 

Name: M999999_A203014-101-xxx_NA_691366_TRUE_MDN35_FAME_Ribose-5-phosphate, 2-deoxy- (1MEOX) (4TMS) MP
Synon: MST N: Ribose-5-phosphate, 2-deoxy- (1MEOX) (4TMS) MP
Synon: RI: 691366
Synon: RI MDN35 FAME: TRUE
Synon: MST: A203014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A203014-101-xxx_
Synon: MST SEL MASS: 299|315|357|387|459
Synon: METB: M000768_DL-_correct
Synon: METB N: 2-Deoxy-D-arabinose
Synon: METB N: 2-deoxy-D-erythro-pentose
Synon: METB N: 2-deoxy-D-ribose
Synon: METB N: 2-Deoxy-D-ribose
Synon: METB N: 2-Deoxy-D-Ribose
Synon: METB N: D- Erythro- 2- deoxypentose
Synon: METB N: D-dRib
Synon: METB N: Deoxyribose
Synon: METB N: Ribose, 2-deoxy-
Synon: METB N: Ribose-5-phosphate, 2-deoxy-
Synon: METB N: Thyminose
Synon: METB InChI: InChI=1S/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)
Synon: METB InChIKey: ALQNUOMIEBHXQG-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Pentose, aldose, deoxy, phosphate)
Synon: METB: M000474_NA_preferred
Synon: METB N: 2-Deoxy-D-arabinose
Synon: METB N: 2-deoxy-D-erythro-pentose
Synon: METB N: 2-deoxy-D-ribose
Synon: METB N: 2-Deoxy-D-ribose
Synon: METB N: 2-Deoxy-D-Ribose
Synon: METB N: D- Erythro- 2- deoxypentose
Synon: METB N: D-dRib
Synon: METB N: Deoxyribose
Synon: METB N: Ribose, 2-deoxy-
Synon: METB N: Ribose-5-phosphate, 2-deoxy-
Synon: METB N: Thyminose
Synon: METB CAS: 533-67-5
Synon: METB KEGG: C01801
Synon: METB InChI: InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1
Synon: METB InChIKey: ASJSAQIRZKANQN-CRCLSJGQSA-N
Synon: METB CLASS: Sugar (Pentose, aldose, deoxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6706a585-a415-4809-973e-ee00bb1908e1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H46NO7PSi4
MW: 531,877
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1649
Num Peaks: 288
 71 9; 76 9; 77 8; 78 3; 79 3; 
 80 7; 81 3; 82 7; 83 3; 84 6; 
 85 12; 87 9; 89 84; 90 7; 91 7; 
 92 1; 93 1; 94 6; 95 4; 96 13; 
 97 3; 98 13; 99 14; 100 15; 101 291; 
 102 32; 103 69; 104 7; 106 7; 107 5; 
 108 1; 112 7; 113 9; 114 5; 115 20; 
 116 200; 117 41; 118 10; 119 13; 120 2; 
 121 5; 122 1; 123 2; 124 1; 125 3; 
 127 26; 128 17; 129 125; 130 23; 131 37; 
 133 142; 134 19; 135 34; 136 3; 137 9; 
 138 2; 139 2; 140 14; 141 6; 142 118; 
 143 43; 144 12; 145 7; 150 5; 151 11; 
 152 12; 153 5; 154 9; 155 7; 156 5; 
 157 3; 158 21; 159 5; 160 3; 161 2; 
 162 1; 163 11; 164 2; 165 4; 166 2; 
 167 5; 168 136; 169 30; 170 18; 171 8; 
 172 14; 173 285; 174 95; 175 23; 176 4; 
 177 4; 178 1; 179 5; 180 1; 181 18; 
 182 3; 183 7; 184 9; 185 3; 186 15; 
 187 5; 188 3; 189 7; 190 2; 191 20; 
 192 3; 193 25; 194 4; 195 26; 196 3; 
 197 10; 198 29; 199 29; 201 13; 203 4; 
 204 4; 205 7; 207 53; 208 11; 209 11; 
 211 212; 212 31; 213 20; 214 7; 215 4; 
 216 5; 217 199; 218 40; 219 18; 220 3; 
 221 4; 222 1; 223 2; 225 62; 226 14; 
 227 122; 228 23; 229 11; 230 3; 231 5; 
 232 2; 233 1; 237 2; 239 1; 240 3; 
 241 10; 242 24; 243 89; 244 20; 245 9; 
 246 3; 247 1; 249 1; 252 1; 253 8; 
 254 2; 255 8; 256 7; 257 3; 258 22; 
 259 12; 260 3; 261 1; 267 2; 268 1; 
 269 12; 270 3; 271 3; 272 1; 273 1; 
 274 10; 275 3; 278 2; 279 1; 281 2; 
 283 19; 284 5; 285 43; 286 10; 287 6; 
 288 2; 291 5; 292 2; 295 1; 297 2; 
 299 663; 300 161; 301 93; 302 15; 303 5; 
 304 2; 305 1; 306 1; 310 1; 311 1; 
 312 1; 313 18; 314 14; 315 1000; 316 291; 
 317 175; 318 31; 319 9; 320 5; 321 1; 
 322 1; 325 1; 327 3; 328 22; 329 8; 
 330 3; 331 23; 332 5; 333 3; 334 1; 
 341 32; 342 9; 343 7; 344 1; 345 1; 
 352 1; 355 1; 357 514; 358 140; 359 74; 
 360 14; 361 4; 362 1; 368 1; 369 16; 
 370 5; 371 10; 372 3; 373 15; 374 5; 
 375 3; 376 1; 379 1; 380 1; 383 3; 
 384 1; 385 1; 386 2; 387 98; 388 34; 
 389 23; 390 6; 391 3; 394 14; 395 5; 
 396 3; 397 1; 399 2; 400 1; 403 6; 
 404 2; 405 1; 410 3; 411 1; 412 1; 
 413 1; 414 1; 415 3; 416 1; 417 1; 
 427 1; 429 1; 431 1; 441 1; 443 1; 
 458 1; 459 29; 460 11; 461 5; 462 2; 
 484 3; 485 2; 486 1; 500 26; 501 10; 
 502 6; 503 1; 516 27; 517 11; 518 6; 
 519 1; 531 2; 532 1; 

Name: M001201_A203017-101-xxx_NA_708465,88_PRED_MDN35_FAME_Castanospermine (4TMS)
Synon: MST N: Castanospermine (4TMS)
Synon: RI: 708465,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A203017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A203017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001201_NA_correct
Synon: METB N: (1S,6S,7R,8R,8aR)-1,6,7,8-Tetrahydroxyoctahydroindolizidine
Synon: METB N: (1S,6S,7R,8R,8aR)-octahydroindolizine-1,6,7,8-tetraol
Synon: METB N: (1S,6S,7R,8R,8aR)-Octahydro-indolizine-1,6,7,8-tetraol
Synon: METB N: (1S,6S,7R,8R,8aR)-octahydroindolizine-1,6,7,8-tetrol
Synon: METB N: Castanospermine
Synon: METB N: CASTANOSPERMINE
Synon: METB KEGG: C02256
Synon: METB InChI: InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1
Synon: METB InChIKey: JDVVGAQPNNXQDW-TVNFTVLESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/01e10d98-2d66-48b3-a943-bbe566aa69e3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H47NO4Si4
MW: 477,934
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1650
Num Peaks: 402
 70 45; 71 41; 72 113; 76 114; 77 87; 
 78 29; 79 31; 80 177; 81 114; 82 550; 
 83 66; 84 39; 85 93; 86 48; 87 63; 
 88 22; 89 45; 90 18; 91 20; 92 31; 
 93 41; 94 120; 95 37; 96 30; 97 27; 
 98 36; 99 101; 100 77; 101 612; 102 103; 
 103 232; 104 38; 105 41; 106 77; 107 67; 
 108 58; 109 21; 110 92; 111 62; 112 33; 
 113 91; 114 97; 115 242; 116 1000; 117 223; 
 118 212; 119 87; 120 22; 121 10; 122 12; 
 123 5; 124 20; 125 17; 126 38; 127 94; 
 128 239; 129 1000; 130 201; 131 287; 132 60; 
 133 518; 134 99; 135 59; 136 54; 137 10; 
 138 13; 139 16; 140 80; 141 63; 142 256; 
 143 229; 144 165; 145 48; 146 18; 150 39; 
 151 26; 152 48; 153 33; 154 52; 155 86; 
 156 178; 157 266; 158 159; 159 43; 160 13; 
 161 19; 162 8; 163 20; 164 8; 165 12; 
 166 43; 167 21; 168 76; 169 39; 170 273; 
 171 187; 172 468; 173 84; 174 32; 175 33; 
 176 10; 177 25; 178 11; 179 11; 180 58; 
 181 100; 182 226; 183 94; 184 141; 185 32; 
 186 13; 187 11; 188 11; 189 64; 190 28; 
 191 81; 192 23; 193 14; 194 18; 195 9; 
 196 22; 197 10; 198 23; 199 10; 200 37; 
 201 19; 202 32; 203 168; 204 85; 205 49; 
 206 75; 207 50; 208 208; 209 43; 210 27; 
 211 5; 212 8; 213 5; 214 49; 215 100; 
 216 63; 217 447; 218 104; 219 46; 220 9; 
 221 41; 222 13; 223 8; 224 15; 225 6; 
 226 25; 227 8; 228 17; 229 23; 230 572; 
 231 171; 232 71; 233 15; 234 4; 235 2; 
 236 1; 237 1; 238 2; 239 2; 240 11; 
 241 7; 242 18; 243 48; 244 60; 245 39; 
 246 13; 247 6; 248 2; 249 2; 250 1; 
 251 1; 252 1; 253 2; 254 8; 255 7; 
 256 126; 257 36; 258 184; 259 52; 260 36; 
 261 9; 262 3; 263 2; 264 2; 265 3; 
 266 3; 267 2; 268 7; 269 12; 270 63; 
 271 120; 272 327; 273 134; 274 46; 275 12; 
 276 3; 277 1; 278 2; 279 1; 280 4; 
 281 2; 282 23; 283 7; 284 19; 285 6; 
 286 8; 287 3; 288 9; 289 7; 290 12; 
 291 61; 292 18; 293 12; 294 10; 295 17; 
 296 41; 297 35; 298 208; 299 64; 300 30; 
 301 8; 302 4; 303 3; 304 8; 305 21; 
 306 7; 307 4; 308 1; 309 1; 310 1; 
 311 1; 312 2; 313 3; 314 5; 315 4; 
 316 4; 317 3; 318 5; 319 3; 320 2; 
 321 1; 322 1; 323 1; 324 1; 325 1; 
 326 1; 327 1; 328 1; 329 2; 330 4; 
 331 4; 332 4; 333 5; 334 3; 335 2; 
 336 1; 337 1; 338 1; 339 1; 340 1; 
 341 1; 342 1; 343 3; 344 6; 345 4; 
 346 12; 347 5; 348 4; 349 2; 350 1; 
 351 1; 352 1; 353 1; 354 1; 355 1; 
 356 1; 357 1; 358 2; 359 4; 360 29; 
 361 746; 362 283; 363 135; 364 32; 365 8; 
 366 2; 367 1; 368 1; 369 0; 370 1; 
 371 1; 372 20; 373 8; 374 11; 375 4; 
 376 1; 377 0; 378 0; 379 0; 380 0; 
 381 0; 382 0; 383 1; 384 2; 385 6; 
 386 24; 387 445; 388 210; 389 97; 390 29; 
 391 8; 392 2; 393 1; 394 0; 395 0; 
 396 0; 397 0; 398 0; 399 0; 400 0; 
 401 0; 402 0; 403 0; 404 2; 405 2; 
 406 6; 407 3; 408 2; 409 1; 410 1; 
 411 0; 412 0; 413 0; 414 0; 415 0; 
 416 0; 418 0; 419 0; 420 0; 421 0; 
 422 0; 423 0; 424 1; 425 1; 426 1; 
 427 1; 428 1; 429 0; 430 0; 431 0; 
 432 0; 433 0; 434 0; 435 0; 436 0; 
 437 0; 438 0; 439 0; 440 0; 441 1; 
 442 0; 443 0; 444 0; 445 0; 446 0; 
 447 0; 448 1; 449 5; 450 3; 451 1; 
 452 1; 453 0; 454 0; 455 0; 456 0; 
 457 0; 458 0; 459 0; 460 0; 461 7; 
 462 83; 463 44; 464 23; 465 7; 466 2; 
 467 0; 473 0; 474 1; 475 4; 476 12; 
 477 55; 478 30; 479 15; 480 5; 481 1; 
 482 0; 519 0; 

Name: M000000_A203018-101-xxx_NA_709885,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 709885,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A203018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A203018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b4cf6401-6052-463d-921c-3df13e08f8e5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1651
Num Peaks: 209
 70 10; 72 105; 76 110; 77 98; 78 29; 
 79 20; 80 5; 87 39; 88 2; 89 121; 
 90 420; 91 443; 92 15; 93 3; 94 17; 
 99 6; 100 7; 101 12; 102 39; 103 886; 
 104 111; 105 36; 106 3; 107 41; 108 1; 
 112 5; 113 4; 115 41; 116 5; 117 50; 
 118 470; 119 470; 120 48; 121 6; 122 2; 
 124 276; 126 18; 127 18; 129 119; 131 726; 
 132 72; 133 386; 134 32; 135 27; 136 2; 
 140 3; 141 9; 142 17; 145 71; 146 8; 
 150 4; 151 4; 152 3; 153 4; 154 3; 
 158 10; 159 4; 160 1; 161 63; 162 5; 
 163 24; 173 4; 174 3; 175 24; 176 15; 
 177 184; 178 46; 180 1; 181 1; 185 1; 
 187 3; 189 1; 190 41; 191 776; 192 197; 
 193 53; 194 1; 197 1; 199 3; 200 2; 
 201 3; 203 19; 205 123; 207 18; 209 3; 
 210 6; 213 3; 214 1; 217 273; 218 3; 
 219 255; 220 11; 221 243; 222 24; 223 3; 
 224 1; 225 1; 227 1; 230 1; 233 20; 
 234 25; 235 5; 236 2; 245 1; 249 65; 
 250 5; 251 2; 255 1; 264 2; 265 4; 
 266 1; 269 2; 270 3; 276 1; 277 20; 
 278 1; 279 1; 280 57; 282 1; 283 1; 
 285 2; 286 1; 292 2; 293 39; 294 4; 
 295 37; 296 2; 301 1; 303 1; 307 10; 
 308 18; 309 1000; 310 272; 311 70; 312 1; 
 313 5; 314 3; 315 3; 316 1; 319 10; 
 320 3; 321 438; 322 134; 323 78; 324 7; 
 326 1; 328 2; 329 3; 335 2; 336 66; 
 337 18; 339 1; 350 1; 353 7; 354 3; 
 362 4; 369 1; 373 1; 383 120; 384 58; 
 385 10; 386 1; 388 1; 392 1; 400 1; 
 402 1; 407 1; 408 1; 410 4; 411 125; 
 412 44; 413 17; 424 1; 425 1; 426 1; 
 430 1; 432 1; 436 4; 438 5; 451 1; 
 456 1; 468 1; 469 1; 476 1; 481 1; 
 487 1; 490 1; 492 1; 494 1; 504 1; 
 514 1; 516 1; 521 1; 528 1; 535 1; 
 546 1; 550 1; 556 1; 559 1; 568 1; 
 569 1; 571 1; 573 1; 574 2; 584 1; 
 592 1; 595 1; 597 1; 598 1; 

Name: M000000_A203019-101-xxx_NA_706237,62_PRED_MDN35_FAME_Hexadecenoic-acid_2_1TMS
Synon: MST N: Hexadecenoic-acid_2_1TMS
Synon: RI: 706237,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A203019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A203019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/24ba2acd-5b22-4076-b06a-770eea032b64.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1652
Num Peaks: 58
 70 57; 76 114; 79 107; 81 314; 82 207; 
 83 197; 84 221; 85 44; 89 36; 95 265; 
 96 314; 97 202; 98 234; 99 46; 109 122; 
 110 137; 111 79; 112 51; 116 118; 117 1000; 
 118 84; 119 60; 123 85; 124 58; 129 829; 
 130 107; 131 196; 132 221; 133 85; 137 65; 
 138 54; 143 43; 145 373; 146 38; 152 107; 
 157 33; 165 39; 166 27; 171 66; 173 24; 
 183 30; 185 95; 186 28; 192 39; 193 44; 
 194 142; 199 107; 201 33; 208 30; 213 33; 
 227 21; 228 16; 236 73; 267 28; 311 754; 
 312 193; 313 43; 326 39; 

Name: M000594_A204001-101-xxx_NA_658294,38_TRUE_MDN35_FAME_Galactaric acid (6TMS)
Synon: MST N: Galactaric acid (6TMS)
Synon: RI: 658294,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A204001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A204001-101-xxx_
Synon: MST SEL MASS: 333|292|373|423|305
Synon: METB: M000594_D-_preferred
Synon: METB N: (2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
Synon: METB N: acido galactarico
Synon: METB N: acido mucico
Synon: METB N: Galactarate
Synon: METB N: galactaric acid
Synon: METB N: Galactaric acid
Synon: METB N: Galactarsaeure
Synon: METB N: Galaktarsaeure
Synon: METB N: meso-galactaric acid
Synon: METB N: mucic acid
Synon: METB N: Mucic acid
Synon: METB N: Mucinsaeure
Synon: METB N: Schleimsaeure
Synon: METB N: Tetrahydroxyadipic acid
Synon: METB CAS: 526-99-8
Synon: METB KEGG: C00818
Synon: METB InChI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-
Synon: METB InChIKey: DSLZVSRJTYRBFB-DUHBMQHGSA-N
Synon: METB CLASS: Acid (Hexaric)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/593e644b-68a3-4e67-bab1-bdd99219e072.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H58O8Si6
MW: 643,226
CAS#: NA
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1654
Num Peaks: 89
 72 115; 100 59; 101 67; 102 153; 103 191; 
 104 24; 113 37; 115 37; 129 152; 131 176; 
 133 307; 135 30; 141 33; 142 15; 143 394; 
 144 55; 150 29; 151 29; 157 29; 161 29; 
 163 23; 169 24; 171 123; 183 13; 189 305; 
 190 68; 191 135; 192 23; 204 141; 205 72; 
 206 22; 207 75; 208 20; 215 23; 216 12; 
 217 304; 218 74; 219 114; 220 32; 221 179; 
 222 44; 223 26; 229 26; 230 20; 231 34; 
 245 58; 246 21; 247 20; 258 14; 259 7; 
 273 18; 277 117; 278 38; 279 29; 291 39; 
 292 486; 293 149; 294 69; 295 19; 305 205; 
 306 65; 307 36; 308 9; 321 14; 322 11; 
 331 20; 332 41; 333 1000; 334 319; 335 158; 
 336 40; 345 39; 346 20; 347 19; 373 24; 
 379 20; 393 16; 419 20; 420 14; 422 5; 
 423 52; 424 24; 425 17; 435 17; 447 58; 
 448 29; 449 14; 493 6; 537 7; 

Name: M001038_A204002-101-xxx_NA_699102,56_TRUE_MDN35_FAME_Tyramine, 3-methoxy- (3TMS)
Synon: MST N: Tyramine, 3-methoxy- (3TMS)
Synon: RI: 699102,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A204002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A204002-101-xxx_
Synon: MST SEL MASS: 174|368|209|86|100
Synon: METB: M001038_NA_correct
Synon: METB N: Tyramine, 3-methoxy-
Synon: METB KEGG: C05587
Synon: METB InChI: InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
Synon: METB InChIKey: DIVQKHQLANKJQO-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b3e2cf69-7211-4a8f-997c-6a5e78edadc2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H37NO2Si3
MW: 383,749
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1655
Num Peaks: 138
 70 3; 71 17; 72 15; 77 8; 78 5; 
 80 2; 82 4; 83 6; 84 4; 85 15; 
 86 501; 87 50; 88 20; 89 26; 90 6; 
 91 19; 94 1; 95 5; 97 3; 98 3; 
 99 9; 100 347; 101 40; 102 31; 103 23; 
 104 15; 105 16; 106 4; 113 8; 114 7; 
 115 15; 116 31; 117 62; 118 14; 119 17; 
 120 5; 121 7; 123 8; 124 3; 126 2; 
 127 2; 128 4; 130 72; 131 48; 132 23; 
 133 43; 134 9; 135 12; 136 6; 137 5; 
 138 2; 140 4; 141 2; 142 2; 144 20; 
 145 12; 146 14; 150 10; 151 9; 152 2; 
 153 2; 158 19; 159 7; 160 6; 161 9; 
 162 23; 163 14; 164 5; 165 5; 166 3; 
 167 1; 171 4; 172 7; 173 3; 174 1000; 
 175 222; 176 102; 177 21; 178 5; 179 73; 
 180 41; 181 7; 182 2; 184 2; 188 2; 
 191 4; 192 17; 193 19; 194 10; 195 6; 
 203 1; 204 4; 207 10; 209 52; 210 10; 
 211 5; 212 1; 214 2; 216 1; 218 5; 
 223 10; 224 3; 225 2; 226 1; 230 1; 
 236 4; 237 13; 238 6; 248 11; 250 18; 
 254 2; 255 1; 257 1; 264 12; 265 9; 
 272 1; 280 27; 281 9; 283 2; 286 0; 
 290 1; 294 17; 296 3; 297 1; 298 1; 
 309 1; 310 1; 317 0; 330 1; 344 1; 
 355 1; 367 3; 368 94; 369 35; 370 17; 
 371 6; 372 2; 383 3; 

Name: M000028_A204003-101-xxx_NA_707141,38_PRED_MDN35_FAME_Ornithine (5TMS)
Synon: MST N: Ornithine (5TMS)
Synon: RI: 707141,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A204003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A204003-101-xxx_
Synon: MST SEL MASS: 214|174|375|288|200
Synon: METB: M000028_DL-_correct
Synon: METB N: (2R)-2,5-diaminopentanoic acid
Synon: METB N: (2S)-2,5-diaminopentanoic acid
Synon: METB N: (R)-ornithine
Synon: METB N: (S)-2,5-Diaminopentanoate
Synon: METB N: (S)-2,5-Diaminopentanoic acid
Synon: METB N: (S)-2,5-diaminovaleric acid
Synon: METB N: (S)-ornithine
Synon: METB N: 2,5-diaminopentanoic acid
Synon: METB N: 2,5-Diaminovaleric acid
Synon: METB N: D-ornithine
Synon: METB N: L-ornithine
Synon: METB N: Orn
Synon: METB N: ornithine
Synon: METB N: Ornithine
Synon: METB N: Ornithine, D-
Synon: METB N: Ornithine, DL-
Synon: METB N: Ornithine, L-
Synon: METB N: Pentanoic acid, 2,5-diamino-, D-
Synon: METB N: Pentanoic acid, 2,5-diamino-, DL-
Synon: METB N: Pentanoic acid, 2,5-diamino-, L-
Synon: METB N: Valeric acid, 2,5-diamino-, D-
Synon: METB N: Valeric acid, 2,5-diamino-, DL-
Synon: METB N: Valeric acid, 2,5-diamino-, L-
Synon: METB CAS: 616-07-9
Synon: METB KEGG: C00077
Synon: METB MAPMAN: Ornithine
Synon: METB InChI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
Synon: METB InChIKey: AHLPHDHHMVZTML-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000028_D-_rare
Synon: METB N: (2R)-2,5-diaminopentanoic acid
Synon: METB N: (2S)-2,5-diaminopentanoic acid
Synon: METB N: (R)-ornithine
Synon: METB N: (S)-2,5-Diaminopentanoate
Synon: METB N: (S)-2,5-Diaminopentanoic acid
Synon: METB N: (S)-2,5-diaminovaleric acid
Synon: METB N: (S)-ornithine
Synon: METB N: 2,5-diaminopentanoic acid
Synon: METB N: 2,5-Diaminovaleric acid
Synon: METB N: D-ornithine
Synon: METB N: L-ornithine
Synon: METB N: Orn
Synon: METB N: ornithine
Synon: METB N: Ornithine
Synon: METB N: Ornithine, D-
Synon: METB N: Ornithine, DL-
Synon: METB N: Ornithine, L-
Synon: METB N: Pentanoic acid, 2,5-diamino-, D-
Synon: METB N: Pentanoic acid, 2,5-diamino-, DL-
Synon: METB N: Pentanoic acid, 2,5-diamino-, L-
Synon: METB N: Valeric acid, 2,5-diamino-, D-
Synon: METB N: Valeric acid, 2,5-diamino-, DL-
Synon: METB N: Valeric acid, 2,5-diamino-, L-
Synon: METB CAS: 348-66-3
Synon: METB KEGG: C00077
Synon: METB MAPMAN: Ornithine
Synon: METB InChI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1
Synon: METB InChIKey: AHLPHDHHMVZTML-SCSAIBSYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000028_L-_preferred
Synon: METB N: (2R)-2,5-diaminopentanoic acid
Synon: METB N: (2S)-2,5-diaminopentanoic acid
Synon: METB N: (R)-ornithine
Synon: METB N: (S)-2,5-Diaminopentanoate
Synon: METB N: (S)-2,5-Diaminopentanoic acid
Synon: METB N: (S)-2,5-diaminovaleric acid
Synon: METB N: (S)-ornithine
Synon: METB N: 2,5-diaminopentanoic acid
Synon: METB N: 2,5-Diaminovaleric acid
Synon: METB N: D-ornithine
Synon: METB N: L-ornithine
Synon: METB N: Orn
Synon: METB N: ornithine
Synon: METB N: Ornithine
Synon: METB N: Ornithine, D-
Synon: METB N: Ornithine, DL-
Synon: METB N: Ornithine, L-
Synon: METB N: Pentanoic acid, 2,5-diamino-, D-
Synon: METB N: Pentanoic acid, 2,5-diamino-, DL-
Synon: METB N: Pentanoic acid, 2,5-diamino-, L-
Synon: METB N: Valeric acid, 2,5-diamino-, D-
Synon: METB N: Valeric acid, 2,5-diamino-, DL-
Synon: METB N: Valeric acid, 2,5-diamino-, L-
Synon: METB CAS: 70-26-8
Synon: METB KEGG: C00077
Synon: METB MAPMAN: Ornithine
Synon: METB InChI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
Synon: METB InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/86ec8ae9-56be-4891-89ca-04c1d4820ab7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H52N2O2Si5
MW: 493,067
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1656
Num Peaks: 109
 70 4; 71 6; 76 2; 84 4; 85 2; 
 86 151; 87 8; 88 3; 98 4; 99 59; 
 100 108; 101 11; 102 24; 103 4; 110 4; 
 112 33; 113 5; 114 15; 115 8; 116 9; 
 117 9; 118 1; 119 3; 126 90; 127 8; 
 128 9; 129 6; 130 76; 131 38; 132 9; 
 133 41; 134 6; 140 22; 142 82; 143 12; 
 144 7; 146 35; 152 3; 154 7; 156 5; 
 157 3; 158 8; 159 3; 160 11; 161 4; 
 168 2; 172 66; 174 342; 175 48; 176 27; 
 177 5; 180 11; 185 3; 186 16; 187 5; 
 188 7; 191 7; 197 3; 198 14; 199 4; 
 200 103; 201 24; 202 11; 204 12; 207 2; 
 212 5; 214 1000; 215 205; 216 101; 217 13; 
 218 6; 219 3; 220 2; 230 2; 241 6; 
 244 2; 246 14; 247 5; 248 13; 249 5; 
 260 4; 261 9; 262 4; 275 9; 288 69; 
 289 27; 290 15; 291 7; 292 18; 293 7; 
 294 4; 301 3; 315 4; 316 6; 317 2; 
 330 5; 331 15; 332 6; 359 3; 375 158; 
 376 58; 377 44; 378 7; 403 9; 404 5; 
 449 4; 477 30; 478 13; 479 8; 

Name: M000000_A204004-101-xxx_NA_708521,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 708521,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A204004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A204004-101-xxx_
Synon: MST SEL MASS: 373|345|257|285|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4e1e692f-be7f-4eb6-be43-77041dfe8435.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1657
Num Peaks: 25
 79 101; 103 258; 117 198; 133 325; 134 57; 
 191 76; 218 146; 257 247; 258 57; 285 220; 
 286 50; 331 68; 343 50; 344 50; 345 465; 
 346 158; 347 81; 358 106; 372 75; 373 1000; 
 374 357; 375 174; 404 130; 405 50; 419 50; 

Name: M000000_A204005-101-xxx_NA_706233,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 706233,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A204005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A204005-101-xxx_
Synon: MST SEL MASS: 217|437|257|103|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a6ac2541-f133-40be-8f2b-733eed04cb22.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1658
Num Peaks: 84
 71 133; 72 28; 81 32; 85 106; 86 115; 
 88 28; 89 87; 90 18; 91 64; 96 133; 
 97 32; 99 28; 100 28; 101 32; 103 344; 
 104 32; 105 32; 109 18; 111 23; 113 69; 
 114 18; 115 41; 116 41; 117 142; 119 83; 
 127 23; 129 257; 130 64; 131 32; 133 87; 
 141 32; 143 18; 145 28; 153 78; 155 23; 
 157 28; 158 18; 160 23; 161 18; 163 46; 
 169 32; 172 28; 173 32; 174 271; 175 60; 
 176 46; 179 28; 180 37; 189 32; 191 50; 
 205 60; 207 18; 209 18; 214 28; 215 41; 
 217 1000; 218 248; 219 92; 222 23; 229 18; 
 230 32; 233 18; 239 37; 243 46; 249 23; 
 252 23; 253 23; 254 18; 257 73; 261 28; 
 262 46; 273 23; 277 18; 307 18; 311 18; 
 319 23; 322 18; 339 18; 340 37; 341 23; 
 342 18; 370 23; 437 55; 438 23; 

Name: M000211_A204006-101-xxx_NA_711358,31_PRED_MDN35_FAME_Cinnamic acid, 3,4-dimethoxy-, trans- (1TMS)
Synon: MST N: Cinnamic acid, 3,4-dimethoxy-, trans- (1TMS)
Synon: RI: 711358,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A204006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A204006-101-xxx_
Synon: MST SEL MASS: 265|280|221|191|163
Synon: METB: M000211_E-_preferred
Synon: METB N: (E)-3-(3,4-Dimethoxy-phenyl)-acrylic acid
Synon: METB N: 2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-
Synon: METB N: 3,4-dimethoxycinnamic acid
Synon: METB N: 3,4-Dimethoxycinnamic acid
Synon: METB N: Caffeic acid dimethyl ether
Synon: METB N: Cinnamic acid, 3,4-dimethoxy-
Synon: METB N: Cinnamic acid, 3,4-dimethoxy-, trans-
Synon: METB CAS: 2316-26-9
Synon: METB MAPMAN: 3,4-Dimethoxycinnamate
Synon: METB InChI: InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+
Synon: METB InChIKey: HJBWJAPEBGSQPR-GQCTYLIASA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/26ff6c3a-82e1-4b56-bac0-6efc87f9de6e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C14H20O4Si
MW: 280,392
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1659
Num Peaks: 103
 71 5; 76 159; 77 247; 78 33; 79 94; 
 80 8; 81 6; 82 9; 83 8; 85 7; 
 87 16; 88 31; 89 194; 90 63; 91 237; 
 92 52; 93 12; 94 10; 96 7; 99 8; 
 101 32; 102 114; 103 90; 104 33; 105 108; 
 106 12; 107 17; 109 6; 111 17; 115 18; 
 116 25; 117 62; 118 100; 119 162; 120 44; 
 121 15; 122 8; 123 5; 124 4; 125 6; 
 129 15; 130 26; 131 40; 132 104; 133 146; 
 134 14; 135 15; 137 4; 138 7; 142 5; 
 143 5; 144 6; 145 46; 146 26; 151 181; 
 152 17; 159 12; 160 40; 161 42; 162 60; 
 163 138; 164 54; 165 14; 166 7; 173 6; 
 174 4; 175 41; 176 34; 177 12; 178 5; 
 179 9; 181 3; 189 21; 190 18; 191 1000; 
 192 118; 193 19; 195 31; 196 5; 203 8; 
 204 8; 205 105; 206 55; 207 19; 208 5; 
 219 9; 221 483; 222 86; 223 25; 234 5; 
 235 3; 237 4; 249 17; 250 4; 264 4; 
 265 516; 266 102; 267 29; 268 4; 280 535; 
 281 105; 282 30; 283 4; 

Name: M000212_A204007-101-xxx_NA_753001,19_TRUE_MDN35_FAME_Cinnamic acid, 3,5-dimethoxy-, trans- (1TMS)
Synon: MST N: Cinnamic acid, 3,5-dimethoxy-, trans- (1TMS)
Synon: RI: 753001,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A204007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A204007-101-xxx_
Synon: MST SEL MASS: 265|280|221|191|163
Synon: METB: M000212_E-_preferred
Synon: METB N: 2-Propenoic acid, 3-(3,5-dimethoxyphenyl)-
Synon: METB N: 3,5-Dimethoxycinnamic acid
Synon: METB N: 3,5-Dimethoxycinnamic acid (predominantly trans)
Synon: METB N: Cinnamic acid, 3,5-dimethoxy-
Synon: METB N: Cinnamic acid, 3,5-dimethoxy-, trans-
Synon: METB CAS: 16909-11-8
Synon: METB MAPMAN: 3,5-Dimethoxycinnamate
Synon: METB InChI: InChI=1S/C11H12O4/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2/h3-7H,1-2H3,(H,12,13)/b4-3+
Synon: METB InChIKey: VLSRUFWCGBMYDJ-ONEGZZNKSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5a450fcc-3d73-477c-aff1-b800448dab2d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C14H20O4Si
MW: 280,392
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1660
Num Peaks: 222
 70 10; 71 8; 72 31; 76 246; 77 395; 
 78 62; 79 120; 80 12; 81 10; 82 5; 
 83 12; 84 6; 85 26; 86 19; 87 31; 
 88 89; 89 349; 90 164; 91 300; 92 83; 
 93 18; 94 17; 95 12; 96 7; 97 3; 
 98 8; 99 26; 100 9; 101 23; 102 176; 
 103 314; 104 62; 105 183; 106 23; 107 41; 
 108 7; 109 11; 110 4; 111 7; 112 1; 
 113 2; 114 3; 115 28; 116 40; 117 170; 
 118 125; 119 173; 120 143; 121 33; 122 35; 
 123 8; 124 3; 125 4; 126 2; 127 4; 
 128 4; 129 30; 130 29; 131 64; 132 188; 
 133 295; 134 38; 135 27; 136 5; 137 7; 
 138 9; 139 58; 140 5; 141 2; 142 10; 
 143 10; 144 15; 145 35; 146 25; 150 7; 
 151 20; 152 256; 153 27; 154 4; 155 1; 
 156 1; 157 2; 158 3; 159 26; 160 30; 
 161 72; 162 58; 163 199; 164 32; 165 14; 
 166 4; 167 2; 168 1; 169 1; 170 0; 
 171 1; 172 1; 173 7; 174 7; 175 70; 
 176 58; 177 23; 178 21; 179 13; 180 3; 
 181 5; 182 3; 183 1; 184 1; 185 1; 
 186 1; 187 3; 188 3; 189 50; 190 25; 
 191 1000; 192 122; 193 22; 194 4; 195 8; 
 196 3; 197 1; 198 0; 199 0; 200 0; 
 201 1; 202 1; 203 5; 204 5; 205 274; 
 206 70; 207 28; 208 13; 209 4; 210 1; 
 211 2; 212 2; 213 2; 214 2; 215 2; 
 216 3; 217 3; 218 3; 219 20; 220 9; 
 221 798; 222 153; 223 44; 224 6; 225 1; 
 226 1; 227 0; 228 0; 229 0; 230 0; 
 231 1; 232 1; 233 4; 234 5; 235 9; 
 236 4; 237 7; 238 3; 239 3; 240 2; 
 241 1; 242 1; 243 1; 244 1; 245 1; 
 246 2; 247 3; 248 2; 249 25; 250 7; 
 251 4; 252 3; 253 2; 254 1; 255 1; 
 256 0; 257 0; 261 0; 262 0; 263 3; 
 264 5; 265 740; 266 148; 267 44; 268 6; 
 269 1; 270 1; 271 1; 272 2; 273 2; 
 274 2; 275 1; 276 1; 277 1; 278 1; 
 279 70; 280 719; 281 144; 282 41; 283 6; 
 284 1; 285 0; 286 0; 287 0; 288 0; 
 297 0; 298 0; 299 0; 300 0; 301 0; 
 314 0; 315 0; 316 0; 317 0; 508 0; 
 553 0; 568 0; 

Name: M000000_A204012-101-xxx_NA_709907,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 709907,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A204012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A204012-101-xxx_
Synon: MST SEL MASS: 319|333|205|229|248
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c6dc0f2d-f20d-4f50-b81e-6b0092b1d3d0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1661
Num Peaks: 44
 72 58; 89 77; 103 247; 104 39; 116 135; 
 117 96; 129 135; 131 343; 132 39; 133 96; 
 143 58; 144 39; 157 116; 189 96; 190 39; 
 191 58; 204 77; 205 728; 206 135; 207 58; 
 217 266; 218 77; 219 58; 221 39; 229 96; 
 230 39; 248 39; 249 39; 277 39; 284 58; 
 292 96; 293 39; 305 96; 306 39; 307 39; 
 319 1000; 320 266; 321 154; 322 39; 333 227; 
 334 58; 335 39; 362 39; 447 19; 

Name: M000312_A204015-101-xxx_NA_641273,75_TRUE_MDN35_FAME_Gluconic acid, 2-amino-2-deoxy- (7TMS)
Synon: MST N: Gluconic acid, 2-amino-2-deoxy- (7TMS)
Synon: RI: 641273,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A204015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A204015-101-xxx_
Synon: MST SEL MASS: 291|319|332|420|510
Synon: METB: M000312_DL-_correct
Synon: METB N: (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid
Synon: METB N: (3R,4S,5R)-3,4,5,6-tetrahydroxynorleucine
Synon: METB N: 2- Amino- 2- deoxy- D- Gluconic acid
Synon: METB N: 2,6-Diethylaniline-d15
Synon: METB N: 2-Amino-2-deoxy-D-gluconate
Synon: METB N: 2-amino-2-deoxy-D-gluconic acid
Synon: METB N: 2-Amino-2-deoxy-D-gluconic acid
Synon: METB N: D- Glucosaminic acid
Synon: METB N: D-glucosaminate
Synon: METB N: D-Glucosaminic acid
Synon: METB N: Gluconic acid, 2-amino-2-deoxy-
Synon: METB N: Glucosaminate
Synon: METB N: Glucosaminic acid
Synon: METB KEGG: C03752
Synon: METB MAPMAN: Glucosaminate
Synon: METB InChI: InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)
Synon: METB InChIKey: UFYKDFXCZBTLOO-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hexonic, amine)
Synon: METB: M000312_D-_preferred
Synon: METB N: (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid
Synon: METB N: (3R,4S,5R)-3,4,5,6-tetrahydroxynorleucine
Synon: METB N: 2- Amino- 2- deoxy- D- Gluconic acid
Synon: METB N: 2,6-Diethylaniline-d15
Synon: METB N: 2-Amino-2-deoxy-D-gluconate
Synon: METB N: 2-amino-2-deoxy-D-gluconic acid
Synon: METB N: 2-Amino-2-deoxy-D-gluconic acid
Synon: METB N: D- Glucosaminic acid
Synon: METB N: D-glucosaminate
Synon: METB N: D-Glucosaminic acid
Synon: METB N: Gluconic acid, 2-amino-2-deoxy-
Synon: METB N: Glucosaminate
Synon: METB N: Glucosaminic acid
Synon: METB CAS: 3646-68-2
Synon: METB KEGG: C03752
Synon: METB MAPMAN: Glucosaminate
Synon: METB InChI: InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1
Synon: METB InChIKey: UFYKDFXCZBTLOO-TXICZTDVSA-N
Synon: METB CLASS: Acid (Hexonic, amine)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/038cb062-2700-4647-bf51-2c20b53180fb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H69NO6Si7
MW: 700,439
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1662
Num Peaks: 254
 70 28; 71 15; 76 38; 77 54; 80 23; 
 82 9; 83 67; 84 18; 85 25; 86 60; 
 87 39; 88 24; 89 121; 90 12; 91 8; 
 92 4; 93 2; 94 8; 96 12; 97 5; 
 98 9; 99 28; 100 451; 101 301; 102 107; 
 103 1000; 104 98; 105 50; 106 15; 107 2; 
 110 7; 111 12; 112 11; 113 23; 114 16; 
 115 47; 116 39; 117 521; 118 58; 119 50; 
 120 6; 121 3; 122 1; 124 6; 125 4; 
 126 15; 127 13; 128 44; 129 701; 130 145; 
 131 191; 132 115; 133 314; 134 50; 135 28; 
 136 4; 137 2; 140 19; 141 12; 142 73; 
 143 77; 144 36; 145 27; 146 47; 150 20; 
 151 8; 152 40; 153 7; 154 8; 155 7; 
 156 13; 157 281; 158 58; 159 40; 160 23; 
 161 13; 162 13; 163 34; 164 7; 165 3; 
 166 13; 167 3; 168 122; 169 23; 170 14; 
 171 7; 172 42; 173 19; 174 25; 175 25; 
 176 10; 177 14; 178 4; 179 3; 180 7; 
 181 2; 182 4; 183 2; 184 3; 185 3; 
 186 6; 187 6; 188 38; 189 111; 190 47; 
 191 76; 192 15; 193 8; 194 2; 195 2; 
 196 18; 197 4; 198 4; 199 2; 200 23; 
 201 18; 202 37; 203 165; 204 142; 205 694; 
 206 142; 207 75; 208 12; 209 4; 212 10; 
 213 4; 214 22; 215 13; 216 126; 217 461; 
 218 695; 219 225; 220 75; 221 65; 222 15; 
 223 7; 224 3; 226 6; 228 13; 229 102; 
 230 41; 231 29; 232 16; 233 5; 234 3; 
 235 2; 238 2; 240 104; 241 24; 242 24; 
 243 8; 244 32; 245 13; 246 10; 247 5; 
 248 6; 249 4; 250 2; 251 2; 254 1; 
 256 5; 258 39; 259 10; 260 9; 261 3; 
 262 3; 265 3; 268 9; 269 2; 270 4; 
 272 1; 274 3; 276 13; 277 32; 278 12; 
 279 5; 280 2; 286 6; 288 6; 289 4; 
 290 28; 291 835; 292 260; 293 122; 294 27; 
 295 5; 300 3; 301 2; 302 3; 303 3; 
 304 52; 305 40; 306 19; 307 29; 308 8; 
 309 4; 314 5; 315 2; 316 4; 317 5; 
 318 10; 319 349; 320 136; 321 61; 322 15; 
 323 3; 328 3; 329 3; 330 61; 331 28; 
 332 171; 333 54; 334 26; 335 5; 336 1; 
 342 3; 344 2; 345 1; 348 2; 358 10; 
 359 3; 360 4; 362 2; 376 2; 378 3; 
 390 2; 394 2; 404 5; 405 3; 406 3; 
 419 4; 420 77; 421 34; 422 21; 423 6; 
 424 2; 432 6; 433 3; 434 3; 435 2; 
 447 2; 448 2; 450 2; 494 5; 495 3; 
 496 2; 509 2; 510 24; 511 12; 512 7; 
 513 3; 522 8; 523 5; 524 2; 

Name: M000820_A204016-101-xxx_NA_711723,88_PRED_MDN35_FAME_Morpholine, 4-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethyl-
Synon: MST N: Morpholine, 4-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethyl-
Synon: RI: 711723,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A204016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A204016-101-xxx_
Synon: MST SEL MASS: 128|303|288|173|91
Synon: METB: M000820_(2R,6S)_preferred
Synon: METB N: 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine
Synon: METB N: 4-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine
Synon: METB N: Corbel
Synon: METB N: Fenpropemorph
Synon: METB N: fenpropimorph
Synon: METB N: FENPROPIMORPH
Synon: METB N: Mistral
Synon: METB N: Morpholine, 4-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethyl-
Synon: METB CAS: 67306-03-0
Synon: METB KEGG: C18787
Synon: METB InChI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3
Synon: METB InChIKey: RYAUSSKQMZRMAI-UHFFFAOYSA-N
Synon: METB CLASS: Alkaloid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f964fb6e-261d-4d23-a69a-f826922addb1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H33NO
MW: 303,483
CAS#: 67306-03-0
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1663
Num Peaks: 72
 70 113; 71 33; 72 8; 76 1; 77 14; 
 78 6; 79 8; 80 1; 81 2; 82 7; 
 83 5; 84 38; 85 9; 86 32; 87 2; 
 88 1; 89 7; 90 3; 91 78; 92 6; 
 93 2; 94 2; 95 3; 96 4; 97 5; 
 98 6; 100 5; 101 1; 102 2; 103 8; 
 104 9; 105 24; 106 2; 107 1; 108 1; 
 110 35; 111 3; 112 3; 113 1; 114 4; 
 115 30; 116 10; 117 54; 118 6; 119 7; 
 126 7; 127 5; 128 1000; 129 100; 130 13; 
 131 36; 132 23; 133 3; 140 2; 141 3; 
 142 2; 143 4; 144 2; 145 41; 146 5; 
 154 1; 155 2; 156 1; 157 1; 159 8; 
 160 7; 161 1; 173 17; 174 2; 302 1; 
 303 13; 304 3; 

Name: M001133_A204017-101-xxx_NA_743609,5_TRUE_MDN35_FAME_Histidine, N-tau-methyl- (3TMS)
Synon: MST N: Histidine, N-tau-methyl- (3TMS)
Synon: RI: 743609,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A204017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A204017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001133_L-_correct
Synon: METB N: (2S)-2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid
Synon: METB N: 1-methylhistidine
Synon: METB N: 1-methyl-L-histidine
Synon: METB N: 1-Methyl-L-histidine
Synon: METB N: 3-Methyl-L-histidine (archaic)
Synon: METB N: Histidine, N-tau-methyl-
Synon: METB N: N(Tau)-Methyl-L-Histidine
Synon: METB N: N(tele)-methyl-L-histidine
Synon: METB N: Ntau-Methyl-L-histidine
Synon: METB CAS: 332-80-9
Synon: METB KEGG: C01152
Synon: METB InChI: InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
Synon: METB InChIKey: BRMWTNUJHUMWMS-LURJTMIESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/abd69301-3773-45aa-b5a5-9a45766df0c2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H35N3O2Si3
MW: 385,725
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1664
Num Peaks: 277
 70 59; 72 118; 76 23; 77 21; 78 5; 
 79 7; 80 16; 81 130; 82 28; 83 47; 
 84 103; 85 44; 86 56; 87 25; 88 11; 
 89 6; 90 2; 91 2; 92 4; 93 8; 
 94 14; 95 1000; 96 453; 97 181; 98 44; 
 99 23; 100 790; 101 97; 102 46; 103 106; 
 104 20; 105 16; 106 8; 107 38; 108 21; 
 109 28; 110 25; 111 13; 112 125; 113 41; 
 114 33; 115 31; 116 22; 117 42; 118 10; 
 119 18; 120 5; 121 10; 122 11; 123 19; 
 124 17; 125 17; 126 100; 127 20; 128 13; 
 130 131; 131 131; 132 42; 133 129; 134 26; 
 135 56; 136 10; 137 24; 138 8; 139 37; 
 140 24; 141 14; 142 12; 143 7; 144 7; 
 145 3; 146 36; 150 22; 151 28; 152 12; 
 153 75; 154 19; 155 8; 156 6; 157 6; 
 158 18; 159 6; 160 7; 161 7; 162 3; 
 163 14; 164 18; 165 36; 166 12; 167 35; 
 168 226; 169 294; 170 54; 171 15; 172 185; 
 173 37; 174 30; 175 8; 176 4; 177 2; 
 178 14; 179 20; 180 222; 181 70; 182 18; 
 183 6; 184 5; 185 2; 186 3; 187 5; 
 188 14; 189 9; 190 11; 191 440; 192 86; 
 193 41; 194 74; 195 20; 196 47; 197 17; 
 198 6; 199 3; 200 4; 201 1; 202 12; 
 203 4; 204 34; 205 11; 206 11; 207 5; 
 208 11; 209 9; 210 4; 211 5; 212 3; 
 213 5; 214 2; 215 1; 216 2; 217 1; 
 218 10; 219 3; 220 4; 221 3; 222 8; 
 223 4; 224 4; 225 4; 226 3; 227 6; 
 228 2; 229 1; 230 1; 231 1; 232 7; 
 233 3; 234 2; 235 2; 236 4; 237 6; 
 238 10; 239 6; 240 3; 241 5; 242 2; 
 243 12; 244 4; 245 2; 246 56; 247 18; 
 248 10; 249 2; 250 3; 251 2; 252 54; 
 253 17; 254 14; 255 7; 256 2; 257 1; 
 258 1; 259 0; 260 2; 261 1; 262 1; 
 263 1; 264 1; 265 1; 266 4; 267 8; 
 268 817; 269 214; 270 83; 271 20; 272 5; 
 273 2; 274 2; 275 18; 276 6; 277 3; 
 278 1; 279 1; 280 10; 281 3; 282 9; 
 283 3; 284 1; 285 1; 286 1; 287 1; 
 288 1; 289 7; 290 497; 291 144; 292 70; 
 293 14; 294 5; 295 2; 296 3; 297 1; 
 298 1; 299 1; 300 1; 301 0; 303 1; 
 304 0; 305 0; 310 0; 311 0; 312 1; 
 315 0; 316 0; 318 0; 324 0; 326 3; 
 327 2; 328 1; 329 3; 330 2; 331 0; 
 340 1; 341 6; 342 154; 343 93; 344 43; 
 345 14; 346 4; 347 1; 349 0; 352 0; 
 353 1; 354 1; 355 1; 356 2; 357 1; 
 358 1; 359 1; 360 1; 361 1; 362 1; 
 363 1; 364 1; 365 0; 367 0; 368 1; 
 369 9; 370 203; 371 82; 372 36; 373 9; 
 374 2; 384 0; 385 4; 386 2; 387 0; 
 394 0; 580 0; 

Name: M000000_A204019-101-xxx_NA_714048,5_PRED_MDN35_FAME_NA_234_124_81
Synon: MST N: NA_234_124_81
Synon: RI: 714048,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A204019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A204019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ebd784eb-54db-47ad-a346-4555aa8212bd.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1665
Num Peaks: 224
 70 25; 71 45; 72 7; 76 6; 77 416; 
 78 103; 79 594; 80 130; 81 607; 82 127; 
 83 97; 84 35; 85 20; 86 4; 87 3; 
 88 2; 89 14; 90 6; 91 495; 92 97; 
 93 577; 94 175; 95 395; 96 86; 97 74; 
 98 30; 99 5; 100 2; 101 2; 102 7; 
 103 35; 104 21; 105 246; 106 85; 107 394; 
 108 363; 109 519; 110 120; 111 172; 112 31; 
 113 4; 114 2; 115 42; 116 15; 117 65; 
 118 49; 119 125; 120 62; 121 303; 122 148; 
 123 303; 124 1000; 125 105; 126 17; 127 7; 
 128 18; 129 21; 130 9; 131 68; 132 43; 
 133 103; 134 76; 135 230; 136 328; 137 110; 
 138 80; 139 10; 140 3; 141 4; 142 3; 
 143 16; 144 8; 145 60; 146 30; 150 60; 
 151 49; 152 7; 153 2; 154 1; 155 1; 
 156 1; 157 4; 158 15; 159 103; 160 39; 
 161 49; 162 18; 163 95; 164 47; 165 9; 
 168 1; 169 1; 170 1; 171 2; 172 2; 
 173 42; 174 12; 175 12; 176 43; 177 163; 
 178 77; 179 29; 180 2; 181 1; 182 1; 
 183 3; 184 1; 185 1; 186 1; 187 11; 
 188 17; 189 7; 190 3; 191 176; 192 35; 
 193 3; 196 0; 197 0; 198 2; 199 1; 
 200 1; 201 15; 202 4; 203 2; 204 1; 
 205 25; 206 276; 207 57; 208 7; 209 1; 
 210 0; 212 0; 215 2; 216 22; 217 9; 
 218 1; 219 18; 220 4; 222 0; 223 1; 
 224 1; 225 1; 226 1; 227 0; 228 0; 
 229 0; 230 0; 231 0; 232 2; 233 2; 
 234 280; 235 48; 236 3; 238 0; 247 0; 
 249 0; 250 0; 251 0; 253 0; 265 0; 
 267 0; 268 0; 278 0; 280 0; 290 0; 
 293 0; 299 0; 300 0; 305 0; 321 0; 
 323 0; 330 0; 333 0; 336 0; 341 0; 
 349 0; 352 0; 367 0; 374 0; 379 0; 
 381 0; 384 0; 386 0; 402 0; 423 0; 
 424 0; 429 0; 430 0; 433 0; 443 0; 
 444 0; 457 0; 461 0; 464 0; 468 0; 
 475 0; 478 0; 480 0; 481 0; 485 0; 
 487 0; 490 0; 502 0; 505 0; 509 0; 
 515 0; 520 0; 525 0; 536 0; 537 0; 
 539 0; 541 0; 546 0; 547 0; 549 0; 
 553 0; 554 0; 566 0; 567 0; 572 0; 
 577 0; 592 0; 599 0; 600 0; 

Name: M000000_A204020-101-xxx_NA_711863,69_PRED_MDN35_FAME_D204282
Synon: MST N: D204282
Synon: RI: 711863,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A204020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A204020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a746bfcc-ae2b-44b1-ac6e-a04262245bc7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1666
Num Peaks: 30
 72 27; 79 12; 85 53; 87 4; 89 21; 
 101 95; 103 313; 113 20; 116 23; 129 783; 
 130 83; 131 59; 133 148; 143 87; 157 23; 
 163 6; 169 36; 173 15; 186 164; 189 92; 
 191 147; 203 16; 204 447; 205 78; 206 6; 
 217 1000; 218 304; 219 63; 243 17; 319 10; 

Name: M000000_A204021-101-xxx_NA_709629_PRED_MDN35_FAME_Myristic-acid-amide_1TMS
Synon: MST N: Myristic-acid-amide_1TMS
Synon: RI: 709629
Synon: RI MDN35 FAME: PRED
Synon: MST: A204021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A204021-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/456d4968-c221-4d51-b560-87865c34d0e6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1667
Num Peaks: 147
 70 72; 71 49; 72 50; 76 54; 77 36; 
 78 3; 79 20; 80 10; 81 24; 82 91; 
 83 91; 84 38; 85 28; 86 13; 87 5; 
 88 3; 89 11; 90 13; 91 22; 92 3; 
 93 18; 94 12; 95 17; 96 140; 97 176; 
 98 33; 99 14; 100 68; 101 11; 102 8; 
 103 3; 104 1; 105 3; 106 1; 107 9; 
 108 8; 109 8; 110 135; 111 67; 112 15; 
 113 9; 114 10; 115 106; 116 622; 117 65; 
 118 24; 119 2; 120 1; 121 4; 122 8; 
 123 4; 124 67; 125 18; 126 10; 128 177; 
 129 35; 131 1000; 132 133; 133 49; 134 4; 
 135 3; 136 5; 137 2; 138 36; 139 8; 
 140 7; 141 3; 142 32; 144 216; 145 38; 
 146 11; 150 2; 152 38; 153 6; 154 8; 
 155 2; 156 14; 157 3; 158 42; 159 8; 
 160 2; 164 2; 165 1; 166 45; 167 6; 
 168 8; 169 4; 170 21; 171 4; 172 17; 
 173 11; 174 2; 178 1; 180 24; 181 4; 
 182 2; 184 17; 185 3; 186 30; 187 7; 
 188 2; 194 5; 195 1; 196 1; 198 13; 
 199 2; 200 23; 201 5; 202 1; 203 3; 
 208 2; 210 2; 212 11; 213 2; 214 9; 
 215 2; 216 1; 224 4; 226 7; 227 2; 
 228 8; 229 2; 230 1; 238 1; 240 8; 
 241 1; 242 10; 243 2; 244 1; 254 6; 
 255 1; 256 19; 257 5; 258 1; 268 3; 
 270 13; 271 3; 282 10; 284 401; 285 90; 
 286 22; 287 3; 298 12; 299 26; 300 11; 
 301 2; 356 1; 

Name: M000483_A205001-101-xxx_NA_697328,75_TRUE_MDN35_FAME_Hexadecanoic acid (1TMS)
Synon: MST N: Hexadecanoic acid (1TMS)
Synon: RI: 697328,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A205001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A205001-101-xxx_
Synon: MST SEL MASS: 313|328|117|201|145
Synon: METB: M000483_n-_preferred
Synon: METB N: 16:0
Synon: METB N: 1-Pentadecanecarboxylic acid
Synon: METB N: cetylic acid
Synon: METB N: CH3-[CH2]14-COOH
Synon: METB N: hexadecanoic acid
Synon: METB N: Hexadecanoic acid
Synon: METB N: Hexadecanoic acid, n-
Synon: METB N: hexadecoic acid
Synon: METB N: n-hexadecanoic acid
Synon: METB N: n-hexadecoic acid
Synon: METB N: palmitic acid
Synon: METB N: Palmitic acid
Synon: METB N: Palmitinsaeure
Synon: METB N: Pentadecanecarboxylic acid
Synon: METB CAS: 57-10-3
Synon: METB KEGG: C00249
Synon: METB MAPMAN: palmitic acid
Synon: METB InChI: InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
Synon: METB InChIKey: IPCSVZSSVZVIGE-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e8976ad5-04d7-4c42-8897-efcb2ca0a171.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H40O2Si
MW: 328,606
CAS#: NA
Comment: consensus spectrum of 18 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1672
Num Peaks: 108
 70 26; 71 42; 72 49; 76 67; 77 50; 
 79 31; 81 60; 82 9; 83 69; 84 28; 
 85 28; 86 13; 87 10; 88 7; 89 26; 
 90 4; 91 9; 93 19; 95 55; 96 8; 
 97 48; 98 38; 99 23; 100 9; 101 14; 
 102 4; 103 8; 105 26; 106 2; 107 10; 
 109 16; 110 3; 111 21; 112 10; 113 5; 
 115 9; 116 61; 117 1000; 118 96; 119 42; 
 121 7; 123 5; 125 5; 126 4; 127 5; 
 129 446; 130 56; 131 154; 132 394; 133 77; 
 134 18; 135 7; 139 4; 140 6; 141 3; 
 142 2; 143 35; 144 5; 145 229; 146 30; 
 153 3; 154 4; 155 4; 157 10; 158 2; 
 159 23; 160 4; 167 2; 168 2; 171 19; 
 172 3; 173 7; 174 7; 185 27; 186 4; 
 187 20; 188 5; 195 3; 199 6; 201 47; 
 202 8; 203 3; 213 6; 214 2; 215 6; 
 216 2; 227 7; 228 2; 229 10; 230 2; 
 241 4; 243 11; 255 2; 257 7; 269 19; 
 270 4; 271 4; 283 2; 285 17; 286 4; 
 299 4; 312 6; 313 291; 314 74; 315 19; 
 316 3; 328 22; 329 5; 

Name: M000257_A205002-101-xxx_NA_712510,25_TRUE_MDN35_FAME_Homoserine, O-succinyl- (3TMS)
Synon: MST N: Homoserine, O-succinyl- (3TMS)
Synon: RI: 712510,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A205002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A205002-101-xxx_
Synon: MST SEL MASS: 128|318|202|218|246
Synon: METB: M000257_D-_rare
Synon: METB N: Homoserine, O-succinyl-
Synon: METB N: O-Succinyl-L-homoserine
Synon: METB N: O-Succinyl-L-Homoserine
Synon: METB KEGG: C01118
Synon: METB MAPMAN: O-Succinylhomoserine
Synon: METB InChI: InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m1/s1
Synon: METB InChIKey: GNISQJGXJIDKDJ-RXMQYKEDSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000257_DL-_correct
Synon: METB N: Homoserine, O-succinyl-
Synon: METB N: O-Succinyl-L-homoserine
Synon: METB N: O-Succinyl-L-Homoserine
Synon: METB CAS: 1492-23-5
Synon: METB KEGG: C01118
Synon: METB MAPMAN: O-Succinylhomoserine
Synon: METB InChI: InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)
Synon: METB InChIKey: GNISQJGXJIDKDJ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/99aab0fc-e69e-422d-afff-d01ccaffde5e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C17H37NO6Si3
MW: 435,736
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1673
Num Peaks: 152
 70 6; 71 5; 72 23; 76 15; 77 9; 
 78 1; 79 2; 80 1; 81 1; 82 3; 
 83 5; 84 8; 85 8; 86 18; 87 6; 
 88 3; 89 5; 91 1; 95 1; 96 2; 
 97 2; 98 9; 99 6; 100 73; 101 19; 
 102 11; 103 17; 104 2; 105 3; 110 3; 
 111 1; 112 11; 113 3; 114 25; 115 14; 
 116 6; 117 12; 118 2; 119 3; 126 7; 
 127 4; 128 1000; 129 193; 130 91; 131 21; 
 132 13; 133 21; 134 5; 135 4; 136 1; 
 137 1; 138 4; 139 1; 140 4; 141 1; 
 142 3; 143 3; 144 9; 145 3; 146 8; 
 150 4; 151 2; 152 4; 153 1; 154 1; 
 156 19; 157 12; 158 17; 159 5; 160 3; 
 161 2; 162 1; 163 2; 171 1; 172 6; 
 173 68; 174 16; 175 35; 176 6; 177 3; 
 186 2; 187 1; 188 2; 189 1; 190 1; 
 191 3; 192 1; 193 1; 200 1; 201 1; 
 202 116; 203 30; 204 14; 205 4; 206 1; 
 207 1; 208 1; 209 0; 212 1; 214 1; 
 216 4; 217 3; 218 60; 219 21; 220 8; 
 221 3; 222 1; 228 16; 229 5; 230 53; 
 231 12; 232 7; 233 1; 244 2; 245 7; 
 246 42; 247 22; 248 7; 249 3; 250 1; 
 256 6; 257 1; 258 1; 263 1; 274 11; 
 275 4; 276 2; 291 1; 292 4; 293 2; 
 294 1; 302 3; 303 1; 304 1; 317 1; 
 318 99; 319 27; 320 17; 321 4; 322 1; 
 330 6; 331 2; 332 1; 346 1; 392 1; 
 402 1; 420 8; 421 4; 422 2; 435 4; 
 436 1; 437 1; 

Name: M000000_A205003-101-xxx_NA_712000,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 712000,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A205003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A205003-101-xxx_
Synon: MST SEL MASS: 140|170|110|90|78
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7d9d6c24-49fc-4869-a572-d478ebb2e23e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1674
Num Peaks: 96
 70 9; 71 13; 72 29; 76 7; 77 16; 
 78 64; 79 8; 80 7; 81 12; 82 15; 
 83 24; 84 14; 85 23; 86 6; 87 26; 
 89 6; 90 60; 91 18; 92 9; 93 10; 
 94 6; 95 10; 96 11; 97 34; 98 12; 
 99 13; 100 4; 101 10; 103 41; 105 5; 
 108 8; 109 10; 110 57; 111 12; 112 26; 
 113 4; 115 4; 119 8; 122 7; 123 4; 
 126 7; 127 5; 128 17; 129 25; 131 8; 
 132 5; 133 20; 134 19; 135 6; 136 29; 
 137 5; 138 7; 139 4; 140 1000; 141 87; 
 142 6; 145 4; 150 17; 153 11; 154 6; 
 157 7; 158 5; 163 5; 168 5; 169 7; 
 170 49; 171 13; 172 19; 173 7; 174 4; 
 184 12; 185 6; 187 4; 189 4; 191 6; 
 193 4; 205 11; 207 7; 217 59; 218 12; 
 220 24; 221 9; 222 18; 250 4; 257 4; 
 261 4; 277 4; 289 5; 290 22; 291 7; 
 292 31; 293 6; 294 13; 296 4; 305 4; 
 437 5; 

Name: M000000_A205004-101-xxx_NA_710962,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 710962,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A205004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A205004-101-xxx_
Synon: MST SEL MASS: 321|217|205|437|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3f8c5ef1-5c27-41af-a74e-1e5158c51a23.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1675
Num Peaks: 60
 70 37; 71 81; 72 96; 76 37; 77 67; 
 83 44; 85 67; 87 30; 89 104; 91 74; 
 97 30; 99 44; 101 81; 103 852; 104 89; 
 105 52; 113 30; 115 30; 117 259; 119 104; 
 127 37; 129 333; 130 37; 131 126; 132 44; 
 133 252; 134 30; 135 30; 141 37; 142 44; 
 143 89; 145 44; 157 74; 163 44; 169 37; 
 173 30; 174 30; 189 89; 191 96; 204 59; 
 205 170; 206 30; 207 59; 215 37; 217 1000; 
 218 222; 219 104; 221 37; 233 59; 257 44; 
 261 30; 262 37; 305 30; 307 59; 319 44; 
 321 385; 322 156; 323 81; 437 59; 438 30; 

Name: M000000_A205005-101-xxx_NA_712612,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 712612,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A205005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A205005-101-xxx_
Synon: MST SEL MASS: 360|259|117|313|331
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0841965a-18c3-497f-8759-3ea641234ddd.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1676
Num Peaks: 41
 89 66; 99 44; 103 66; 117 218; 127 44; 
 129 87; 131 87; 132 44; 133 153; 139 44; 
 141 44; 143 66; 144 22; 205 44; 214 44; 
 215 22; 217 44; 230 22; 240 22; 242 44; 
 243 22; 245 44; 257 22; 259 153; 260 22; 
 270 22; 288 22; 313 66; 314 22; 331 66; 
 332 44; 333 44; 334 22; 358 66; 360 1000; 
 361 279; 362 153; 363 22; 373 22; 448 44; 
 463 22; 

Name: M000000_A205006-101-xxx_NA_712851,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 712851,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A205006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A205006-101-xxx_
Synon: MST SEL MASS: 204|189|204|217|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a69f8168-4219-4e07-aa7a-1b31a2932d32.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1677
Num Peaks: 32
 70 137; 72 137; 76 137; 77 183; 78 228; 
 79 1000; 83 320; 84 183; 89 137; 100 457; 
 101 137; 103 457; 117 274; 129 228; 131 228; 
 133 274; 140 137; 151 137; 155 183; 157 91; 
 173 91; 189 137; 191 91; 204 635; 205 183; 
 207 137; 217 589; 218 137; 221 91; 233 91; 
 319 91; 331 137; 

Name: M000000_A205007-101-xxx_NA_714477,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 714477,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A205007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A205007-101-xxx_
Synon: MST SEL MASS: 204|189|204|217|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7f398bc1-94c3-4103-b006-48f43b68a804.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1678
Num Peaks: 34
 77 183; 78 183; 79 1000; 83 274; 84 183; 
 89 137; 91 137; 100 457; 101 137; 103 498; 
 117 954; 118 320; 129 365; 130 183; 131 274; 
 133 274; 142 183; 146 772; 155 183; 189 137; 
 191 183; 192 137; 204 635; 205 365; 207 183; 
 217 635; 218 183; 219 183; 221 137; 236 274; 
 248 137; 307 91; 319 228; 325 228; 

Name: M001039_A205008-101-xxx_NA_730258,06_TRUE_MDN35_FAME_Cysteinyl-glycine (3TMS)
Synon: MST N: Cysteinyl-glycine (3TMS)
Synon: RI: 730258,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A205008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A205008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001039_NA_correct
Synon: METB N: Cys-Gly
Synon: METB N: Cysteinylglycine
Synon: METB N: Cysteinyl-glycine
Synon: METB N: L-cysteinylglycine
Synon: METB N: N-L-cysteinylglycine
Synon: METB KEGG: C01419
Synon: METB InChI: InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1
Synon: METB InChIKey: ZUKPVRWZDMRIEO-VKHMYHEASA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3b41b43a-d433-4309-98a6-1cd5ea762520.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C14H34N2O3SSi3
MW: 394,754
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1679
Num Peaks: 287
 70 24; 71 15; 72 85; 76 41; 77 45; 
 78 3; 80 1; 81 11; 82 7; 83 7; 
 84 17; 85 26; 86 71; 87 22; 88 36; 
 89 15; 90 17; 91 94; 92 9; 93 12; 
 94 2; 95 3; 96 2; 97 2; 98 21; 
 99 12; 100 320; 101 101; 102 72; 103 19; 
 104 13; 105 19; 106 17; 107 3; 108 1; 
 109 1; 110 1; 111 1; 112 5; 113 17; 
 114 39; 115 80; 116 187; 117 52; 118 22; 
 119 21; 120 5; 121 2; 122 1; 123 0; 
 124 0; 125 7; 126 3; 127 6; 128 13; 
 129 34; 130 74; 131 34; 132 242; 133 54; 
 134 25; 135 6; 136 1; 137 1; 138 0; 
 139 1; 140 4; 141 30; 142 25; 143 13; 
 144 9; 145 6; 146 68; 150 10; 151 3; 
 152 1; 153 4; 154 7; 155 14; 156 11; 
 157 51; 158 107; 159 22; 160 18; 161 5; 
 162 3; 163 8; 164 2; 165 2; 166 1; 
 167 0; 168 0; 169 2; 170 2; 171 5; 
 172 16; 173 5; 174 8; 175 3; 176 9; 
 177 3; 178 2; 179 1; 180 0; 181 2; 
 182 1; 183 4; 184 3; 185 34; 186 7; 
 187 5; 188 7; 189 3; 190 5; 191 2; 
 192 1; 193 1; 194 0; 195 0; 196 0; 
 198 0; 200 2; 201 2; 202 2; 203 2; 
 204 16; 205 4; 206 4; 207 1; 208 0; 
 210 0; 211 0; 213 1; 214 1; 215 3; 
 216 3; 217 1; 218 4; 219 7; 220 1000; 
 221 227; 222 169; 223 29; 224 10; 225 2; 
 226 1; 227 1; 228 2; 229 2; 230 2; 
 231 2; 232 14; 233 4; 234 3; 235 1; 
 236 1; 237 1; 238 0; 239 1; 240 1; 
 241 2; 242 1; 243 2; 244 2; 245 2; 
 246 2; 247 5; 248 4; 249 1; 250 1; 
 251 0; 252 0; 253 0; 254 0; 255 1; 
 256 0; 257 2; 258 1; 259 2; 260 6; 
 261 2; 262 5; 263 2; 264 1; 265 0; 
 266 0; 267 0; 268 0; 269 0; 270 0; 
 271 2; 272 4; 273 10; 274 4; 275 214; 
 276 50; 277 22; 278 4; 279 1; 280 1; 
 281 0; 282 0; 283 0; 285 0; 286 0; 
 287 0; 288 1; 289 5; 290 11; 291 3; 
 292 2; 293 1; 294 1; 295 0; 296 0; 
 297 0; 298 0; 304 0; 305 1; 306 0; 
 307 1; 308 0; 309 1; 310 0; 311 0; 
 312 0; 313 0; 314 0; 315 0; 316 0; 
 317 0; 321 0; 323 0; 324 0; 325 0; 
 326 0; 327 0; 328 0; 329 0; 332 2; 
 333 1; 334 1; 335 0; 336 0; 337 0; 
 339 0; 340 0; 342 0; 343 0; 344 0; 
 345 0; 346 0; 347 1; 348 1; 349 0; 
 350 0; 351 0; 352 0; 353 0; 354 0; 
 356 0; 357 0; 359 0; 360 0; 361 5; 
 362 4; 363 2; 364 1; 365 0; 368 0; 
 371 0; 374 0; 377 0; 378 1; 379 26; 
 380 9; 381 6; 382 1; 383 0; 385 0; 
 387 0; 403 0; 404 0; 406 0; 419 0; 
 420 0; 421 0; 

Name: M001040_A205009-101-xxx_NA_723576,12_TRUE_MDN35_FAME_Indole-3-acetamide (3TMS)
Synon: MST N: Indole-3-acetamide (3TMS)
Synon: RI: 723576,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A205009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A205009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001040_NA_correct
Synon: METB N: 1H-indole-3-acetamide
Synon: METB N: 2-(1H-indol-3-yl)acetamide
Synon: METB N: 3-indoleacetamide
Synon: METB N: indole-3-acetamide
Synon: METB N: Indole-3-acetamide
Synon: METB N: indoleacetamide
Synon: METB CAS: 879-37-8
Synon: METB KEGG: C02693
Synon: METB InChI: InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
Synon: METB InChIKey: ZOAMBXDOGPRZLP-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3855a1a6-e410-4d58-b5d5-b8c456c02bb5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H34N2OSi3
MW: 390,743
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1680
Num Peaks: 187
 70 37; 71 16; 72 116; 76 44; 77 44; 
 78 7; 79 4; 80 1; 81 1; 82 1; 
 83 4; 84 82; 85 14; 86 11; 87 14; 
 88 4; 89 5; 90 3; 91 5; 92 2; 
 93 6; 94 2; 95 1; 98 4; 99 4; 
 100 78; 101 24; 102 37; 103 29; 104 6; 
 105 17; 106 3; 107 2; 108 0; 110 0; 
 112 0; 113 6; 114 4; 115 20; 116 8; 
 117 21; 118 5; 119 11; 120 3; 121 2; 
 122 0; 123 1; 125 0; 126 1; 127 6; 
 128 23; 129 151; 130 89; 131 76; 132 19; 
 133 20; 134 7; 135 3; 136 1; 137 0; 
 138 0; 139 1; 140 2; 141 2; 142 7; 
 143 14; 144 13; 145 44; 146 15; 150 3; 
 151 1; 152 0; 153 1; 154 5; 155 15; 
 156 27; 157 7; 158 11; 159 7; 160 14; 
 161 3; 162 1; 166 0; 168 2; 169 6; 
 170 23; 171 6; 172 23; 173 7; 174 5; 
 175 1; 176 0; 180 0; 181 1; 182 4; 
 183 3; 184 11; 185 6; 186 36; 187 17; 
 188 1000; 189 190; 190 93; 191 13; 192 2; 
 193 1; 194 1; 195 2; 196 1; 197 2; 
 198 5; 199 6; 200 60; 201 16; 202 396; 
 203 107; 204 28; 205 5; 206 1; 207 1; 
 209 1; 211 4; 212 2; 213 64; 214 15; 
 215 5; 216 5; 217 2; 218 2; 225 2; 
 226 1; 227 18; 228 100; 229 26; 230 10; 
 231 2; 232 2; 241 0; 242 0; 243 0; 
 244 2; 245 1; 246 2; 247 1; 255 0; 
 256 0; 257 0; 258 2; 259 1; 260 2; 
 261 1; 262 0; 271 0; 272 1; 274 2; 
 275 116; 276 35; 277 13; 278 2; 279 0; 
 284 0; 285 1; 286 0; 287 1; 290 3; 
 291 1; 299 1; 300 22; 301 7; 302 4; 
 303 2; 304 1; 305 0; 317 1; 318 4; 
 319 1; 320 0; 324 0; 374 1; 375 16; 
 376 7; 377 3; 378 1; 389 1; 390 7; 
 391 3; 392 1; 

Name: M001041_A205010-101-xxx_NA_687552,88_TRUE_MDN35_FAME_beta-D-Galactopyranoside, 1-isopropyl-, 1-thio- (4TMS)
Synon: MST N: beta-D-Galactopyranoside, 1-isopropyl-, 1-thio- (4TMS)
Synon: RI: 687552,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A205010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A205010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001041_NA_correct
Synon: METB N: beta-D-Galactopyranoside, 1-isopropyl-, 1-thio-
Synon: METB N: IPTG
Synon: METB N: isopropyl beta-D-1-thiogalactopyranoside
Synon: METB N: isopropyl beta-D-thiogalactopyranoside
Synon: METB N: isopropyl beta-D-thiogalactoside
Synon: METB N: isopropyl thiogalactoside
Synon: METB N: isopropyl-beta-D-thiogalactopyranoside
Synon: METB N: isopropyl-beta-D-thiogalactoside
Synon: METB InChI: InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1
Synon: METB InChIKey: BPHPUYQFMNQIOC-NXRLNHOXSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a0e04178-c333-452d-ae85-d3e65dc27cc1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H50O5SSi4
MW: 527,027
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1681
Num Peaks: 381
 70 16; 71 23; 72 69; 76 40; 77 41; 
 78 3; 80 2; 81 80; 82 7; 83 21; 
 84 6; 85 38; 86 7; 87 34; 88 11; 
 89 133; 90 16; 91 122; 92 11; 93 13; 
 94 3; 95 5; 96 2; 97 21; 98 6; 
 99 35; 100 6; 101 128; 102 21; 103 492; 
 104 50; 105 75; 106 7; 107 6; 108 1; 
 109 37; 110 3; 111 29; 112 5; 113 35; 
 114 7; 115 52; 116 40; 117 262; 118 29; 
 119 71; 120 8; 121 8; 122 1; 123 2; 
 124 1; 125 9; 126 3; 127 19; 128 5; 
 129 595; 130 74; 131 145; 132 40; 133 272; 
 134 39; 135 51; 136 6; 137 5; 138 1; 
 139 18; 140 4; 141 18; 142 13; 143 89; 
 144 14; 145 73; 146 13; 150 20; 151 13; 
 152 2; 153 20; 154 5; 155 89; 156 16; 
 157 84; 158 12; 159 18; 160 4; 161 27; 
 162 5; 163 21; 164 4; 165 7; 166 2; 
 167 5; 168 2; 169 490; 170 72; 171 39; 
 172 6; 173 14; 174 4; 175 21; 176 4; 
 177 39; 178 6; 179 5; 180 1; 181 8; 
 182 2; 183 16; 184 3; 185 8; 186 2; 
 187 7; 188 2; 189 100; 190 46; 191 167; 
 192 32; 193 18; 194 3; 195 2; 196 1; 
 197 2; 198 2; 199 9; 200 3; 201 9; 
 202 3; 203 50; 204 296; 205 112; 206 37; 
 207 20; 208 4; 209 3; 210 1; 211 2; 
 212 1; 213 3; 214 1; 215 15; 216 9; 
 217 1000; 218 218; 219 113; 220 18; 221 27; 
 222 6; 223 5; 224 1; 225 1; 226 1; 
 227 15; 228 4; 229 58; 230 27; 231 69; 
 232 17; 233 19; 234 5; 235 4; 236 2; 
 237 2; 238 1; 239 4; 240 1; 241 20; 
 242 7; 243 186; 244 50; 245 53; 246 13; 
 247 15; 248 4; 249 4; 250 2; 251 2; 
 252 1; 253 1; 254 1; 255 8; 256 3; 
 257 15; 258 4; 259 17; 260 4; 261 4; 
 262 2; 263 7; 264 3; 265 4; 266 1; 
 267 1; 268 0; 269 1; 270 1; 271 149; 
 272 37; 273 20; 274 4; 275 4; 276 1; 
 277 9; 278 8; 279 6; 280 2; 281 1; 
 282 0; 283 0; 284 0; 285 0; 286 0; 
 287 1; 288 1; 289 5; 290 2; 291 24; 
 292 8; 293 6; 294 2; 295 1; 296 0; 
 297 0; 298 0; 299 0; 300 0; 301 0; 
 302 0; 303 6; 304 4; 305 44; 306 21; 
 307 10; 308 3; 309 1; 310 1; 311 0; 
 312 0; 313 1; 314 0; 315 1; 316 1; 
 317 12; 318 8; 319 52; 320 18; 321 10; 
 322 3; 323 1; 324 1; 325 0; 326 0; 
 327 0; 328 0; 329 1; 330 1; 331 34; 
 332 28; 333 14; 334 5; 335 4; 336 2; 
 337 1; 338 0; 339 0; 340 0; 341 0; 
 342 0; 343 1; 344 1; 345 7; 346 4; 
 347 5; 348 2; 349 1; 350 0; 351 0; 
 352 0; 353 0; 354 0; 355 0; 356 0; 
 357 0; 358 0; 359 1; 360 6; 361 315; 
 362 108; 363 54; 364 13; 365 3; 366 1; 
 367 0; 368 0; 369 0; 370 0; 371 0; 
 372 0; 373 0; 375 0; 376 0; 377 0; 
 378 0; 379 3; 380 1; 381 1; 382 0; 
 383 0; 384 0; 385 0; 386 0; 387 0; 
 388 0; 389 0; 390 0; 391 0; 392 0; 
 393 1; 394 0; 395 0; 396 0; 397 0; 
 398 0; 399 0; 400 0; 401 0; 402 0; 
 403 0; 404 0; 405 0; 406 0; 407 0; 
 408 0; 409 0; 410 0; 411 0; 416 0; 
 417 0; 418 0; 419 0; 420 0; 421 4; 
 422 2; 423 1; 424 0; 425 0; 427 0; 
 433 0; 434 0; 435 1; 436 1; 437 0; 
 438 0; 439 0; 440 0; 449 0; 450 1; 
 451 4; 452 2; 453 1; 454 0; 455 0; 
 456 0; 459 0; 482 0; 483 0; 484 0; 
 485 0; 486 0; 509 0; 511 0; 512 0; 
 513 0; 525 0; 526 0; 527 0; 528 0; 
 529 0; 531 0; 546 0; 562 0; 587 0; 
 599 0; 

Name: M000000_A205012-101-xxx_NA_715704,31_PRED_MDN35_FAME_Dihydroxyphenylalanine_3TMS
Synon: MST N: Dihydroxyphenylalanine_3TMS
Synon: RI: 715704,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A205012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A205012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a975f6a9-3e65-4cc1-90aa-5c4d9dee522a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1682
Num Peaks: 188
 70 3; 71 5; 72 12; 76 12; 77 12; 
 78 5; 79 4; 80 1; 81 2; 83 6; 
 84 2; 85 3; 86 3; 87 18; 88 4; 
 89 6; 90 4; 91 15; 92 2; 93 2; 
 94 1; 95 4; 96 1; 97 2; 98 1; 
 99 2; 100 6; 101 3; 102 9; 103 13; 
 104 10; 105 13; 106 4; 107 2; 108 1; 
 109 1; 110 1; 111 1; 113 1; 114 1; 
 115 8; 116 4; 117 13; 118 5; 119 8; 
 120 2; 121 3; 122 1; 123 1; 124 1; 
 125 1; 127 1; 128 1; 129 3; 130 20; 
 131 28; 132 6; 133 20; 134 4; 135 7; 
 136 2; 137 3; 138 1; 141 1; 143 1; 
 144 1; 145 4; 146 41; 150 3; 151 14; 
 152 1; 153 1; 154 1; 157 2; 159 1; 
 160 2; 161 7; 162 4; 163 9; 164 3; 
 165 5; 166 10; 167 2; 168 1; 171 1; 
 173 1; 174 2; 175 3; 176 1; 177 17; 
 178 6; 179 275; 180 42; 181 25; 182 4; 
 183 1; 187 1; 188 2; 189 2; 190 10; 
 191 16; 192 7; 193 10; 194 2; 195 4; 
 196 1; 197 1; 203 2; 204 2; 205 4; 
 206 6; 207 12; 208 28; 209 9; 210 3; 
 211 1; 218 17; 219 34; 220 7; 221 4; 
 222 2; 223 9; 224 3; 225 1; 233 2; 
 234 1; 235 2; 237 8; 238 2; 239 1; 
 241 1; 248 1; 249 2; 251 6; 252 2; 
 253 5; 254 1; 263 1; 264 1; 265 5; 
 266 2; 267 1000; 268 296; 269 123; 270 22; 
 271 3; 273 2; 275 1; 277 2; 278 2; 
 279 1; 280 28; 281 9; 282 4; 290 1; 
 292 1; 293 4; 294 3; 295 10; 296 44; 
 297 11; 298 4; 302 1; 304 1; 306 31; 
 307 14; 308 13; 309 4; 310 3; 354 1; 
 368 1; 370 1; 374 1; 380 4; 381 6; 
 382 2; 383 1; 396 3; 397 1; 398 19; 
 399 6; 400 3; 411 1; 412 1; 413 22; 
 414 7; 415 3; 416 1; 

Name: M000000_A205013-101-xxx_NA_713163,94_PRED_MDN35_FAME_Unknown#sst-cgl-092
Synon: MST N: Unknown#sst-cgl-092
Synon: RI: 713163,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A205013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A205013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/603068a6-b9a0-4e6f-823e-fc14ef92a243.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1683
Num Peaks: 63
 70 441; 71 29; 72 59; 76 21; 77 21; 
 80 13; 85 32; 86 23; 99 29; 110 55; 
 113 27; 115 42; 120 17; 124 36; 127 76; 
 128 48; 129 561; 130 90; 133 107; 138 29; 
 140 34; 142 498; 143 107; 144 48; 152 34; 
 153 29; 156 250; 157 46; 166 17; 168 46; 
 170 69; 173 1000; 175 53; 182 103; 183 109; 
 184 38; 186 42; 188 17; 194 55; 198 36; 
 210 80; 212 27; 216 23; 226 29; 230 23; 
 242 122; 258 17; 271 13; 272 42; 274 38; 
 286 46; 300 124; 316 25; 328 15; 344 214; 
 345 55; 346 25; 359 13; 402 134; 403 48; 
 417 166; 418 53; 419 25; 

Name: M000000_A205014-101-xxx_NA_712926,06_PRED_MDN35_FAME_Unknown#sst-cgl-A15
Synon: MST N: Unknown#sst-cgl-A15
Synon: RI: 712926,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A205014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A205014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/88f0e976-fc0d-43f7-9983-b251c606fdc5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1684
Num Peaks: 111
 103 301; 104 28; 114 5; 150 4; 153 19; 
 157 35; 158 22; 163 12; 164 4; 169 8; 
 172 21; 176 5; 177 4; 178 3; 189 146; 
 190 50; 191 68; 193 8; 197 7; 203 25; 
 204 65; 205 336; 206 61; 207 38; 214 25; 
 217 1000; 218 248; 219 325; 220 53; 221 50; 
 222 9; 229 75; 230 26; 236 3; 240 11; 
 244 21; 245 13; 259 9; 265 5; 266 3; 
 277 14; 288 3; 290 4; 291 560; 292 165; 
 293 75; 294 11; 298 2; 304 219; 305 89; 
 306 48; 307 40; 308 12; 309 3; 317 18; 
 318 17; 319 153; 320 49; 321 21; 331 162; 
 332 367; 333 127; 334 57; 335 15; 336 3; 
 343 7; 355 5; 356 3; 358 25; 360 3; 
 378 8; 379 3; 380 2; 391 2; 392 9; 
 393 44; 394 18; 395 9; 407 2; 421 14; 
 422 106; 423 53; 424 26; 425 8; 431 1; 
 432 11; 433 6; 434 9; 435 5; 437 1; 
 439 1; 448 3; 449 2; 457 1; 459 1; 
 460 1; 475 1; 489 1; 498 1; 522 4; 
 523 2; 524 7; 525 4; 526 3; 527 2; 
 532 1; 539 1; 548 1; 562 1; 572 1; 
 580 1; 

Name: M000000_A206001-101-xxx_NA_716445,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 716445,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A206001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A206001-101-xxx_
Synon: MST SEL MASS: 174|449|86|117|146
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e117aee5-003a-4771-91fd-291eb0fa090d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1686
Num Peaks: 187
 70 28; 71 17; 72 20; 77 38; 81 37; 
 82 17; 83 13; 86 300; 87 27; 88 5; 
 90 3; 91 11; 93 24; 95 10; 96 4; 
 98 7; 100 149; 101 32; 102 84; 105 5; 
 106 4; 107 6; 109 20; 112 6; 113 9; 
 114 12; 115 15; 116 15; 117 180; 118 16; 
 119 11; 121 7; 122 4; 123 14; 124 3; 
 125 9; 128 8; 130 62; 131 20; 132 25; 
 133 44; 134 5; 135 6; 136 7; 137 4; 
 139 4; 142 13; 143 10; 144 13; 146 19; 
 150 4; 151 4; 156 5; 157 7; 158 34; 
 161 3; 162 6; 164 5; 170 6; 171 12; 
 172 37; 173 5; 174 1000; 175 167; 176 128; 
 177 15; 182 6; 186 8; 187 14; 188 10; 
 189 6; 191 11; 196 5; 199 6; 200 9; 
 201 5; 202 8; 203 4; 204 16; 207 9; 
 208 7; 211 8; 213 5; 217 8; 220 8; 
 226 4; 227 13; 233 7; 234 3; 235 3; 
 243 6; 244 4; 246 3; 248 8; 250 3; 
 252 9; 257 13; 258 8; 259 9; 261 6; 
 262 3; 264 8; 266 11; 269 6; 270 3; 
 271 3; 275 8; 276 6; 284 5; 285 7; 
 290 3; 291 3; 301 3; 303 5; 307 3; 
 309 4; 310 4; 311 3; 313 5; 317 5; 
 321 7; 322 5; 333 8; 334 4; 335 5; 
 337 3; 338 6; 339 3; 343 3; 344 4; 
 345 3; 346 3; 347 4; 348 10; 353 3; 
 354 3; 359 8; 361 8; 365 4; 367 3; 
 376 3; 377 5; 378 4; 389 4; 390 6; 
 392 5; 395 5; 411 4; 420 6; 421 4; 
 424 5; 425 3; 428 3; 435 3; 448 13; 
 449 47; 450 26; 451 18; 466 6; 467 3; 
 469 4; 470 5; 473 3; 475 4; 478 4; 
 484 3; 488 5; 493 3; 495 5; 498 7; 
 500 5; 507 3; 512 4; 514 5; 515 6; 
 525 3; 529 5; 530 3; 533 6; 534 8; 
 543 6; 547 5; 553 4; 557 4; 567 3; 
 575 3; 595 4; 

Name: M000000_A206002-101-xxx_NA_716911,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 716911,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A206002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A206002-101-xxx_
Synon: MST SEL MASS: 217|319|262|117|205
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/289483c5-eaf0-40e7-8e8a-15143a2bd9f9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1687
Num Peaks: 58
 71 30; 72 97; 76 44; 77 54; 85 30; 
 87 40; 89 108; 90 50; 91 127; 99 30; 
 101 111; 103 763; 104 81; 105 57; 115 37; 
 117 343; 118 50; 119 185; 129 447; 130 60; 
 131 121; 133 286; 134 37; 135 34; 143 87; 
 145 47; 157 104; 158 27; 161 30; 163 50; 
 169 50; 173 37; 175 47; 189 101; 191 87; 
 204 212; 205 286; 206 61; 207 108; 215 30; 
 217 1000; 218 235; 219 107; 221 37; 229 30; 
 233 34; 248 37; 249 47; 257 40; 261 40; 
 262 71; 271 27; 273 30; 307 44; 319 87; 
 320 27; 322 87; 437 47; 

Name: M000000_A206004-101-xxx_NA_713236,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 713236,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A206004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A206004-101-xxx_
Synon: MST SEL MASS: 321|217|205|437|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bb7db8b5-d326-4599-91d8-3aa8b38c935c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1688
Num Peaks: 61
 71 34; 72 94; 76 34; 77 47; 85 34; 
 87 27; 89 87; 90 34; 91 101; 99 27; 
 101 101; 103 638; 104 67; 105 47; 115 40; 
 116 27; 117 248; 119 148; 129 369; 130 47; 
 131 101; 133 262; 134 34; 135 27; 141 27; 
 143 87; 145 40; 157 87; 158 27; 161 34; 
 163 47; 169 40; 173 40; 189 101; 191 87; 
 204 94; 205 201; 206 34; 207 81; 215 40; 
 217 1000; 218 228; 219 114; 220 27; 221 40; 
 229 27; 230 27; 233 40; 249 34; 257 60; 
 261 34; 262 60; 273 27; 305 34; 307 34; 
 319 67; 321 74; 322 81; 323 34; 437 67; 
 438 34; 

Name: M000184_A206005-101-xxx_NA_718996,25_PRED_MDN35_FAME_Indole-3-acetaldehyde enol (2TMS) BP
Synon: MST N: Indole-3-acetaldehyde enol (2TMS) BP
Synon: RI: 718996,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A206005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A206005-101-xxx_
Synon: MST SEL MASS: 303|200|288|256|231
Synon: METB: M000184_no_preferred
Synon: METB N: 1H-indol-3-ylacetaldehyde
Synon: METB N: 1H-Indole-3-acetaldehyde
Synon: METB N: 2-(Indol-3-yl)acetaldehyde
Synon: METB N: indol-3-ylacetaldehyde
Synon: METB N: Indole-3-acetaldehyde
Synon: METB N: Indole-3-acetaldehyde acetal
Synon: METB N: Indole-3-acetaldehyde enol
Synon: METB N: Indole-3-acetaldehyde, 1H-
Synon: METB N: Indoleacetaldehyde
Synon: METB CAS: 2591-98-2
Synon: METB KEGG: C00637
Synon: METB MAPMAN: Indole-3-acetaldehyde
Synon: METB InChI: InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
Synon: METB InChIKey: WHOOUMGHGSPMGR-UHFFFAOYSA-N
Synon: METB CLASS: Indole
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/acc0c870-4c38-43fe-ad41-ec1d010c6647.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H25NOSi2
MW: 303,547
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1689
Num Peaks: 79
 70 23; 71 20; 76 27; 77 49; 88 20; 
 89 25; 101 31; 102 28; 103 27; 105 19; 
 113 24; 114 23; 115 59; 117 21; 119 13; 
 127 20; 128 44; 129 57; 130 46; 131 26; 
 132 9; 133 9; 140 22; 141 18; 142 12; 
 143 19; 144 23; 145 20; 146 11; 154 30; 
 155 11; 156 44; 157 24; 158 9; 159 8; 
 160 8; 169 11; 170 33; 172 43; 173 11; 
 174 22; 182 11; 184 27; 185 46; 186 90; 
 187 22; 188 8; 189 14; 198 17; 200 148; 
 201 154; 202 79; 203 17; 212 6; 213 7; 
 214 21; 215 40; 216 28; 217 6; 228 25; 
 229 49; 230 60; 231 104; 232 28; 233 6; 
 246 11; 256 30; 257 7; 258 28; 259 7; 
 272 15; 273 7; 274 13; 288 24; 289 6; 
 303 1000; 304 269; 305 100; 306 18; 

Name: M000000_A206006-101-xxx_NA_717442,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 717442,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A206006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A206006-101-xxx_
Synon: MST SEL MASS: 204|189|204|217|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2b3fbb59-28ca-4616-9e1a-a0e90177a35e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1690
Num Peaks: 32
 77 147; 78 177; 79 1000; 83 322; 84 177; 
 89 147; 100 322; 101 118; 102 177; 103 118; 
 117 206; 118 118; 120 88; 129 177; 131 177; 
 133 236; 151 88; 155 147; 189 88; 191 88; 
 204 381; 205 147; 206 88; 207 88; 217 351; 
 218 118; 221 118; 282 59; 323 59; 338 177; 
 353 88; 368 118; 

Name: M001042_A206008-101-xxx_NA_671680,19_TRUE_MDN35_FAME_Glucosamine, N-acetyl- (1MEOX) (5TMS) MP
Synon: MST N: Glucosamine, N-acetyl- (1MEOX) (5TMS) MP
Synon: RI: 671680,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A206008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A206008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001042_NA_correct
Synon: METB N: 2-acetamido-2-deoxy-D-glucose
Synon: METB N: aldehydo-N-acetyl-D-glucosamine
Synon: METB N: D-GlcNAc
Synon: METB N: Glucosamine, N-acetyl-
Synon: METB N: N-Acetylchitosamine
Synon: METB N: N-Acetyl-D-glucosamine
Synon: METB KEGG: C03776
Synon: METB InChI: InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1
Synon: METB InChIKey: MBLBDJOUHNCFQT-LXGUWJNJSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/92720c5a-eb46-4988-a290-057ca3303bfd.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H59NO9PSi5
MW: 677,128
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1691
Num Peaks: 289
 70 27; 71 19; 72 100; 76 45; 77 35; 
 78 6; 79 16; 80 17; 81 26; 82 48; 
 83 104; 84 40; 85 38; 86 73; 87 79; 
 88 31; 89 381; 90 40; 91 23; 92 4; 
 93 6; 94 7; 95 20; 96 31; 97 17; 
 98 21; 99 45; 100 149; 101 154; 102 99; 
 103 731; 104 77; 105 98; 106 15; 107 7; 
 108 8; 109 12; 110 10; 111 23; 112 38; 
 113 90; 114 151; 115 71; 116 198; 117 782; 
 118 98; 119 73; 120 11; 121 7; 122 4; 
 123 5; 124 4; 125 9; 126 27; 127 55; 
 128 45; 129 783; 130 142; 131 200; 132 58; 
 133 356; 134 55; 135 36; 136 5; 137 7; 
 138 5; 139 10; 140 16; 141 31; 142 44; 
 143 102; 144 91; 145 34; 146 15; 150 29; 
 151 14; 152 14; 153 21; 154 32; 155 38; 
 156 73; 157 545; 158 114; 159 365; 160 68; 
 161 33; 162 18; 163 50; 164 11; 165 9; 
 166 7; 167 13; 168 29; 169 53; 170 50; 
 171 142; 172 57; 173 123; 174 33; 175 31; 
 176 9; 177 16; 178 6; 179 8; 180 7; 
 181 11; 182 10; 183 24; 184 12; 185 16; 
 186 27; 187 15; 188 16; 189 94; 190 37; 
 191 75; 192 18; 193 11; 194 4; 195 12; 
 196 6; 197 4; 198 6; 199 9; 200 7; 
 201 416; 202 248; 203 72; 204 139; 205 1000; 
 206 227; 207 126; 208 21; 209 7; 210 10; 
 211 5; 212 4; 214 12; 215 12; 216 16; 
 217 237; 218 64; 219 32; 220 8; 221 28; 
 222 9; 223 7; 224 3; 225 2; 226 3; 
 228 8; 229 128; 230 70; 231 35; 232 14; 
 233 6; 234 2; 235 6; 236 2; 240 5; 
 241 7; 243 41; 244 27; 245 22; 246 30; 
 247 10; 248 5; 249 3; 250 1; 251 3; 
 252 2; 253 2; 258 17; 259 8; 260 7; 
 261 2; 262 2; 263 2; 264 1; 265 2; 
 266 2; 268 3; 276 7; 278 7; 279 3; 
 280 1; 282 1; 287 3; 288 2; 290 2; 
 291 16; 292 7; 293 7; 294 2; 300 2; 
 303 15; 304 6; 305 12; 306 6; 307 7; 
 308 1; 309 4; 311 2; 313 0; 314 2; 
 315 64; 316 22; 317 12; 318 7; 319 591; 
 320 205; 321 110; 322 24; 323 7; 324 1; 
 325 1; 338 0; 352 0; 355 0; 361 2; 
 385 2; 386 1; 390 1; 391 1; 397 0; 
 398 0; 400 2; 404 1; 405 5; 406 2; 
 415 1; 421 1; 427 0; 428 0; 430 1; 
 431 2; 432 1; 448 1; 449 1; 451 0; 
 453 0; 460 0; 468 0; 471 0; 478 0; 
 480 0; 481 0; 488 1; 490 7; 491 4; 
 492 3; 494 1; 495 0; 505 1; 508 3; 
 509 2; 510 1; 511 0; 518 0; 522 1; 
 527 0; 528 0; 529 0; 531 0; 537 0; 
 539 0; 543 0; 550 0; 551 0; 558 0; 
 573 0; 574 0; 577 0; 579 3; 580 3; 
 581 2; 582 1; 583 0; 585 0; 586 0; 
 587 0; 593 1; 594 4; 595 35; 596 26; 
 597 17; 598 8; 599 3; 600 1; 

Name: M001043_A206009-101-xxx_NA_787953,31_TRUE_MDN35_FAME_Scopoletin (1TMS)
Synon: MST N: Scopoletin (1TMS)
Synon: RI: 787953,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A206009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A206009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001043_NA_correct
Synon: METB N: 6-Methoxy-7-hydroxycoumarin
Synon: METB N: 6-Methoxyumbelliferone
Synon: METB N: 6-Methylesculetin
Synon: METB N: 6-O-Methylesculetin
Synon: METB N: 7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one
Synon: METB N: 7-hydroxy-6-methoxy-2H-chromen-2-one
Synon: METB N: 7-hydroxy-6-methoxycoumarin
Synon: METB N: Chrysatropic acid
Synon: METB N: Gelseminic acid
Synon: METB N: scopoletin
Synon: METB N: Scopoletin
Synon: METB CAS: 92-61-5
Synon: METB KEGG: C01752
Synon: METB InChI: InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
Synon: METB InChIKey: RODXRVNMMDRFIK-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8029f843-e934-4bb9-861f-6f1f725e1653.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C13H16O4Si
MW: 264,350
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1692
Num Peaks: 210
 70 11; 71 14; 72 14; 76 81; 77 62; 
 78 17; 79 82; 80 9; 81 13; 82 13; 
 83 25; 84 5; 85 27; 86 14; 87 22; 
 88 25; 89 88; 90 19; 91 37; 92 37; 
 93 20; 94 5; 95 14; 96 38; 97 5; 
 98 3; 99 32; 100 4; 101 9; 102 9; 
 103 186; 104 33; 105 26; 106 5; 107 23; 
 108 4; 109 13; 110 4; 111 9; 112 1; 
 113 1; 114 1; 115 9; 116 7; 117 30; 
 118 13; 119 18; 120 50; 121 25; 122 5; 
 123 4; 124 1; 125 5; 126 1; 127 1; 
 128 1; 129 4; 130 2; 131 21; 132 5; 
 133 12; 134 4; 135 76; 136 11; 137 6; 
 138 1; 139 1; 140 0; 141 0; 142 0; 
 143 1; 144 2; 145 10; 146 7; 150 10; 
 151 8; 152 2; 153 2; 154 0; 155 0; 
 156 0; 157 0; 158 0; 159 7; 160 6; 
 161 19; 162 7; 163 30; 164 7; 165 4; 
 166 2; 167 2; 168 0; 169 0; 170 0; 
 171 1; 172 1; 173 4; 174 2; 175 20; 
 176 239; 177 60; 178 23; 179 9; 180 3; 
 181 1; 182 1; 183 0; 184 0; 185 1; 
 186 1; 187 4; 188 3; 189 23; 190 8; 
 191 142; 192 32; 193 13; 194 3; 195 2; 
 196 1; 197 1; 198 1; 199 1; 200 1; 
 201 3; 202 2; 203 8; 204 16; 205 13; 
 206 590; 207 151; 208 42; 209 7; 210 1; 
 211 0; 212 0; 213 0; 214 0; 215 1; 
 216 1; 217 3; 218 3; 219 14; 220 8; 
 221 8; 222 3; 223 2; 224 1; 225 1; 
 226 1; 227 1; 228 1; 229 1; 230 0; 
 231 1; 232 2; 233 6; 234 1000; 235 215; 
 236 68; 237 9; 238 2; 239 1; 240 1; 
 241 2; 242 2; 243 2; 244 2; 245 2; 
 246 1; 247 6; 248 3; 249 150; 250 34; 
 251 10; 252 2; 253 1; 254 1; 255 2; 
 256 2; 257 2; 258 2; 259 2; 260 2; 
 261 1; 262 1; 263 8; 264 421; 265 82; 
 266 24; 267 3; 268 0; 269 0; 270 0; 
 279 0; 280 0; 281 0; 282 0; 283 0; 
 284 0; 285 0; 298 0; 299 0; 307 0; 
 309 0; 336 0; 337 0; 338 0; 339 0; 

Name: M001044_A206010-101-xxx_NA_672188,31_TRUE_MDN35_FAME_Galactosamine, N-acetyl- (1MEOX) (5TMS) MP
Synon: MST N: Galactosamine, N-acetyl- (1MEOX) (5TMS) MP
Synon: RI: 672188,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A206010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A206010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001044_NA_correct
Synon: METB N: 2-acetamido-2-deoxygalactose
Synon: METB N: Galactosamine, N-acetyl-
Synon: METB N: GalNAc
Synon: METB N: N-Acetylchondrosamine
Synon: METB N: N-acetylgalactosamine
Synon: METB KEGG: C03776
Synon: METB InChI: InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
Synon: METB InChIKey: MBLBDJOUHNCFQT-OSMVPFSASA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/121b1e14-0c83-4699-9fbe-e19d164a4773.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H58N2O6Si5
MW: 611,155
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1693
Num Peaks: 514
 70 32; 71 21; 72 96; 76 34; 80 13; 
 81 20; 82 47; 83 77; 84 30; 85 29; 
 86 35; 87 48; 88 24; 89 278; 90 27; 
 91 15; 92 3; 93 3; 94 7; 95 14; 
 96 24; 97 15; 98 16; 99 36; 100 100; 
 101 116; 102 58; 103 573; 104 59; 105 58; 
 106 9; 107 6; 108 6; 109 12; 110 8; 
 111 18; 112 24; 113 72; 114 85; 115 50; 
 116 140; 117 559; 118 65; 119 49; 120 8; 
 121 4; 122 3; 123 4; 124 4; 125 9; 
 126 20; 127 39; 128 30; 129 571; 130 95; 
 131 135; 132 37; 133 254; 134 37; 135 24; 
 136 4; 137 10; 138 5; 139 10; 140 12; 
 141 28; 142 34; 143 73; 144 44; 145 23; 
 146 9; 150 19; 151 10; 152 10; 153 16; 
 154 22; 155 29; 156 48; 157 393; 158 83; 
 159 287; 160 46; 161 23; 162 12; 163 33; 
 164 7; 165 7; 166 7; 167 17; 168 23; 
 169 56; 170 37; 171 63; 172 31; 173 68; 
 174 18; 175 24; 176 7; 177 13; 178 5; 
 179 8; 180 7; 181 11; 182 11; 183 24; 
 184 10; 185 18; 186 34; 187 12; 188 13; 
 189 95; 190 37; 191 118; 192 24; 193 13; 
 194 8; 195 13; 196 10; 197 6; 198 7; 
 199 10; 200 8; 201 400; 202 161; 203 51; 
 204 131; 205 1000; 206 202; 207 107; 208 17; 
 209 8; 210 11; 211 7; 212 6; 213 78; 
 214 28; 215 19; 216 19; 217 328; 218 75; 
 219 35; 220 9; 221 32; 222 9; 223 7; 
 224 3; 225 5; 226 4; 227 26; 228 14; 
 229 154; 230 87; 231 43; 232 22; 233 8; 
 234 4; 235 3; 236 2; 237 6; 238 4; 
 239 4; 240 9; 241 10; 242 22; 243 56; 
 244 36; 245 34; 246 31; 247 18; 248 6; 
 249 3; 250 2; 251 4; 252 2; 253 4; 
 254 5; 255 15; 256 12; 257 17; 258 28; 
 259 14; 260 10; 261 4; 262 3; 263 2; 
 264 2; 265 4; 266 2; 267 3; 268 8; 
 269 11; 270 11; 271 13; 272 8; 273 9; 
 274 26; 275 13; 276 5; 277 25; 278 13; 
 279 6; 280 3; 281 3; 282 2; 283 5; 
 284 17; 285 36; 286 15; 287 7; 288 3; 
 289 2; 290 2; 291 25; 292 9; 293 6; 
 294 3; 295 3; 296 2; 297 4; 298 2; 
 299 2; 300 6; 301 5; 302 3; 303 22; 
 304 8; 305 22; 306 9; 307 13; 308 4; 
 309 9; 310 6; 311 4; 312 2; 313 1; 
 314 2; 315 115; 316 33; 317 17; 318 10; 
 319 682; 320 216; 321 110; 322 24; 323 6; 
 324 1; 325 1; 326 1; 327 3; 328 2; 
 329 2; 330 2; 331 2; 332 6; 333 5; 
 334 2; 335 1; 336 0; 337 0; 338 0; 
 339 0; 340 1; 341 6; 342 3; 343 4; 
 344 3; 345 11; 346 6; 347 3; 348 2; 
 349 1; 350 0; 351 0; 352 0; 353 0; 
 354 0; 355 1; 356 2; 357 3; 358 4; 
 359 4; 360 4; 361 3; 362 1; 363 1; 
 364 0; 365 0; 366 0; 367 0; 368 1; 
 369 1; 370 1; 371 2; 372 3; 373 3; 
 374 4; 375 4; 376 3; 377 1; 378 1; 
 379 0; 380 0; 381 0; 382 0; 383 1; 
 384 4; 385 4; 386 2; 387 1; 388 1; 
 389 1; 390 1; 391 1; 392 0; 393 1; 
 394 0; 395 0; 396 0; 397 0; 398 2; 
 399 24; 400 10; 401 6; 402 2; 403 1; 
 404 1; 405 3; 406 2; 407 1; 408 1; 
 409 1; 410 1; 411 0; 412 0; 413 0; 
 414 0; 415 3; 416 2; 417 5; 418 3; 
 419 2; 420 1; 421 1; 422 0; 423 0; 
 424 0; 425 0; 426 0; 427 0; 428 0; 
 429 0; 430 1; 431 2; 432 1; 433 1; 
 434 1; 435 1; 436 0; 437 0; 438 0; 
 439 0; 440 0; 441 0; 442 0; 443 0; 
 444 0; 445 0; 446 0; 447 1; 448 2; 
 449 1; 450 1; 451 0; 452 0; 453 0; 
 454 0; 455 0; 456 0; 457 0; 458 0; 
 459 1; 460 0; 461 1; 462 1; 463 1; 
 464 1; 465 1; 466 0; 467 0; 468 0; 
 469 0; 470 0; 471 0; 472 0; 473 1; 
 474 1; 475 2; 476 1; 477 1; 478 1; 
 479 0; 480 0; 481 0; 482 0; 483 0; 
 485 0; 486 0; 487 0; 488 2; 489 16; 
 490 10; 491 6; 492 3; 493 1; 494 1; 
 495 0; 497 0; 498 0; 499 0; 500 0; 
 503 0; 504 0; 505 1; 506 1; 507 4; 
 508 3; 509 1; 510 1; 511 0; 512 0; 
 513 0; 514 0; 515 0; 516 0; 517 0; 
 518 0; 519 0; 520 1; 521 1; 522 1; 
 523 1; 524 1; 525 0; 526 0; 528 0; 
 529 0; 530 0; 531 0; 532 0; 533 0; 
 534 0; 535 0; 536 0; 537 0; 538 0; 
 539 0; 540 0; 541 0; 542 0; 543 0; 
 544 0; 546 0; 547 0; 548 0; 549 1; 
 550 0; 551 0; 552 0; 553 0; 554 0; 
 555 0; 556 0; 557 0; 558 0; 559 0; 
 560 0; 561 0; 562 0; 563 1; 564 1; 
 565 1; 566 1; 567 0; 568 0; 569 0; 
 570 0; 571 0; 572 0; 573 0; 574 0; 
 575 0; 576 0; 577 0; 578 2; 579 10; 
 580 9; 581 5; 582 2; 583 1; 584 0; 
 585 0; 587 0; 589 0; 590 0; 591 0; 
 592 0; 593 1; 594 5; 595 27; 596 20; 
 597 11; 598 5; 599 2; 600 1; 

Name: M001036_A206011-101-xxx_NA_670754,94_TRUE_MDN35_FAME_Lysine, 5-hydroxy- (5TMS)
Synon: MST N: Lysine, 5-hydroxy- (5TMS)
Synon: RI: 670754,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A206011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A206011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001036_NA_correct
Synon: METB N: Lysine, 5-hydroxy-
Synon: METB KEGG: C16741
Synon: METB InChI: InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4?,5-/m0/s1
Synon: METB InChIKey: YSMODUONRAFBET-AKGZTFGVSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/245df574-3b03-4cd9-bb76-f3461f7d9f8b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H54N2O3Si5
MW: 523,093
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1694
Num Peaks: 349
 70 13; 71 8; 72 30; 76 9; 77 11; 
 78 1; 79 2; 80 7; 81 2; 82 34; 
 83 6; 84 12; 85 12; 86 326; 87 34; 
 88 14; 89 3; 90 1; 91 1; 92 2; 
 93 1; 94 1; 95 2; 96 6; 97 3; 
 98 9; 99 9; 100 314; 101 45; 102 68; 
 103 22; 104 4; 105 3; 106 1; 107 1; 
 108 2; 109 1; 110 4; 111 3; 112 30; 
 113 11; 114 23; 115 170; 116 38; 117 31; 
 118 7; 119 8; 120 1; 121 1; 122 0; 
 123 0; 124 2; 125 1; 126 15; 127 5; 
 128 114; 129 27; 130 55; 131 47; 132 28; 
 133 58; 134 10; 135 5; 136 1; 137 1; 
 138 3; 139 1; 140 10; 141 3; 142 13; 
 143 4; 144 8; 145 4; 146 14; 150 3; 
 151 1; 152 4; 153 2; 154 34; 155 8; 
 156 6; 157 2; 158 10; 159 4; 160 4; 
 161 2; 162 1; 163 1; 164 0; 165 1; 
 166 1; 167 0; 168 1; 169 1; 170 3; 
 171 1; 172 11; 173 4; 174 1000; 175 226; 
 176 114; 177 16; 178 3; 179 1; 180 1; 
 181 1; 182 5; 183 1; 184 2; 185 1; 
 186 11; 187 3; 188 7; 189 3; 190 3; 
 191 5; 192 1; 193 1; 194 0; 195 0; 
 196 0; 197 0; 198 1; 199 1; 200 11; 
 201 3; 202 10; 203 4; 204 5; 205 2; 
 206 3; 207 1; 208 0; 209 0; 210 0; 
 211 0; 212 1; 213 1; 214 4; 215 2; 
 216 11; 217 3; 218 14; 219 31; 220 8; 
 221 7; 222 2; 223 1; 224 0; 225 0; 
 226 2; 227 3; 228 7; 229 2; 230 3; 
 231 1; 232 2; 233 1; 234 0; 235 0; 
 236 0; 237 0; 238 1; 239 0; 240 0; 
 241 2; 242 3; 243 3; 244 13; 245 4; 
 246 3; 247 1; 248 3; 249 1; 250 0; 
 251 0; 252 0; 253 1; 254 1; 255 1; 
 256 1; 257 1; 258 14; 259 3; 260 2; 
 261 1; 262 1; 263 0; 264 0; 265 0; 
 266 0; 267 0; 269 0; 270 0; 271 1; 
 272 19; 273 5; 274 7; 275 2; 276 1; 
 277 0; 278 0; 279 0; 280 0; 282 0; 
 285 0; 286 0; 287 0; 288 1; 289 1; 
 290 1; 291 0; 292 0; 293 0; 294 0; 
 295 0; 296 0; 297 0; 298 0; 299 0; 
 300 0; 301 1; 302 1; 303 0; 304 0; 
 305 0; 306 0; 307 0; 308 0; 309 0; 
 310 0; 311 0; 312 0; 313 0; 314 0; 
 315 7; 316 3; 317 2; 318 1; 319 0; 
 320 0; 321 0; 322 0; 323 0; 324 0; 
 325 0; 326 0; 327 1; 328 1; 329 0; 
 330 0; 331 0; 332 0; 333 0; 335 0; 
 337 0; 338 0; 339 0; 340 0; 341 0; 
 342 0; 343 0; 344 0; 345 0; 348 0; 
 349 0; 350 0; 351 0; 352 0; 354 0; 
 356 0; 357 0; 358 0; 359 0; 360 0; 
 361 0; 362 0; 363 0; 364 0; 365 0; 
 367 0; 370 0; 372 0; 373 0; 374 0; 
 375 0; 376 0; 388 0; 389 1; 390 1; 
 391 0; 392 0; 393 0; 398 0; 399 0; 
 400 0; 401 0; 402 0; 403 0; 404 0; 
 405 2; 406 1; 407 0; 408 0; 410 0; 
 411 0; 413 0; 414 0; 415 0; 416 0; 
 417 1; 418 1; 419 0; 420 0; 430 0; 
 431 1; 432 8; 433 5; 434 2; 435 1; 
 436 0; 437 0; 455 0; 457 0; 459 0; 
 460 0; 477 0; 479 0; 480 0; 481 0; 
 498 0; 500 0; 502 0; 505 0; 506 0; 
 507 1; 508 1; 509 0; 510 0; 511 0; 
 512 0; 514 0; 516 0; 520 0; 521 0; 
 522 0; 523 0; 541 0; 561 0; 

Name: M000000_A206013-101-xxx_NA_719715,69_PRED_MDN35_FAME_N-Acetylglucosamine_1_1MeOX_4TMS
Synon: MST N: N-Acetylglucosamine_1_1MeOX_4TMS
Synon: RI: 719715,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A206013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A206013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e3daff2b-4908-49cc-b0bf-5f02061d22b4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1695
Num Peaks: 225
 70 17; 71 8; 76 25; 77 13; 80 13; 
 81 21; 82 17; 83 29; 84 21; 85 25; 
 87 744; 88 46; 89 164; 90 17; 91 8; 
 93 4; 95 8; 96 21; 97 13; 98 17; 
 99 55; 100 122; 101 67; 103 710; 104 67; 
 105 92; 106 13; 107 4; 109 8; 110 17; 
 111 21; 112 34; 113 38; 114 63; 115 34; 
 116 147; 117 420; 118 50; 119 34; 120 4; 
 123 8; 126 17; 127 25; 129 874; 130 168; 
 131 176; 132 113; 133 235; 134 34; 135 25; 
 137 29; 138 8; 139 4; 140 8; 141 34; 
 142 29; 143 55; 144 80; 145 25; 150 13; 
 151 8; 152 13; 153 21; 154 84; 155 25; 
 156 25; 157 248; 158 84; 159 34; 160 13; 
 161 21; 162 38; 163 29; 164 4; 165 4; 
 166 4; 167 8; 168 25; 169 92; 170 67; 
 171 193; 173 718; 174 105; 175 55; 176 4; 
 177 13; 178 13; 179 17; 180 8; 181 42; 
 182 13; 183 29; 184 29; 185 13; 186 80; 
 187 13; 189 155; 190 34; 191 46; 192 8; 
 193 4; 195 38; 196 13; 197 8; 198 8; 
 199 8; 200 38; 201 113; 202 899; 203 151; 
 204 231; 205 1000; 206 185; 207 97; 208 13; 
 209 4; 210 67; 211 25; 212 13; 213 109; 
 214 25; 215 25; 217 500; 218 118; 219 50; 
 220 4; 221 29; 222 4; 223 25; 224 4; 
 225 4; 226 4; 227 29; 228 13; 229 113; 
 230 42; 231 277; 232 50; 233 17; 234 4; 
 237 13; 238 13; 239 4; 240 4; 241 4; 
 242 42; 243 231; 244 55; 245 25; 246 67; 
 247 17; 248 4; 253 4; 255 25; 256 4; 
 257 8; 258 13; 259 4; 260 25; 261 8; 
 262 8; 268 25; 269 25; 270 13; 271 8; 
 272 4; 273 21; 274 546; 275 130; 276 50; 
 277 46; 278 13; 279 4; 284 13; 285 55; 
 286 21; 287 8; 291 34; 292 13; 293 4; 
 297 4; 300 34; 301 17; 302 4; 303 17; 
 304 8; 305 38; 306 13; 307 29; 308 8; 
 309 4; 311 4; 313 4; 315 4; 316 4; 
 317 4; 319 651; 320 185; 321 84; 322 17; 
 323 4; 327 34; 328 8; 329 4; 333 475; 
 334 126; 335 50; 336 8; 342 4; 343 4; 
 345 34; 346 8; 347 4; 359 8; 360 4; 
 365 4; 374 13; 375 4; 401 8; 417 13; 
 418 4; 433 8; 523 34; 524 13; 525 4; 

Name: M000000_A206014-101-xxx_NA_716841,31_PRED_MDN35_FAME_Unknown#sst-cgl-093
Synon: MST N: Unknown#sst-cgl-093
Synon: RI: 716841,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A206014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A206014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/97d77d18-7bde-4d52-97a9-b4f1df7d8674.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1696
Num Peaks: 35
 83 63; 95 22; 96 19; 97 16; 113 54; 
 122 17; 124 27; 133 28; 139 32; 140 24; 
 143 24; 151 64; 153 13; 154 16; 155 31; 
 167 57; 168 18; 223 27; 242 16; 257 22; 
 284 17; 297 15; 341 1000; 342 275; 343 106; 
 344 15; 401 131; 402 61; 403 22; 415 25; 
 416 12; 429 32; 443 44; 444 15; 458 25; 

Name: M000648_A207001-101-xxx_NA_752747,5_TRUE_MDN35_FAME_Sinapic acid, cis- (2TMS)
Synon: MST N: Sinapic acid, cis- (2TMS)
Synon: RI: 752747,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A207001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A207001-101-xxx_
Synon: MST SEL MASS: 338|368|323|353|279
Synon: METB: M000648_Z-_preferred
Synon: METB N: 2-Propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-
Synon: METB N: 3-(4-hydroxy-3,5-dimethoxyphenyl)acrylic acid
Synon: METB N: Sinapic acid
Synon: METB N: Sinapic acid, cis-
Synon: METB KEGG: C00482
Synon: METB InChI: InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3-
Synon: METB InChIKey: PCMORTLOPMLEFB-ARJAWSKDSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6b6dd2e1-0a81-4c90-b061-08678a2e0d3c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C17H28O5Si2
MW: 368,573
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1700
Num Peaks: 173
 70 26; 71 29; 72 85; 76 157; 77 170; 
 78 40; 79 73; 80 8; 81 17; 82 6; 
 83 54; 85 25; 87 12; 88 31; 89 240; 
 90 42; 91 139; 92 82; 93 51; 94 10; 
 95 24; 96 28; 97 9; 99 45; 101 20; 
 102 40; 103 95; 104 51; 105 71; 106 20; 
 107 33; 108 9; 109 23; 110 6; 111 15; 
 115 89; 116 37; 117 84; 118 32; 119 135; 
 120 66; 121 36; 122 13; 124 8; 125 8; 
 127 13; 128 19; 129 39; 130 50; 131 62; 
 132 76; 133 107; 134 25; 135 136; 136 22; 
 137 29; 139 5; 140 15; 143 19; 144 10; 
 145 66; 146 26; 150 24; 151 26; 152 7; 
 153 8; 154 32; 158 9; 159 26; 160 53; 
 161 113; 162 83; 163 87; 164 13; 165 19; 
 166 16; 167 9; 169 81; 170 11; 172 9; 
 173 34; 174 23; 175 130; 176 66; 177 162; 
 178 65; 179 42; 180 11; 181 9; 182 4; 
 187 16; 188 24; 189 42; 190 75; 191 98; 
 192 45; 193 43; 194 14; 195 12; 196 14; 
 201 9; 202 7; 203 63; 204 55; 205 124; 
 206 111; 207 42; 209 113; 210 24; 217 24; 
 218 130; 219 119; 220 120; 221 58; 222 68; 
 223 18; 224 7; 231 11; 232 20; 233 56; 
 234 67; 235 41; 236 17; 237 18; 239 19; 
 246 6; 247 36; 248 81; 249 257; 250 63; 
 251 32; 252 11; 253 6; 261 7; 263 50; 
 264 39; 265 22; 266 13; 277 17; 278 13; 
 279 280; 280 81; 292 5; 293 26; 294 19; 
 295 28; 296 9; 307 13; 309 58; 310 20; 
 311 6; 322 10; 323 385; 324 132; 325 47; 
 326 12; 336 4; 337 30; 338 1000; 339 317; 
 340 124; 341 29; 348 4; 352 13; 353 468; 
 354 168; 355 60; 362 6; 367 29; 368 784; 
 369 249; 370 92; 371 20; 

Name: M000000_A207002-101-xxx_NA_720371,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 720371,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A207002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A207002-101-xxx_
Synon: MST SEL MASS: 383|221|485|295|265
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/92ea73dd-2506-44c5-9c02-75561dad5617.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1701
Num Peaks: 228
 70 1; 71 53; 76 33; 77 21; 78 44; 
 79 49; 83 5; 85 18; 91 72; 92 18; 
 94 4; 98 15; 106 36; 107 15; 111 13; 
 113 4; 115 12; 122 14; 123 15; 124 27; 
 127 10; 132 13; 135 37; 137 2; 140 14; 
 141 3; 146 11; 153 1; 154 8; 155 9; 
 162 14; 163 27; 165 10; 166 6; 167 4; 
 170 7; 176 16; 177 40; 178 31; 181 4; 
 184 13; 191 54; 196 6; 197 3; 198 15; 
 209 6; 211 20; 212 1; 221 527; 222 71; 
 223 40; 224 11; 226 4; 228 3; 233 9; 
 235 34; 236 1; 237 16; 239 9; 241 3; 
 242 4; 244 11; 250 2; 251 39; 252 19; 
 253 13; 254 2; 263 6; 264 13; 265 66; 
 266 21; 267 28; 268 4; 269 10; 271 3; 
 281 25; 282 14; 283 26; 293 8; 294 11; 
 295 98; 296 41; 297 29; 299 10; 301 8; 
 302 12; 310 8; 311 22; 312 3; 313 5; 
 315 7; 316 6; 317 1; 329 4; 330 12; 
 332 11; 339 20; 340 27; 341 6; 343 5; 
 356 6; 357 4; 358 9; 359 6; 362 1; 
 365 4; 366 5; 369 7; 370 19; 377 15; 
 379 13; 381 17; 382 87; 383 1000; 384 406; 
 385 188; 386 69; 387 24; 388 3; 392 3; 
 394 7; 395 1; 396 4; 397 5; 399 10; 
 407 3; 411 6; 412 6; 413 14; 415 5; 
 416 1; 420 8; 421 14; 426 11; 427 9; 
 428 3; 430 3; 435 4; 439 4; 440 4; 
 441 13; 442 1; 445 5; 446 4; 450 9; 
 451 8; 454 3; 455 17; 457 16; 458 27; 
 459 24; 460 3; 461 3; 463 20; 464 8; 
 471 10; 473 6; 474 3; 475 7; 478 1; 
 479 12; 480 4; 481 8; 483 5; 484 19; 
 485 70; 486 36; 487 29; 489 8; 490 5; 
 492 3; 493 14; 494 9; 495 1; 496 6; 
 497 16; 498 6; 500 4; 502 3; 503 4; 
 504 7; 506 10; 510 2; 511 12; 512 1; 
 513 6; 517 14; 518 18; 519 1; 520 1; 
 521 3; 523 13; 526 9; 529 7; 530 11; 
 534 7; 535 15; 537 5; 538 11; 541 1; 
 542 5; 546 8; 548 5; 549 11; 552 10; 
 554 2; 555 11; 557 11; 559 4; 560 2; 
 567 6; 568 7; 571 4; 572 2; 573 2; 
 578 4; 579 6; 581 5; 582 4; 584 3; 
 585 7; 587 3; 588 8; 589 5; 590 4; 
 594 3; 595 3; 596 1; 

Name: M000000_A207003-101-xxx_NA_719858,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 719858,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A207003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A207003-101-xxx_
Synon: MST SEL MASS: 217|361|169|204|243
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b40445df-b52c-4ff3-87a4-a67cbad1a460.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1702
Num Peaks: 75
 71 27; 72 109; 76 34; 77 68; 81 48; 
 85 34; 87 48; 89 109; 90 41; 91 122; 
 97 27; 99 27; 101 129; 103 680; 104 68; 
 105 48; 113 27; 115 41; 116 34; 117 361; 
 118 27; 119 122; 129 524; 130 61; 131 143; 
 132 27; 133 293; 134 41; 135 27; 142 27; 
 143 109; 145 54; 155 41; 157 102; 158 27; 
 159 34; 161 34; 163 68; 169 272; 170 34; 
 173 34; 175 27; 189 129; 190 27; 191 129; 
 192 27; 203 41; 204 354; 205 265; 206 68; 
 207 82; 217 1000; 218 252; 219 109; 220 54; 
 221 34; 229 41; 231 48; 243 109; 245 27; 
 249 41; 261 27; 262 41; 271 95; 272 27; 
 273 27; 305 34; 307 27; 319 75; 320 27; 
 322 41; 331 27; 361 293; 362 109; 363 61; 

Name: M000184_A207005-101-xxx_NA_721506,25_PRED_MDN35_FAME_Indole-3-acetaldehyde acetal (3TMS)
Synon: MST N: Indole-3-acetaldehyde acetal (3TMS)
Synon: RI: 721506,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A207005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A207005-101-xxx_
Synon: MST SEL MASS: 191|202|303|378|231
Synon: METB: M000184_no_preferred
Synon: METB N: 1H-indol-3-ylacetaldehyde
Synon: METB N: 1H-Indole-3-acetaldehyde
Synon: METB N: 2-(Indol-3-yl)acetaldehyde
Synon: METB N: indol-3-ylacetaldehyde
Synon: METB N: Indole-3-acetaldehyde
Synon: METB N: Indole-3-acetaldehyde acetal
Synon: METB N: Indole-3-acetaldehyde enol
Synon: METB N: Indole-3-acetaldehyde, 1H-
Synon: METB N: Indoleacetaldehyde
Synon: METB CAS: 2591-98-2
Synon: METB KEGG: C00637
Synon: METB MAPMAN: Indole-3-acetaldehyde
Synon: METB InChI: InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
Synon: METB InChIKey: WHOOUMGHGSPMGR-UHFFFAOYSA-N
Synon: METB CLASS: Indole
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/be449463-00de-48a9-912c-a86807f4483c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H35NO2Si3
MW: 393,744
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1703
Num Peaks: 66
 70 8; 71 9; 72 30; 76 25; 77 22; 
 89 6; 101 6; 102 10; 103 61; 104 6; 
 105 9; 115 27; 116 7; 117 11; 119 6; 
 128 6; 129 12; 130 25; 131 34; 133 21; 
 134 4; 142 14; 143 6; 145 17; 156 9; 
 158 2; 160 4; 163 6; 170 7; 172 7; 
 174 3; 184 5; 185 4; 186 18; 187 4; 
 188 2; 191 1000; 192 175; 193 79; 194 10; 
 200 19; 201 6; 202 128; 203 23; 204 7; 
 214 2; 215 4; 216 11; 228 2; 229 2; 
 230 3; 231 17; 232 6; 275 5; 288 12; 
 289 4; 290 3; 302 3; 303 41; 304 16; 
 305 5; 378 20; 379 6; 380 3; 393 6; 
 394 2; 

Name: M000000_A207006-101-xxx_NA_719256,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 719256,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A207006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A207006-101-xxx_
Synon: MST SEL MASS: 204|539|484|359|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e526a8bc-6b3a-4a46-aa0b-c8aaa41cf536.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1704
Num Peaks: 43
 101 20; 103 80; 104 20; 117 30; 129 118; 
 131 30; 133 50; 177 10; 189 50; 190 10; 
 191 60; 192 10; 204 1000; 205 198; 206 90; 
 217 108; 218 20; 219 20; 231 10; 232 10; 
 243 30; 244 10; 265 10; 266 10; 290 20; 
 291 20; 292 10; 293 30; 305 20; 306 20; 
 319 10; 331 10; 332 10; 333 10; 359 30; 
 360 10; 405 10; 484 10; 495 10; 539 138; 
 540 60; 541 40; 542 10; 

Name: M000000_A207007-101-xxx_NA_719295,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 719295,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A207007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A207007-101-xxx_
Synon: MST SEL MASS: 484|446|331|290|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f880b0f2-6359-4ea9-8589-7f457c2e1aaa.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1705
Num Peaks: 46
 79 479; 95 174; 103 243; 110 139; 114 208; 
 130 174; 133 1000; 134 139; 136 139; 175 139; 
 180 139; 189 174; 191 174; 204 1000; 205 208; 
 206 410; 208 69; 215 69; 216 139; 217 375; 
 229 69; 231 69; 237 104; 245 139; 246 104; 
 266 104; 268 69; 270 104; 285 347; 290 861; 
 291 139; 295 104; 305 139; 325 69; 331 243; 
 332 69; 356 69; 359 69; 365 69; 389 69; 
 446 69; 447 69; 448 69; 484 688; 485 208; 
 486 69; 

Name: M000000_A207008-101-xxx_NA_722517,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 722517,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A207008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A207008-101-xxx_
Synon: MST SEL MASS: 204|175|217|117|231
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/672678a0-7d8c-4b28-aaef-0f092b8431c0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1706
Num Peaks: 37
 79 127; 87 48; 89 48; 100 48; 103 143; 
 117 111; 119 32; 129 143; 131 64; 133 95; 
 143 32; 155 32; 157 32; 173 32; 175 205; 
 176 32; 188 48; 189 32; 191 64; 202 48; 
 204 1000; 205 221; 206 95; 207 64; 217 205; 
 218 48; 219 32; 221 111; 231 32; 274 32; 
 281 79; 319 32; 333 32; 355 111; 356 32; 
 357 16; 429 16; 

Name: M001044_A207009-101-xxx_NA_674381,5_TRUE_MDN35_FAME_Galactosamine, N-acetyl- (1MEOX) (5TMS) BP
Synon: MST N: Galactosamine, N-acetyl- (1MEOX) (5TMS) BP
Synon: RI: 674381,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A207009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A207009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001044_NA_correct
Synon: METB N: 2-acetamido-2-deoxygalactose
Synon: METB N: Galactosamine, N-acetyl-
Synon: METB N: GalNAc
Synon: METB N: N-Acetylchondrosamine
Synon: METB N: N-acetylgalactosamine
Synon: METB KEGG: C03776
Synon: METB InChI: InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
Synon: METB InChIKey: MBLBDJOUHNCFQT-OSMVPFSASA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4a6f744b-e100-40ca-892e-83c66320ee60.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H58N2O6Si5
MW: 611,155
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1707
Num Peaks: 494
 70 62; 71 44; 72 166; 76 68; 77 62; 
 78 11; 79 21; 80 25; 81 40; 82 61; 
 83 140; 84 54; 85 55; 86 175; 87 91; 
 88 43; 89 526; 90 52; 91 35; 92 6; 
 93 10; 94 10; 95 23; 96 43; 97 24; 
 98 29; 99 60; 100 206; 101 201; 102 143; 
 103 940; 104 100; 105 143; 106 21; 107 11; 
 108 9; 109 19; 110 14; 111 27; 112 33; 
 113 84; 114 221; 115 86; 116 221; 117 831; 
 118 106; 119 81; 120 13; 121 8; 122 4; 
 123 5; 124 5; 125 11; 126 31; 127 62; 
 128 50; 129 857; 130 144; 131 219; 132 60; 
 133 387; 134 59; 135 39; 136 5; 137 8; 
 138 5; 139 10; 140 17; 141 33; 142 44; 
 143 106; 144 97; 145 40; 146 14; 150 27; 
 151 13; 152 14; 153 21; 154 30; 155 35; 
 156 64; 157 516; 158 104; 159 346; 160 59; 
 161 31; 162 19; 163 47; 164 10; 165 9; 
 166 7; 167 14; 168 26; 169 56; 170 35; 
 171 84; 172 42; 173 71; 174 22; 175 31; 
 176 8; 177 19; 178 7; 179 9; 180 8; 
 181 13; 182 12; 183 25; 184 12; 185 17; 
 186 40; 187 16; 188 20; 189 114; 190 45; 
 191 86; 192 18; 193 12; 194 8; 195 15; 
 196 9; 197 6; 198 7; 199 13; 200 9; 
 201 441; 202 174; 203 59; 204 145; 205 1000; 
 206 213; 207 114; 208 18; 209 8; 210 10; 
 211 6; 212 5; 213 59; 214 25; 215 16; 
 216 18; 217 322; 218 77; 219 37; 220 9; 
 221 34; 222 9; 223 7; 224 4; 225 4; 
 226 3; 227 15; 228 10; 229 137; 230 80; 
 231 38; 232 17; 233 9; 234 4; 235 8; 
 236 3; 237 7; 238 3; 239 3; 240 7; 
 241 8; 242 14; 243 59; 244 35; 245 30; 
 246 32; 247 16; 248 6; 249 4; 250 2; 
 251 4; 252 2; 253 3; 254 3; 255 10; 
 256 9; 257 13; 258 22; 259 12; 260 10; 
 261 4; 262 4; 263 3; 264 2; 265 4; 
 266 2; 267 3; 268 9; 269 8; 270 9; 
 271 8; 272 5; 273 7; 274 25; 275 13; 
 276 10; 277 22; 278 13; 279 6; 280 2; 
 281 4; 282 2; 283 3; 284 9; 285 26; 
 286 11; 287 6; 288 2; 289 2; 290 3; 
 291 26; 292 9; 293 14; 294 4; 295 3; 
 296 1; 297 2; 298 1; 299 1; 300 7; 
 301 4; 302 2; 303 26; 304 9; 305 18; 
 306 9; 307 11; 308 4; 309 9; 310 4; 
 311 3; 312 1; 313 1; 314 3; 315 101; 
 316 30; 317 15; 318 10; 319 574; 320 186; 
 321 93; 322 20; 323 5; 324 1; 325 1; 
 326 1; 327 2; 328 1; 329 1; 330 1; 
 331 1; 332 5; 333 4; 334 2; 335 1; 
 336 0; 337 0; 338 0; 339 0; 340 1; 
 341 4; 342 2; 343 2; 344 2; 345 7; 
 346 4; 347 2; 348 2; 349 1; 350 0; 
 352 0; 353 0; 354 0; 355 2; 356 2; 
 357 3; 358 3; 359 3; 360 4; 361 2; 
 362 1; 363 0; 364 0; 365 0; 366 0; 
 367 0; 368 0; 369 1; 370 0; 371 1; 
 372 2; 373 2; 374 2; 375 2; 376 1; 
 377 1; 378 1; 379 0; 381 0; 382 0; 
 383 1; 384 1; 385 2; 386 1; 387 1; 
 388 1; 390 1; 391 1; 392 1; 394 0; 
 396 0; 397 0; 398 1; 399 15; 400 7; 
 401 4; 402 1; 403 1; 404 1; 405 2; 
 406 2; 407 1; 408 0; 409 1; 410 0; 
 412 0; 413 0; 414 0; 415 1; 416 1; 
 417 3; 418 1; 419 1; 420 1; 421 0; 
 422 0; 423 1; 424 0; 428 0; 429 2; 
 430 1; 431 3; 432 1; 433 1; 434 1; 
 435 0; 436 0; 437 0; 439 0; 440 0; 
 442 0; 443 0; 444 0; 446 0; 447 1; 
 448 1; 449 1; 450 1; 451 0; 452 0; 
 453 0; 454 0; 455 0; 456 0; 457 0; 
 458 0; 459 0; 460 0; 461 1; 462 1; 
 463 0; 464 0; 465 0; 466 0; 469 0; 
 472 0; 473 0; 474 0; 475 1; 476 1; 
 477 1; 478 1; 479 0; 480 0; 482 0; 
 483 0; 484 0; 485 0; 488 1; 489 11; 
 490 7; 491 4; 492 2; 493 1; 494 0; 
 495 0; 496 0; 497 0; 498 0; 499 0; 
 500 0; 501 0; 503 0; 504 0; 505 1; 
 506 1; 507 4; 508 3; 509 1; 510 1; 
 511 0; 512 0; 513 0; 515 0; 516 0; 
 517 0; 518 0; 519 0; 520 1; 521 0; 
 522 0; 523 0; 524 0; 525 0; 526 0; 
 529 0; 530 0; 531 0; 532 0; 533 0; 
 534 0; 535 0; 536 0; 537 0; 538 0; 
 539 0; 540 0; 541 0; 542 0; 543 0; 
 545 0; 546 0; 547 0; 549 0; 550 0; 
 551 0; 553 0; 554 0; 555 0; 556 0; 
 557 0; 558 0; 560 0; 561 0; 562 0; 
 563 1; 564 1; 565 1; 566 0; 567 0; 
 568 0; 569 0; 571 0; 572 0; 573 0; 
 575 0; 576 0; 577 0; 578 1; 579 6; 
 580 6; 581 3; 582 1; 583 1; 584 0; 
 586 0; 587 0; 588 0; 590 0; 591 0; 
 592 0; 593 1; 594 4; 595 16; 596 14; 
 597 8; 598 3; 599 1; 600 0; 

Name: M001137_A207010-101-xxx_NA_764140_TRUE_MDN35_FAME_Kynurenic acid (2TMS)
Synon: MST N: Kynurenic acid (2TMS)
Synon: RI: 764140
Synon: RI MDN35 FAME: TRUE
Synon: MST: A207010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A207010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001137_NA_correct
Synon: METB N: 4-Hydroxyquinoline-2-carboxylic acid
Synon: METB N: Kynurenate
Synon: METB N: Kynurenic acid
Synon: METB CAS: 492-27-3
Synon: METB KEGG: C01717
Synon: METB InChI: InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
Synon: METB InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/552167ea-0ee2-4ada-9f50-9f40cd95078e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H23NO3Si2
MW: 333,530
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1708
Num Peaks: 263
 70 41; 71 30; 72 69; 76 113; 77 158; 
 78 21; 79 26; 80 5; 81 6; 82 9; 
 83 28; 84 49; 85 23; 86 31; 87 38; 
 88 91; 89 129; 90 24; 91 51; 92 22; 
 93 31; 94 13; 95 8; 96 5; 97 6; 
 98 11; 99 43; 100 90; 101 68; 102 40; 
 103 71; 104 25; 105 71; 106 11; 107 14; 
 108 15; 109 6; 110 11; 111 2; 112 3; 
 113 32; 114 76; 115 253; 116 72; 117 47; 
 118 16; 119 36; 120 12; 121 15; 122 70; 
 123 8; 124 3; 125 2; 126 14; 127 70; 
 128 56; 129 38; 130 85; 131 85; 132 29; 
 133 66; 134 15; 135 12; 136 4; 137 9; 
 138 3; 139 4; 140 72; 141 33; 142 58; 
 143 71; 144 95; 145 64; 146 28; 150 2; 
 151 2; 152 30; 153 5; 154 19; 155 9; 
 156 53; 157 22; 158 99; 159 39; 160 27; 
 161 8; 162 4; 163 2; 164 0; 165 1; 
 166 1; 167 4; 168 8; 169 10; 170 54; 
 171 16; 172 45; 173 23; 174 12; 175 4; 
 176 3; 177 1; 178 1; 179 2; 180 2; 
 181 1; 182 6; 183 5; 184 38; 185 23; 
 186 123; 187 28; 188 21; 189 6; 190 4; 
 191 2; 192 1; 193 3; 194 1; 195 1; 
 196 4; 197 2; 198 15; 199 10; 200 86; 
 201 25; 202 99; 203 20; 204 10; 205 3; 
 206 2; 207 1; 208 1; 209 1; 210 1; 
 211 1; 212 9; 213 7; 214 122; 215 44; 
 216 172; 217 102; 218 45; 219 10; 220 3; 
 221 1; 222 1; 223 0; 224 1; 225 1; 
 226 2; 227 1; 228 8; 229 13; 230 44; 
 231 1000; 232 212; 233 58; 234 10; 235 2; 
 236 1; 237 1; 238 0; 240 1; 241 0; 
 242 8; 243 6; 244 26; 245 58; 246 49; 
 247 12; 248 4; 249 2; 250 1; 251 1; 
 252 0; 253 0; 254 1; 256 4; 257 1; 
 258 18; 259 6; 260 9; 261 4; 262 2; 
 263 1; 264 1; 265 1; 266 0; 269 0; 
 270 1; 271 1; 272 18; 273 8; 274 48; 
 275 15; 276 7; 277 2; 278 1; 279 1; 
 280 1; 281 1; 282 0; 284 1; 285 2; 
 286 13; 287 15; 288 209; 289 134; 290 120; 
 291 35; 292 12; 293 3; 294 1; 295 1; 
 296 1; 297 0; 300 0; 301 1; 302 26; 
 303 21; 304 344; 305 119; 306 48; 307 12; 
 308 4; 309 2; 310 1; 311 1; 313 1; 
 315 1; 316 14; 317 26; 318 795; 319 224; 
 320 89; 321 17; 322 4; 323 2; 324 1; 
 325 1; 326 1; 332 36; 333 62; 334 20; 
 335 7; 336 1; 339 1; 340 1; 341 1; 
 342 1; 356 0; 357 1; 358 1; 359 0; 
 375 0; 377 0; 435 0; 436 0; 451 0; 
 453 0; 513 0; 538 0; 

Name: M001028_A207011-101-xxx_NA_677243,31_TRUE_MDN35_FAME_Mannosamine, N-acetyl- (1MEOX) (5TMS) MP
Synon: MST N: Mannosamine, N-acetyl- (1MEOX) (5TMS) MP
Synon: RI: 677243,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A207011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A207011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001028_NA_correct
Synon: METB N: 2-Acetamido-2-deoxy-D-mannose
Synon: METB N: D-ManNAc
Synon: METB N: Mannosamine, N-acetyl-
Synon: METB N: N-acetyl-D-mannosamine
Synon: METB KEGG: C03776
Synon: METB InChI: InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1
Synon: METB InChIKey: MBLBDJOUHNCFQT-WCTZXXKLSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8c25bb12-31cf-4a2e-8720-b70ab6902449.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H58N2O6Si5
MW: 611,155
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1709
Num Peaks: 455
 70 35; 71 26; 72 108; 76 47; 77 36; 
 80 15; 81 23; 82 46; 83 108; 84 38; 
 85 35; 86 40; 87 63; 88 28; 89 339; 
 90 32; 91 18; 92 4; 93 4; 94 7; 
 95 16; 96 22; 97 16; 98 19; 99 41; 
 100 115; 101 136; 102 67; 103 541; 104 56; 
 105 63; 106 9; 107 7; 108 6; 109 10; 
 110 9; 111 21; 112 30; 113 81; 114 82; 
 115 56; 116 160; 117 663; 118 75; 119 57; 
 120 8; 121 5; 122 4; 123 4; 124 3; 
 125 9; 126 21; 127 43; 128 34; 129 737; 
 130 118; 131 160; 132 39; 133 284; 134 41; 
 135 26; 136 4; 137 8; 138 5; 139 10; 
 140 13; 141 27; 142 35; 143 79; 144 46; 
 145 22; 146 9; 150 20; 151 11; 152 10; 
 153 14; 154 19; 155 31; 156 49; 157 499; 
 158 95; 159 298; 160 45; 161 21; 162 9; 
 163 35; 164 7; 165 6; 166 6; 167 16; 
 168 22; 169 40; 170 37; 171 98; 172 37; 
 173 59; 174 16; 175 22; 176 6; 177 11; 
 178 5; 179 7; 180 7; 181 10; 182 11; 
 183 19; 184 9; 185 18; 186 26; 187 11; 
 188 12; 189 86; 190 34; 191 114; 192 22; 
 193 13; 194 5; 195 10; 196 9; 197 7; 
 198 6; 199 7; 200 7; 201 360; 202 216; 
 203 60; 204 133; 205 1000; 206 203; 207 104; 
 208 16; 209 7; 210 8; 211 5; 212 5; 
 213 40; 214 17; 215 14; 216 17; 217 227; 
 218 52; 219 25; 220 7; 221 33; 222 10; 
 223 7; 224 3; 225 3; 226 3; 227 16; 
 228 10; 229 158; 230 82; 231 42; 232 18; 
 233 7; 234 3; 235 2; 236 2; 237 4; 
 238 3; 239 3; 240 6; 241 7; 242 21; 
 243 57; 244 30; 245 30; 246 24; 247 10; 
 248 4; 249 3; 250 2; 251 5; 252 2; 
 253 3; 254 3; 255 7; 256 7; 257 12; 
 258 20; 259 9; 260 12; 261 5; 262 3; 
 263 2; 264 2; 265 5; 266 2; 267 2; 
 268 5; 269 8; 270 8; 271 7; 272 6; 
 273 5; 274 31; 275 12; 276 5; 277 18; 
 278 9; 279 4; 280 2; 281 2; 282 1; 
 283 2; 284 8; 285 11; 286 6; 287 4; 
 288 2; 289 2; 290 2; 291 25; 292 8; 
 293 6; 294 2; 295 3; 296 1; 297 3; 
 298 1; 299 1; 300 4; 301 4; 302 2; 
 303 9; 304 4; 305 19; 306 8; 307 8; 
 308 3; 309 4; 310 5; 311 4; 312 2; 
 313 1; 314 1; 315 30; 316 9; 317 6; 
 318 8; 319 674; 320 211; 321 106; 322 22; 
 323 6; 324 1; 325 1; 326 1; 327 2; 
 328 1; 329 2; 330 1; 331 1; 332 6; 
 333 3; 334 1; 335 0; 336 0; 338 0; 
 339 0; 340 0; 341 4; 342 2; 343 3; 
 344 2; 345 3; 346 3; 347 2; 348 1; 
 349 0; 350 0; 351 0; 355 0; 356 1; 
 357 1; 358 2; 359 3; 360 2; 361 2; 
 362 1; 363 0; 364 0; 365 0; 367 0; 
 368 0; 369 0; 370 0; 371 1; 372 3; 
 373 3; 374 4; 375 2; 376 2; 377 1; 
 378 0; 379 0; 380 0; 381 0; 382 0; 
 383 1; 384 1; 385 2; 386 1; 387 0; 
 388 0; 389 0; 390 0; 391 0; 392 0; 
 393 0; 394 0; 395 0; 396 0; 397 0; 
 398 0; 399 3; 400 2; 401 1; 402 1; 
 403 0; 404 0; 405 5; 406 2; 407 1; 
 408 0; 409 0; 410 0; 411 0; 413 0; 
 414 0; 415 1; 416 1; 417 4; 418 2; 
 419 1; 420 0; 421 0; 422 0; 430 0; 
 431 3; 432 1; 433 1; 434 1; 435 0; 
 436 0; 437 0; 438 0; 439 0; 443 0; 
 445 0; 446 0; 447 0; 448 1; 449 1; 
 450 0; 451 0; 452 0; 453 0; 455 0; 
 456 0; 457 0; 458 0; 459 0; 460 0; 
 461 0; 462 1; 463 0; 464 0; 465 0; 
 466 0; 467 0; 471 0; 472 0; 473 1; 
 474 1; 475 1; 476 1; 477 0; 478 0; 
 479 0; 480 0; 481 0; 487 0; 488 0; 
 489 4; 490 3; 491 2; 492 1; 493 0; 
 494 0; 496 0; 497 0; 501 0; 502 0; 
 504 0; 505 1; 506 1; 507 4; 508 2; 
 509 1; 510 0; 511 0; 515 0; 517 0; 
 518 0; 519 0; 520 0; 521 0; 522 0; 
 523 0; 524 0; 525 0; 528 0; 532 0; 
 533 0; 537 0; 538 0; 539 0; 543 0; 
 547 0; 548 0; 549 0; 550 0; 551 0; 
 552 0; 554 0; 555 0; 556 0; 561 0; 
 562 0; 563 1; 564 1; 565 1; 566 1; 
 567 0; 568 0; 572 0; 577 0; 578 0; 
 579 1; 580 1; 581 1; 582 0; 583 0; 
 584 0; 592 0; 593 1; 594 5; 595 21; 
 596 17; 597 10; 598 4; 599 2; 600 0; 

Name: M001042_A207012-101-xxx_NA_701077,88_TRUE_MDN35_FAME_Glucosamine, N-acetyl- (1MEOX) (4TMS)
Synon: MST N: Glucosamine, N-acetyl- (1MEOX) (4TMS)
Synon: RI: 701077,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A207012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A207012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001042_NA_correct
Synon: METB N: 2-acetamido-2-deoxy-D-glucose
Synon: METB N: aldehydo-N-acetyl-D-glucosamine
Synon: METB N: D-GlcNAc
Synon: METB N: Glucosamine, N-acetyl-
Synon: METB N: N-Acetylchitosamine
Synon: METB N: N-Acetyl-D-glucosamine
Synon: METB KEGG: C03776
Synon: METB InChI: InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1
Synon: METB InChIKey: MBLBDJOUHNCFQT-LXGUWJNJSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aa21be71-d106-4c95-9c9c-b7ae9c76c87e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H51N2O9PSi4
MW: 618,954
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1710
Num Peaks: 301
 70 21; 71 14; 72 92; 76 25; 77 18; 
 80 8; 81 25; 82 43; 83 46; 84 30; 
 85 26; 86 16; 87 978; 88 58; 89 159; 
 90 18; 91 10; 92 2; 93 4; 94 6; 
 95 8; 96 21; 97 46; 98 18; 99 87; 
 100 58; 101 69; 102 23; 103 486; 104 47; 
 105 46; 106 10; 107 8; 108 6; 109 13; 
 110 27; 111 26; 112 35; 113 68; 114 30; 
 115 46; 116 154; 117 458; 118 60; 119 44; 
 120 7; 121 6; 122 8; 123 23; 124 7; 
 125 9; 126 17; 127 31; 128 50; 129 999; 
 130 194; 131 181; 132 96; 133 263; 134 39; 
 135 35; 136 6; 137 40; 138 16; 139 11; 
 140 11; 141 102; 142 47; 143 124; 144 62; 
 145 27; 146 12; 150 20; 151 15; 152 11; 
 153 85; 154 80; 155 53; 156 34; 157 264; 
 158 156; 159 60; 160 29; 161 23; 162 8; 
 163 31; 164 7; 165 11; 166 7; 167 17; 
 168 27; 169 64; 170 96; 171 217; 172 85; 
 173 606; 174 102; 175 51; 176 8; 177 14; 
 178 8; 179 32; 180 12; 181 20; 182 19; 
 183 32; 184 19; 185 39; 186 79; 187 21; 
 188 11; 189 176; 190 46; 191 64; 192 12; 
 193 8; 194 6; 195 36; 196 24; 197 19; 
 198 21; 199 14; 200 94; 202 1000; 203 165; 
 204 201; 205 891; 206 179; 207 96; 208 16; 
 209 15; 210 42; 211 28; 212 47; 213 199; 
 214 46; 215 39; 216 16; 217 395; 218 106; 
 219 43; 220 9; 221 37; 222 12; 223 15; 
 224 9; 225 25; 226 9; 227 53; 228 16; 
 229 132; 230 64; 231 243; 232 52; 233 19; 
 234 5; 235 3; 236 3; 237 37; 238 58; 
 239 20; 240 12; 241 8; 242 23; 243 349; 
 244 78; 245 36; 246 55; 247 15; 248 6; 
 249 3; 250 2; 252 2; 253 5; 254 6; 
 255 78; 256 19; 257 10; 258 14; 259 7; 
 260 21; 261 5; 262 4; 263 3; 264 2; 
 265 3; 267 3; 268 14; 269 64; 270 23; 
 271 15; 272 10; 273 11; 274 369; 275 97; 
 276 40; 277 37; 278 12; 279 5; 280 2; 
 281 2; 283 6; 284 14; 285 52; 286 20; 
 287 11; 288 4; 289 3; 290 2; 291 35; 
 292 11; 293 6; 294 2; 296 4; 297 6; 
 298 3; 299 11; 300 21; 301 33; 302 14; 
 303 38; 304 12; 305 45; 306 15; 307 19; 
 308 5; 309 4; 311 4; 312 17; 313 9; 
 314 6; 315 7; 317 7; 318 6; 319 857; 
 320 252; 321 126; 322 17; 323 4; 325 1; 
 326 5; 327 40; 328 13; 329 7; 330 3; 
 333 278; 334 81; 335 32; 336 6; 337 1; 
 342 3; 343 16; 344 7; 345 48; 346 12; 
 347 5; 348 2; 358 4; 359 14; 360 5; 
 361 2; 365 7; 366 1; 367 1; 370 0; 
 374 8; 375 3; 376 2; 387 0; 389 1; 
 390 1; 391 4; 392 1; 393 1; 401 5; 
 402 3; 403 2; 404 1; 408 1; 416 1; 
 417 12; 418 4; 419 2; 420 1; 433 14; 
 434 6; 435 3; 436 1; 437 0; 481 0; 
 493 1; 494 0; 522 3; 523 39; 524 19; 
 525 10; 526 3; 527 1; 538 1; 539 1; 
 540 0; 

Name: M001042_A207013-101-xxx_NA_724417,38_PRED_MDN35_FAME_Glucosamine, N-acetyl- (1MEOX) (5TMS) BP
Synon: MST N: Glucosamine, N-acetyl- (1MEOX) (5TMS) BP
Synon: RI: 724417,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A207013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A207013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001042_NA_correct
Synon: METB N: 2-acetamido-2-deoxy-D-glucose
Synon: METB N: aldehydo-N-acetyl-D-glucosamine
Synon: METB N: D-GlcNAc
Synon: METB N: Glucosamine, N-acetyl-
Synon: METB N: N-Acetylchitosamine
Synon: METB N: N-Acetyl-D-glucosamine
Synon: METB KEGG: C03776
Synon: METB InChI: InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1
Synon: METB InChIKey: MBLBDJOUHNCFQT-LXGUWJNJSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/46933ed1-a868-4e0e-b4df-ceb65991c716.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H59NO9PSi5
MW: 677,128
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1711
Num Peaks: 398
 70 68; 71 47; 72 181; 76 88; 77 66; 
 78 11; 79 11; 80 30; 81 44; 82 46; 
 83 124; 84 68; 85 63; 86 274; 87 92; 
 88 46; 89 550; 90 54; 91 36; 92 6; 
 93 9; 94 10; 95 21; 96 40; 97 12; 
 98 31; 99 60; 100 246; 101 238; 102 191; 
 103 996; 104 106; 105 187; 106 26; 107 11; 
 108 9; 109 16; 110 11; 111 27; 112 37; 
 113 73; 114 306; 115 102; 116 241; 117 763; 
 118 102; 119 83; 120 13; 121 8; 122 4; 
 123 4; 124 5; 125 8; 126 36; 127 63; 
 128 54; 129 835; 130 142; 131 233; 132 65; 
 133 417; 134 61; 135 39; 136 6; 137 3; 
 138 5; 139 6; 140 17; 141 22; 142 38; 
 143 112; 144 145; 145 46; 146 17; 150 27; 
 151 13; 152 15; 153 19; 154 32; 155 29; 
 156 73; 157 488; 158 97; 159 322; 160 61; 
 161 28; 162 23; 163 49; 164 10; 165 8; 
 166 5; 167 8; 168 26; 169 43; 170 44; 
 171 165; 172 60; 173 118; 174 32; 175 31; 
 176 8; 177 19; 178 9; 179 6; 180 8; 
 181 14; 182 11; 183 24; 184 14; 185 15; 
 186 24; 187 13; 188 19; 189 105; 190 38; 
 191 30; 192 8; 193 7; 194 5; 195 16; 
 196 7; 197 5; 198 7; 199 14; 200 7; 
 201 498; 202 344; 203 89; 204 181; 205 1000; 
 206 205; 207 113; 208 18; 209 7; 210 16; 
 211 7; 212 4; 213 25; 214 20; 215 14; 
 216 18; 217 309; 218 75; 219 36; 220 8; 
 221 36; 222 9; 223 8; 224 3; 225 1; 
 226 3; 227 4; 228 8; 229 140; 230 79; 
 231 44; 232 19; 233 9; 234 4; 235 14; 
 236 4; 237 5; 239 1; 240 6; 241 8; 
 242 19; 243 77; 244 39; 245 40; 246 53; 
 247 17; 248 7; 249 3; 250 1; 251 3; 
 252 2; 253 1; 254 2; 255 7; 256 7; 
 257 9; 258 26; 259 13; 260 13; 261 5; 
 262 5; 263 2; 264 2; 265 2; 266 1; 
 267 2; 268 13; 269 6; 270 8; 271 7; 
 272 6; 273 7; 274 55; 275 20; 276 21; 
 277 23; 278 11; 279 4; 280 1; 281 1; 
 282 1; 283 2; 284 6; 285 15; 286 10; 
 287 4; 288 3; 289 2; 290 3; 291 33; 
 292 11; 293 8; 294 2; 295 1; 297 0; 
 298 0; 300 9; 301 3; 302 2; 303 28; 
 304 10; 305 25; 306 10; 307 12; 308 3; 
 309 7; 310 0; 311 0; 313 0; 314 3; 
 315 53; 316 17; 317 9; 318 10; 319 630; 
 320 200; 321 100; 322 21; 323 6; 324 1; 
 325 1; 326 0; 327 2; 328 2; 329 1; 
 330 1; 331 1; 332 8; 333 12; 334 5; 
 335 1; 336 0; 337 0; 339 0; 340 0; 
 341 5; 342 2; 343 1; 344 1; 345 3; 
 346 3; 347 3; 348 2; 349 0; 350 0; 
 352 0; 354 0; 355 0; 356 1; 357 1; 
 358 2; 359 4; 360 7; 361 2; 362 1; 
 363 0; 368 0; 369 0; 370 0; 371 0; 
 372 3; 373 3; 374 3; 375 2; 376 1; 
 377 0; 378 0; 379 0; 382 0; 383 0; 
 385 0; 386 0; 388 2; 389 1; 390 1; 
 391 0; 392 0; 393 0; 394 0; 395 0; 
 398 0; 399 7; 400 3; 401 2; 402 1; 
 403 1; 404 1; 405 7; 406 4; 407 1; 
 408 0; 409 0; 415 0; 416 0; 417 2; 
 418 1; 419 1; 420 0; 421 1; 422 0; 
 430 0; 431 5; 432 3; 433 2; 434 1; 
 435 1; 436 0; 438 0; 440 0; 444 0; 
 446 0; 447 1; 448 3; 449 2; 450 1; 
 451 0; 452 0; 455 0; 457 0; 462 1; 
 463 1; 464 0; 465 0; 467 0; 475 0; 
 478 1; 479 1; 480 0; 481 0; 482 0; 
 483 0; 485 0; 488 1; 489 11; 490 8; 
 491 4; 492 2; 493 1; 494 0; 504 0; 
 505 2; 506 2; 507 6; 508 4; 509 2; 
 510 0; 511 0; 513 0; 515 0; 520 1; 
 521 1; 522 1; 523 0; 559 0; 562 0; 
 563 1; 564 1; 565 1; 566 0; 568 0; 
 578 1; 579 3; 580 3; 581 2; 582 0; 
 593 1; 594 6; 595 27; 596 22; 597 12; 
 598 5; 599 2; 600 0; 

Name: M001027_A207014-101-xxx_NA_761829,44_TRUE_MDN35_FAME_Hippuric acid, 2-hydroxy- (2TMS)
Synon: MST N: Hippuric acid, 2-hydroxy- (2TMS)
Synon: RI: 761829,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A207014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A207014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001027_NA_correct
Synon: METB N: (2-hydroxybenzamido)acetic acid
Synon: METB N: Hippuric acid, 2-hydroxy-
Synon: METB N: N-(2-hydroxybenzoyl)glycine
Synon: METB N: N-(2-Hydroxybenzoyl)-glycine
Synon: METB N: N-Salicyloylglycine
Synon: METB N: o-Hydroxyhippuric acid
Synon: METB N: Salicyloylglycine
Synon: METB N: Salicylurate
Synon: METB N: salicyluric acid
Synon: METB KEGG: C07588
Synon: METB InChI: InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
Synon: METB InChIKey: ONJSZLXSECQROL-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d21ec063-72eb-48b7-8479-e246b9998520.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C15H25NO4Si2
MW: 339,535
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1712
Num Peaks: 245
 70 19; 71 15; 72 70; 76 87; 77 159; 
 78 24; 79 31; 80 4; 81 9; 82 8; 
 83 9; 84 11; 85 35; 86 31; 87 24; 
 88 19; 89 75; 90 32; 91 242; 92 67; 
 93 32; 94 5; 95 33; 96 8; 97 4; 
 98 2; 99 4; 100 16; 101 21; 102 37; 
 103 33; 104 20; 105 48; 106 8; 107 14; 
 108 2; 109 5; 110 1; 111 2; 112 1; 
 113 1; 114 2; 115 34; 116 31; 117 33; 
 118 12; 119 22; 120 28; 121 68; 122 8; 
 123 22; 124 3; 125 2; 126 3; 127 1; 
 128 1; 129 3; 130 12; 131 38; 132 27; 
 133 54; 134 14; 135 261; 136 37; 137 26; 
 138 3; 139 1; 140 0; 141 0; 142 0; 
 143 2; 144 1; 145 13; 146 15; 150 50; 
 151 135; 152 20; 153 28; 154 4; 155 7; 
 156 1; 157 1; 158 1; 159 39; 160 10; 
 161 64; 162 21; 163 24; 164 14; 165 16; 
 166 4; 167 2; 168 1; 169 0; 170 1; 
 171 1; 172 1; 173 1; 174 4; 175 110; 
 176 120; 177 64; 178 54; 179 72; 180 17; 
 181 10; 182 2; 183 1; 184 1; 185 1; 
 186 2; 187 2; 188 4; 189 2; 190 13; 
 191 23; 192 14; 193 611; 194 108; 195 54; 
 196 7; 197 2; 198 1; 199 0; 200 0; 
 202 1; 203 1; 204 13; 205 40; 206 1000; 
 207 178; 208 54; 209 14; 210 3; 211 1; 
 212 0; 213 0; 216 0; 218 2; 219 4; 
 220 11; 221 5; 222 4; 223 2; 224 1; 
 225 1; 226 0; 227 0; 232 0; 233 2; 
 234 50; 235 11; 236 6; 237 4; 238 1; 
 239 0; 240 0; 247 0; 248 1; 249 7; 
 250 9; 251 4; 252 3; 253 1; 254 1; 
 255 0; 257 0; 258 0; 259 0; 260 0; 
 261 0; 262 0; 263 1; 264 3; 265 3; 
 266 4; 267 5; 268 2; 269 1; 271 0; 
 272 0; 273 0; 274 0; 275 0; 276 0; 
 277 1; 278 7; 279 3; 280 7; 281 2; 
 282 1; 283 1; 284 0; 285 1; 286 0; 
 287 0; 288 0; 289 0; 290 1; 291 0; 
 292 1; 293 1; 294 24; 295 7; 296 3; 
 297 1; 298 0; 299 0; 300 0; 301 0; 
 302 0; 304 0; 306 2; 307 1; 308 2; 
 309 1; 310 0; 314 0; 315 0; 317 0; 
 321 0; 322 4; 323 9; 324 404; 325 113; 
 326 45; 327 8; 328 2; 329 0; 330 0; 
 331 0; 332 0; 333 0; 334 0; 338 1; 
 339 11; 340 3; 341 1; 347 0; 349 0; 
 364 0; 365 0; 381 0; 396 0; 397 0; 

Name: M000000_A207015-101-xxx_NA_722540,44_PRED_MDN35_FAME_Gamma-Glutamylvaline_4TMS
Synon: MST N: Gamma-Glutamylvaline_4TMS
Synon: RI: 722540,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A207015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A207015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dda46777-ccb3-4cf7-9677-6980a7e35bb1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1713
Num Peaks: 256
 70 5; 71 2; 76 6; 77 3; 79 1; 
 80 1; 81 5; 82 6; 83 19; 84 7; 
 85 5; 86 5; 87 2; 88 1; 89 1; 
 90 1; 93 2; 94 5; 95 4; 96 7; 
 97 2; 98 6; 99 5; 100 58; 101 12; 
 102 35; 103 9; 104 2; 105 1; 108 22; 
 109 2; 110 9; 111 1; 112 9; 113 10; 
 114 13; 115 33; 116 18; 117 12; 118 3; 
 119 2; 120 1; 121 1; 122 1; 123 1; 
 124 1; 125 1; 126 11; 128 290; 129 48; 
 130 22; 131 16; 132 13; 133 37; 134 6; 
 135 5; 137 30; 138 5; 139 7; 140 12; 
 141 3; 142 92; 143 30; 144 29; 145 11; 
 150 8; 151 2; 152 3; 153 8; 154 18; 
 155 16; 156 100; 157 24; 158 9; 159 4; 
 160 2; 161 4; 162 1; 163 2; 165 1; 
 166 2; 167 2; 168 5; 169 1; 170 23; 
 171 12; 172 16; 173 5; 174 7; 175 2; 
 176 1; 179 1; 180 1; 182 5; 183 2; 
 184 6; 185 45; 186 244; 187 42; 188 31; 
 189 5; 190 4; 191 9; 192 1; 193 2; 
 194 2; 195 2; 196 3; 198 44; 199 8; 
 200 14; 201 4; 202 11; 203 7; 204 3; 
 205 2; 206 1; 207 1; 209 18; 210 11; 
 211 4; 212 4; 213 63; 214 14; 215 4; 
 216 34; 217 9; 218 37; 219 8; 220 4; 
 221 10; 222 2; 223 1; 224 1; 225 1; 
 226 5; 227 6; 228 36; 229 17; 230 19; 
 231 6; 232 7; 233 1; 237 5; 238 2; 
 239 3; 240 4; 241 2; 242 2; 243 5; 
 244 8; 245 5; 246 4; 247 2; 248 2; 
 253 1; 254 2; 255 11; 256 11; 257 6; 
 258 11; 259 4; 260 8; 261 16; 262 4; 
 263 2; 269 1; 270 1; 271 1; 272 10; 
 273 3; 274 84; 275 22; 276 10; 277 1; 
 283 6; 284 4; 285 2; 286 4; 287 1; 
 288 12; 289 3; 290 1; 291 2; 292 1; 
 299 4; 300 25; 301 9; 302 4; 303 42; 
 304 13; 305 5; 311 8; 312 4; 313 2; 
 314 7; 315 2; 316 17; 317 5; 318 2; 
 326 1; 327 111; 328 100; 329 39; 330 13; 
 331 3; 332 1; 339 5; 340 1; 345 3; 
 346 53; 347 17; 348 30; 349 8; 350 3; 
 355 4; 356 1; 357 1; 373 1; 374 1; 
 399 2; 401 12; 402 6; 403 3; 415 3; 
 417 1000; 418 387; 419 190; 420 57; 421 15; 
 422 4; 423 1; 427 1; 429 28; 430 10; 
 431 5; 432 1; 443 1; 444 2; 445 8; 
 446 4; 447 2; 448 1; 491 14; 492 7; 
 493 3; 494 1; 519 65; 520 31; 521 17; 
 522 5; 523 1; 534 12; 535 7; 536 3; 
 537 1; 

Name: M001229_A207017-101-xxx_NA_725142_PRED_MDN35_FAME_Glycylglycylglycine [-H2O] (3TMS)
Synon: MST N: Glycylglycylglycine [-H2O] (3TMS)
Synon: RI: 725142
Synon: RI MDN35 FAME: PRED
Synon: MST: A207017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A207017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001229_NA_correct
Synon: METB N: Glycylglycylglycine
Synon: METB N: Glycyl-glycyl-glycine
Synon: METB N: Gly-Gly-Gly
Synon: METB N: Triglycine
Synon: METB InChI: InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)
Synon: METB InChIKey: XKUKSGPZAADMRA-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/08341830-040e-4b00-ad9e-3553bef0ace8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1715
Num Peaks: 492
 70 43; 71 27; 72 106; 76 20; 77 15; 
 78 2; 79 6; 80 2; 81 9; 82 4; 
 83 5; 84 34; 85 32; 86 597; 87 68; 
 88 39; 89 26; 90 4; 91 2; 92 1; 
 93 2; 94 1; 95 3; 96 4; 97 6; 
 98 17; 99 21; 100 347; 101 95; 102 58; 
 103 21; 104 5; 105 5; 106 1; 107 0; 
 108 4; 109 2; 110 1; 111 4; 112 4; 
 113 21; 114 39; 115 31; 116 69; 117 60; 
 118 12; 119 17; 120 3; 121 2; 122 1; 
 123 2; 124 1; 125 3; 126 3; 127 11; 
 128 24; 129 27; 130 87; 131 59; 132 24; 
 133 67; 134 10; 135 6; 136 3; 137 1; 
 138 1; 139 2; 140 3; 141 16; 142 17; 
 143 25; 144 27; 145 7; 146 16; 150 3; 
 151 1; 152 1; 153 29; 154 7; 155 14; 
 156 10; 157 17; 158 60; 159 13; 160 16; 
 161 4; 162 2; 163 1; 164 1; 165 1; 
 166 1; 167 12; 168 3; 169 23; 170 12; 
 171 55; 172 416; 173 251; 174 1000; 175 190; 
 176 80; 177 9; 178 2; 179 2; 180 2; 
 181 2; 182 4; 183 11; 184 4; 185 9; 
 186 9; 187 44; 188 50; 189 12; 190 5; 
 191 1; 192 1; 193 0; 195 0; 196 1; 
 197 3; 198 2; 199 23; 200 12; 201 80; 
 202 17; 203 8; 204 2; 205 1; 206 1; 
 207 0; 208 2; 209 1; 210 4; 211 2; 
 212 1; 213 4; 214 7; 215 9; 216 3; 
 217 2; 218 1; 219 1; 220 1; 221 1; 
 222 0; 223 0; 224 1; 225 2; 226 2; 
 227 29; 228 11; 229 10; 230 3; 231 1; 
 232 0; 233 0; 234 0; 235 0; 236 0; 
 237 0; 238 0; 239 1; 240 2; 241 7; 
 242 4; 243 274; 244 143; 245 45; 246 12; 
 247 2; 248 13; 249 4; 250 2; 251 0; 
 252 1; 253 0; 254 2; 255 4; 256 3; 
 257 6; 258 6; 259 171; 260 41; 261 16; 
 262 3; 263 1; 264 1; 265 1; 266 0; 
 267 0; 268 2; 269 1; 270 1; 271 2; 
 272 2; 273 7; 274 2; 275 1; 276 1; 
 277 1; 278 0; 279 0; 280 0; 282 4; 
 283 1; 284 7; 285 2; 286 0; 287 1; 
 288 1; 289 1; 290 0; 291 1; 292 0; 
 294 0; 295 0; 296 0; 297 5; 298 8; 
 299 3; 300 5; 301 2; 302 1; 303 1; 
 304 0; 305 0; 306 0; 307 0; 308 0; 
 309 0; 310 0; 311 0; 312 0; 313 0; 
 314 1; 315 1; 316 3; 317 3; 318 1; 
 319 1; 320 1; 321 0; 323 0; 324 1; 
 325 0; 326 1; 329 2; 330 1; 331 1; 
 332 0; 333 0; 334 0; 335 0; 336 0; 
 337 0; 338 0; 339 1; 340 0; 341 0; 
 342 0; 343 1; 344 10; 345 4; 346 2; 
 347 1; 348 0; 349 0; 351 0; 352 0; 
 353 0; 354 0; 355 1; 356 1; 357 0; 
 358 1; 359 0; 360 0; 361 0; 362 0; 
 363 0; 364 0; 365 1; 366 0; 367 0; 
 368 0; 369 0; 370 1; 371 2; 372 65; 
 373 22; 374 10; 375 2; 376 0; 377 1; 
 378 1; 379 1; 380 1; 383 0; 384 0; 
 386 0; 387 20; 388 8; 389 4; 390 1; 
 391 1; 392 0; 393 0; 394 0; 395 0; 
 398 0; 400 0; 401 0; 402 0; 404 0; 
 405 0; 406 1; 407 0; 408 0; 409 0; 
 410 0; 412 0; 414 0; 417 0; 419 0; 
 420 1; 421 0; 422 1; 423 0; 424 0; 
 425 1; 426 0; 427 0; 428 0; 429 0; 
 430 0; 431 0; 432 0; 433 0; 436 0; 
 437 0; 438 1; 439 1; 440 0; 441 1; 
 442 1; 443 0; 445 0; 446 0; 447 0; 
 450 0; 451 0; 452 0; 453 0; 454 0; 
 456 0; 457 0; 458 0; 459 1; 460 0; 
 461 0; 462 0; 463 0; 464 0; 465 0; 
 466 0; 467 0; 468 0; 469 0; 470 0; 
 471 0; 472 0; 473 0; 474 0; 475 0; 
 476 0; 477 0; 478 0; 479 0; 481 0; 
 482 0; 483 1; 484 1; 485 0; 486 0; 
 487 0; 488 0; 489 0; 490 0; 491 0; 
 492 1; 493 0; 494 0; 495 0; 496 0; 
 497 0; 498 0; 499 0; 500 0; 502 0; 
 503 0; 504 0; 506 0; 507 0; 508 1; 
 509 0; 510 0; 511 1; 512 0; 513 0; 
 514 1; 515 0; 516 0; 518 0; 519 0; 
 520 0; 521 0; 522 0; 523 1; 524 0; 
 525 0; 526 0; 527 1; 528 0; 529 0; 
 530 1; 531 0; 532 0; 534 0; 535 0; 
 536 0; 537 0; 538 1; 539 0; 540 0; 
 541 0; 542 0; 544 0; 545 0; 546 0; 
 547 0; 548 0; 549 1; 550 0; 551 0; 
 552 0; 553 0; 554 0; 555 0; 556 0; 
 557 0; 558 0; 559 0; 560 0; 561 0; 
 562 0; 563 0; 564 0; 565 0; 566 0; 
 567 0; 570 0; 571 0; 572 0; 573 0; 
 574 0; 575 0; 576 0; 577 0; 578 0; 
 579 1; 580 0; 581 0; 582 0; 583 0; 
 584 0; 585 0; 586 0; 587 0; 588 0; 
 589 0; 590 0; 591 0; 592 0; 593 0; 
 594 0; 595 0; 596 0; 597 0; 598 0; 
 599 1; 600 0; 

Name: M001139_A208001-101-xxx_NA_693757,5_TRUE_MDN35_FAME_Dopamine (4TMS)
Synon: MST N: Dopamine (4TMS)
Synon: RI: 693757,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A208001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A208001-101-xxx_
Synon: MST SEL MASS: 174|426|338|86|100
Synon: METB: M001139_NA_correct
Synon: METB N: 2-(3,4-dihydroxyphenyl)ethylamine
Synon: METB N: 3,4-Dihydroxyphenethylamine
Synon: METB N: 3-Hydroxytyramine
Synon: METB N: 4-(2-aminoethyl)-1,2-benzenediol
Synon: METB N: 4-(2-aminoethyl)benzene-1,2-diol
Synon: METB N: 4-(2-aminoethyl)catechol
Synon: METB N: 4-(2-aminoethyl)pyrocatechol
Synon: METB N: Deoxyepinephrine
Synon: METB N: dopamina
Synon: METB N: dopamine
Synon: METB N: Dopamine
Synon: METB N: dopaminum
Synon: METB N: Hydroxytyramin
Synon: METB KEGG: C03758
Synon: METB InChI: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
Synon: METB InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1045c80f-7c97-4b11-9675-318064a3f56b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H43NO2Si4
MW: 441,903
CAS#: NA
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1716
Num Peaks: 121
 70 6; 71 5; 72 18; 76 4; 77 9; 
 78 5; 82 2; 83 4; 85 7; 86 299; 
 87 29; 88 13; 89 5; 90 2; 91 10; 
 95 3; 97 2; 99 4; 100 126; 101 20; 
 102 22; 103 14; 104 17; 105 12; 106 1; 
 107 2; 113 4; 114 3; 115 11; 116 13; 
 117 31; 118 7; 119 17; 120 2; 121 2; 
 129 8; 130 37; 131 32; 132 9; 133 22; 
 134 4; 135 5; 136 1; 137 2; 143 2; 
 144 9; 145 7; 146 6; 150 3; 151 3; 
 158 9; 159 4; 160 2; 161 4; 162 3; 
 163 4; 164 1; 165 1; 172 9; 173 3; 
 174 1000; 175 212; 176 102; 177 19; 178 5; 
 179 69; 180 12; 181 6; 188 2; 189 2; 
 190 2; 191 3; 192 3; 193 11; 194 3; 
 195 3; 205 1; 207 4; 208 1; 209 6; 
 210 2; 213 1; 218 2; 219 2; 220 3; 
 221 4; 222 1; 223 3; 233 2; 234 2; 
 235 1; 236 1; 237 16; 238 4; 239 2; 
 248 9; 249 4; 250 10; 251 4; 252 3; 
 253 1; 264 9; 265 10; 266 3; 267 13; 
 268 5; 269 1; 279 1; 280 1; 281 2; 
 338 12; 339 5; 340 2; 352 7; 353 2; 
 354 1; 425 2; 426 30; 427 13; 428 7; 
 429 3; 

Name: M001028_A208003-101-xxx_NA_703731,81_TRUE_MDN35_FAME_Mannosamine, N-acetyl- (1MEOX) (4TMS)
Synon: MST N: Mannosamine, N-acetyl- (1MEOX) (4TMS)
Synon: RI: 703731,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A208003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A208003-101-xxx_
Synon: MST SEL MASS: 274|319|205|202|333
Synon: METB: M001028_NA_correct
Synon: METB N: 2-Acetamido-2-deoxy-D-mannose
Synon: METB N: D-ManNAc
Synon: METB N: Mannosamine, N-acetyl-
Synon: METB N: N-acetyl-D-mannosamine
Synon: METB KEGG: C03776
Synon: METB InChI: InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1
Synon: METB InChIKey: MBLBDJOUHNCFQT-WCTZXXKLSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/595aa9a2-e490-4015-a499-dc73964dd449.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H50N2O6Si4
MW: 538,974
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1717
Num Peaks: 259
 70 40; 71 27; 72 127; 76 64; 77 56; 
 78 33; 79 49; 80 18; 81 33; 82 68; 
 83 84; 84 58; 85 39; 86 29; 87 1000; 
 88 67; 89 266; 90 30; 91 63; 92 7; 
 93 10; 94 10; 95 16; 96 31; 97 43; 
 98 26; 99 102; 100 100; 101 114; 102 36; 
 103 435; 104 43; 105 49; 106 15; 107 12; 
 108 8; 109 16; 110 33; 111 37; 112 44; 
 113 78; 114 43; 115 59; 116 201; 117 621; 
 118 78; 119 52; 120 10; 121 8; 122 11; 
 123 22; 124 10; 125 11; 126 22; 127 34; 
 128 38; 129 811; 130 185; 131 180; 132 75; 
 133 280; 134 41; 135 35; 136 6; 137 36; 
 138 20; 139 9; 140 17; 141 57; 142 48; 
 143 113; 144 57; 145 33; 146 8; 150 18; 
 151 13; 152 11; 153 45; 154 51; 155 45; 
 156 28; 157 443; 158 150; 159 46; 160 18; 
 161 19; 162 5; 163 69; 164 12; 165 17; 
 166 8; 167 16; 168 22; 169 31; 170 51; 
 171 182; 172 41; 173 257; 174 59; 175 29; 
 176 8; 177 11; 178 5; 179 18; 180 11; 
 181 13; 182 13; 183 30; 184 16; 185 25; 
 186 47; 187 14; 188 10; 189 129; 190 33; 
 191 38; 192 8; 193 6; 194 4; 195 21; 
 196 17; 197 16; 198 15; 199 12; 200 59; 
 201 49; 202 703; 203 116; 204 97; 205 666; 
 206 128; 207 70; 208 12; 209 10; 210 20; 
 211 11; 212 22; 213 82; 214 22; 215 22; 
 216 9; 217 200; 218 50; 219 27; 220 6; 
 221 24; 222 8; 223 8; 224 5; 225 16; 
 226 6; 227 25; 228 9; 229 76; 230 23; 
 231 124; 232 24; 233 13; 234 3; 237 14; 
 238 27; 239 10; 240 8; 241 5; 242 6; 
 243 78; 244 22; 245 17; 246 26; 247 26; 
 248 9; 249 4; 252 3; 253 4; 254 4; 
 255 30; 256 9; 257 7; 258 4; 259 11; 
 260 12; 261 5; 262 3; 264 6; 268 5; 
 269 25; 270 9; 271 8; 272 4; 273 9; 
 274 76; 275 20; 276 9; 277 12; 278 5; 
 280 2; 281 2; 282 5; 283 11; 284 13; 
 285 25; 286 16; 287 3; 288 6; 291 14; 
 292 5; 293 3; 298 3; 299 7; 300 9; 
 301 14; 302 6; 303 8; 304 3; 305 19; 
 306 7; 307 7; 312 5; 313 5; 314 4; 
 315 4; 317 2; 319 262; 320 79; 321 44; 
 322 10; 326 2; 327 9; 328 4; 330 2; 
 332 3; 333 32; 334 11; 335 5; 342 2; 
 343 6; 344 5; 345 12; 346 5; 359 6; 
 361 2; 365 3; 373 5; 374 8; 375 5; 
 376 5; 401 5; 402 6; 417 4; 418 3; 
 419 2; 433 4; 474 2; 492 5; 499 6; 
 522 2; 523 9; 524 6; 525 3; 

Name: M000000_A208005-101-xxx_NA_723967,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 723967,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A208005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A208005-101-xxx_
Synon: MST SEL MASS: 463|478|361|203|156
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dd45d457-becd-4be3-9528-1cdb635a007a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1718
Num Peaks: 136
 70 7; 76 19; 77 10; 82 39; 83 12; 
 84 22; 85 14; 86 12; 87 5; 96 7; 
 98 8; 100 66; 101 10; 102 8; 109 41; 
 110 5; 112 31; 113 20; 115 98; 116 46; 
 117 24; 118 7; 119 7; 126 49; 128 83; 
 129 25; 131 127; 133 156; 134 17; 135 12; 
 139 25; 140 19; 141 5; 142 15; 143 5; 
 144 15; 145 7; 150 10; 153 5; 156 1000; 
 157 119; 158 42; 159 5; 161 5; 163 39; 
 164 7; 168 5; 170 7; 172 36; 173 10; 
 174 22; 181 8; 182 7; 183 17; 184 12; 
 186 15; 188 39; 190 90; 191 17; 192 7; 
 199 73; 200 14; 201 5; 203 499; 204 51; 
 206 385; 207 61; 208 27; 211 19; 212 5; 
 213 7; 214 7; 216 22; 221 37; 222 7; 
 223 5; 227 44; 228 54; 229 25; 230 88; 
 231 19; 232 12; 243 131; 244 48; 245 44; 
 246 15; 247 5; 255 8; 256 5; 257 5; 
 258 37; 259 7; 260 8; 271 127; 272 58; 
 273 20; 274 58; 275 12; 276 5; 278 32; 
 279 8; 280 14; 289 5; 299 32; 300 7; 
 301 22; 302 7; 304 12; 319 5; 320 5; 
 332 20; 333 5; 335 19; 336 5; 345 20; 
 346 10; 348 124; 349 32; 350 17; 361 384; 
 362 107; 363 53; 364 12; 373 41; 374 12; 
 375 7; 388 8; 389 12; 407 5; 435 5; 
 463 195; 464 71; 465 39; 466 10; 478 17; 
 479 7; 

Name: M000000_A208008-101-xxx_NA_725023,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 725023,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A208008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A208008-101-xxx_
Synon: MST SEL MASS: 288|244|205|117|173
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e75799c9-e8b4-4665-8d5c-540cc3983520.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1719
Num Peaks: 39
 84 82; 85 54; 89 245; 96 54; 100 217; 
 101 109; 103 109; 109 54; 113 54; 116 82; 
 117 375; 118 54; 119 190; 129 82; 130 136; 
 132 136; 141 54; 143 109; 173 190; 174 163; 
 175 54; 189 163; 191 136; 202 54; 204 54; 
 205 511; 207 136; 221 27; 229 82; 230 54; 
 244 245; 259 82; 281 109; 288 1000; 289 217; 
 319 27; 330 82; 389 27; 420 82; 

Name: M000000_A208009-101-xxx_NA_725805,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 725805,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A208009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A208009-101-xxx_
Synon: MST SEL MASS: 361|259|217|204|243
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/699fa405-011c-4e9c-9da2-ed8ae56249a0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1720
Num Peaks: 42
 100 201; 101 100; 103 424; 117 226; 129 348; 
 131 100; 133 201; 143 100; 155 50; 157 100; 
 163 75; 169 226; 173 100; 189 323; 191 150; 
 204 549; 205 201; 206 50; 207 50; 217 1000; 
 218 298; 219 100; 220 75; 229 50; 231 75; 
 243 226; 244 50; 259 348; 260 75; 271 175; 
 305 50; 308 50; 319 100; 321 348; 322 75; 
 323 50; 331 50; 359 50; 361 749; 362 201; 
 363 100; 374 50; 

Name: M001045_A208010-101-xxx_NA_742373,81_TRUE_MDN35_FAME_Lipoamide, alpha- (2TMS)
Synon: MST N: Lipoamide, alpha- (2TMS)
Synon: RI: 742373,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A208010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A208010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001045_NA_correct
Synon: METB N: ()-alpha-Lipoamide
Synon: METB N: (+/-)-alpha- Lipoamide
Synon: METB N: 5-(1,2-dithiolan-3-yl)pentanamide
Synon: METB N: alpha-Lipoamide
Synon: METB N: alpha-lipoic acid amide
Synon: METB N: alpha-Lipoic amide
Synon: METB N: DL-6,8-Thioctic acid amide
Synon: METB N: DL-alpha-Lipoamide
Synon: METB N: lipoamide
Synon: METB N: Lipoamide, alpha-
Synon: METB N: Thioctamide
Synon: METB N: Thioctic acid amide
Synon: METB N: vitamin N
Synon: METB CAS: 3206-73-3
Synon: METB KEGG: C00248
Synon: METB InChI: InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
Synon: METB InChIKey: FCCDDURTIIUXBY-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/12dfbdc6-74b3-4aea-af71-589961e6d61a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C14H31NOS2Si2
MW: 349,706
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1721
Num Peaks: 259
 70 129; 71 174; 72 595; 76 214; 77 310; 
 78 97; 79 450; 80 207; 81 454; 82 213; 
 83 53; 84 116; 85 193; 86 73; 87 149; 
 88 25; 89 26; 90 36; 91 125; 92 36; 
 93 140; 94 149; 95 108; 96 22; 97 31; 
 98 32; 99 161; 100 196; 101 144; 102 40; 
 103 136; 104 15; 105 411; 106 57; 107 75; 
 108 44; 109 14; 110 15; 111 44; 112 25; 
 113 276; 114 61; 115 115; 116 207; 117 156; 
 118 42; 119 60; 120 378; 121 83; 122 168; 
 123 48; 124 17; 125 15; 126 66; 127 145; 
 128 117; 129 36; 130 53; 131 561; 132 125; 
 133 286; 134 50; 135 38; 136 12; 137 27; 
 138 14; 139 13; 140 21; 141 6; 142 26; 
 143 9; 144 44; 145 31; 146 29; 150 66; 
 151 30; 152 17; 153 10; 154 90; 155 34; 
 156 38; 157 12; 158 28; 159 12; 160 13; 
 161 14; 162 5; 163 33; 164 11; 165 14; 
 166 10; 167 11; 168 11; 169 5; 170 7; 
 171 7; 172 24; 173 12; 174 20; 175 16; 
 176 9; 177 4; 179 7; 180 8; 181 9; 
 182 11; 183 6; 184 13; 185 11; 186 11; 
 187 152; 188 328; 189 113; 190 46; 191 7; 
 192 3; 193 2; 194 11; 195 9; 196 18; 
 197 6; 198 22; 199 10; 200 42; 201 18; 
 202 11; 203 961; 204 239; 205 93; 206 14; 
 207 8; 209 2; 210 18; 211 7; 212 22; 
 213 18; 214 52; 215 15; 216 711; 217 189; 
 218 94; 219 18; 220 27; 221 12; 222 3; 
 223 3; 224 2; 225 0; 226 37; 227 12; 
 228 35; 229 43; 230 112; 231 41; 232 23; 
 233 3; 234 5; 235 85; 236 16; 237 9; 
 238 1; 240 1; 242 42; 243 12; 244 240; 
 245 61; 246 33; 247 8; 248 8; 249 5; 
 250 2; 251 3; 254 1; 256 19; 257 6; 
 258 5; 259 3; 260 134; 261 34; 262 47; 
 263 7; 264 4; 265 4; 266 0; 267 2; 
 268 2; 270 71; 271 19; 272 6; 273 2; 
 274 3; 275 2; 276 3; 277 21; 278 7; 
 279 4; 281 2; 282 2; 283 2; 284 106; 
 285 39; 286 17; 287 5; 288 7; 289 5; 
 290 28; 291 10; 292 4; 293 4; 301 3; 
 302 64; 303 24; 304 12; 305 3; 306 1; 
 307 1; 314 3; 315 13; 316 1000; 317 354; 
 318 192; 319 43; 320 15; 321 4; 322 4; 
 323 3; 324 2; 328 4; 332 1; 333 5; 
 334 42; 335 14; 336 11; 337 2; 338 4; 
 339 1; 340 1; 348 8; 349 213; 350 71; 
 351 43; 352 14; 353 3; 354 1; 355 2; 
 367 1; 371 0; 384 1; 386 1; 401 1; 
 417 0; 457 0; 462 1; 473 0; 514 1; 
 527 0; 529 0; 537 1; 553 0; 

Name: M000000_A208011-101-xxx_NA_728523,5_PRED_MDN35_FAME_D208496
Synon: MST N: D208496
Synon: RI: 728523,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A208011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A208011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e1b4574e-17e6-4a29-805f-446e575fa4b8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1722
Num Peaks: 46
 72 16; 76 48; 77 153; 84 367; 89 238; 
 101 113; 103 343; 114 157; 116 4; 117 181; 
 129 145; 131 28; 133 435; 140 4; 141 8; 
 144 4; 151 12; 167 4; 171 8; 173 4; 
 175 4; 188 4; 189 173; 191 56; 205 1000; 
 206 105; 207 121; 217 65; 231 4; 272 8; 
 273 125; 306 4; 318 4; 363 16; 365 4; 
 374 4; 377 4; 392 4; 415 4; 452 8; 
 479 4; 486 4; 515 4; 565 4; 581 4; 
 582 4; 

Name: M000000_A208012-101-xxx_NA_726922,56_PRED_MDN35_FAME_N-Acetylmannosamine_2_1MeOX_4TMS
Synon: MST N: N-Acetylmannosamine_2_1MeOX_4TMS
Synon: RI: 726922,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A208012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A208012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2de472c1-92cf-4abb-b2d3-14d9fff70b57.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1723
Num Peaks: 231
 70 29; 71 26; 76 51; 77 40; 78 7; 
 79 11; 80 11; 81 26; 82 48; 83 55; 
 84 44; 85 40; 86 26; 87 733; 88 55; 
 89 227; 90 26; 91 22; 92 4; 93 7; 
 94 7; 95 15; 96 26; 97 26; 98 26; 
 99 147; 100 84; 101 139; 102 33; 103 538; 
 104 51; 105 51; 106 11; 107 11; 108 7; 
 109 15; 110 29; 111 51; 112 44; 113 77; 
 114 40; 115 55; 116 249; 117 725; 118 88; 
 119 55; 120 7; 121 7; 122 7; 123 22; 
 124 11; 125 15; 126 26; 127 44; 128 33; 
 129 795; 130 227; 131 190; 132 99; 133 300; 
 134 44; 135 44; 136 7; 137 48; 138 22; 
 139 7; 140 15; 141 66; 142 77; 143 128; 
 144 66; 145 44; 146 4; 150 22; 151 15; 
 152 15; 153 33; 154 44; 155 70; 157 905; 
 158 231; 159 77; 160 22; 161 18; 162 4; 
 163 139; 164 22; 165 26; 166 11; 167 15; 
 168 26; 169 29; 170 66; 171 242; 172 44; 
 173 337; 174 88; 175 40; 176 7; 177 11; 
 178 4; 179 15; 180 11; 181 15; 182 15; 
 183 51; 184 15; 185 29; 186 51; 187 18; 
 188 11; 189 234; 190 51; 191 40; 192 7; 
 193 7; 194 4; 195 18; 196 18; 197 22; 
 198 22; 199 15; 200 70; 201 88; 202 784; 
 203 139; 204 132; 205 1000; 206 194; 207 110; 
 208 18; 209 11; 210 22; 211 15; 212 26; 
 213 84; 214 29; 215 26; 216 7; 217 234; 
 218 59; 219 37; 220 7; 221 26; 222 7; 
 223 7; 224 4; 225 18; 226 7; 227 33; 
 228 7; 229 84; 230 29; 231 183; 232 33; 
 233 18; 234 4; 237 11; 238 33; 239 11; 
 240 15; 241 7; 242 7; 243 62; 244 22; 
 245 11; 246 29; 247 77; 248 18; 249 7; 
 253 4; 254 4; 255 33; 256 11; 257 7; 
 258 4; 259 4; 260 11; 261 7; 262 4; 
 268 4; 269 26; 270 11; 271 11; 272 4; 
 273 18; 274 51; 275 15; 276 4; 277 11; 
 278 4; 281 4; 284 4; 285 15; 286 7; 
 287 4; 288 4; 291 15; 292 4; 293 4; 
 299 7; 300 7; 301 15; 302 7; 303 7; 
 304 4; 305 15; 306 4; 307 7; 312 4; 
 313 4; 314 4; 317 4; 319 315; 320 95; 
 321 48; 322 11; 327 7; 328 4; 330 4; 
 333 15; 334 7; 343 7; 345 15; 346 4; 
 361 4; 365 4; 433 4; 451 4; 523 7; 
 524 4; 

Name: M000000_A208013-101-xxx_NA_727564,81_PRED_MDN35_FAME_Pyridoxamine_4TMS
Synon: MST N: Pyridoxamine_4TMS
Synon: RI: 727564,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A208013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A208013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/56c74fb5-2d53-4a36-ac62-f764bac8bd3d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1724
Num Peaks: 178
 70 2; 71 2; 76 3; 77 3; 78 1; 
 79 2; 80 1; 81 1; 83 2; 84 2; 
 85 2; 86 10; 87 3; 88 1; 89 1; 
 91 2; 92 1; 93 1; 94 1; 95 1; 
 96 1; 97 2; 98 1; 99 2; 100 11; 
 101 2; 102 3; 103 4; 104 1; 105 2; 
 106 3; 107 1; 109 2; 110 1; 111 1; 
 113 3; 114 2; 115 2; 116 3; 117 5; 
 118 2; 119 4; 120 2; 121 1; 122 1; 
 123 1; 124 1; 129 1; 130 44; 131 21; 
 132 8; 133 26; 134 5; 135 3; 136 2; 
 137 1; 143 1; 144 1; 145 1; 146 54; 
 150 4; 151 2; 152 1; 158 1; 160 2; 
 161 2; 162 5; 163 1; 164 5; 165 3; 
 166 1; 167 1; 172 1; 174 7; 175 3; 
 176 4; 177 2; 178 10; 179 7; 180 10; 
 181 2; 182 1; 187 1; 188 2; 189 3; 
 190 3; 191 5; 192 11; 193 6; 194 7; 
 195 2; 196 4; 197 1; 202 1; 203 2; 
 204 5; 205 12; 206 15; 207 11; 208 9; 
 209 2; 210 1; 217 1; 218 2; 219 3; 
 220 9; 221 24; 222 13; 223 4; 224 2; 
 234 1; 235 1; 236 4; 237 2; 238 3; 
 247 1; 248 1; 249 2; 250 11; 251 5; 
 252 22; 253 7; 254 3; 262 1; 263 4; 
 264 8; 265 10; 266 6; 267 4; 268 4; 
 269 1; 277 7; 278 5; 279 21; 280 1000; 
 281 265; 282 111; 283 19; 284 4; 291 1; 
 292 1; 293 42; 294 18; 295 446; 296 124; 
 297 46; 298 9; 299 2; 307 1; 309 1; 
 310 1; 323 4; 324 2; 325 1; 337 3; 
 338 4; 339 1; 340 1; 351 6; 352 2; 
 353 7; 354 3; 355 1; 365 2; 366 1; 
 367 10; 368 4; 369 3; 370 1; 381 1; 
 382 1; 439 1; 441 68; 442 31; 443 16; 
 444 4; 445 1; 455 1; 

Name: M000092_A209001-101-xxx_NA_721904,69_PRED_MDN35_FAME_Allantoin (3TMS)
Synon: MST N: Allantoin (3TMS)
Synon: RI: 721904,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A209001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A209001-101-xxx_
Synon: MST SEL MASS: 259|359|189|243|374
Synon: METB: M000092_no_preferred
Synon: METB N: (2,5-dioxo-4-imidazolidinyl)urea
Synon: METB N: 5-ureidohydantoin
Synon: METB N: allantoin
Synon: METB N: Allantoin
Synon: METB N: Glyoxyldiureide
Synon: METB N: Glyoxylic(acid) diureide
Synon: METB N: Hydantoin, 5-ureido-
Synon: METB N: N-(2,5-dioxoimidazolidin-4-yl)urea
Synon: METB CAS: 97-59-6
Synon: METB KEGG: C01551
Synon: METB MAPMAN: Allantoin
Synon: METB InChI: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
Synon: METB InChIKey: POJWUDADGALRAB-UHFFFAOYSA-N
Synon: METB CLASS: Amide (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/28925d1b-da97-4cc3-8c7c-92e621794bba.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C13H30N4O3Si3
MW: 374,659
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1727
Num Peaks: 190
 70 110; 71 106; 72 338; 77 23; 78 38; 
 79 156; 81 16; 82 24; 83 18; 84 35; 
 86 140; 87 56; 89 29; 90 23; 92 6; 
 95 24; 96 22; 97 19; 98 30; 99 128; 
 100 1000; 102 134; 103 52; 105 37; 106 10; 
 108 5; 110 7; 111 24; 112 17; 114 30; 
 115 102; 116 136; 122 5; 123 22; 124 17; 
 127 71; 129 181; 132 196; 133 61; 136 13; 
 137 18; 138 6; 139 3; 140 8; 143 43; 
 150 8; 152 4; 155 34; 157 43; 158 35; 
 166 8; 169 34; 170 27; 171 73; 176 9; 
 179 9; 184 20; 188 68; 190 106; 195 10; 
 196 5; 201 38; 202 19; 205 17; 206 3; 
 210 3; 211 4; 212 15; 213 9; 214 18; 
 215 37; 216 32; 217 18; 220 2; 222 3; 
 224 8; 225 10; 227 22; 228 20; 229 12; 
 230 18; 238 9; 240 4; 241 27; 242 39; 
 243 87; 244 44; 246 13; 248 4; 249 7; 
 251 7; 252 7; 257 15; 259 607; 260 164; 
 261 90; 264 2; 266 13; 269 24; 273 12; 
 277 8; 279 8; 284 5; 285 16; 289 11; 
 290 3; 295 9; 296 6; 300 8; 301 5; 
 304 10; 305 18; 307 14; 309 8; 311 5; 
 313 9; 315 23; 316 6; 318 20; 320 2; 
 330 11; 333 2; 334 4; 336 10; 337 2; 
 341 6; 343 2; 344 3; 345 2; 348 14; 
 353 5; 357 15; 358 20; 359 92; 360 58; 
 363 10; 364 23; 365 10; 374 67; 375 43; 
 378 2; 380 7; 389 7; 397 5; 398 5; 
 402 15; 403 3; 407 7; 416 10; 420 15; 
 421 2; 427 4; 428 5; 433 4; 435 8; 
 444 2; 455 4; 458 11; 460 19; 461 5; 
 462 9; 466 5; 468 10; 470 9; 471 18; 
 473 8; 474 8; 477 13; 480 17; 483 14; 
 484 15; 486 2; 487 18; 490 5; 492 20; 
 493 6; 495 2; 498 7; 499 11; 501 2; 
 502 6; 506 33; 508 9; 511 8; 515 12; 
 518 5; 522 22; 538 13; 539 6; 543 10; 

Name: M000060_A209002-101-xxx_NA_654785,31_TRUE_MDN35_FAME_Inositol, myo- (6TMS)
Synon: MST N: Inositol, myo- (6TMS)
Synon: RI: 654785,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A209002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A209002-101-xxx_
Synon: MST SEL MASS: 305|265|318|191|507
Synon: METB: M000060_myo-_preferred
Synon: METB N: (1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol
Synon: METB N: 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE
Synon: METB N: 1,2,3,5/4,6-cyclohexanehexol
Synon: METB N: 1,2,3,5/4,6-Hexahydroxycyclohexane
Synon: METB N: 1D-myo-Inositol
Synon: METB N: 1L-myo-Inositol
Synon: METB N: Bios I
Synon: METB N: cis-1,2,3,5-trans-4,6-cyclohexanehexol
Synon: METB N: Cyclohexitol
Synon: METB N: Dambose
Synon: METB N: D-myo-Inositol
Synon: METB N: i-inositol
Synon: METB N: i-Inositol
Synon: METB N: inosite
Synon: METB N: Inositol
Synon: METB N: Inositol, myo-
Synon: METB N: Ins
Synon: METB N: L-myo-Inositol
Synon: METB N: Meat sugar
Synon: METB N: meso-Inositol
Synon: METB N: meso-Inositol|i-Inositol
Synon: METB N: myoinositol
Synon: METB N: myo-inositol
Synon: METB N: myo-Inositol
Synon: METB CAS: 87-89-8
Synon: METB KEGG: C00137
Synon: METB MAPMAN: inositol
Synon: METB InChI: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
Synon: METB InChIKey: CDAISMWEOUEBRE-GPIVLXJGSA-N
Synon: METB CLASS: Polyol (Inositol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6176bb6d-9d93-4714-b906-c7a54e0d3325.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H60O6Si6
MW: 613,243
CAS#: NA
Comment: consensus spectrum of 21 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1728
Num Peaks: 124
 72 48; 76 18; 81 38; 83 19; 85 15; 
 87 19; 88 6; 89 13; 99 18; 101 39; 
 102 15; 103 290; 104 34; 105 24; 109 11; 
 111 20; 113 19; 115 19; 116 26; 117 44; 
 119 24; 127 18; 129 366; 130 46; 131 138; 
 132 26; 133 319; 134 88; 135 35; 141 11; 
 142 9; 143 93; 144 14; 145 15; 150 15; 
 151 10; 153 7; 155 11; 156 9; 157 33; 
 158 6; 159 11; 161 28; 163 11; 169 9; 
 173 7; 175 25; 177 35; 178 6; 187 5; 
 189 58; 190 45; 191 595; 192 109; 193 52; 
 194 7; 201 8; 203 25; 204 260; 205 67; 
 206 26; 207 32; 208 25; 209 7; 215 15; 
 216 10; 217 1000; 218 204; 219 90; 220 19; 
 221 110; 222 27; 223 24; 229 5; 230 23; 
 231 15; 232 6; 235 5; 239 5; 243 24; 
 244 7; 245 8; 255 6; 265 180; 266 45; 
 267 23; 268 4; 271 6; 277 4; 291 67; 
 292 20; 293 25; 294 7; 304 23; 305 651; 
 306 193; 307 99; 308 21; 309 5; 317 19; 
 318 365; 319 157; 320 68; 321 18; 322 5; 
 331 6; 343 15; 344 7; 345 6; 367 39; 
 368 15; 369 9; 393 24; 394 11; 395 6; 
 417 5; 419 11; 432 62; 433 53; 434 26; 
 435 11; 507 21; 508 12; 509 7; 

Name: M000129_A209003-101-xxx_NA_735171_TRUE_MDN35_FAME_Prephenic acid (1MEOX) (3TMS)
Synon: MST N: Prephenic acid (1MEOX) (3TMS)
Synon: RI: 735171
Synon: RI MDN35 FAME: TRUE
Synon: MST: A209003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A209003-101-xxx_
Synon: MST SEL MASS: 179|193|267|105|283
Synon: METB: M000129_no_preferred
Synon: METB N: (1s,4s)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
Synon: METB N: 1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acid
Synon: METB N: 1-carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid
Synon: METB N: prephenic acid
Synon: METB N: Prephenic acid
Synon: METB CAS: 126-49-8
Synon: METB KEGG: C00254
Synon: METB MAPMAN: Prephenate
Synon: METB InChI: InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)
Synon: METB InChIKey: FPWMCUPFBRFMLH-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4d6bca6a-d703-49b2-b04b-9393782f5f81.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H37NO6Si3
MW: 471,768
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1729
Num Peaks: 243
 70 112; 71 348; 72 249; 76 210; 77 1000; 
 78 97; 79 54; 81 11; 82 19; 83 28; 
 84 160; 85 41; 86 31; 87 35; 88 20; 
 89 800; 90 179; 91 554; 92 73; 93 44; 
 94 8; 95 42; 96 9; 97 8; 98 64; 
 99 336; 100 74; 101 24; 102 21; 103 115; 
 104 70; 105 897; 106 76; 107 37; 108 5; 
 109 15; 110 5; 111 13; 112 3; 113 14; 
 114 30; 115 133; 116 400; 117 223; 118 46; 
 119 57; 120 18; 121 90; 122 23; 123 18; 
 124 4; 126 55; 128 9; 129 10; 130 20; 
 131 141; 132 43; 133 222; 134 61; 135 432; 
 136 62; 137 29; 138 4; 139 5; 140 3; 
 141 3; 142 9; 143 31; 144 69; 145 24; 
 146 22; 150 32; 151 370; 152 53; 153 15; 
 154 6; 155 4; 156 2; 157 5; 158 37; 
 159 13; 160 48; 161 16; 162 11; 163 67; 
 164 20; 165 73; 166 26; 167 13; 168 2; 
 170 4; 172 14; 173 13; 174 116; 175 34; 
 176 39; 177 23; 178 127; 179 985; 180 168; 
 181 57; 182 7; 184 2; 187 4; 188 12; 
 189 257; 190 202; 191 75; 192 21; 193 856; 
 194 170; 195 62; 196 11; 197 4; 198 4; 
 202 7; 203 2; 204 21; 205 21; 206 45; 
 207 52; 208 14; 209 15; 210 5; 211 3; 
 216 9; 217 44; 218 41; 219 23; 220 12; 
 221 14; 223 400; 224 92; 225 39; 227 2; 
 230 2; 232 43; 233 35; 234 40; 235 12; 
 236 7; 237 12; 238 217; 239 69; 240 16; 
 241 4; 242 1; 244 2; 245 3; 246 9; 
 247 4; 248 25; 249 7; 250 37; 251 6; 
 252 6; 253 10; 254 3; 255 3; 260 53; 
 261 16; 262 9; 264 117; 265 48; 266 16; 
 267 448; 268 116; 269 44; 270 9; 274 1; 
 276 12; 277 5; 278 18; 279 10; 280 4; 
 281 16; 282 56; 283 181; 284 46; 285 16; 
 286 5; 290 25; 291 12; 292 9; 293 4; 
 294 5; 295 3; 296 14; 297 4; 298 2; 
 300 3; 304 3; 306 33; 307 11; 308 12; 
 309 5; 310 2; 318 2; 320 2; 321 2; 
 322 23; 323 9; 324 5; 333 3; 334 5; 
 335 5; 336 2; 338 64; 339 20; 340 7; 
 341 2; 348 2; 350 39; 351 13; 352 6; 
 353 2; 354 9; 355 5; 356 2; 366 4; 
 367 2; 379 6; 380 4; 381 4; 382 3; 
 383 4; 396 8; 397 3; 398 2; 399 1; 
 423 23; 424 13; 425 4; 426 3; 440 33; 
 441 13; 442 6; 443 2; 455 7; 456 42; 
 457 18; 458 8; 459 2; 

Name: M000000_A209004-101-xxx_NA_725759,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 725759,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A209004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A209004-101-xxx_
Synon: MST SEL MASS: 204|319|189|157|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c775040c-58e0-454b-af23-b799e0df5bd5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1730
Num Peaks: 61
 70 15; 72 56; 81 16; 82 12; 83 16; 
 86 16; 88 9; 89 205; 90 19; 97 12; 
 100 129; 101 85; 102 47; 103 202; 105 32; 
 115 23; 116 39; 117 117; 118 13; 129 168; 
 130 32; 131 77; 132 37; 133 120; 134 19; 
 135 15; 142 15; 143 35; 145 19; 155 13; 
 157 88; 160 23; 161 12; 163 20; 169 25; 
 172 28; 187 9; 189 94; 190 23; 201 12; 
 203 32; 204 1000; 205 246; 206 95; 207 23; 
 216 7; 218 35; 219 18; 220 208; 221 53; 
 222 20; 229 18; 230 15; 231 22; 233 31; 
 243 26; 244 13; 247 6; 319 205; 320 72; 
 321 34; 

Name: M000226_A209005-101-xxx_NA_727749,56_PRED_MDN35_FAME_Sinapyl alcohol, trans- (2TMS)
Synon: MST N: Sinapyl alcohol, trans- (2TMS)
Synon: RI: 727749,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A209005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A209005-101-xxx_
Synon: MST SEL MASS: 354|234|323|339|293
Synon: METB: M000226_E-_preferred
Synon: METB N: 2-Propen-1-ol, 3-(4-hydroxy-3,5-dimethoxyphenyl)-
Synon: METB N: 4-Hydroxy-3,5-dimethoxycinnamyl alcohol
Synon: METB N: Sinapyl alcohol
Synon: METB N: Sinapyl alcohol, trans-
Synon: METB CAS: 537-33-7
Synon: METB KEGG: C02325
Synon: METB MAPMAN: Sinapyl alcohol
Synon: METB InChI: InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+
Synon: METB InChIKey: LZFOPEXOUVTGJS-ONEGZZNKSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bd9403e8-18c7-4c72-8ba9-06550426eb96.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C17H30O4Si2
MW: 354,589
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1731
Num Peaks: 40
 89 303; 91 167; 103 142; 105 164; 115 151; 
 133 372; 161 273; 163 102; 179 103; 191 138; 
 192 97; 203 176; 204 356; 205 127; 207 91; 
 219 164; 220 112; 221 82; 222 129; 223 60; 
 233 233; 234 618; 235 232; 249 132; 264 115; 
 265 280; 266 69; 293 225; 294 69; 309 48; 
 311 45; 323 587; 324 541; 325 192; 339 255; 
 340 75; 353 72; 354 1000; 355 282; 356 114; 

Name: M000184_A209006-101-xxx_NA_726039,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 726039,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A209006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A209006-101-xxx_
Synon: MST SEL MASS: 202|228|303|430|110
Synon: METB: M000184_no_preferred
Synon: METB N: 1H-indol-3-ylacetaldehyde
Synon: METB N: 1H-Indole-3-acetaldehyde
Synon: METB N: 2-(Indol-3-yl)acetaldehyde
Synon: METB N: indol-3-ylacetaldehyde
Synon: METB N: Indole-3-acetaldehyde
Synon: METB N: Indole-3-acetaldehyde acetal
Synon: METB N: Indole-3-acetaldehyde enol
Synon: METB N: Indole-3-acetaldehyde, 1H-
Synon: METB N: Indoleacetaldehyde
Synon: METB CAS: 2591-98-2
Synon: METB KEGG: C00637
Synon: METB MAPMAN: Indole-3-acetaldehyde
Synon: METB InChI: InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
Synon: METB InChIKey: WHOOUMGHGSPMGR-UHFFFAOYSA-N
Synon: METB CLASS: Indole
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fbbb5762-a82c-4bfd-bf59-5ffa3c1a8fb0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1732
Num Peaks: 90
 70 8; 71 8; 76 17; 77 145; 78 18; 
 79 8; 82 5; 83 5; 84 8; 89 5; 
 90 5; 91 10; 96 7; 101 7; 102 15; 
 103 17; 104 7; 105 5; 106 5; 110 182; 
 111 8; 114 7; 115 28; 116 15; 118 7; 
 119 5; 126 7; 127 8; 128 10; 129 10; 
 130 104; 131 15; 132 36; 134 66; 135 10; 
 136 59; 139 5; 141 7; 142 10; 143 15; 
 144 10; 145 31; 146 5; 156 13; 157 8; 
 158 10; 159 8; 160 5; 170 13; 172 12; 
 173 7; 174 7; 184 63; 185 13; 186 28; 
 187 10; 188 7; 189 5; 190 5; 198 10; 
 199 7; 200 43; 201 10; 202 1000; 203 175; 
 204 45; 205 5; 213 5; 215 13; 216 15; 
 228 500; 229 66; 230 25; 231 51; 232 8; 
 244 8; 288 45; 289 10; 290 5; 299 41; 
 300 10; 301 5; 302 5; 303 129; 304 43; 
 305 10; 340 5; 430 54; 431 15; 432 5; 

Name: M000547_A209007-101-xxx_NA_709442,69_TRUE_MDN35_FAME_Levodopa (4TMS)
Synon: MST N: Levodopa (4TMS)
Synon: RI: 709442,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A209007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A209007-101-xxx_
Synon: MST SEL MASS: 218|267|368|179|471
Synon: METB: M000547_DL-_correct
Synon: METB N: (-)-3-(3,4-dihydroxyphenyl)-L-alanine
Synon: METB N: (-)-dopa
Synon: METB N: (+-)-3-(3,4-dihydroxyphenyl)alanine
Synon: METB N: (+-)-dopa
Synon: METB N: (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
Synon: METB N: (R,S)-dopa
Synon: METB N: 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
Synon: METB N: 3,4-dihydroxy-L-phenylalanine
Synon: METB N: 3,4-Dihydroxy-L-phenylalanine
Synon: METB N: 3',4'-dihydroxyphenylalanine
Synon: METB N: 3,4-DIHYDROXYPHENYLALANINE
Synon: METB N: 3-hydroxy-DL-tyrosine
Synon: METB N: 3-Hydroxy-L-tyrosine
Synon: METB N: 3-hydroxytyrosine
Synon: METB N: beta-(3,4-dihydroxyphenyl)alanine
Synon: METB N: beta-(3,4-dihydroxyphenyl)-DL-alpha-alanine
Synon: METB N: beta-(3,4-dihydroxyphenyl)-L-alanine
Synon: METB N: Dihydroxy-L-phenylalanine
Synon: METB N: DL-3,4-dopa
Synon: METB N: DL-beta-(3,4-dihydroxyphenyl)alanine
Synon: METB N: dl-beta-(3,4-dihydroxyphenyl)-alpha-alanine
Synon: METB N: DL-dihydroxyphenylalanine
Synon: METB N: DL-dioxyphenylalanine
Synon: METB N: dopa
Synon: METB N: Dopar
Synon: METB N: L-beta-(3,4-Dihydroxyphenyl)alanine
Synon: METB N: L-dopa
Synon: METB N: L-DOPA
Synon: METB N: levodopa
Synon: METB N: Levodopa
Synon: METB N: levodopum
Synon: METB N: Phenylalanine, 3,4-dihydroxy-
Synon: METB CAS: 63-84-3
Synon: METB KEGG: C00355
Synon: METB InChI: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)
Synon: METB InChIKey: WTDRDQBEARUVNC-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000547_NA_preferred
Synon: METB N: (-)-3-(3,4-dihydroxyphenyl)-L-alanine
Synon: METB N: (-)-dopa
Synon: METB N: (+-)-3-(3,4-dihydroxyphenyl)alanine
Synon: METB N: (+-)-dopa
Synon: METB N: (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
Synon: METB N: (R,S)-dopa
Synon: METB N: 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
Synon: METB N: 3,4-dihydroxy-L-phenylalanine
Synon: METB N: 3,4-Dihydroxy-L-phenylalanine
Synon: METB N: 3',4'-dihydroxyphenylalanine
Synon: METB N: 3,4-DIHYDROXYPHENYLALANINE
Synon: METB N: 3-hydroxy-DL-tyrosine
Synon: METB N: 3-Hydroxy-L-tyrosine
Synon: METB N: 3-hydroxytyrosine
Synon: METB N: beta-(3,4-dihydroxyphenyl)alanine
Synon: METB N: beta-(3,4-dihydroxyphenyl)-DL-alpha-alanine
Synon: METB N: beta-(3,4-dihydroxyphenyl)-L-alanine
Synon: METB N: Dihydroxy-L-phenylalanine
Synon: METB N: DL-3,4-dopa
Synon: METB N: DL-beta-(3,4-dihydroxyphenyl)alanine
Synon: METB N: dl-beta-(3,4-dihydroxyphenyl)-alpha-alanine
Synon: METB N: DL-dihydroxyphenylalanine
Synon: METB N: DL-dioxyphenylalanine
Synon: METB N: dopa
Synon: METB N: Dopar
Synon: METB N: L-beta-(3,4-Dihydroxyphenyl)alanine
Synon: METB N: L-dopa
Synon: METB N: L-DOPA
Synon: METB N: levodopa
Synon: METB N: Levodopa
Synon: METB N: levodopum
Synon: METB N: Phenylalanine, 3,4-dihydroxy-
Synon: METB CAS: 59-92-7
Synon: METB KEGG: C00355
Synon: METB InChI: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
Synon: METB InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/99032fb0-c65b-42e2-880f-f046ca619e05.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H43NO4Si4
MW: 485,913
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1733
Num Peaks: 165
 70 7; 71 6; 72 30; 76 11; 77 21; 
 78 7; 83 4; 84 5; 85 4; 86 18; 
 87 7; 88 2; 89 5; 90 2; 91 10; 
 92 2; 93 2; 95 3; 97 2; 98 2; 
 99 4; 100 296; 101 50; 102 20; 103 23; 
 104 13; 105 18; 106 2; 107 2; 113 2; 
 114 1; 115 16; 116 6; 117 18; 118 5; 
 119 16; 120 2; 121 3; 123 1; 128 2; 
 129 6; 130 37; 131 35; 132 36; 133 45; 
 134 9; 135 7; 136 2; 137 2; 143 2; 
 144 4; 145 4; 146 8; 150 7; 151 7; 
 152 1; 153 1; 157 1; 158 4; 159 6; 
 160 7; 161 8; 162 4; 163 17; 164 4; 
 165 6; 166 6; 167 3; 172 5; 173 2; 
 174 7; 175 4; 176 2; 177 8; 178 3; 
 179 181; 180 32; 181 35; 182 5; 183 2; 
 184 1; 188 2; 189 2; 190 4; 191 15; 
 192 4; 193 7; 194 2; 195 3; 202 2; 
 203 9; 204 2; 205 2; 206 1; 207 4; 
 208 1; 209 3; 210 1; 216 1; 217 3; 
 218 1000; 219 215; 220 99; 221 14; 222 3; 
 223 3; 233 1; 235 1; 237 7; 238 2; 
 239 1; 248 2; 249 2; 250 2; 251 3; 
 252 1; 253 2; 254 1; 263 1; 264 2; 
 265 7; 266 3; 267 144; 268 46; 269 18; 
 270 3; 278 2; 279 2; 280 37; 281 16; 
 282 5; 283 1; 291 9; 292 3; 293 2; 
 294 1; 295 3; 296 1; 306 3; 307 3; 
 308 1; 352 1; 353 2; 354 2; 355 1; 
 366 2; 367 7; 368 61; 369 22; 370 10; 
 371 2; 378 2; 379 1; 380 14; 381 5; 
 382 3; 441 1; 442 10; 443 6; 444 3; 
 445 1; 470 8; 471 4; 472 2; 485 1; 

Name: M000000_A209012-101-xxx_NA_729816,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 729816,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A209012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A209012-101-xxx_
Synon: MST SEL MASS: 437|257|303|217|204
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/55fa53e9-2ae1-40e9-b0e5-cee12b846c9f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1734
Num Peaks: 25
 79 1000; 83 208; 100 273; 103 331; 117 255; 
 129 283; 131 189; 133 255; 143 122; 189 142; 
 191 228; 204 292; 205 161; 207 114; 217 581; 
 218 142; 221 114; 257 303; 258 75; 303 94; 
 319 114; 347 94; 437 490; 438 161; 439 94; 

Name: M000129_A209013-101-xxx_NA_721096,31_PRED_MDN35_FAME_Prephenic acid (1MEOX) (3TMS) (Derivate not found)
Synon: MST N: Prephenic acid (1MEOX) (3TMS) (Derivate not found)
Synon: RI: 721096,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A209013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A209013-101-xxx_
Synon: MST SEL MASS: 179|193|267|105|283
Synon: METB: M000129_no_preferred
Synon: METB N: (1s,4s)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
Synon: METB N: 1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acid
Synon: METB N: 1-carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid
Synon: METB N: prephenic acid
Synon: METB N: Prephenic acid
Synon: METB CAS: 126-49-8
Synon: METB KEGG: C00254
Synon: METB MAPMAN: Prephenate
Synon: METB InChI: InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)
Synon: METB InChIKey: FPWMCUPFBRFMLH-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hydroxy)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d159e8fd-e03a-4542-8247-2c74fcc1c71e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H37NO6Si3
MW: 471,768
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1735
Num Peaks: 68
 70 49; 71 147; 72 126; 76 140; 77 902; 
 78 14; 82 7; 83 7; 84 77; 89 678; 
 90 98; 91 1000; 92 84; 93 7; 95 7; 
 98 28; 99 154; 100 35; 103 35; 104 14; 
 105 622; 106 28; 107 14; 115 35; 116 147; 
 117 91; 118 7; 121 21; 126 7; 131 42; 
 133 168; 134 21; 135 329; 136 35; 137 7; 
 144 14; 151 147; 152 14; 163 14; 165 42; 
 174 49; 178 7; 179 601; 180 77; 181 28; 
 189 77; 190 77; 191 14; 193 294; 194 63; 
 195 21; 204 7; 206 28; 217 7; 223 119; 
 224 14; 232 7; 234 7; 238 14; 239 7; 
 253 7; 260 28; 267 133; 268 21; 283 77; 
 350 7; 440 14; 456 7; 

Name: M001006_A209014-101-xxx_NA_727033,25_TRUE_MDN35_FAME_Histidinol (4TMS)
Synon: MST N: Histidinol (4TMS)
Synon: RI: 727033,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A209014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A209014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001006_NA_correct
Synon: METB N: Histidinol
Synon: METB KEGG: C00860
Synon: METB InChI: InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)
Synon: METB InChIKey: ZQISRDCJNBUVMM-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1096a4f5-2fb1-44ed-bfdd-0db2f05acf97.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H43N3OSi4
MW: 429,896
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1736
Num Peaks: 257
 70 24; 71 14; 72 38; 76 5; 77 12; 
 78 2; 81 7; 82 4; 83 9; 84 35; 
 85 20; 86 47; 87 14; 88 9; 89 12; 
 91 1; 92 0; 95 4; 98 14; 99 7; 
 100 43; 101 10; 102 7; 103 21; 104 2; 
 105 2; 107 2; 108 1; 109 1; 110 4; 
 111 6; 112 15; 113 9; 114 1000; 115 113; 
 116 50; 117 17; 118 2; 119 6; 120 0; 
 124 1; 125 3; 126 4; 127 4; 128 4; 
 129 3; 130 48; 131 38; 132 10; 133 25; 
 134 3; 135 3; 137 4; 138 3; 139 9; 
 140 2; 141 1; 142 2; 143 2; 144 2; 
 145 1; 146 15; 150 1; 151 5; 152 1; 
 153 76; 154 92; 155 32; 156 8; 157 3; 
 158 6; 159 1; 160 1; 161 2; 162 1; 
 163 2; 165 1; 166 7; 167 8; 168 3; 
 169 2; 170 3; 171 1; 172 40; 173 6; 
 174 4; 175 0; 178 0; 179 7; 180 3; 
 181 3; 182 2; 183 1; 184 7; 185 1; 
 186 2; 187 2; 188 20; 189 5; 190 2; 
 192 0; 193 0; 194 2; 195 2; 197 2; 
 198 2; 199 1; 200 0; 202 2; 203 1; 
 204 8; 205 2; 206 0; 207 1; 208 0; 
 209 1; 210 1; 211 8; 212 2; 213 3; 
 214 1; 216 1; 217 0; 218 1; 219 1; 
 222 1; 223 1; 224 1; 225 6; 226 51; 
 227 36; 228 9; 229 1; 230 0; 231 0; 
 233 0; 236 0; 237 1; 238 12; 239 5; 
 240 1; 241 1; 242 0; 243 0; 246 1; 
 247 1; 248 4; 249 1; 250 1; 251 0; 
 252 7; 253 2; 254 8; 255 2; 256 1; 
 259 0; 260 1; 262 0; 264 0; 266 1; 
 267 1; 268 1; 269 0; 270 0; 271 0; 
 275 2; 276 121; 277 34; 278 16; 279 3; 
 280 1; 285 1; 286 0; 289 0; 293 0; 
 294 0; 295 0; 296 0; 297 0; 298 1; 
 299 0; 300 0; 303 0; 308 0; 310 4; 
 311 1; 312 1; 315 0; 319 0; 324 3; 
 325 4; 326 115; 327 41; 328 16; 329 3; 
 330 1; 332 0; 340 1; 348 0; 360 0; 
 362 0; 366 0; 367 0; 368 0; 379 0; 
 396 0; 399 1; 404 0; 410 0; 413 2; 
 414 28; 415 14; 416 6; 417 2; 418 1; 
 420 0; 423 0; 425 0; 428 1; 433 0; 
 436 0; 446 0; 453 0; 455 0; 460 0; 
 464 0; 467 0; 473 0; 478 0; 481 0; 
 485 0; 486 0; 498 0; 499 0; 508 0; 
 513 0; 518 0; 520 1; 521 0; 526 1; 
 529 0; 536 0; 538 0; 546 0; 548 0; 
 551 0; 555 0; 560 0; 568 0; 572 0; 
 575 0; 579 0; 584 0; 589 0; 590 0; 
 595 1; 596 0; 

Name: M001206_A209015-101-xxx_NA_716143,12_TRUE_MDN35_FAME_Taurine, N-tri(hydroxymethyl)methyl- (4TMS)
Synon: MST N: Taurine, N-tri(hydroxymethyl)methyl- (4TMS)
Synon: RI: 716143,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A209015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A209015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001206_no_correct
Synon: METB N: 2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULFONIC ACID
Synon: METB N: 2-(tris(hydroxymethyl)methylamino)ethane-1-sulphonic acid
Synon: METB N: 2-[(2-Hydroxy-1,1-bis(hydroxymethyl)ethyl)amino]ethanesulfonic acid
Synon: METB N: 2-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino}ethanesulfonic acid
Synon: METB N: N-tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid
Synon: METB N: N-tris[hydroxymethyl]methyl-2-aminoethanesulfonic acid
Synon: METB N: N-Tris[hydroxymethyl]methyl-2-aminoethanesulfonic acid
Synon: METB N: Taurine, N-tri(hydroxymethyl)methyl-
Synon: METB N: TES
Synon: METB N: TES buffer
Synon: METB N: TES free acid
Synon: METB N: tris(hydroxymethyl)methyl-2-aminomethane sulfonic acid
Synon: METB CAS: 7365-44-8
Synon: METB KEGG: C05353
Synon: METB InChI: InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)
Synon: METB InChIKey: JOCBASBOOFNAJA-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/39c39bd1-0259-4d2d-b13d-3bf595f9668e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H47NO6SSi4
MW: 517,977
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1737
Num Peaks: 274
 70 141; 71 20; 72 122; 76 64; 77 116; 
 78 12; 79 12; 80 144; 81 33; 82 105; 
 83 15; 84 63; 85 26; 86 34; 87 22; 
 88 66; 89 97; 90 13; 91 14; 92 5; 
 93 17; 94 34; 95 9; 96 12; 97 17; 
 98 863; 99 80; 100 72; 101 65; 102 40; 
 103 497; 104 55; 105 33; 106 4; 107 2; 
 108 17; 109 10; 110 11; 111 7; 112 22; 
 113 39; 114 56; 115 65; 116 35; 117 48; 
 118 11; 119 26; 120 205; 121 11; 122 17; 
 123 7; 124 4; 125 2; 126 11; 127 17; 
 128 145; 129 352; 130 70; 131 87; 132 15; 
 133 170; 134 28; 135 43; 136 18; 137 9; 
 138 5; 139 5; 140 12; 141 12; 142 204; 
 143 68; 144 40; 145 10; 146 4; 150 15; 
 151 6; 152 7; 153 92; 154 62; 155 25; 
 156 108; 157 25; 158 91; 159 13; 161 3; 
 162 23; 163 26; 164 2; 165 32; 166 4; 
 167 6; 168 4; 169 2; 170 46; 171 31; 
 172 24; 173 5; 175 6; 176 5; 177 4; 
 178 1; 181 18; 182 5; 183 2; 186 4; 
 187 2; 188 7; 189 36; 190 4; 191 5; 
 192 2; 194 48; 195 4; 196 3; 197 1; 
 199 1; 200 2; 201 2; 202 2; 203 60; 
 204 9; 205 7; 207 3; 209 1; 210 1000; 
 211 138; 212 92; 213 6; 214 3; 215 13; 
 216 8; 217 115; 218 41; 219 11; 220 9; 
 221 7; 226 1; 227 11; 228 2; 229 3; 
 230 12; 231 8; 232 5; 233 1; 234 3; 
 236 23; 237 3; 239 5; 240 1; 241 5; 
 242 2; 244 1; 249 0; 252 1; 253 5; 
 254 8; 260 29; 261 12; 263 1; 264 0; 
 265 0; 266 0; 267 0; 270 8; 271 2; 
 274 1; 275 0; 276 0; 279 1; 280 3; 
 282 23; 283 3; 284 3; 285 1; 286 1; 
 288 0; 289 1; 290 1; 292 1; 294 1; 
 296 5; 299 0; 301 0; 302 0; 305 1; 
 306 1; 308 29; 309 8; 310 7; 311 1; 
 315 1; 316 1; 318 1; 319 1; 322 3; 
 323 6; 324 344; 325 90; 326 63; 327 9; 
 328 3; 329 1; 330 0; 331 0; 334 1; 
 336 1; 337 0; 342 0; 347 0; 349 0; 
 352 1; 356 5; 357 2; 358 1; 360 1; 
 364 5; 365 1; 367 1; 369 1; 371 1; 
 372 1; 373 1; 376 1; 378 1; 381 2; 
 382 1; 383 1; 386 1; 390 1; 391 1; 
 392 0; 393 2; 394 0; 396 0; 397 1; 
 398 2; 399 1; 407 1; 410 0; 411 0; 
 412 3; 413 34; 414 375; 415 142; 416 81; 
 417 20; 418 4; 421 0; 423 0; 424 0; 
 426 1; 427 0; 429 0; 440 0; 445 0; 
 457 0; 458 1; 460 1; 476 0; 478 0; 
 479 1; 480 1; 481 1; 483 0; 500 2; 
 501 1; 502 2; 503 1; 504 1; 521 0; 
 544 1; 585 0; 587 0; 588 0; 

Name: M001046_A209016-101-xxx_NA_730613,75_TRUE_MDN35_FAME_Tyrosine, N-acetyl- (3TMS)
Synon: MST N: Tyrosine, N-acetyl- (3TMS)
Synon: RI: 730613,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A209016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A209016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001046_NA_correct
Synon: METB N: (S)-2-Acetylamino-3-(4-hydroxy-phenyl)-propionic acid
Synon: METB N: Tyrosine, N-acetyl-
Synon: METB InChI: InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
Synon: METB InChIKey: CAHKINHBCWCHCF-JTQLQIEISA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0255f836-9973-4dc9-b61e-476ad9f98df5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H37NO4Si3
MW: 439,769
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1738
Num Peaks: 300
 70 21; 71 13; 72 52; 76 32; 77 57; 
 78 17; 79 14; 80 2; 81 3; 82 51; 
 83 9; 84 14; 85 15; 86 14; 87 15; 
 88 6; 89 35; 90 25; 91 65; 92 7; 
 93 5; 94 1; 95 7; 96 2; 97 2; 
 98 6; 99 6; 100 200; 101 57; 102 28; 
 103 36; 104 13; 105 29; 106 4; 107 11; 
 108 1; 109 4; 110 1; 111 2; 112 3; 
 113 5; 114 21; 115 37; 116 63; 117 40; 
 118 17; 119 141; 120 14; 121 11; 122 2; 
 123 4; 124 2; 125 1; 126 1; 127 2; 
 128 6; 129 11; 130 44; 131 51; 132 23; 
 133 89; 134 16; 135 37; 136 5; 137 5; 
 138 1; 139 3; 140 2; 141 2; 142 24; 
 143 9; 144 12; 145 13; 146 9; 150 15; 
 151 22; 152 3; 153 1; 154 2; 156 5; 
 157 3; 158 4; 159 10; 160 22; 161 24; 
 162 7; 163 46; 164 16; 165 12; 166 3; 
 167 1; 168 1; 169 1; 170 4; 171 2; 
 172 4; 173 3; 174 9; 175 22; 176 12; 
 177 52; 178 11; 179 496; 180 82; 181 24; 
 182 3; 183 1; 184 1; 185 1; 186 2; 
 187 2; 188 4; 189 9; 190 14; 191 35; 
 192 36; 193 27; 194 6; 195 3; 196 1; 
 197 0; 198 0; 200 3; 201 1; 202 7; 
 203 7; 204 12; 205 7; 206 6; 207 18; 
 208 8; 209 4; 210 1; 211 0; 212 0; 
 214 2; 215 1; 216 5; 217 5; 218 1000; 
 219 224; 220 95; 221 17; 222 4; 223 5; 
 224 1; 225 2; 226 0; 230 5; 231 2; 
 232 38; 233 11; 234 10; 235 4; 236 3; 
 237 2; 238 2; 239 2; 240 1; 241 1; 
 242 1; 243 1; 244 2; 245 6; 246 3; 
 247 3; 248 3; 249 16; 250 7; 251 4; 
 252 1; 253 1; 254 0; 255 0; 258 1; 
 259 2; 260 728; 261 160; 262 70; 263 11; 
 264 3; 265 8; 266 4; 267 5; 268 1; 
 269 0; 270 0; 276 0; 277 1; 278 2; 
 279 2; 280 10; 281 27; 282 8; 283 3; 
 284 1; 285 0; 290 2; 291 1; 292 3; 
 293 51; 294 15; 295 8; 296 2; 297 1; 
 298 0; 299 0; 300 0; 301 0; 302 0; 
 303 0; 304 1; 305 1; 306 6; 307 4; 
 308 115; 309 32; 310 13; 311 3; 312 1; 
 313 0; 314 0; 315 0; 316 0; 318 2; 
 319 0; 320 0; 321 1; 322 15; 323 4; 
 324 2; 325 0; 327 0; 328 0; 329 0; 
 330 0; 331 0; 332 0; 333 4; 334 4; 
 335 1; 336 0; 339 0; 340 0; 341 0; 
 343 0; 345 0; 346 0; 347 0; 348 0; 
 349 0; 350 1; 351 0; 352 2; 353 1; 
 354 2; 355 12; 356 5; 357 3; 358 1; 
 362 0; 363 0; 364 0; 365 0; 366 0; 
 367 0; 368 0; 377 0; 378 0; 380 0; 
 381 0; 382 0; 383 0; 384 0; 385 0; 
 395 1; 396 14; 397 8; 398 4; 399 1; 
 400 0; 401 0; 402 0; 411 0; 412 0; 
 413 0; 414 0; 416 0; 417 0; 420 0; 
 423 1; 424 19; 425 8; 426 4; 427 1; 
 438 0; 439 2; 440 1; 441 0; 548 0; 

Name: M001044_A209017-101-xxx_NA_712379,88_TRUE_MDN35_FAME_Galactosamine, N-acetyl- (1MEOX) (4TMS)
Synon: MST N: Galactosamine, N-acetyl- (1MEOX) (4TMS)
Synon: RI: 712379,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A209017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A209017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001044_NA_correct
Synon: METB N: 2-acetamido-2-deoxygalactose
Synon: METB N: Galactosamine, N-acetyl-
Synon: METB N: GalNAc
Synon: METB N: N-Acetylchondrosamine
Synon: METB N: N-acetylgalactosamine
Synon: METB KEGG: C03776
Synon: METB InChI: InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
Synon: METB InChIKey: MBLBDJOUHNCFQT-OSMVPFSASA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0ace8e23-f4e6-46cf-ad5e-977a2e89c2cf.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H50N2O6Si4
MW: 538,974
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1739
Num Peaks: 290
 70 41; 71 26; 72 115; 76 47; 77 32; 
 78 6; 79 17; 80 14; 81 32; 82 59; 
 83 83; 84 43; 85 40; 86 28; 87 1000; 
 88 70; 89 240; 90 25; 91 19; 92 4; 
 93 6; 94 7; 95 13; 96 28; 97 62; 
 98 24; 99 77; 100 76; 101 98; 102 37; 
 103 517; 104 54; 105 50; 106 10; 107 9; 
 108 6; 109 17; 110 27; 111 31; 112 36; 
 113 77; 114 35; 115 54; 116 160; 117 552; 
 118 71; 119 49; 120 9; 121 7; 122 9; 
 123 15; 124 6; 125 11; 126 18; 127 39; 
 128 41; 129 808; 130 136; 131 168; 132 66; 
 133 248; 134 40; 135 36; 136 5; 137 27; 
 138 11; 139 10; 140 12; 141 48; 142 38; 
 143 113; 144 54; 145 22; 146 8; 150 17; 
 151 12; 152 9; 153 48; 154 41; 155 39; 
 156 29; 157 255; 158 116; 159 37; 160 13; 
 161 11; 162 4; 163 20; 164 5; 165 8; 
 166 5; 167 13; 168 18; 169 35; 170 47; 
 171 119; 172 37; 173 313; 174 56; 175 33; 
 176 6; 177 10; 178 3; 179 17; 180 8; 
 181 10; 182 13; 183 19; 184 10; 185 23; 
 186 39; 187 12; 188 6; 189 100; 190 29; 
 191 30; 192 7; 193 5; 194 4; 195 16; 
 196 12; 197 10; 198 8; 199 8; 200 47; 
 201 33; 202 357; 203 71; 204 90; 205 505; 
 206 106; 207 58; 208 8; 209 8; 210 11; 
 211 9; 212 22; 213 76; 214 20; 215 17; 
 216 8; 217 190; 218 43; 219 20; 220 4; 
 221 17; 222 6; 223 5; 224 7; 225 15; 
 226 5; 227 22; 228 7; 229 65; 230 22; 
 231 95; 232 21; 233 7; 234 2; 235 2; 
 236 1; 237 13; 238 23; 239 8; 240 5; 
 241 2; 242 5; 243 86; 244 26; 245 14; 
 246 17; 247 7; 248 2; 249 1; 251 1; 
 253 3; 254 3; 255 43; 256 11; 257 5; 
 258 4; 259 3; 260 9; 261 3; 262 1; 
 263 2; 264 1; 265 2; 268 4; 269 22; 
 270 9; 271 5; 272 4; 273 3; 274 64; 
 275 16; 276 8; 277 12; 278 4; 279 2; 
 280 1; 281 1; 282 1; 283 2; 284 3; 
 285 29; 286 10; 287 4; 288 2; 289 1; 
 290 1; 291 11; 292 3; 293 2; 296 1; 
 297 2; 298 1; 299 4; 300 9; 301 6; 
 302 4; 303 7; 304 4; 305 12; 306 5; 
 307 6; 308 2; 310 1; 311 2; 312 5; 
 313 3; 314 2; 315 2; 316 1; 317 2; 
 318 4; 319 243; 320 80; 321 37; 322 9; 
 323 2; 324 1; 326 1; 327 10; 328 3; 
 329 2; 333 30; 334 9; 335 3; 336 0; 
 337 0; 343 3; 344 2; 345 5; 346 2; 
 348 1; 358 1; 359 1; 360 1; 361 0; 
 362 0; 363 0; 366 0; 372 1; 374 2; 
 375 1; 377 0; 391 0; 392 0; 401 1; 
 402 0; 403 0; 404 0; 417 5; 418 2; 
 419 1; 432 0; 433 2; 434 1; 435 0; 
 436 0; 465 0; 492 1; 493 0; 522 1; 
 523 8; 524 5; 525 2; 526 1; 537 0; 

Name: M001028_A209018-101-xxx_NA_680560,75_TRUE_MDN35_FAME_Mannosamine, N-acetyl- (1MEOX) (5TMS) BP
Synon: MST N: Mannosamine, N-acetyl- (1MEOX) (5TMS) BP
Synon: RI: 680560,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A209018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A209018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001028_NA_correct
Synon: METB N: 2-Acetamido-2-deoxy-D-mannose
Synon: METB N: D-ManNAc
Synon: METB N: Mannosamine, N-acetyl-
Synon: METB N: N-acetyl-D-mannosamine
Synon: METB KEGG: C03776
Synon: METB InChI: InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1
Synon: METB InChIKey: MBLBDJOUHNCFQT-WCTZXXKLSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/af2e1ec0-e09d-421c-8311-e217fb1f8ed8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H58N2O6Si5
MW: 611,155
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1740
Num Peaks: 344
 70 58; 71 40; 72 163; 76 81; 77 77; 
 78 15; 79 33; 80 25; 81 35; 82 47; 
 83 141; 84 60; 85 52; 86 181; 87 95; 
 88 40; 89 541; 90 50; 91 31; 92 7; 
 93 10; 94 9; 95 20; 96 35; 97 15; 
 98 25; 99 53; 100 207; 101 200; 102 145; 
 103 829; 104 86; 105 136; 106 18; 107 8; 
 108 7; 109 13; 110 11; 111 26; 112 40; 
 113 79; 114 220; 115 82; 116 218; 117 809; 
 118 99; 119 74; 120 11; 121 6; 122 4; 
 123 4; 124 3; 125 9; 126 31; 127 61; 
 128 51; 129 920; 130 149; 131 216; 132 54; 
 133 380; 134 53; 135 34; 136 4; 137 5; 
 138 4; 139 7; 140 16; 141 28; 142 39; 
 143 108; 144 106; 145 35; 146 14; 150 24; 
 151 12; 152 13; 153 21; 154 27; 155 36; 
 156 67; 157 552; 158 102; 159 317; 160 52; 
 161 25; 162 15; 163 44; 164 9; 165 7; 
 166 5; 167 9; 168 26; 169 43; 170 41; 
 171 153; 172 55; 173 74; 174 23; 175 26; 
 176 8; 177 16; 178 7; 179 6; 180 8; 
 181 12; 182 11; 183 21; 184 12; 185 17; 
 186 22; 187 13; 188 18; 189 103; 190 38; 
 191 57; 192 12; 193 8; 194 4; 195 13; 
 196 7; 197 6; 198 7; 199 10; 200 9; 
 201 463; 202 308; 203 77; 204 147; 205 1000; 
 206 201; 207 105; 208 17; 209 7; 210 12; 
 211 5; 212 4; 213 23; 214 16; 215 13; 
 216 17; 217 265; 218 60; 219 29; 220 8; 
 221 31; 222 9; 223 6; 224 3; 225 2; 
 226 3; 227 8; 228 9; 229 147; 230 75; 
 231 43; 232 18; 233 8; 234 4; 235 9; 
 236 3; 237 4; 238 2; 239 2; 240 6; 
 241 6; 242 23; 243 73; 244 36; 245 32; 
 246 35; 247 14; 248 6; 249 3; 250 1; 
 251 4; 252 1; 253 1; 254 2; 255 6; 
 256 5; 257 8; 258 21; 259 14; 260 15; 
 261 5; 262 5; 263 2; 264 2; 265 2; 
 266 1; 267 1; 268 9; 269 6; 270 7; 
 271 6; 272 5; 273 5; 274 40; 275 14; 
 276 14; 277 20; 278 10; 279 5; 280 1; 
 281 1; 283 1; 284 7; 285 10; 286 5; 
 287 2; 288 2; 289 1; 290 3; 291 28; 
 292 9; 293 6; 294 2; 295 1; 299 0; 
 300 6; 301 2; 302 1; 303 16; 304 6; 
 305 20; 306 8; 307 9; 308 2; 309 5; 
 310 2; 311 1; 313 1; 314 2; 315 31; 
 316 10; 317 5; 318 10; 319 596; 320 188; 
 321 90; 322 20; 323 5; 324 1; 325 1; 
 327 1; 328 1; 329 1; 330 1; 331 1; 
 332 6; 333 3; 334 1; 340 0; 341 4; 
 342 2; 343 1; 344 1; 345 3; 346 2; 
 347 2; 348 1; 356 1; 357 1; 358 2; 
 359 2; 360 4; 361 2; 362 1; 364 0; 
 369 0; 372 2; 373 2; 374 2; 375 2; 
 376 1; 377 1; 383 0; 385 0; 388 0; 
 389 0; 390 0; 391 0; 394 0; 399 3; 
 400 1; 401 1; 402 0; 403 0; 404 0; 
 405 6; 406 2; 407 1; 415 0; 417 4; 
 418 2; 419 1; 420 0; 430 0; 431 3; 
 432 1; 433 1; 434 1; 435 0; 446 0; 
 448 1; 449 1; 450 1; 456 0; 459 0; 
 462 0; 473 1; 474 0; 477 0; 478 0; 
 479 0; 488 0; 489 4; 490 3; 491 2; 
 492 1; 505 3; 506 2; 507 5; 508 2; 
 509 1; 510 0; 519 0; 520 0; 521 0; 
 522 0; 536 0; 565 0; 579 1; 580 1; 
 581 0; 593 0; 594 5; 595 19; 596 16; 
 597 8; 598 4; 599 1; 600 0; 

Name: M000000_A209020-101-xxx_NA_733872,38_PRED_MDN35_FAME_NA209020
Synon: MST N: NA209020
Synon: RI: 733872,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A209020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A209020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bd53b1a7-2eaf-4966-bcb2-c0179ff68bd7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1741
Num Peaks: 349
 70 9; 71 0; 72 25; 76 25; 77 20; 
 78 3; 79 1; 80 0; 81 2; 83 12; 
 84 1; 85 1; 86 5; 87 4; 88 4; 
 89 73; 90 9; 91 28; 92 5; 93 7; 
 94 1; 95 4; 96 7; 97 1; 98 1; 
 99 6; 100 0; 102 6; 103 21; 104 8; 
 105 15; 106 2; 107 7; 108 5; 109 5; 
 110 1; 111 2; 113 1; 114 0; 115 29; 
 117 16; 118 4; 119 27; 120 8; 121 9; 
 122 3; 123 3; 124 1; 125 0; 126 0; 
 127 3; 128 8; 129 10; 130 4; 131 26; 
 132 12; 133 64; 134 10; 135 53; 136 11; 
 137 8; 138 2; 139 0; 141 4; 142 1; 
 143 6; 144 1; 145 8; 146 2; 150 11; 
 151 7; 152 2; 153 2; 155 1; 156 4; 
 157 3; 158 1; 159 6; 160 6; 161 14; 
 162 8; 163 18; 164 4; 165 4; 166 3; 
 167 4; 168 1; 169 0; 170 0; 171 2; 
 172 0; 173 5; 174 1; 175 16; 176 11; 
 177 24; 178 25; 179 13; 180 3; 181 4; 
 182 1; 183 1; 184 1; 185 2; 186 1; 
 187 4; 188 3; 189 12; 190 26; 191 33; 
 192 9; 193 19; 194 4; 195 6; 196 2; 
 197 0; 198 0; 200 0; 201 2; 202 1; 
 203 15; 204 7; 205 26; 206 59; 207 18; 
 208 5; 209 14; 210 3; 211 1; 212 1; 
 213 0; 214 0; 216 2; 217 1; 218 99; 
 219 48; 220 20; 221 50; 222 17; 223 8; 
 224 3; 225 1; 226 0; 228 0; 229 1; 
 230 0; 231 5; 232 4; 233 17; 234 43; 
 235 16; 236 6; 237 4; 238 3; 239 3; 
 240 1; 241 1; 242 0; 243 1; 244 0; 
 245 2; 246 1; 247 6; 248 7; 249 1000; 
 250 191; 251 62; 252 9; 253 2; 254 2; 
 255 0; 259 0; 261 4; 262 1; 263 18; 
 264 11; 265 6; 266 3; 267 3; 268 1; 
 269 0; 274 0; 275 1; 276 1; 277 6; 
 278 6; 279 39; 280 15; 281 7; 282 1; 
 283 0; 289 2; 290 1; 291 15; 292 7; 
 293 6; 294 3; 295 4; 296 1; 297 4; 
 298 0; 299 0; 304 4; 305 5; 306 3; 
 307 11; 308 3; 309 2; 310 2; 311 1; 
 312 1; 313 0; 314 0; 315 0; 316 0; 
 317 0; 318 0; 319 1; 320 2; 321 8; 
 322 5; 323 32; 324 10; 325 4; 326 1; 
 327 0; 329 0; 330 0; 333 0; 334 0; 
 335 2; 336 1; 337 15; 338 9; 339 3; 
 340 1; 341 1; 342 0; 343 0; 344 0; 
 345 0; 348 0; 349 0; 350 0; 351 1; 
 352 2; 353 5; 354 3; 355 1; 356 1; 
 357 1; 358 0; 359 0; 361 0; 362 0; 
 364 0; 365 0; 366 1; 367 3; 368 2; 
 369 1; 370 1; 371 0; 372 0; 374 0; 
 381 3; 382 1; 383 0; 384 0; 386 0; 
 387 0; 394 0; 395 1; 396 5; 397 2; 
 398 1; 401 0; 403 0; 408 0; 409 0; 
 410 3; 411 43; 412 21; 413 10; 414 3; 
 415 0; 416 0; 417 0; 418 0; 419 0; 
 420 1; 421 1; 422 0; 423 1; 424 0; 
 425 16; 426 168; 427 75; 428 34; 429 9; 
 430 2; 431 0; 433 0; 434 0; 435 0; 
 441 0; 442 0; 446 0; 447 0; 449 0; 
 450 0; 451 0; 452 0; 453 0; 456 0; 
 457 0; 462 0; 464 0; 465 0; 467 0; 
 468 0; 483 0; 487 0; 498 0; 499 0; 
 500 0; 503 0; 504 0; 506 0; 516 0; 
 517 0; 526 0; 530 0; 532 0; 536 0; 
 542 0; 550 0; 554 0; 556 0; 563 0; 
 564 0; 566 0; 570 0; 572 0; 574 0; 
 583 0; 584 0; 587 0; 595 0; 

Name: M000000_A209021-101-xxx_NA_730799,62_PRED_MDN35_FAME_Unknown#sst-cgl-094
Synon: MST N: Unknown#sst-cgl-094
Synon: RI: 730799,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A209021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A209021-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b5051285-139e-46c6-a046-08da060924dc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1742
Num Peaks: 19
 84 201; 103 357; 112 101; 117 490; 129 281; 
 130 133; 138 98; 157 253; 182 374; 191 294; 
 197 1000; 198 649; 199 125; 217 349; 218 190; 
 219 123; 226 325; 241 79; 298 408; 

Name: M000009_A210001-101-xxx_NA_755521_TRUE_MDN35_FAME_Ferulic acid, trans- (2TMS)
Synon: MST N: Ferulic acid, trans- (2TMS)
Synon: RI: 755521
Synon: RI MDN35 FAME: TRUE
Synon: MST: A210001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A210001-101-xxx_
Synon: MST SEL MASS: 338|249|323|293|308
Synon: METB: M000009_E-_preferred
Synon: METB N: (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
Synon: METB N: 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, E-
Synon: METB N: 3-methoxy-4-hydroxy-trans-cinnamic acid
Synon: METB N: 4-hydroxy-3-methoxycinnamic acid
Synon: METB N: 4-Hydroxy-3-methoxycinnamic acid
Synon: METB N: Cinnamic acid, 4-hydroxy-3-methoxy-, EZ-
Synon: METB N: Ferulate
Synon: METB N: ferulic acid
Synon: METB N: Ferulic acid
Synon: METB N: Ferulic acid, E-
Synon: METB N: Ferulic acid, EZ-
Synon: METB N: Ferulic acid, trans-
Synon: METB N: N-(2,3-Dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide
Synon: METB N: trans-4-Hydroxy-3-methoxycinnamic acid
Synon: METB CAS: 537-98-4
Synon: METB KEGG: C01494
Synon: METB MAPMAN: ferulate
Synon: METB InChI: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
Synon: METB InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: METB: M000009_EZ-_rare
Synon: METB N: (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
Synon: METB N: 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, E-
Synon: METB N: 3-methoxy-4-hydroxy-trans-cinnamic acid
Synon: METB N: 4-hydroxy-3-methoxycinnamic acid
Synon: METB N: 4-Hydroxy-3-methoxycinnamic acid
Synon: METB N: Cinnamic acid, 4-hydroxy-3-methoxy-, EZ-
Synon: METB N: Ferulate
Synon: METB N: ferulic acid
Synon: METB N: Ferulic acid
Synon: METB N: Ferulic acid, E-
Synon: METB N: Ferulic acid, EZ-
Synon: METB N: Ferulic acid, trans-
Synon: METB N: N-(2,3-Dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide
Synon: METB N: trans-4-Hydroxy-3-methoxycinnamic acid
Synon: METB CAS: 1135-24-6
Synon: METB KEGG: C01494
Synon: METB MAPMAN: Ferulate
Synon: METB InChI: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)
Synon: METB InChIKey: KSEBMYQBYZTDHS-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0ae47e69-3fa6-471b-bfdf-af84e4d3201f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H26O4Si2
MW: 338,547
CAS#: NA
Comment: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1743
Num Peaks: 228
 70 51; 71 136; 72 117; 76 201; 77 280; 
 78 57; 79 110; 80 13; 81 33; 82 19; 
 83 94; 84 26; 85 108; 86 18; 87 39; 
 88 183; 89 544; 90 95; 91 147; 92 39; 
 93 35; 94 16; 95 32; 96 13; 97 25; 
 98 16; 99 48; 100 17; 101 64; 102 165; 
 103 121; 104 50; 105 81; 106 23; 107 43; 
 108 11; 109 40; 110 16; 111 23; 113 29; 
 114 16; 115 214; 116 97; 117 301; 118 125; 
 119 120; 120 28; 121 30; 122 16; 123 11; 
 124 17; 125 43; 126 12; 127 29; 128 34; 
 129 60; 130 48; 131 90; 132 48; 133 110; 
 134 32; 135 154; 136 29; 137 70; 138 12; 
 139 200; 140 29; 141 22; 142 24; 143 47; 
 144 27; 145 295; 146 113; 150 27; 151 28; 
 152 9; 153 8; 154 157; 155 37; 156 10; 
 157 9; 158 19; 159 54; 160 251; 161 151; 
 162 43; 163 90; 164 27; 165 37; 166 36; 
 167 9; 168 14; 169 9; 171 15; 172 13; 
 173 55; 174 33; 175 342; 176 78; 177 59; 
 178 25; 179 273; 180 55; 181 24; 182 9; 
 183 13; 185 13; 186 12; 187 30; 188 36; 
 189 96; 190 219; 191 338; 192 182; 193 64; 
 194 16; 195 11; 196 16; 199 7; 201 16; 
 202 13; 203 218; 204 177; 205 107; 206 51; 
 207 48; 208 13; 209 104; 210 28; 211 8; 
 213 8; 215 5; 216 19; 217 40; 218 210; 
 219 467; 220 112; 221 89; 222 52; 223 34; 
 224 15; 225 5; 231 18; 232 30; 233 92; 
 234 36; 235 27; 236 25; 237 14; 238 9; 
 239 5; 245 18; 246 9; 247 27; 248 24; 
 249 844; 250 205; 251 70; 252 19; 253 20; 
 254 8; 261 6; 263 40; 264 61; 265 56; 
 266 27; 267 11; 270 6; 271 7; 272 13; 
 273 5; 275 6; 277 9; 278 11; 279 210; 
 280 73; 281 38; 282 11; 291 4; 292 12; 
 293 592; 294 232; 295 96; 296 24; 297 10; 
 298 7; 299 9; 300 18; 301 10; 302 9; 
 303 9; 304 9; 305 11; 306 5; 307 36; 
 308 750; 309 283; 310 104; 311 32; 312 9; 
 314 4; 315 8; 316 11; 317 7; 318 8; 
 319 5; 321 9; 322 18; 323 751; 324 264; 
 325 98; 326 24; 327 9; 329 6; 330 12; 
 331 8; 332 8; 333 8; 334 10; 335 7; 
 336 7; 337 42; 338 1000; 339 296; 340 118; 
 341 29; 342 12; 343 6; 

Name: M000000_A210003-101-xxx_NA_730519,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 730519,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A210003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A210003-101-xxx_
Synon: MST SEL MASS: 258|159|243|129|227
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bbe6c680-cfd1-475c-9af0-29084d5ff00b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1744
Num Peaks: 95
 70 57; 71 25; 72 63; 76 82; 77 120; 
 78 70; 79 70; 80 13; 81 16; 83 13; 
 84 225; 85 22; 86 16; 87 57; 88 108; 
 89 174; 90 38; 91 51; 92 13; 93 16; 
 94 13; 98 16; 99 32; 100 76; 101 89; 
 102 120; 103 82; 104 32; 105 22; 113 13; 
 114 92; 115 149; 116 89; 117 60; 118 13; 
 119 16; 126 51; 127 70; 128 108; 129 313; 
 130 152; 131 104; 132 60; 133 28; 140 19; 
 141 22; 142 146; 143 66; 144 41; 145 25; 
 146 22; 153 63; 154 25; 155 35; 156 57; 
 157 25; 158 82; 159 908; 160 142; 161 16; 
 170 139; 171 76; 172 44; 184 25; 185 92; 
 186 101; 187 22; 188 25; 191 47; 197 13; 
 200 19; 202 79; 203 16; 211 13; 213 35; 
 214 16; 216 16; 217 41; 218 25; 227 130; 
 228 28; 232 22; 241 13; 243 348; 244 79; 
 245 16; 257 28; 258 1000; 259 215; 260 54; 
 265 16; 305 57; 306 19; 318 32; 441 13; 

Name: M000000_A210004-101-xxx_NA_729818,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 729818,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A210004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A210004-101-xxx_
Synon: MST SEL MASS: 174|86|91|100|159
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7f60c4e2-d1a5-419f-8c39-17c0a99f2f8e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1745
Num Peaks: 77
 71 4; 76 8; 78 84; 79 70; 86 212; 
 91 112; 93 8; 100 68; 102 4; 122 11; 
 130 10; 146 25; 158 15; 159 83; 160 9; 
 173 28; 174 1000; 175 161; 176 75; 198 4; 
 257 9; 274 5; 282 8; 283 16; 284 25; 
 285 25; 286 30; 287 13; 288 18; 299 4; 
 314 4; 327 18; 362 17; 363 5; 373 8; 
 374 10; 375 10; 376 11; 383 7; 384 13; 
 385 17; 386 23; 387 24; 388 17; 389 12; 
 390 9; 398 11; 399 14; 400 14; 401 6; 
 402 7; 469 4; 476 5; 477 4; 483 7; 
 484 7; 485 8; 486 9; 487 8; 488 9; 
 489 9; 490 12; 491 8; 492 6; 493 6; 
 494 4; 495 7; 496 5; 497 8; 498 8; 
 499 12; 500 11; 501 10; 502 8; 503 10; 
 504 6; 514 4; 

Name: M000000_A210005-101-xxx_NA_732462,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 732462,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A210005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A210005-101-xxx_
Synon: MST SEL MASS: 357|103|341|253|126
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3001082c-b1a9-4a42-8e7e-41036d0ee0ad.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1746
Num Peaks: 91
 84 76; 88 15; 89 84; 90 12; 100 15; 
 103 325; 104 27; 117 47; 118 13; 125 12; 
 126 74; 141 10; 154 15; 172 28; 173 25; 
 179 21; 182 16; 185 10; 186 12; 187 11; 
 195 26; 201 17; 228 13; 233 15; 237 10; 
 238 15; 240 9; 249 14; 253 33; 254 15; 
 258 13; 260 12; 268 9; 269 26; 271 11; 
 282 14; 285 15; 295 10; 297 12; 307 11; 
 323 21; 324 14; 326 17; 337 15; 338 23; 
 340 16; 341 70; 350 10; 355 17; 356 173; 
 357 1000; 358 315; 359 151; 360 31; 364 11; 
 366 10; 378 15; 379 12; 384 10; 386 14; 
 396 18; 397 8; 398 13; 408 12; 409 22; 
 422 13; 428 9; 433 13; 444 8; 447 9; 
 452 18; 456 11; 477 9; 492 13; 500 13; 
 505 8; 506 13; 513 9; 514 11; 522 24; 
 523 9; 526 8; 532 10; 533 13; 536 11; 
 542 11; 546 15; 551 10; 556 9; 575 9; 
 579 9; 

Name: M000000_A210006-101-xxx_NA_731695,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 731695,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A210006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A210006-101-xxx_
Synon: MST SEL MASS: 204|217|305|231|186
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/55e18013-c5d9-486a-8971-617515bb1e1d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1747
Num Peaks: 112
 70 3; 76 5; 77 3; 81 7; 83 3; 
 84 9; 85 6; 87 4; 89 16; 99 5; 
 100 5; 101 24; 103 115; 104 10; 105 6; 
 111 4; 113 8; 114 5; 115 15; 116 13; 
 117 59; 118 6; 119 15; 127 4; 129 124; 
 130 14; 131 51; 132 5; 133 57; 134 8; 
 135 6; 140 11; 141 75; 142 12; 143 31; 
 144 5; 145 12; 150 4; 155 9; 157 17; 
 158 6; 159 7; 161 5; 163 6; 169 16; 
 170 4; 171 5; 172 13; 173 67; 174 11; 
 175 8; 177 8; 183 5; 186 90; 187 14; 
 189 64; 190 12; 191 85; 192 14; 193 7; 
 199 17; 200 5; 201 3; 204 1000; 205 211; 
 206 90; 207 15; 208 5; 214 5; 215 9; 
 217 445; 218 120; 219 48; 220 9; 221 9; 
 228 7; 229 7; 230 4; 231 25; 232 5; 
 233 21; 234 5; 242 6; 243 19; 244 5; 
 245 6; 246 5; 247 4; 257 4; 259 6; 
 263 4; 271 4; 272 4; 273 5; 274 3; 
 287 3; 291 12; 292 3; 300 8; 305 22; 
 306 8; 307 4; 317 6; 319 8; 331 13; 
 332 11; 333 6; 342 4; 345 5; 361 8; 
 372 5; 430 7; 

Name: M000000_A210007-101-xxx_NA_731292,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 731292,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A210007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A210007-101-xxx_
Synon: MST SEL MASS: 173|159|259|420|232
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c3840b46-db09-43c7-bba6-33c62dea3a88.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1748
Num Peaks: 39
 79 130; 100 111; 101 56; 103 130; 116 130; 
 117 93; 129 111; 131 314; 132 56; 133 111; 
 142 56; 144 56; 156 37; 159 443; 160 93; 
 170 37; 173 1000; 174 148; 175 56; 186 56; 
 191 74; 201 37; 204 186; 205 37; 217 167; 
 218 56; 226 37; 229 37; 232 167; 233 74; 
 245 37; 259 111; 260 37; 314 37; 318 19; 
 319 56; 360 37; 420 74; 421 19; 

Name: M000000_A210008-101-xxx_NA_733344,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 733344,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A210008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A210008-101-xxx_
Synon: MST SEL MASS: 173|158|259|116|233
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/51f807d5-de0d-4b0c-82fc-02823ee0a27b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1749
Num Peaks: 36
 79 185; 83 68; 99 51; 100 68; 101 51; 
 103 119; 116 136; 117 85; 129 102; 131 321; 
 132 51; 133 102; 143 34; 144 34; 155 34; 
 156 34; 158 85; 159 34; 170 34; 173 1000; 
 174 136; 175 51; 186 51; 191 85; 204 185; 
 205 51; 207 34; 217 219; 218 85; 219 34; 
 221 51; 233 68; 259 85; 260 34; 305 34; 
 314 17; 

Name: M000758_A210010-101-xxx_NA_729866,38_PRED_MDN35_FAME_Octadecadienoic acid methyl ester, 9,12-(Z,Z)-, n-
Synon: MST N: Octadecadienoic acid methyl ester, 9,12-(Z,Z)-, n-
Synon: RI: 729866,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A210010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A210010-101-xxx_
Synon: MST SEL MASS: 294|262|67|81|95
Synon: METB: M000758_n-_preferred
Synon: METB N: Linoleic acid methylsilyl ester
Synon: METB N: Octadecadienoic acid methyl ester, 9,12-(Z,Z)-
Synon: METB N: Octadecadienoic acid methyl ester, 9,12-(Z,Z)-, n-
Synon: METB InChI: InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-
Synon: METB InChIKey: WTTJVINHCBCLGX-NQLNTKRDSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0da0826b-2340-4e96-9022-c45a10b7a580.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H34O2
MW: 294,473
CAS#: 112-63-0
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1750
Num Peaks: 89
 70 33; 71 37; 77 126; 78 41; 79 426; 
 80 227; 81 1000; 82 565; 83 209; 84 44; 
 85 49; 87 84; 88 9; 91 122; 92 24; 
 93 182; 94 188; 95 751; 96 481; 97 167; 
 98 37; 99 26; 100 4; 101 26; 105 39; 
 106 23; 107 137; 108 131; 109 362; 110 264; 
 111 78; 115 40; 117 14; 118 7; 119 37; 
 120 31; 121 164; 122 135; 123 210; 124 152; 
 125 51; 126 8; 127 13; 129 34; 131 45; 
 132 15; 133 50; 134 20; 135 183; 136 175; 
 137 115; 138 83; 139 29; 140 20; 141 22; 
 143 19; 145 25; 146 14; 150 174; 151 68; 
 152 39; 153 21; 154 16; 159 21; 163 69; 
 164 108; 165 37; 166 25; 167 15; 168 17; 
 173 29; 174 7; 177 39; 178 75; 179 21; 
 181 12; 182 9; 187 18; 191 22; 192 19; 
 205 12; 209 6; 210 9; 220 38; 224 7; 
 234 9; 262 92; 263 93; 294 89; 

Name: M000548_A210012-101-xxx_NA_735116,5_PRED_MDN35_FAME_Heneicosane, n-
Synon: MST N: Heneicosane, n-
Synon: RI: 735116,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A210012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A210012-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|296
Synon: METB: M000548_n-_preferred
Synon: METB N: CH3-[CH2]19-CH3
Synon: METB N: heneicosane
Synon: METB N: Heneicosane
Synon: METB N: Heneicosane, n-
Synon: METB N: henicosane
Synon: METB N: n-heneicosane
Synon: METB CAS: 629-94-7
Synon: METB InChI: InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3
Synon: METB InChIKey: FNAZRRHPUDJQCJ-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b7a5af88-f060-4fe0-a7d6-bf2a0d9cc72e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H44
MW: 296,575
CAS#: 629-94-7
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1751
Num Peaks: 51
 70 154; 71 1000; 72 52; 79 4; 81 12; 
 82 45; 83 127; 84 77; 85 635; 86 34; 
 87 1; 95 3; 96 24; 97 97; 98 54; 
 99 237; 100 15; 110 13; 111 48; 112 42; 
 113 146; 114 10; 124 4; 125 21; 126 30; 
 127 94; 128 6; 138 3; 139 7; 140 24; 
 141 61; 142 3; 153 1; 154 18; 155 39; 
 156 1; 168 12; 169 27; 170 1; 182 7; 
 183 15; 196 6; 197 12; 210 4; 211 9; 
 224 3; 225 4; 239 4; 253 1; 296 12; 
 297 6; 

Name: M000350_A210013-101-xxx_NA_757154,81_TRUE_MDN35_FAME_Citrulline (3TMS)
Synon: MST N: Citrulline (3TMS)
Synon: RI: 757154,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A210013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A210013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000350_L-_correct
Synon: METB N: (2S)-2-amino-5-(carbamoylamino)pentanoic acid
Synon: METB N: (S)-2-Amino-5-ureidopentanoic acid
Synon: METB N: 2-Amino-5-ureidovaleric acid
Synon: METB N: alpha-amino-delta-ureidovaleric acid
Synon: METB N: Cit
Synon: METB N: Citrulline
Synon: METB N: CITRULLINE
Synon: METB N: delta-ureidonorvaline
Synon: METB N: L-2-Amino-5-ureidovaleric acid
Synon: METB N: L-citrulline
Synon: METB N: L-Citrulline
Synon: METB N: N(5)-(aminocarbonyl)-L-ornithine
Synon: METB N: N(5)-carbamoyl-L-ornithine
Synon: METB N: N(delta)-carbamylornithine
Synon: METB CAS: 372-75-8
Synon: METB KEGG: C00327
Synon: METB MAPMAN: Citrulline
Synon: METB InChI: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
Synon: METB InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cc0856b3-83d2-47dd-8694-5fc9439534c1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C15H37N3O3Si3
MW: 391,730
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1752
Num Peaks: 183
 70 1000; 71 83; 72 39; 76 12; 77 7; 
 78 1; 79 2; 80 3; 81 2; 82 3; 
 83 3; 84 9; 85 20; 86 16; 87 9; 
 88 10; 89 4; 90 14; 91 1; 92 2; 
 93 1; 94 0; 95 3; 96 3; 97 13; 
 98 8; 99 9; 100 129; 101 24; 102 18; 
 103 8; 104 3; 105 1; 106 1; 109 1; 
 110 2; 111 1; 112 4; 113 6; 114 14; 
 115 40; 116 25; 117 22; 118 4; 119 3; 
 120 1; 121 1; 124 1; 125 1; 126 6; 
 127 4; 128 20; 129 10; 130 28; 131 17; 
 132 14; 133 18; 134 3; 135 1; 137 1; 
 138 1; 139 1; 140 4; 141 20; 142 59; 
 143 18; 144 9; 145 4; 146 8; 150 1; 
 151 1; 152 1; 153 4; 154 9; 155 3; 
 156 4; 157 16; 158 8; 159 14; 160 16; 
 161 3; 162 1; 163 1; 164 1; 166 1; 
 167 1; 168 3; 169 33; 170 14; 171 42; 
 172 9; 173 5; 174 8; 175 2; 176 1; 
 177 1; 182 0; 183 1; 184 2; 185 58; 
 186 37; 187 9; 188 21; 189 6; 190 10; 
 191 3; 192 1; 196 1; 198 0; 199 0; 
 200 1; 201 0; 202 2; 203 2; 204 2; 
 205 1; 206 0; 207 1; 214 1; 215 1; 
 216 7; 217 3; 218 19; 219 5; 220 2; 
 221 1; 222 0; 224 0; 230 1; 231 2; 
 232 3; 238 0; 241 1; 242 1; 243 3; 
 244 5; 245 2; 246 1; 247 0; 252 0; 
 256 4; 257 2; 258 2; 259 5; 260 1; 
 261 3; 262 0; 263 1; 264 0; 269 1; 
 274 37; 275 9; 276 14; 277 3; 283 0; 
 286 3; 287 2; 288 1; 289 1; 301 0; 
 302 2; 303 0; 304 0; 327 0; 331 0; 
 344 0; 376 3; 378 1; 391 8; 392 3; 
 393 1; 394 0; 399 0; 406 0; 412 0; 
 426 0; 431 0; 474 0; 490 0; 531 0; 
 556 0; 574 0; 576 0; 

Name: M000260_A210014-101-xxx_NA_737091,19_PRED_MDN35_FAME_Homoserine lactone, N-decanoyl- (1TMS)
Synon: MST N: Homoserine lactone, N-decanoyl- (1TMS)
Synon: RI: 737091,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A210014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A210014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000260_NA_correct
Synon: METB N: B000544
Synon: METB N: Homoserine lactone, N-decanoyl-
Synon: METB N: N-Decanoyl-DL-homoserine lactone
Synon: METB CAS: 106983-36-2
Synon: METB MAPMAN: N-Decanoyl-homoserine lactone
Synon: METB InChI: InChI=1S/C14H25NO3/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)
Synon: METB InChIKey: TZWZKDULKILUPV-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f24c4cac-f105-409d-88b3-fd184ae2408b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C17H33NO3Si
MW: 327,535
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1753
Num Peaks: 345
 70 53; 71 64; 72 93; 76 38; 77 46; 
 78 7; 79 37; 80 62; 81 104; 82 58; 
 83 214; 84 60; 85 207; 86 65; 87 20; 
 88 8; 89 11; 90 3; 91 15; 92 4; 
 93 21; 94 63; 95 66; 96 32; 97 123; 
 98 62; 99 34; 100 104; 101 50; 102 36; 
 103 134; 104 15; 105 12; 106 5; 107 9; 
 108 19; 109 14; 110 19; 111 18; 112 78; 
 113 25; 114 36; 115 42; 116 252; 117 35; 
 118 15; 119 3; 120 4; 121 3; 122 13; 
 123 6; 124 11; 125 1000; 126 91; 127 18; 
 128 63; 129 97; 130 293; 131 61; 132 17; 
 133 3; 134 3; 135 3; 136 6; 137 9; 
 138 197; 139 54; 140 27; 141 24; 142 49; 
 143 44; 144 88; 145 15; 146 47; 150 5; 
 151 7; 152 96; 153 16; 154 42; 155 25; 
 156 234; 157 117; 158 66; 159 15; 160 6; 
 161 1; 162 2; 163 2; 164 6; 165 3; 
 166 20; 167 16; 168 28; 169 12; 170 132; 
 171 76; 172 209; 173 199; 174 34; 175 9; 
 176 2; 177 1; 178 3; 179 1; 180 29; 
 181 11; 182 11; 183 4; 184 115; 185 26; 
 186 9; 187 5; 188 2; 189 1; 190 1; 
 191 1; 192 2; 193 1; 194 21; 195 5; 
 196 5; 197 4; 198 23; 199 11; 200 27; 
 201 6; 202 2; 203 1; 204 1; 205 0; 
 206 0; 207 0; 208 12; 209 4; 210 4; 
 211 1; 212 19; 213 6; 214 8; 215 544; 
 216 87; 217 28; 218 3; 219 1; 220 0; 
 221 0; 222 4; 223 1; 224 6; 225 1; 
 226 12; 227 19; 228 148; 229 31; 230 9; 
 231 1; 232 0; 233 0; 234 0; 235 0; 
 236 4; 237 4; 238 3; 239 1; 240 8; 
 241 2; 242 24; 243 6; 244 2; 245 0; 
 246 0; 247 0; 248 0; 249 0; 250 0; 
 252 0; 253 0; 254 9; 255 3; 256 5; 
 257 3; 258 1; 259 0; 260 0; 261 0; 
 262 0; 263 0; 266 0; 268 6; 269 2; 
 270 9; 271 3; 272 1; 273 0; 274 0; 
 275 0; 276 0; 278 0; 282 1; 283 0; 
 284 15; 285 6; 286 2; 287 1; 288 0; 
 289 0; 290 0; 291 0; 296 2; 297 1; 
 298 4; 299 1; 300 0; 301 0; 302 0; 
 303 0; 304 0; 305 0; 306 0; 310 0; 
 311 1; 312 31; 313 8; 314 2; 315 0; 
 316 0; 317 0; 318 0; 319 0; 320 0; 
 326 1; 327 10; 328 3; 329 1; 330 0; 
 331 0; 332 0; 333 0; 334 0; 335 0; 
 336 0; 346 0; 347 0; 348 0; 349 0; 
 350 0; 351 0; 362 0; 363 0; 364 0; 
 365 0; 366 0; 368 0; 377 0; 378 0; 
 379 0; 380 0; 381 0; 382 0; 383 0; 
 384 0; 385 0; 397 0; 398 0; 399 0; 
 400 0; 410 0; 413 0; 414 0; 415 0; 
 416 0; 417 0; 421 0; 422 0; 426 0; 
 432 0; 433 0; 439 0; 444 0; 446 0; 
 447 0; 449 0; 450 0; 451 0; 452 0; 
 453 0; 454 0; 456 0; 459 0; 465 0; 
 467 0; 474 0; 480 0; 483 0; 484 0; 
 485 0; 490 0; 494 0; 500 0; 501 0; 
 502 0; 512 0; 516 0; 518 0; 520 0; 
 521 0; 522 0; 523 0; 524 0; 525 0; 
 529 0; 532 0; 533 0; 534 0; 542 0; 
 544 0; 545 0; 549 0; 551 0; 552 0; 
 554 0; 556 0; 562 0; 565 0; 566 0; 
 568 0; 573 0; 574 0; 577 0; 579 0; 
 580 0; 582 0; 583 0; 584 0; 588 0; 
 589 0; 591 0; 593 0; 594 0; 595 0; 
 596 0; 597 0; 598 0; 599 0; 600 0; 

Name: M000000_A210017-101-xxx_NA_733920,81_PRED_MDN35_FAME_Dihydroxyphenylalanine_4TMS
Synon: MST N: Dihydroxyphenylalanine_4TMS
Synon: RI: 733920,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A210017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A210017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/44a6f6f9-894b-4baa-a7d3-72f46359e651.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1754
Num Peaks: 163
 70 3; 71 2; 72 4; 76 4; 77 4; 
 78 2; 79 1; 80 1; 81 1; 83 1; 
 84 1; 85 1; 86 6; 87 3; 88 1; 
 89 2; 90 1; 91 3; 92 1; 94 1; 
 95 1; 97 1; 98 1; 99 1; 100 79; 
 101 15; 102 6; 103 6; 104 5; 105 6; 
 106 1; 107 1; 113 1; 115 6; 116 2; 
 117 6; 118 2; 119 5; 120 1; 121 1; 
 128 1; 129 2; 130 9; 131 13; 132 14; 
 133 18; 134 4; 135 4; 136 1; 144 2; 
 145 2; 146 4; 150 2; 151 2; 153 1; 
 158 2; 159 4; 160 3; 161 3; 162 1; 
 163 6; 164 2; 165 2; 166 2; 167 1; 
 172 3; 173 1; 174 4; 175 1; 176 1; 
 177 5; 179 100; 180 16; 181 17; 182 2; 
 188 1; 189 1; 190 3; 191 10; 192 3; 
 193 5; 194 1; 195 2; 202 2; 203 10; 
 204 2; 205 2; 206 1; 207 4; 208 2; 
 209 3; 216 1; 218 1000; 219 215; 220 104; 
 221 15; 222 3; 223 4; 224 1; 233 2; 
 237 5; 238 1; 239 1; 248 1; 249 1; 
 250 1; 251 3; 252 1; 253 2; 254 1; 
 255 1; 262 1; 263 1; 264 1; 265 5; 
 266 2; 267 156; 268 51; 269 21; 270 6; 
 271 1; 278 1; 279 2; 280 39; 281 16; 
 282 7; 283 1; 291 9; 292 3; 293 1; 
 294 1; 295 4; 296 2; 297 1; 306 2; 
 307 3; 308 1; 311 1; 353 3; 354 3; 
 355 1; 366 2; 367 5; 368 78; 369 31; 
 370 12; 371 4; 372 1; 378 2; 379 1; 
 380 16; 381 7; 382 3; 383 1; 442 17; 
 443 8; 444 4; 445 1; 470 12; 471 5; 
 472 3; 485 2; 486 1; 

Name: M000000_A210018-101-xxx_NA_732387,12_PRED_MDN35_FAME_Unknown#sst-cgl-095
Synon: MST N: Unknown#sst-cgl-095
Synon: RI: 732387,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A210018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A210018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/62ef23d4-4c7a-4c7d-b7b8-7aa6695875b4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1755
Num Peaks: 95
 97 11; 101 27; 125 12; 127 12; 129 110; 
 133 96; 134 16; 135 25; 140 78; 141 27; 
 142 27; 143 76; 145 65; 153 8; 162 8; 
 169 378; 170 34; 171 23; 177 47; 181 10; 
 184 22; 189 15; 191 29; 192 16; 193 12; 
 195 11; 196 5; 201 18; 204 36; 207 36; 
 211 147; 212 18; 213 11; 215 545; 216 95; 
 217 199; 225 43; 227 54; 229 56; 230 485; 
 231 93; 232 30; 243 110; 244 18; 245 16; 
 257 11; 258 41; 259 43; 260 11; 269 14; 
 283 12; 285 26; 286 5; 299 684; 300 150; 
 301 96; 302 16; 305 14; 306 7; 313 10; 
 315 1000; 316 245; 317 136; 318 25; 319 11; 
 328 121; 329 21; 330 12; 341 22; 342 10; 
 343 34; 344 8; 345 4; 356 11; 357 301; 
 358 73; 359 45; 360 7; 369 16; 370 8; 
 371 34; 373 21; 382 7; 383 5; 384 3; 
 387 18; 389 30; 390 12; 391 5; 395 8; 
 396 3; 441 3; 575 21; 576 8; 577 4; 

Name: M000000_A211001-101-xxx_NA_733387,06_PRED_MDN35_FAME_NA211001
Synon: MST N: NA211001
Synon: RI: 733387,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A211001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A211001-101-xxx_
Synon: MST SEL MASS: 319|205|157|262|229
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/12d39077-7a6c-4ba8-9ebb-cfff87cd9770.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1764
Num Peaks: 72
 70 76; 82 31; 83 103; 84 188; 87 33; 
 88 29; 89 361; 90 25; 95 7; 101 72; 
 103 1000; 104 88; 105 83; 112 33; 113 21; 
 114 114; 115 32; 117 504; 118 50; 119 53; 
 128 12; 129 487; 130 60; 131 93; 133 345; 
 134 40; 135 21; 142 28; 157 444; 158 55; 
 163 41; 172 46; 173 77; 175 20; 177 14; 
 186 5; 189 90; 190 28; 191 91; 192 12; 
 200 8; 201 29; 202 23; 205 773; 206 155; 
 214 9; 215 9; 216 19; 217 402; 218 78; 
 219 33; 229 116; 230 35; 231 25; 232 8; 
 242 5; 244 8; 262 109; 263 37; 264 11; 
 277 14; 278 8; 291 40; 305 27; 307 21; 
 318 31; 319 833; 320 284; 321 125; 322 25; 
 333 8; 376 16; 

Name: M000804_A211002-101-xxx_NA_709345,94_TRUE_MDN35_FAME_Normetadrenaline (4TMS)
Synon: MST N: Normetadrenaline (4TMS)
Synon: RI: 709345,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A211002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A211002-101-xxx_
Synon: MST SEL MASS: 174|297|456|86|100
Synon: METB: M000804_DL-_correct
Synon: METB N: 4-(2-Amino-1-hydroxy-ethyl)-2-methoxy-phenol
Synon: METB N: Normetadrenaline
Synon: METB N: Normetanephrine
Synon: METB N: Phenol, 4-(2-amino-1-hydroxyethyl)-2-methoxy-
Synon: METB CAS: 709-52-4
Synon: METB KEGG: C05589
Synon: METB InChI: InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3
Synon: METB InChIKey: YNYAYWLBAHXHLL-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b32c9293-4f92-4372-b66a-a023dc484f51.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H45NO3Si4
MW: 471,929
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1765
Num Peaks: 390
 70 5; 71 6; 72 19; 76 6; 77 6; 
 78 3; 79 1; 80 1; 81 1; 82 1; 
 83 5; 84 6; 85 6; 86 367; 87 32; 
 88 13; 89 32; 90 5; 91 14; 92 2; 
 93 3; 94 1; 95 2; 96 1; 97 1; 
 98 1; 99 4; 100 184; 101 31; 102 16; 
 103 17; 104 8; 105 11; 106 2; 107 2; 
 108 1; 109 2; 110 1; 111 1; 112 1; 
 113 5; 114 5; 115 13; 116 11; 117 36; 
 118 9; 119 13; 120 3; 121 7; 122 1; 
 123 2; 124 1; 125 1; 126 2; 127 1; 
 128 2; 129 5; 130 45; 131 45; 132 14; 
 133 65; 134 12; 135 15; 136 3; 137 4; 
 138 1; 139 1; 140 1; 141 1; 142 1; 
 143 2; 144 9; 145 8; 146 7; 150 5; 
 151 3; 152 1; 153 1; 154 0; 155 0; 
 156 1; 157 1; 158 10; 159 5; 160 3; 
 161 5; 162 5; 163 11; 164 3; 165 4; 
 166 2; 167 1; 168 0; 169 0; 170 0; 
 171 1; 172 4; 173 3; 174 1000; 175 229; 
 176 111; 177 21; 178 5; 179 13; 180 16; 
 181 3; 182 2; 183 1; 184 1; 185 1; 
 186 1; 187 2; 188 4; 189 3; 190 5; 
 191 6; 192 28; 193 34; 194 25; 195 8; 
 196 2; 197 1; 198 1; 199 0; 200 0; 
 201 0; 202 2; 203 1; 204 6; 205 10; 
 206 5; 207 16; 208 4; 209 64; 210 12; 
 211 4; 212 1; 213 1; 214 4; 215 0; 
 216 1; 217 1; 218 10; 219 5; 220 5; 
 221 7; 222 7; 223 27; 224 6; 225 2; 
 226 1; 227 0; 228 0; 229 0; 230 0; 
 231 0; 232 2; 233 2; 234 2; 235 4; 
 236 3; 237 10; 238 5; 239 3; 240 1; 
 241 0; 242 0; 243 0; 244 0; 245 0; 
 246 1; 247 1; 248 3; 249 3; 250 2; 
 251 10; 252 6; 253 6; 254 6; 255 2; 
 256 1; 257 0; 258 0; 259 0; 260 0; 
 261 0; 262 1; 263 3; 264 3; 265 8; 
 266 4; 267 19; 268 6; 269 3; 270 1; 
 271 0; 272 0; 273 0; 274 0; 275 0; 
 276 1; 277 2; 278 5; 279 8; 280 3; 
 281 13; 282 4; 283 3; 284 1; 285 0; 
 286 0; 287 0; 288 0; 289 0; 290 0; 
 291 0; 292 1; 293 1; 294 13; 295 8; 
 296 4; 297 147; 298 39; 299 16; 300 4; 
 301 1; 302 0; 303 0; 304 0; 305 0; 
 306 1; 307 1; 308 2; 309 3; 310 2; 
 311 1; 312 0; 313 0; 314 0; 315 0; 
 316 0; 317 0; 318 0; 319 0; 320 1; 
 321 0; 322 1; 323 0; 324 0; 325 0; 
 326 0; 327 0; 328 0; 329 0; 330 0; 
 331 0; 332 0; 333 0; 334 0; 335 0; 
 336 1; 337 1; 338 1; 339 1; 340 0; 
 341 0; 342 0; 343 0; 344 0; 345 0; 
 346 0; 347 0; 348 0; 349 0; 350 1; 
 351 2; 352 2; 353 4; 354 2; 355 1; 
 356 1; 357 2; 358 0; 359 0; 360 0; 
 361 0; 362 0; 363 0; 364 0; 365 0; 
 366 1; 367 1; 368 4; 369 2; 370 1; 
 371 0; 372 0; 373 0; 374 0; 375 0; 
 376 0; 377 0; 378 0; 379 0; 380 1; 
 381 2; 382 5; 383 3; 384 1; 385 0; 
 386 0; 387 0; 388 0; 389 0; 390 0; 
 391 0; 392 0; 393 0; 394 0; 395 0; 
 396 0; 397 0; 398 0; 400 0; 404 0; 
 405 0; 406 0; 407 0; 408 0; 409 0; 
 410 0; 411 0; 412 0; 413 0; 415 0; 
 423 0; 424 0; 425 0; 426 0; 427 0; 
 428 0; 429 0; 437 0; 438 0; 439 0; 
 440 1; 441 5; 442 4; 443 2; 444 1; 
 445 0; 446 0; 447 0; 448 0; 449 0; 
 450 0; 451 0; 452 0; 453 0; 454 0; 
 455 4; 456 35; 457 16; 458 8; 459 4; 
 460 1; 461 0; 462 0; 463 0; 464 0; 
 466 0; 468 0; 469 0; 470 1; 471 1; 
 472 0; 478 1; 479 0; 480 0; 481 0; 
 482 0; 483 0; 484 0; 500 0; 502 0; 
 503 0; 521 0; 544 0; 560 0; 587 0; 

Name: M000467_A211003-101-xxx_NA_707635,88_TRUE_MDN35_FAME_Ribose-5-phosphate (1 MEOX) (5TMS) BP
Synon: MST N: Ribose-5-phosphate (1 MEOX) (5TMS) BP
Synon: RI: 707635,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A211003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A211003-101-xxx_
Synon: MST SEL MASS: 217|160|129|315|459
Synon: METB: M000467_D-_preferred
Synon: METB N: 5-O-phosphono-D-ribose
Synon: METB N: D-ribose 5-(dihydrogen phosphate)
Synon: METB N: D-ribose 5-phosphate
Synon: METB N: Ribose 5-phosphate
Synon: METB N: Ribose-5-phosphate
Synon: METB CAS: 4300-28-1
Synon: METB KEGG: C00117
Synon: METB InChI: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1
Synon: METB InChIKey: PPQRONHOSHZGFQ-LMVFSUKVSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000467_L-_rare
Synon: METB N: 5-O-phosphono-D-ribose
Synon: METB N: D-ribose 5-(dihydrogen phosphate)
Synon: METB N: D-ribose 5-phosphate
Synon: METB N: Ribose 5-phosphate
Synon: METB N: Ribose-5-phosphate
Synon: METB KEGG: C01112
Synon: METB InChI: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4?,5-/m0/s1
Synon: METB InChIKey: PPQRONHOSHZGFQ-DSDZBIDZSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3fc40632-0252-4416-85cc-0be750dccd49.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H54NO8PSi5
MW: 620,057
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1766
Num Peaks: 193
 76 36; 85 38; 87 30; 88 14; 89 340; 
 90 30; 91 29; 93 10; 94 36; 99 82; 
 100 42; 101 279; 102 54; 103 169; 104 20; 
 105 54; 106 10; 107 14; 111 17; 112 13; 
 113 43; 114 20; 115 71; 116 99; 117 102; 
 118 20; 119 43; 120 7; 121 17; 123 9; 
 126 30; 127 36; 128 17; 129 549; 130 139; 
 131 129; 132 28; 133 354; 134 46; 135 78; 
 136 9; 137 28; 140 10; 141 12; 142 23; 
 143 40; 144 11; 145 23; 150 19; 151 34; 
 152 11; 153 7; 154 15; 156 16; 157 49; 
 158 163; 159 48; 160 82; 161 38; 162 11; 
 163 44; 164 9; 165 13; 166 5; 167 13; 
 168 24; 169 7; 170 6; 171 6; 172 11; 
 173 39; 174 43; 175 13; 176 5; 177 15; 
 179 10; 181 32; 182 8; 183 15; 184 23; 
 186 3; 187 4; 188 4; 189 54; 190 12; 
 191 65; 192 15; 193 50; 194 10; 195 37; 
 196 8; 197 11; 198 20; 199 5; 200 15; 
 202 6; 203 17; 204 36; 205 84; 206 18; 
 207 84; 208 16; 209 15; 211 230; 212 33; 
 213 21; 214 16; 215 23; 217 775; 218 195; 
 219 74; 220 14; 221 24; 222 5; 225 74; 
 226 14; 227 55; 228 10; 229 8; 230 10; 
 231 27; 232 8; 233 6; 234 3; 237 2; 
 240 7; 241 9; 242 6; 243 15; 244 6; 
 246 10; 247 6; 248 3; 253 14; 254 4; 
 255 7; 256 33; 257 10; 258 9; 259 3; 
 262 2; 267 3; 269 13; 270 4; 271 2; 
 274 7; 275 2; 283 30; 284 9; 285 23; 
 286 6; 287 5; 298 28; 299 833; 300 224; 
 301 118; 302 22; 303 6; 313 13; 314 59; 
 315 1000; 316 270; 317 143; 318 27; 319 7; 
 328 22; 329 6; 330 5; 331 11; 332 4; 
 341 17; 342 5; 343 4; 369 12; 370 4; 
 371 4; 373 14; 374 4; 375 2; 385 4; 
 386 4; 387 33; 388 12; 389 15; 390 4; 
 391 2; 415 2; 431 4; 432 1; 459 55; 
 460 19; 461 12; 462 3; 

Name: M000467_A211004-101-xxx_NA_705185,88_TRUE_MDN35_FAME_Ribose-5-phosphate (1 MEOX) (5TMS) MP
Synon: MST N: Ribose-5-phosphate (1 MEOX) (5TMS) MP
Synon: RI: 705185,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A211004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A211004-101-xxx_
Synon: MST SEL MASS: 217|160|129|315|459
Synon: METB: M000467_D-_preferred
Synon: METB N: 5-O-phosphono-D-ribose
Synon: METB N: D-ribose 5-(dihydrogen phosphate)
Synon: METB N: D-ribose 5-phosphate
Synon: METB N: Ribose 5-phosphate
Synon: METB N: Ribose-5-phosphate
Synon: METB CAS: 4300-28-1
Synon: METB KEGG: C00117
Synon: METB InChI: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1
Synon: METB InChIKey: PPQRONHOSHZGFQ-LMVFSUKVSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000467_L-_rare
Synon: METB N: 5-O-phosphono-D-ribose
Synon: METB N: D-ribose 5-(dihydrogen phosphate)
Synon: METB N: D-ribose 5-phosphate
Synon: METB N: Ribose 5-phosphate
Synon: METB N: Ribose-5-phosphate
Synon: METB KEGG: C01112
Synon: METB InChI: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4?,5-/m0/s1
Synon: METB InChIKey: PPQRONHOSHZGFQ-DSDZBIDZSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f7d0ab67-cab7-495f-9136-39a2a4d15028.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H54NO8PSi5
MW: 620,057
CAS#: NA
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1767
Num Peaks: 254
 70 26; 71 23; 72 109; 76 24; 77 63; 
 82 14; 83 7; 84 19; 85 34; 86 26; 
 87 24; 88 12; 89 228; 90 20; 91 17; 
 92 4; 93 5; 94 16; 95 9; 96 5; 
 97 7; 98 31; 99 36; 100 63; 101 231; 
 102 48; 103 84; 104 16; 105 81; 106 8; 
 107 10; 110 4; 111 13; 112 16; 113 39; 
 114 38; 115 65; 116 80; 117 131; 118 14; 
 119 39; 120 6; 121 12; 123 6; 124 2; 
 125 6; 126 59; 127 34; 128 21; 129 492; 
 130 129; 131 127; 132 44; 133 308; 134 39; 
 135 75; 136 7; 137 21; 138 12; 139 4; 
 140 9; 141 10; 142 28; 143 49; 144 10; 
 145 32; 150 15; 151 30; 152 10; 153 6; 
 154 5; 155 5; 156 13; 157 35; 158 175; 
 159 41; 160 149; 161 43; 162 10; 163 42; 
 164 8; 165 10; 166 5; 167 10; 168 45; 
 169 15; 170 8; 171 4; 172 10; 173 30; 
 174 30; 175 13; 176 4; 177 9; 179 8; 
 181 29; 182 7; 183 13; 184 17; 185 5; 
 186 4; 187 4; 189 55; 190 9; 191 64; 
 192 12; 193 44; 194 9; 195 39; 196 6; 
 197 10; 198 38; 199 7; 200 29; 201 8; 
 202 7; 203 15; 204 33; 205 59; 206 13; 
 207 74; 208 15; 209 15; 210 6; 211 203; 
 212 36; 213 18; 214 9; 215 19; 216 29; 
 217 772; 218 187; 219 73; 220 12; 221 12; 
 222 3; 223 3; 225 69; 226 13; 227 51; 
 228 13; 229 10; 230 10; 231 17; 232 6; 
 233 3; 234 2; 237 2; 240 7; 241 11; 
 242 13; 243 13; 244 8; 245 3; 246 7; 
 247 3; 248 3; 253 13; 254 4; 255 9; 
 256 35; 257 13; 258 13; 259 4; 260 2; 
 261 1; 262 4; 267 3; 269 12; 270 4; 
 271 3; 272 49; 273 11; 274 13; 275 3; 
 283 27; 284 9; 285 24; 286 6; 287 5; 
 288 8; 289 2; 290 3; 291 2; 298 22; 
 299 746; 300 201; 301 105; 302 20; 303 6; 
 304 2; 305 8; 306 4; 313 14; 314 59; 
 315 1000; 316 269; 317 142; 318 26; 319 7; 
 320 2; 321 11; 327 2; 328 23; 329 7; 
 330 9; 331 9; 332 4; 341 29; 342 10; 
 343 6; 346 2; 347 1; 353 2; 355 2; 
 357 137; 358 39; 359 21; 360 4; 361 2; 
 362 18; 363 6; 364 3; 369 14; 370 6; 
 371 5; 372 3; 373 24; 374 8; 375 4; 
 385 5; 386 4; 387 40; 388 13; 389 14; 
 390 4; 391 2; 392 1; 403 77; 404 27; 
 405 15; 406 3; 415 3; 429 2; 431 6; 
 432 2; 433 2; 458 6; 459 61; 460 24; 
 461 15; 462 4; 482 2; 517 2; 

Name: M000000_A211005-101-xxx_NA_735793,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 735793,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A211005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A211005-101-xxx_
Synon: MST SEL MASS: 373|345|257|285|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9c987f49-db3b-4c3d-8456-198ca9066bcb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1768
Num Peaks: 30
 89 217; 103 298; 131 148; 132 119; 133 265; 
 157 62; 217 303; 257 143; 285 112; 328 50; 
 329 50; 331 107; 343 44; 344 44; 345 462; 
 346 182; 347 101; 359 38; 372 74; 373 1000; 
 374 327; 375 184; 376 44; 460 51; 462 38; 
 476 115; 477 69; 491 185; 492 89; 493 51; 

Name: M000699_A211006-101-xxx_NA_731971,88_PRED_MDN35_FAME_Uric acid (4TMS)
Synon: MST N: Uric acid (4TMS)
Synon: RI: 731971,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A211006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A211006-101-xxx_
Synon: MST SEL MASS: 456|441|382|229|157
Synon: METB: M000699_NA_preferred
Synon: METB N: 2,6,8-trihydroxypurine
Synon: METB N: 2,6,8-Trihydroxypurine
Synon: METB N: 2,6,8-trioxopurine
Synon: METB N: 2,6,8-trioxypurine
Synon: METB N: 7,9-dihydro-1H-purine-2,6,8(3H)-trione
Synon: METB N: purine-2,6,8(1H,3H,9H)-trione
Synon: METB N: Purine-2,6,8(3H)-trione, 7,9-dihydro-, 1H-
Synon: METB N: Urate
Synon: METB N: Uric acid
Synon: METB N: URIC ACID
Synon: METB CAS: 69-93-2
Synon: METB KEGG: C00366
Synon: METB MAPMAN: urate
Synon: METB InChI: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
Synon: METB InChIKey: LEHOTFFKMJEONL-UHFFFAOYSA-N
Synon: METB CLASS: Purine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/18c9bf1b-a685-4b88-bab4-8661b23bf501.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C17H36N4O3Si4
MW: 456,835
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1769
Num Peaks: 45
 70 95; 84 105; 86 69; 98 41; 100 383; 
 101 64; 103 236; 115 46; 117 131; 129 86; 
 130 74; 131 240; 133 150; 141 74; 157 118; 
 158 117; 171 94; 172 147; 173 65; 174 70; 
 189 34; 199 62; 204 28; 205 60; 217 38; 
 229 85; 259 20; 326 51; 351 32; 353 93; 
 367 254; 368 126; 369 75; 382 374; 383 178; 
 384 89; 441 1000; 442 456; 443 234; 444 63; 
 455 79; 456 819; 457 348; 458 184; 459 50; 

Name: M000000_A211007-101-xxx_NA_734821,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 734821,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A211007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A211007-101-xxx_
Synon: MST SEL MASS: 319|205|157|262|229
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1ee4abba-feaa-4032-b9d3-b960ce150775.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1770
Num Peaks: 31
 77 151; 79 1000; 83 302; 84 201; 89 201; 
 100 302; 101 101; 103 598; 117 352; 129 352; 
 131 201; 133 352; 155 151; 157 251; 173 101; 
 189 101; 191 151; 204 352; 205 799; 206 151; 
 207 201; 214 101; 217 503; 218 101; 221 151; 
 229 101; 262 151; 305 101; 319 950; 320 251; 
 321 151; 

Name: M000870_A211012-101-xxx_NA_739483_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 739483
Synon: RI MDN35 FAME: PRED
Synon: MST: A211012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A211012-101-xxx_
Synon: MST SEL MASS: 221|295|341|369|207
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8f68d468-9a56-437a-9c6f-ec0f5b173d91.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1771
Num Peaks: 91
 72 6; 85 13; 87 22; 89 22; 96 6; 
 103 16; 115 3; 117 32; 118 3; 119 6; 
 131 51; 132 6; 133 60; 134 3; 145 25; 
 150 3; 163 22; 177 3; 189 6; 191 38; 
 192 3; 193 16; 205 38; 206 10; 207 378; 
 208 76; 209 44; 210 3; 221 1000; 222 229; 
 223 130; 224 19; 225 3; 235 3; 237 22; 
 238 6; 239 3; 249 19; 250 6; 251 10; 
 263 3; 265 35; 266 13; 267 60; 268 13; 
 269 6; 279 19; 280 10; 281 251; 282 73; 
 283 38; 284 6; 294 3; 295 340; 296 108; 
 297 63; 298 13; 299 3; 323 6; 324 3; 
 325 22; 326 6; 327 22; 328 3; 339 6; 
 340 3; 341 48; 342 16; 343 6; 344 3; 
 355 57; 356 22; 357 10; 358 3; 368 6; 
 369 156; 370 67; 371 38; 372 10; 399 3; 
 400 3; 401 13; 402 3; 403 3; 415 6; 
 429 10; 430 3; 431 3; 443 3; 459 3; 
 461 3; 

Name: M000207_A211013-101-xxx_NA_737734,19_PRED_MDN35_FAME_Glycine, N-cinnamoyl-, trans- (2TMS)
Synon: MST N: Glycine, N-cinnamoyl-, trans- (2TMS)
Synon: RI: 737734,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A211013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A211013-101-xxx_
Synon: MST SEL MASS: 131|232|349|334|218
Synon: METB: M000207_E-_preferred
Synon: METB N: Cinnamoylglycine
Synon: METB N: Glycine, N-cinnamoyl-
Synon: METB N: Glycine, N-cinnamoyl-, E-
Synon: METB N: Glycine, N-cinnamoyl-, EZ-
Synon: METB N: Glycine, N-cinnamoyl-, Z-
Synon: METB N: N-(Cinnamoyl)Glycine
Synon: METB KEGG: not found
Synon: METB MAPMAN: N-Cinnamoylglycine
Synon: METB InChI: InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+
Synon: METB InChIKey: YAADMLWHGMUGQL-VOTSOKGWSA-N
Synon: METB CLASS: Conjugate (Phenylpropanoyl, Amino acid)
Synon: METB: M000207_Z-_rare
Synon: METB N: Cinnamoylglycine
Synon: METB N: Glycine, N-cinnamoyl-
Synon: METB N: Glycine, N-cinnamoyl-, E-
Synon: METB N: Glycine, N-cinnamoyl-, EZ-
Synon: METB N: Glycine, N-cinnamoyl-, Z-
Synon: METB N: N-(Cinnamoyl)Glycine
Synon: METB KEGG: not found
Synon: METB MAPMAN: N-Cinnamoylglycine
Synon: METB InChI: InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6-
Synon: METB InChIKey: YAADMLWHGMUGQL-SREVYHEPSA-N
Synon: METB CLASS: Conjugate (Phenylpropanoyl, Amino acid)
Synon: METB: M000207_EZ-_rare
Synon: METB N: Cinnamoylglycine
Synon: METB N: Glycine, N-cinnamoyl-
Synon: METB N: Glycine, N-cinnamoyl-, E-
Synon: METB N: Glycine, N-cinnamoyl-, EZ-
Synon: METB N: Glycine, N-cinnamoyl-, Z-
Synon: METB N: N-(Cinnamoyl)Glycine
Synon: METB CAS: 16534-24-0
Synon: METB KEGG: not found
Synon: METB MAPMAN: N-Cinnamoylglycine
Synon: METB InChI: InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)
Synon: METB InChIKey: YAADMLWHGMUGQL-UHFFFAOYSA-N
Synon: METB CLASS: Conjugate (Phenylpropanoyl, Amino acid)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b728e533-b2d6-40bb-9e99-143914016085.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C17H27NO3Si2
MW: 349,573
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1772
Num Peaks: 147
 70 10; 71 8; 72 39; 76 41; 77 175; 
 78 22; 79 9; 80 2; 81 1; 82 1; 
 83 2; 84 5; 85 6; 86 38; 87 11; 
 88 10; 89 19; 90 4; 91 12; 92 1; 
 93 1; 94 1; 97 1; 98 2; 99 3; 
 100 18; 101 22; 102 258; 103 327; 104 40; 
 105 8; 106 1; 107 1; 111 1; 112 4; 
 113 4; 114 7; 115 123; 116 29; 117 66; 
 118 9; 119 6; 120 1; 121 2; 122 1; 
 127 3; 128 15; 129 22; 130 16; 131 1000; 
 132 100; 133 39; 134 5; 135 9; 136 1; 
 137 1; 139 1; 140 16; 141 10; 142 16; 
 143 12; 144 4; 145 15; 146 8; 150 1; 
 151 1; 152 1; 153 1; 154 8; 155 2; 
 156 7; 157 3; 158 7; 159 5; 160 3; 
 161 10; 162 2; 163 1; 168 1; 170 15; 
 171 2; 172 2; 173 3; 174 3; 175 3; 
 176 52; 177 10; 178 4; 184 1; 185 1; 
 186 4; 187 1; 188 5; 189 4; 190 2; 
 191 1; 192 4; 193 1; 200 2; 201 1; 
 202 13; 203 19; 204 8; 205 2; 214 1; 
 215 2; 216 22; 217 6; 218 63; 219 12; 
 220 4; 228 9; 229 2; 230 18; 231 36; 
 232 163; 233 34; 234 9; 235 1; 244 2; 
 245 1; 258 13; 259 5; 260 7; 261 2; 
 262 1; 272 5; 273 1; 274 1; 290 3; 
 291 1; 304 3; 305 1; 306 16; 307 6; 
 308 3; 332 1; 333 1; 334 34; 335 11; 
 336 4; 337 1; 347 1; 348 19; 349 21; 
 350 7; 351 2; 

Name: M000756_A211014-101-xxx_NA_732023,88_PRED_MDN35_FAME_Octadecenoic acid methyl ester, 9-(Z)-, n-
Synon: MST N: Octadecenoic acid methyl ester, 9-(Z)-, n-
Synon: RI: 732023,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A211014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A211014-101-xxx_
Synon: MST SEL MASS: 296|264|222|74|87
Synon: METB: M000756_n-_preferred
Synon: METB N: methyl oleate
Synon: METB N: Octadecenoic acid methyl ester, 9-(Z)-
Synon: METB N: Octadecenoic acid methyl ester, 9-(Z)-, n-
Synon: METB N: Oleic acid, methyl ester
Synon: METB CAS: 112-62-9
Synon: METB KEGG: C03425
Synon: METB InChI: InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-
Synon: METB InChIKey: QYDYPVFESGNLHU-KHPPLWFESA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4a43a140-7948-4bb4-94c5-f78d11c42bfc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H36O2
MW: 296,489
CAS#: 112-62-9
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1773
Num Peaks: 112
 70 343; 71 252; 72 35; 77 55; 78 24; 
 79 200; 80 108; 81 644; 82 446; 83 1000; 
 84 811; 85 193; 86 20; 87 768; 88 69; 
 91 61; 93 105; 94 114; 95 491; 96 826; 
 97 919; 98 709; 99 100; 100 25; 101 152; 
 102 16; 105 40; 106 16; 107 83; 108 79; 
 109 277; 110 444; 111 432; 112 168; 113 75; 
 114 83; 115 134; 116 21; 119 81; 120 34; 
 121 115; 122 59; 123 374; 124 257; 125 248; 
 126 54; 127 82; 128 104; 129 93; 130 23; 
 133 87; 134 75; 135 116; 136 42; 137 221; 
 138 188; 139 138; 140 28; 141 154; 142 31; 
 143 82; 144 12; 150 27; 151 140; 152 165; 
 153 79; 154 11; 155 34; 157 26; 161 40; 
 162 17; 163 34; 164 28; 165 77; 166 122; 
 167 51; 169 50; 171 17; 175 28; 177 17; 
 178 12; 179 52; 180 233; 181 51; 182 11; 
 183 40; 185 12; 189 18; 191 15; 193 43; 
 194 45; 195 13; 199 24; 203 8; 207 47; 
 208 31; 213 20; 220 92; 221 100; 222 284; 
 223 60; 228 5; 235 60; 236 33; 246 31; 
 247 19; 253 22; 264 396; 265 265; 266 49; 
 267 6; 296 59; 

Name: M000769_A211015-101-xxx_NA_708146,5_TRUE_MDN35_FAME_Ribulose-5-phosphate (1MEOX) (5TMS) BP
Synon: MST N: Ribulose-5-phosphate (1MEOX) (5TMS) BP
Synon: RI: 708146,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A211015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A211015-101-xxx_
Synon: MST SEL MASS: 357|299|341|387|217
Synon: METB: M000769_D-_preferred
Synon: METB N: 5-O-phosphono-D-ribulose
Synon: METB N: D-erythro-pentos-2-ulose 5-(dihydrogen phosphate)
Synon: METB N: D-ribulose 5-phosphate
Synon: METB N: Ribulose-5-phosphate
Synon: METB CAS: 4151-19-3
Synon: METB KEGG: C00119
Synon: METB InChI: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1
Synon: METB InChIKey: FNZLKVNUWIIPSJ-UHNVWZDZSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000769_DL-_correct
Synon: METB N: 5-O-phosphono-D-ribulose
Synon: METB N: D-erythro-pentos-2-ulose 5-(dihydrogen phosphate)
Synon: METB N: D-ribulose 5-phosphate
Synon: METB N: Ribulose-5-phosphate
Synon: METB KEGG: C00199
Synon: METB InChI: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)
Synon: METB InChIKey: FNZLKVNUWIIPSJ-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1a0cfd96-0164-48b0-b159-2b2755f28d31.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H54NO8PSi5
MW: 620,057
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1774
Num Peaks: 280
 70 21; 71 15; 76 17; 77 33; 82 8; 
 83 5; 84 122; 85 40; 86 19; 87 31; 
 88 25; 89 390; 90 36; 91 24; 92 7; 
 93 11; 94 14; 95 7; 96 21; 97 9; 
 98 18; 99 30; 100 51; 101 267; 102 55; 
 103 326; 104 35; 105 44; 107 11; 108 3; 
 109 6; 110 4; 111 9; 112 9; 113 28; 
 114 71; 115 53; 116 89; 117 118; 118 16; 
 119 34; 120 6; 121 13; 122 2; 123 9; 
 124 3; 125 7; 126 97; 127 21; 128 24; 
 129 213; 130 45; 131 160; 132 34; 133 275; 
 134 36; 135 57; 136 7; 137 17; 138 4; 
 139 4; 140 10; 141 6; 142 21; 143 20; 
 144 7; 145 16; 150 7; 151 24; 152 9; 
 153 6; 154 17; 155 6; 156 15; 157 11; 
 158 36; 159 24; 160 21; 161 41; 162 5; 
 163 25; 164 4; 165 8; 166 5; 167 8; 
 168 15; 169 6; 170 8; 171 4; 172 26; 
 173 30; 174 13; 175 5; 177 8; 179 7; 
 180 3; 181 27; 182 8; 183 13; 184 14; 
 185 4; 186 16; 187 6; 188 9; 189 19; 
 190 6; 191 44; 192 9; 193 30; 194 6; 
 195 37; 196 7; 197 15; 198 9; 199 3; 
 200 19; 201 44; 202 13; 203 8; 204 11; 
 205 15; 206 4; 207 53; 208 11; 209 11; 
 210 6; 211 155; 212 26; 213 15; 214 11; 
 215 7; 216 13; 217 108; 218 30; 219 13; 
 220 2; 221 6; 222 2; 223 2; 225 59; 
 226 12; 227 33; 228 13; 229 6; 230 9; 
 231 6; 232 4; 233 10; 234 2; 235 2; 
 237 2; 239 1; 240 5; 241 9; 242 7; 
 243 8; 244 5; 245 3; 246 2; 247 1; 
 248 1; 249 2; 251 1; 253 17; 254 4; 
 255 7; 256 18; 257 6; 258 6; 259 2; 
 260 15; 261 4; 262 6; 263 4; 267 2; 
 268 1; 269 10; 270 2; 271 2; 272 5; 
 273 2; 274 3; 283 14; 284 5; 285 17; 
 286 4; 287 3; 288 3; 290 2; 291 1; 
 295 1; 297 3; 298 20; 299 350; 300 89; 
 301 49; 302 10; 303 3; 305 1; 311 1; 
 313 9; 314 16; 315 141; 316 38; 317 21; 
 318 3; 319 1; 326 1; 327 2; 328 12; 
 329 5; 330 5; 331 6; 332 4; 333 2; 
 341 70; 342 26; 343 13; 344 3; 345 3; 
 346 5; 347 3; 348 3; 355 6; 356 60; 
 357 1000; 358 294; 359 156; 360 32; 361 8; 
 362 9; 363 2; 364 1; 368 1; 369 3; 
 370 5; 371 3; 372 2; 373 15; 374 5; 
 375 3; 380 3; 381 1; 385 1; 386 3; 
 387 23; 388 8; 389 9; 390 3; 391 1; 
 395 1; 403 8; 404 3; 405 2; 408 3; 
 409 1; 415 1; 417 1; 428 2; 429 6; 
 430 2; 431 2; 440 1; 442 2; 443 3; 
 444 1; 445 1; 459 3; 461 3; 462 1; 
 470 1; 487 1; 498 1; 514 6; 515 2; 
 516 1; 529 1; 574 5; 575 3; 576 1; 

Name: M000770_A211016-101-xxx_NA_733445,94_PRED_MDN35_FAME_Xylulose-5-phosphate (1MEOX) (5TMS) MP
Synon: MST N: Xylulose-5-phosphate (1MEOX) (5TMS) MP
Synon: RI: 733445,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A211016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A211016-101-xxx_
Synon: MST SEL MASS: 357|299|341|387|217
Synon: METB: M000770_DL-_correct
Synon: METB N: Xylulose-5-phosphate
Synon: METB CAS: 60802-29-1
Synon: METB KEGG: C00199
Synon: METB InChI: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)
Synon: METB InChIKey: FNZLKVNUWIIPSJ-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dc71258d-bbbe-4785-afb5-4697ff58c75e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H54NO8PSi5
MW: 620,057
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1775
Num Peaks: 220
 70 9; 71 8; 76 9; 77 8; 78 2; 
 80 2; 81 2; 82 3; 84 9; 85 11; 
 86 11; 87 9; 89 96; 90 6; 91 7; 
 94 4; 95 2; 96 2; 98 7; 99 15; 
 100 15; 101 118; 102 28; 103 62; 104 6; 
 105 36; 106 3; 107 2; 111 4; 112 8; 
 113 23; 114 19; 115 25; 116 51; 117 62; 
 118 9; 119 11; 121 5; 123 2; 126 14; 
 127 19; 128 17; 129 249; 130 65; 131 55; 
 132 8; 133 173; 134 19; 135 29; 136 3; 
 137 8; 139 2; 140 5; 141 4; 142 25; 
 143 28; 144 5; 145 13; 150 7; 151 12; 
 152 5; 153 3; 154 5; 155 3; 156 11; 
 157 20; 158 76; 159 16; 160 114; 161 22; 
 162 5; 163 19; 164 3; 165 4; 166 3; 
 167 5; 168 28; 169 8; 170 3; 172 7; 
 173 24; 174 42; 175 8; 176 4; 177 3; 
 179 4; 181 13; 182 3; 183 5; 184 12; 
 186 7; 187 3; 189 27; 190 3; 191 42; 
 192 7; 193 25; 194 4; 195 27; 196 4; 
 197 7; 198 36; 199 5; 200 16; 201 7; 
 202 5; 203 16; 204 40; 205 98; 206 20; 
 207 46; 208 9; 209 11; 211 136; 212 19; 
 213 14; 214 5; 215 17; 216 33; 217 756; 
 218 167; 219 67; 220 10; 221 8; 222 2; 
 223 2; 225 59; 226 12; 227 34; 228 8; 
 229 8; 230 13; 231 27; 232 10; 234 2; 
 240 7; 241 8; 242 12; 243 11; 244 7; 
 246 6; 247 4; 253 12; 255 7; 256 43; 
 257 15; 258 9; 259 4; 260 3; 262 5; 
 269 12; 272 16; 273 3; 274 8; 281 2; 
 283 23; 284 7; 285 22; 286 4; 287 5; 
 288 16; 289 5; 290 5; 291 3; 298 9; 
 299 795; 300 187; 301 105; 302 18; 303 5; 
 305 5; 306 2; 313 11; 314 45; 315 1000; 
 316 253; 317 140; 318 29; 319 8; 328 20; 
 329 5; 330 13; 331 6; 332 4; 341 27; 
 342 7; 346 4; 347 5; 348 2; 357 190; 
 358 51; 359 30; 360 3; 361 3; 362 18; 
 363 4; 364 3; 369 6; 371 4; 373 16; 
 374 4; 378 5; 379 2; 385 5; 387 38; 
 388 15; 389 20; 390 4; 391 3; 403 22; 
 404 8; 405 3; 415 3; 431 3; 440 3; 
 459 52; 460 20; 461 14; 572 5; 573 4; 

Name: M000757_A211017-101-xxx_NA_734941,88_PRED_MDN35_FAME_Octadecenoic acid methyl ester, 9-(E)-, n-
Synon: MST N: Octadecenoic acid methyl ester, 9-(E)-, n-
Synon: RI: 734941,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A211017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A211017-101-xxx_
Synon: MST SEL MASS: 296|264|222|74|87
Synon: METB: M000757_n-_preferred
Synon: METB N: Elaidic acid, methyl ester
Synon: METB N: Octadecenoic acid methyl ester, 9-(E)-
Synon: METB N: Octadecenoic acid methyl ester, 9-(E)-, n-
Synon: METB CAS: 1937-62-8
Synon: METB KEGG: C03425
Synon: METB InChI: InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10+
Synon: METB InChIKey: QYDYPVFESGNLHU-ZHACJKMWSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aeda2219-d703-4647-b5f8-c8762dd19d75.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H36O2
MW: 296,489
CAS#: 1937-62-8
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1776
Num Peaks: 107
 70 340; 71 271; 72 35; 76 12; 77 98; 
 78 54; 79 370; 80 176; 81 686; 82 463; 
 83 1000; 84 799; 85 195; 87 798; 88 73; 
 91 114; 92 34; 93 175; 94 133; 95 507; 
 96 786; 97 878; 98 709; 99 98; 100 21; 
 101 151; 102 16; 105 56; 106 21; 107 114; 
 108 122; 109 299; 110 452; 111 433; 112 169; 
 113 70; 114 81; 115 128; 116 20; 117 14; 
 119 92; 120 38; 121 147; 122 71; 123 379; 
 124 259; 125 259; 126 54; 127 83; 128 102; 
 129 95; 130 28; 131 12; 133 86; 134 82; 
 135 131; 136 49; 137 236; 138 198; 139 144; 
 140 28; 141 157; 142 33; 143 81; 144 13; 
 150 37; 151 141; 152 169; 153 87; 155 36; 
 157 27; 161 41; 163 43; 164 30; 165 91; 
 166 132; 167 50; 169 51; 171 18; 175 28; 
 177 22; 179 52; 180 250; 181 50; 183 34; 
 185 13; 189 21; 193 43; 194 42; 195 11; 
 196 4; 197 8; 207 41; 208 31; 213 21; 
 220 99; 221 103; 222 304; 235 66; 236 41; 
 246 35; 253 20; 264 419; 265 237; 266 38; 
 267 7; 296 61; 

Name: M001040_A211019-101-xxx_NA_795350_TRUE_MDN35_FAME_Indole-3-acetamide (2TMS)
Synon: MST N: Indole-3-acetamide (2TMS)
Synon: RI: 795350
Synon: RI MDN35 FAME: TRUE
Synon: MST: A211019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A211019-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001040_NA_correct
Synon: METB N: 1H-indole-3-acetamide
Synon: METB N: 2-(1H-indol-3-yl)acetamide
Synon: METB N: 3-indoleacetamide
Synon: METB N: indole-3-acetamide
Synon: METB N: Indole-3-acetamide
Synon: METB N: indoleacetamide
Synon: METB CAS: 879-37-8
Synon: METB KEGG: C02693
Synon: METB InChI: InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
Synon: METB InChIKey: ZOAMBXDOGPRZLP-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/62a7139a-1f5e-4826-b1e7-1d9fd1bc18b9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H26N2OSi2
MW: 318,562
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1777
Num Peaks: 483
 70 37; 71 14; 72 76; 76 51; 77 62; 
 78 12; 79 10; 80 3; 81 1; 82 1; 
 83 4; 84 72; 85 10; 86 8; 87 4; 
 88 3; 89 9; 90 4; 91 22; 92 4; 
 93 6; 94 3; 95 2; 96 1; 97 1; 
 98 2; 99 4; 100 54; 101 30; 102 61; 
 103 30; 104 10; 105 19; 106 4; 107 2; 
 108 1; 109 1; 110 0; 111 0; 112 0; 
 113 3; 114 3; 115 22; 116 29; 117 24; 
 118 5; 119 16; 120 4; 121 2; 122 1; 
 123 1; 124 0; 125 2; 126 2; 127 8; 
 128 37; 129 116; 130 211; 131 46; 132 19; 
 133 12; 134 7; 135 3; 136 1; 137 0; 
 138 0; 139 0; 140 2; 141 3; 142 7; 
 143 19; 144 20; 145 71; 146 29; 150 1; 
 151 1; 152 3; 153 3; 154 5; 155 21; 
 156 36; 157 7; 158 9; 159 9; 160 27; 
 161 11; 162 2; 163 1; 164 0; 165 0; 
 166 0; 167 1; 168 3; 169 11; 170 36; 
 171 8; 172 29; 173 6; 174 9; 175 2; 
 176 1; 177 0; 178 0; 179 0; 180 1; 
 181 1; 182 5; 183 9; 184 15; 185 7; 
 186 58; 187 27; 188 120; 189 23; 190 6; 
 191 1; 192 0; 193 1; 194 1; 195 1; 
 196 1; 197 2; 198 4; 199 5; 200 51; 
 201 19; 202 1000; 203 720; 204 155; 205 38; 
 206 4; 207 1; 208 1; 209 1; 210 1; 
 211 2; 212 1; 213 25; 214 5; 215 2; 
 216 1; 217 1; 218 2; 219 1; 220 1; 
 221 0; 222 0; 223 0; 224 0; 225 1; 
 226 0; 227 9; 228 35; 229 21; 230 19; 
 231 4; 232 3; 233 1; 234 1; 235 0; 
 236 0; 238 0; 240 0; 241 0; 242 0; 
 243 2; 244 2; 245 1; 246 1; 247 1; 
 248 1; 249 0; 250 0; 251 0; 252 0; 
 253 0; 254 0; 255 0; 256 0; 257 0; 
 258 1; 259 2; 260 4; 261 1; 262 1; 
 263 0; 264 0; 265 0; 266 0; 267 1; 
 268 0; 269 0; 270 0; 271 3; 272 1; 
 273 0; 274 0; 275 1; 276 2; 277 1; 
 278 2; 279 0; 280 0; 281 0; 282 0; 
 283 0; 284 0; 285 1; 286 0; 287 1; 
 288 1; 289 1; 290 1; 291 0; 292 0; 
 293 0; 294 0; 295 0; 296 0; 297 0; 
 298 0; 299 0; 300 8; 301 2; 302 2; 
 303 33; 304 10; 305 3; 306 1; 307 0; 
 308 0; 309 1; 310 0; 311 0; 312 0; 
 314 0; 315 0; 316 0; 317 1; 318 89; 
 319 26; 320 9; 321 2; 322 1; 323 0; 
 324 0; 325 0; 326 0; 327 1; 328 0; 
 329 0; 332 0; 334 0; 335 0; 337 0; 
 338 1; 339 0; 340 0; 341 0; 342 0; 
 343 0; 344 0; 345 0; 348 0; 353 0; 
 354 0; 355 0; 356 0; 357 0; 358 0; 
 359 0; 360 0; 361 0; 362 0; 363 0; 
 365 0; 369 0; 370 0; 371 0; 372 0; 
 373 0; 374 0; 375 0; 376 0; 377 0; 
 378 0; 379 0; 380 0; 387 0; 388 2; 
 389 1; 390 0; 391 0; 392 0; 393 0; 
 394 0; 395 0; 396 0; 397 0; 398 0; 
 399 0; 400 0; 403 0; 405 0; 408 0; 
 409 0; 410 0; 411 0; 412 0; 414 0; 
 415 0; 416 0; 417 0; 418 0; 420 0; 
 421 0; 423 0; 424 0; 425 0; 426 0; 
 427 0; 428 0; 429 0; 430 0; 431 0; 
 432 0; 433 0; 434 0; 435 0; 436 0; 
 437 0; 438 0; 439 0; 440 0; 441 0; 
 442 0; 443 0; 445 0; 446 0; 447 0; 
 448 0; 449 0; 450 0; 451 0; 452 0; 
 453 0; 454 0; 455 0; 457 0; 459 0; 
 460 0; 461 0; 462 0; 463 1; 464 0; 
 465 0; 466 0; 467 0; 468 0; 469 0; 
 470 0; 471 0; 472 0; 473 0; 474 0; 
 475 0; 476 0; 477 0; 478 0; 479 0; 
 480 0; 481 0; 483 0; 484 0; 485 0; 
 486 0; 487 0; 488 0; 489 0; 490 0; 
 491 0; 492 0; 493 0; 494 0; 495 0; 
 496 0; 497 0; 498 0; 502 0; 503 0; 
 504 0; 505 0; 506 0; 507 0; 508 0; 
 509 0; 510 0; 511 0; 512 0; 513 0; 
 514 0; 515 0; 516 0; 517 0; 518 0; 
 520 0; 521 0; 522 0; 523 0; 524 0; 
 525 1; 526 0; 527 0; 528 0; 529 0; 
 530 0; 531 0; 532 0; 533 0; 534 0; 
 535 0; 536 0; 537 0; 538 0; 539 0; 
 540 0; 541 0; 542 0; 544 0; 545 0; 
 546 0; 548 0; 549 0; 550 0; 552 0; 
 553 0; 554 0; 555 0; 556 0; 557 0; 
 558 0; 559 0; 560 0; 561 0; 562 0; 
 563 0; 564 0; 565 0; 566 0; 567 0; 
 568 0; 569 0; 570 0; 571 0; 572 0; 
 573 0; 574 0; 575 0; 576 0; 577 0; 
 578 0; 579 0; 580 0; 581 0; 582 0; 
 583 0; 584 0; 585 0; 586 1; 587 0; 
 588 0; 589 0; 590 0; 591 0; 592 0; 
 593 0; 594 0; 595 0; 596 0; 597 0; 
 598 0; 599 0; 600 0; 

Name: M000000_A211020-101-xxx_NA_736553,06_PRED_MDN35_FAME_Gamma-Glutamylleucine_4TMS
Synon: MST N: Gamma-Glutamylleucine_4TMS
Synon: RI: 736553,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A211020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A211020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fe08f43e-3c20-49d7-9001-29d0297248b7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1778
Num Peaks: 260
 70 7; 71 6; 76 8; 77 6; 80 9; 
 81 6; 82 8; 83 7; 84 9; 85 6; 
 86 17; 87 2; 88 1; 89 1; 90 2; 
 91 1; 92 1; 93 2; 94 2; 95 10; 
 96 2; 97 14; 98 6; 100 66; 101 11; 
 102 39; 103 10; 104 2; 105 1; 107 2; 
 108 2; 109 2; 110 3; 112 10; 113 4; 
 114 14; 115 33; 116 20; 117 11; 118 2; 
 119 2; 120 1; 122 6; 124 9; 125 1; 
 126 7; 128 203; 129 51; 130 18; 131 17; 
 132 10; 133 30; 134 6; 135 3; 136 1; 
 138 1; 139 4; 140 9; 142 17; 143 8; 
 144 8; 145 4; 150 2; 151 14; 152 6; 
 153 7; 154 22; 156 165; 157 26; 158 40; 
 159 7; 160 3; 161 4; 162 1; 163 1; 
 165 1; 166 2; 167 2; 168 8; 169 2; 
 170 9; 171 39; 172 13; 173 6; 174 7; 
 175 2; 176 1; 177 1; 179 1; 180 1; 
 181 1; 182 4; 183 1; 184 45; 185 9; 
 186 9; 187 1; 188 21; 189 4; 190 6; 
 191 7; 192 1; 193 1; 194 1; 196 4; 
 197 1; 198 8; 199 13; 200 58; 201 9; 
 202 11; 203 9; 204 3; 205 1; 207 2; 
 208 2; 209 1; 210 2; 212 25; 213 6; 
 214 8; 215 1; 216 28; 217 7; 218 24; 
 219 8; 220 2; 221 4; 223 11; 224 7; 
 225 2; 226 2; 227 20; 228 14; 229 14; 
 230 15; 231 3; 232 11; 233 2; 234 1; 
 239 1; 240 6; 241 4; 242 18; 243 10; 
 244 11; 245 8; 246 3; 247 1; 248 2; 
 251 4; 252 1; 253 2; 254 1; 255 1; 
 256 6; 257 1; 258 18; 259 3; 261 128; 
 262 25; 263 11; 264 1; 269 10; 270 4; 
 271 3; 272 4; 274 282; 275 62; 276 26; 
 277 4; 281 1; 283 1; 284 2; 285 1; 
 286 8; 287 1; 288 7; 289 1; 291 3; 
 292 1; 297 4; 298 2; 299 2; 300 2; 
 301 1; 302 11; 303 2; 304 2; 313 3; 
 314 22; 315 6; 316 2; 317 26; 318 7; 
 319 2; 325 4; 326 2; 328 8; 329 1; 
 330 26; 331 7; 332 3; 333 1; 341 83; 
 342 119; 343 41; 344 14; 346 46; 347 11; 
 348 32; 349 8; 350 3; 353 3; 359 1; 
 369 3; 370 1; 371 1; 374 1; 387 2; 
 389 1; 401 1; 402 1; 413 3; 414 1; 
 415 13; 416 6; 417 2; 420 3; 421 1; 
 422 1; 429 1; 431 1000; 432 402; 433 186; 
 434 44; 435 10; 436 1; 443 29; 444 11; 
 445 4; 446 1; 457 1; 458 2; 459 8; 
 460 3; 461 2; 505 17; 506 7; 507 3; 
 533 83; 534 36; 535 19; 536 6; 537 1; 
 547 1; 548 18; 549 8; 550 3; 551 1; 

Name: M000000_A212001-101-xxx_NA_736486,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 736486,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A212001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A212001-101-xxx_
Synon: MST SEL MASS: 290|305|133|117|89
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/72786f67-ed87-443a-a85d-c506fe32d66b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1780
Num Peaks: 25
 89 304; 101 157; 103 316; 117 611; 126 99; 
 129 348; 131 247; 133 1000; 134 93; 143 193; 
 172 81; 186 93; 189 145; 191 70; 200 81; 
 204 233; 221 115; 290 872; 291 227; 292 227; 
 305 227; 306 81; 333 81; 392 145; 393 70; 

Name: M000223_A212002-101-xxx_NA_785697,12_TRUE_MDN35_FAME_Cinnamaldehyde, 3,5-dimethoxy-4-hydroxy-, trans- (1MEOX) (1TMS) MP
Synon: MST N: Cinnamaldehyde, 3,5-dimethoxy-4-hydroxy-, trans- (1MEOX) (1TMS) MP
Synon: RI: 785697,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A212002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A212002-101-xxx_
Synon: MST SEL MASS: 248|174|309|278|294
Synon: METB: M000223_E-_preferred
Synon: METB N: (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylaldehyde
Synon: METB N: (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
Synon: METB N: (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal
Synon: METB N: 2-Propen-1-al, 3-(4-hydroxy-3,5-dimethoxyphenyl)-
Synon: METB N: Cinnamaldehyde, 3,5-dimethoxy-4-hydroxy-
Synon: METB N: Sinapaldehyde
Synon: METB N: Sinapinaldehyde
Synon: METB N: Sinapinaldehyde;trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde
Synon: METB N: sinapoyl aldehyde
Synon: METB N: sinapyl aldehyde
Synon: METB N: trans-3,5-dimethoxy-4-Hydroxycinnam-aldehyde
Synon: METB N: trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde
Synon: METB N: trans-3,5-Dimethoxy-4-Hydroxy-Cinnamaldehyde
Synon: METB N: trans-3,5-Dimethoxy-alpha-hydroxy-cinnamaldehyde
Synon: METB CAS: 4206-58-0
Synon: METB KEGG: C05610
Synon: METB MAPMAN: trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde
Synon: METB InChI: InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
Synon: METB InChIKey: CDICDSOGTRCHMG-ONEGZZNKSA-N
Synon: METB CLASS: Aldehyde (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/19562f2c-d456-46f2-bf17-0e201ed9da3e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C15H23NO4Si
MW: 309,433
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1781
Num Peaks: 180
 70 10; 71 9; 72 17; 76 58; 77 63; 
 78 23; 79 23; 80 9; 81 10; 82 7; 
 83 20; 84 6; 85 11; 86 5; 87 16; 
 88 15; 89 140; 90 38; 91 108; 92 31; 
 93 17; 94 8; 95 21; 96 18; 97 5; 
 98 2; 99 16; 100 4; 101 21; 102 38; 
 103 67; 104 35; 105 29; 106 17; 107 15; 
 108 5; 109 53; 110 15; 111 7; 113 3; 
 114 5; 115 32; 116 123; 117 89; 118 177; 
 119 62; 120 19; 121 15; 122 6; 123 21; 
 124 30; 126 4; 127 3; 128 45; 129 17; 
 130 49; 131 38; 132 45; 133 29; 134 24; 
 135 44; 136 12; 137 19; 138 4; 139 28; 
 140 5; 141 3; 142 10; 143 9; 144 70; 
 145 20; 146 678; 150 13; 151 16; 152 4; 
 153 3; 154 2; 156 7; 157 7; 158 13; 
 159 19; 160 22; 161 27; 162 40; 163 28; 
 164 8; 165 13; 166 9; 167 6; 170 2; 
 171 2; 172 22; 173 16; 174 1000; 175 200; 
 176 49; 177 43; 178 17; 179 17; 180 6; 
 181 3; 182 2; 185 3; 186 13; 187 18; 
 188 28; 189 24; 190 40; 191 38; 192 15; 
 193 10; 194 4; 195 6; 196 3; 198 2; 
 199 3; 200 7; 201 7; 202 43; 203 35; 
 204 74; 205 91; 206 46; 207 12; 208 3; 
 209 7; 210 2; 212 3; 214 2; 215 3; 
 216 16; 217 83; 218 79; 219 38; 220 86; 
 221 27; 222 12; 223 6; 224 2; 228 7; 
 229 2; 230 14; 231 19; 232 133; 233 210; 
 234 60; 235 41; 236 43; 237 9; 238 3; 
 239 2; 244 6; 245 4; 246 46; 247 203; 
 248 516; 249 125; 250 58; 251 19; 252 5; 
 258 2; 260 3; 262 45; 263 12; 264 6; 
 265 2; 276 12; 277 27; 278 183; 279 55; 
 280 16; 281 3; 294 75; 295 16; 296 5; 
 308 4; 309 325; 310 85; 311 26; 312 4; 

Name: M000000_A212003-101-xxx_NA_737211,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 737211,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A212003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A212003-101-xxx_
Synon: MST SEL MASS: 357|299|103|253|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/abe35b11-fc00-4568-a15f-a3cad1bdab83.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1782
Num Peaks: 47
 85 28; 87 46; 89 224; 90 29; 99 23; 
 101 233; 102 23; 115 59; 116 68; 133 194; 
 134 31; 135 69; 137 24; 151 24; 154 26; 
 165 11; 167 11; 173 24; 181 28; 183 13; 
 184 12; 193 25; 195 49; 197 12; 200 12; 
 211 186; 212 24; 213 13; 225 60; 227 120; 
 244 11; 253 27; 269 18; 298 18; 299 290; 
 300 72; 301 33; 314 16; 341 65; 342 23; 
 343 12; 346 18; 356 117; 357 1000; 358 299; 
 359 135; 360 19; 

Name: M000000_A212004-101-xxx_NA_736728,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 736728,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A212004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A212004-101-xxx_
Synon: MST SEL MASS: 245|257|292|347|551
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3491ea4b-3c62-4d3b-9840-ba30b42c77af.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1783
Num Peaks: 84
 83 45; 101 10; 102 19; 103 28; 113 5; 
 127 5; 129 57; 130 7; 131 29; 133 56; 
 134 8; 143 33; 150 4; 161 4; 163 22; 
 169 11; 181 9; 185 5; 189 37; 191 51; 
 192 6; 197 6; 203 8; 204 59; 217 93; 
 218 30; 219 57; 220 13; 221 46; 222 9; 
 231 7; 243 7; 245 1000; 246 200; 247 88; 
 248 12; 257 235; 258 51; 259 27; 260 4; 
 269 6; 271 8; 277 25; 278 6; 292 182; 
 293 52; 294 26; 297 6; 305 138; 306 39; 
 307 19; 331 24; 332 5; 333 22; 334 6; 
 335 74; 336 19; 337 9; 343 7; 347 211; 
 348 64; 349 32; 350 6; 359 122; 360 38; 
 361 22; 379 6; 387 8; 389 5; 393 4; 
 394 8; 405 7; 407 7; 433 38; 434 12; 
 435 6; 437 17; 438 6; 449 5; 461 10; 
 462 4; 551 14; 552 6; 553 4; 

Name: M000700_A212005-101-xxx_NA_668728,75_PRED_MDN35_FAME_Glucoheptose (1MEOX) (6TMS) MP
Synon: MST N: Glucoheptose (1MEOX) (6TMS) MP
Synon: RI: 668728,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A212005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A212005-101-xxx_
Synon: MST SEL MASS: 160|191|217|259|331
Synon: METB: M000700_D-, 2R,3R,4S,5R,6R-_preferred
Synon: METB N: D-Glucoheptose
Synon: METB N: D-Glycero-D-gulo-heptose
Synon: METB N: D-Glycero-D-Gulo-heptose
Synon: METB N: Glucoheptose
Synon: METB N: Glycero-gulo-heptose
Synon: METB CAS: 3146-50-7
Synon: METB InChI: InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,3-7,9-14H,2H2/t3-,4+,5-,6+,7+/m0/s1
Synon: METB InChIKey: YPZMPEPLWKRVLD-PJEQPVAWSA-N
Synon: METB CLASS: Sugar (Heptose, aldose)
Synon: METB: M000700_DL-_correct
Synon: METB N: D-Glucoheptose
Synon: METB N: D-Glycero-D-gulo-heptose
Synon: METB N: D-Glycero-D-Gulo-heptose
Synon: METB N: Glucoheptose
Synon: METB N: Glycero-gulo-heptose
Synon: METB InChI: InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,3-7,9-14H,2H2
Synon: METB InChIKey: YPZMPEPLWKRVLD-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Heptose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/04ddee98-a487-40f5-ad59-dc31759ffcce.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H65NO7Si6
MW: 672,310
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1784
Num Peaks: 250
 70 14; 71 6; 72 75; 76 12; 81 4; 
 82 23; 83 17; 85 18; 86 18; 87 162; 
 88 30; 89 234; 90 20; 91 10; 92 2; 
 94 3; 95 7; 96 6; 97 171; 98 20; 
 99 15; 100 51; 101 64; 102 49; 103 829; 
 104 86; 105 156; 106 15; 107 7; 108 1; 
 109 4; 110 17; 111 11; 112 9; 113 17; 
 114 52; 115 36; 116 34; 117 313; 118 36; 
 119 31; 120 4; 121 4; 122 2; 123 3; 
 124 2; 125 6; 126 7; 127 22; 128 17; 
 129 230; 130 72; 131 108; 132 19; 133 262; 
 134 39; 135 25; 136 4; 137 3; 138 1; 
 139 6; 140 7; 141 11; 142 22; 143 81; 
 144 14; 145 31; 146 7; 150 15; 151 7; 
 152 3; 154 5; 155 7; 156 7; 157 86; 
 158 33; 159 16; 160 1000; 161 151; 162 52; 
 163 37; 164 7; 165 5; 166 2; 167 2; 
 168 6; 169 83; 170 17; 171 10; 172 12; 
 173 19; 174 8; 175 24; 176 7; 177 11; 
 178 3; 179 2; 180 3; 181 3; 182 8; 
 183 3; 184 4; 185 5; 186 8; 187 7; 
 188 6; 189 114; 190 46; 191 476; 192 95; 
 193 44; 194 7; 195 3; 196 1; 197 2; 
 198 11; 199 4; 200 7; 201 9; 202 4; 
 203 16; 204 143; 205 292; 206 72; 207 39; 
 208 12; 209 5; 214 19; 215 15; 216 47; 
 217 643; 218 147; 219 69; 220 10; 221 33; 
 222 7; 223 6; 227 7; 228 10; 229 23; 
 230 13; 231 51; 232 26; 233 16; 234 13; 
 235 4; 236 3; 237 2; 239 2; 240 5; 
 241 4; 242 6; 243 14; 244 12; 245 7; 
 246 18; 247 6; 248 4; 249 3; 250 2; 
 251 2; 252 2; 253 2; 254 3; 255 4; 
 256 12; 257 7; 258 5; 259 107; 260 29; 
 261 12; 262 50; 263 13; 264 7; 265 5; 
 266 4; 268 2; 271 3; 272 7; 273 2; 
 274 31; 275 7; 276 5; 277 35; 278 15; 
 279 7; 280 3; 281 5; 282 3; 286 3; 
 288 4; 291 25; 292 7; 293 7; 303 2; 
 304 4; 305 61; 306 25; 307 151; 308 48; 
 309 23; 310 5; 312 10; 313 2; 314 1; 
 316 2; 317 3; 318 6; 319 103; 320 35; 
 321 17; 322 4; 329 3; 330 9; 331 153; 
 332 54; 333 26; 334 7; 335 5; 336 4; 
 343 3; 344 4; 345 6; 346 6; 347 4; 
 348 3; 349 3; 362 2; 363 3; 364 26; 
 365 9; 366 5; 370 2; 371 4; 376 22; 
 377 11; 378 6; 393 2; 402 1; 420 3; 
 421 47; 422 20; 423 10; 424 2; 465 4; 
 466 31; 467 14; 468 6; 478 4; 568 3; 

Name: M000870_A212009-101-xxx_NA_740730,81_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 740730,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A212009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A212009-101-xxx_
Synon: MST SEL MASS: 221|295|341|369|207
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c1cb070a-91e1-4398-91ed-2d3e229ebc92.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1785
Num Peaks: 88
 72 3; 76 3; 85 8; 87 17; 89 14; 
 96 8; 103 17; 105 3; 115 3; 117 31; 
 118 3; 119 6; 131 45; 132 8; 133 59; 
 134 8; 135 3; 145 25; 150 6; 161 3; 
 163 20; 165 3; 177 3; 189 6; 191 34; 
 192 6; 193 11; 205 37; 206 8; 207 377; 
 208 76; 209 42; 210 3; 219 3; 221 1000; 
 222 231; 223 130; 224 17; 225 6; 237 14; 
 238 3; 249 14; 250 3; 251 8; 263 3; 
 265 37; 266 6; 267 51; 268 8; 269 6; 
 279 20; 280 3; 281 239; 282 65; 283 42; 
 284 6; 295 338; 296 101; 297 62; 298 11; 
 299 3; 312 3; 323 3; 325 23; 326 6; 
 327 23; 328 3; 339 6; 341 42; 342 14; 
 343 8; 355 51; 356 17; 357 8; 358 3; 
 359 3; 369 146; 370 56; 371 34; 372 8; 
 373 3; 399 3; 401 11; 402 3; 415 6; 
 429 8; 430 3; 443 3; 

Name: M000716_A212010-101-xxx_NA_741695,31_PRED_MDN35_FAME_Octadecatrienoic acid methylester, 9,12,15-(Z,Z,Z)-, n-
Synon: MST N: Octadecatrienoic acid methylester, 9,12,15-(Z,Z,Z)-, n-
Synon: RI: 741695,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A212010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A212010-101-xxx_
Synon: MST SEL MASS: 292|236|79|95|108
Synon: METB: M000716_n-_preferred
Synon: METB N: Linolenic acid methyl ester
Synon: METB N: Octadecatrienoic acid methylester, 9,12,15-(Z,Z,Z)-
Synon: METB N: Octadecatrienoic acid methylester, 9,12,15-(Z,Z,Z)-, n-
Synon: METB CAS: 301-00-8
Synon: METB InChI: InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-
Synon: METB InChIKey: DVWSXZIHSUZZKJ-YSTUJMKBSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5f1b0676-8bdb-4469-8382-439b26ad6919.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H32O2
MW: 292,457
CAS#: 301-00-8
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1786
Num Peaks: 173
 70 11; 71 22; 72 6; 76 6; 77 252; 
 78 145; 79 1000; 80 299; 81 357; 82 46; 
 83 63; 84 15; 85 19; 86 11; 87 115; 
 88 21; 89 14; 90 12; 91 299; 92 70; 
 93 461; 94 240; 95 467; 96 64; 97 50; 
 98 12; 99 19; 100 10; 101 35; 102 11; 
 103 15; 104 14; 105 99; 106 42; 107 225; 
 108 392; 109 128; 110 22; 111 22; 112 8; 
 113 10; 114 5; 115 35; 116 10; 117 37; 
 118 11; 119 56; 120 29; 121 188; 122 125; 
 123 49; 124 9; 125 12; 126 5; 127 9; 
 128 6; 129 28; 130 6; 131 40; 132 9; 
 133 34; 134 17; 135 142; 136 105; 137 20; 
 138 4; 139 6; 140 6; 141 10; 142 2; 
 143 19; 144 5; 145 16; 146 6; 150 57; 
 151 12; 152 1; 153 4; 154 6; 155 4; 
 156 1; 157 9; 158 4; 159 9; 160 5; 
 161 18; 162 12; 163 41; 164 30; 165 7; 
 166 1; 167 4; 168 7; 169 2; 170 1; 
 171 8; 172 3; 173 38; 174 9; 175 20; 
 176 6; 177 13; 178 14; 179 4; 180 1; 
 181 5; 182 4; 183 1; 184 1; 185 5; 
 186 3; 187 5; 188 2; 189 10; 190 4; 
 191 26; 192 12; 193 5; 194 2; 195 3; 
 196 4; 197 1; 198 1; 199 4; 200 2; 
 201 1; 202 1; 203 7; 204 5; 205 4; 
 206 4; 207 3; 208 3; 209 2; 210 4; 
 211 1; 212 1; 213 3; 214 1; 215 1; 
 216 1; 217 8; 218 4; 219 2; 221 3; 
 222 3; 223 13; 224 6; 225 1; 231 6; 
 232 3; 233 1; 235 5; 236 47; 237 11; 
 238 5; 239 1; 243 3; 244 2; 245 1; 
 249 9; 250 5; 251 3; 252 1; 260 2; 
 261 32; 262 7; 263 19; 264 5; 277 1; 
 292 59; 293 14; 294 1; 

Name: M000770_A212011-101-xxx_NA_716367,62_PRED_MDN35_FAME_Xylulose-5-phosphate (1MEOX) (5TMS) BP
Synon: MST N: Xylulose-5-phosphate (1MEOX) (5TMS) BP
Synon: RI: 716367,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A212011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A212011-101-xxx_
Synon: MST SEL MASS: 357|299|341|387|217
Synon: METB: M000770_DL-_correct
Synon: METB N: Xylulose-5-phosphate
Synon: METB CAS: 60802-29-1
Synon: METB KEGG: C00199
Synon: METB InChI: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)
Synon: METB InChIKey: FNZLKVNUWIIPSJ-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/712ebd6b-914d-4efa-b85b-ce091267872f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H54NO8PSi5
MW: 620,057
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1787
Num Peaks: 200
 70 4; 71 4; 76 4; 77 3; 82 3; 
 84 23; 85 85; 86 7; 87 10; 89 273; 
 90 31; 91 27; 95 1; 96 14; 97 1; 
 98 4; 99 23; 100 21; 101 177; 103 297; 
 104 22; 105 44; 106 2; 107 16; 110 1; 
 111 2; 112 14; 113 28; 114 51; 115 31; 
 116 58; 117 99; 118 5; 119 15; 121 10; 
 125 2; 126 15; 127 6; 128 28; 129 149; 
 130 14; 131 106; 133 202; 134 20; 135 26; 
 136 2; 137 6; 140 5; 141 6; 142 18; 
 144 5; 145 9; 150 3; 151 11; 152 4; 
 153 2; 154 7; 155 3; 156 8; 157 4; 
 158 5; 159 7; 160 2; 161 39; 163 20; 
 164 1; 165 2; 166 2; 167 3; 170 4; 
 171 4; 172 11; 173 19; 175 11; 177 3; 
 179 2; 181 8; 182 2; 183 3; 184 7; 
 185 1; 186 4; 187 2; 188 4; 189 15; 
 191 30; 192 3; 193 10; 194 2; 195 19; 
 196 3; 197 5; 198 4; 199 1; 200 12; 
 201 7; 202 9; 203 4; 204 8; 205 22; 
 207 26; 208 5; 209 6; 211 105; 212 13; 
 213 8; 214 10; 215 4; 216 9; 217 45; 
 218 16; 219 15; 220 1; 221 4; 225 36; 
 226 6; 227 15; 229 5; 230 6; 231 3; 
 232 9; 240 17; 241 8; 243 13; 244 8; 
 245 2; 246 1; 247 5; 253 6; 254 1; 
 255 4; 256 16; 257 13; 260 5; 261 3; 
 267 1; 269 5; 272 1; 274 2; 283 8; 
 284 2; 285 12; 286 3; 287 3; 289 3; 
 290 4; 298 17; 299 270; 300 58; 301 37; 
 302 7; 303 2; 313 6; 314 7; 315 75; 
 316 18; 317 13; 318 3; 327 1; 328 13; 
 329 5; 330 7; 331 8; 333 3; 341 65; 
 342 15; 343 14; 344 2; 345 1; 346 19; 
 347 16; 348 7; 357 1000; 358 325; 359 156; 
 360 31; 361 9; 362 8; 363 2; 364 1; 
 369 1; 370 5; 371 3; 372 1; 373 13; 
 374 4; 375 2; 377 10; 382 5; 387 32; 
 388 15; 389 12; 390 4; 391 1; 408 2; 
 415 1; 429 5; 430 2; 431 1; 461 3; 

Name: M000769_A212012-101-xxx_NA_715032,12_TRUE_MDN35_FAME_Ribulose-5-phosphate (1MEOX) (5TMS) MP
Synon: MST N: Ribulose-5-phosphate (1MEOX) (5TMS) MP
Synon: RI: 715032,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A212012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A212012-101-xxx_
Synon: MST SEL MASS: 357|299|341|387|217
Synon: METB: M000769_D-_preferred
Synon: METB N: 5-O-phosphono-D-ribulose
Synon: METB N: D-erythro-pentos-2-ulose 5-(dihydrogen phosphate)
Synon: METB N: D-ribulose 5-phosphate
Synon: METB N: Ribulose-5-phosphate
Synon: METB CAS: 4151-19-3
Synon: METB KEGG: C00119
Synon: METB InChI: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1
Synon: METB InChIKey: FNZLKVNUWIIPSJ-UHNVWZDZSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000769_DL-_correct
Synon: METB N: 5-O-phosphono-D-ribulose
Synon: METB N: D-erythro-pentos-2-ulose 5-(dihydrogen phosphate)
Synon: METB N: D-ribulose 5-phosphate
Synon: METB N: Ribulose-5-phosphate
Synon: METB KEGG: C00199
Synon: METB InChI: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)
Synon: METB InChIKey: FNZLKVNUWIIPSJ-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/07f430d1-717a-4e56-9806-faf720092952.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H54NO8PSi5
MW: 620,057
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1788
Num Peaks: 256
 70 20; 71 15; 76 21; 77 33; 82 14; 
 84 104; 85 35; 86 15; 87 21; 88 22; 
 89 293; 90 27; 91 17; 92 4; 93 10; 
 94 10; 95 9; 96 10; 97 8; 98 16; 
 99 27; 100 42; 101 251; 102 34; 103 307; 
 104 32; 105 55; 106 9; 107 9; 108 3; 
 109 5; 110 6; 111 10; 112 9; 113 41; 
 114 92; 115 45; 116 88; 117 53; 118 9; 
 119 36; 120 7; 121 10; 123 6; 124 6; 
 125 6; 126 28; 127 15; 128 53; 129 199; 
 130 35; 131 67; 133 243; 134 33; 135 52; 
 136 6; 137 15; 138 6; 139 5; 140 13; 
 141 8; 142 29; 143 30; 144 9; 145 9; 
 146 4; 150 7; 151 21; 152 13; 153 6; 
 154 18; 155 7; 156 21; 157 10; 158 11; 
 159 6; 160 4; 161 4; 162 2; 163 18; 
 164 4; 165 7; 166 7; 167 11; 168 46; 
 169 13; 170 10; 171 5; 172 18; 173 30; 
 174 35; 175 8; 176 3; 177 8; 178 3; 
 179 6; 181 23; 182 7; 183 12; 184 15; 
 185 5; 186 9; 187 3; 188 7; 189 11; 
 190 3; 191 41; 192 8; 193 26; 194 5; 
 195 33; 196 6; 197 13; 198 21; 199 4; 
 200 12; 201 10; 202 10; 203 6; 204 9; 
 205 8; 206 3; 207 49; 208 10; 209 11; 
 210 6; 211 142; 212 24; 213 14; 214 22; 
 215 10; 216 17; 217 100; 218 28; 219 11; 
 220 2; 221 7; 222 2; 223 2; 224 2; 
 225 55; 226 13; 227 26; 228 27; 229 9; 
 230 14; 231 8; 232 5; 233 2; 237 2; 
 240 12; 241 11; 242 29; 243 15; 244 14; 
 245 4; 246 3; 247 2; 251 1; 253 15; 
 254 4; 255 6; 256 28; 257 28; 258 16; 
 259 7; 260 4; 261 3; 262 28; 263 9; 
 264 3; 267 2; 269 10; 270 4; 271 2; 
 272 4; 273 2; 274 3; 281 2; 283 11; 
 284 4; 285 15; 286 4; 287 4; 288 16; 
 289 4; 290 4; 291 2; 299 272; 300 74; 
 301 40; 302 9; 303 2; 313 7; 314 9; 
 315 91; 316 27; 317 17; 318 4; 319 2; 
 326 1; 327 2; 328 13; 329 4; 330 6; 
 331 18; 332 12; 333 5; 334 2; 340 6; 
 341 63; 342 24; 343 12; 344 3; 345 3; 
 346 9; 347 16; 348 7; 349 4; 350 3; 
 355 6; 357 1000; 358 284; 359 147; 360 29; 
 361 8; 362 22; 363 7; 364 3; 369 2; 
 370 3; 371 4; 372 2; 373 10; 374 3; 
 375 2; 377 2; 378 31; 379 10; 380 6; 
 381 2; 387 48; 388 18; 389 15; 390 4; 
 391 2; 408 3; 409 1; 415 1; 429 5; 
 430 2; 431 1; 442 1; 461 1; 482 2; 
 574 1; 

Name: M000703_A212013-101-xxx_NA_647067,94_TRUE_MDN35_FAME_Sedoheptulose, 2,7-anhydro-, beta- (4TMS)
Synon: MST N: Sedoheptulose, 2,7-anhydro-, beta- (4TMS)
Synon: RI: 647067,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A212013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A212013-101-xxx_
Synon: MST SEL MASS: 204|217|333|375|317
Synon: METB: M000703_DL-_correct
Synon: METB N: 2,7-Anhydro-beta-D-altro-heptulopyranose
Synon: METB N: Altro-hept-2-ulose
Synon: METB N: D-1,3,4,5,6,7-Hexahydroxy-heptan-2-one
Synon: METB N: Sedoheptulosan
Synon: METB N: Sedoheptulosan|2,7-anhydro-ß-D-altro-heptulopyranose|monohydrat
Synon: METB N: Sedoheptulose
Synon: METB InChI: InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2
Synon: METB InChIKey: HSNZZMHEPUFJNZ-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Heptose, ketose)
Synon: METB: M000703_3S,4R,5R,6R,-_preferred
Synon: METB N: 2,7-Anhydro-beta-D-altro-heptulopyranose
Synon: METB N: Altro-hept-2-ulose
Synon: METB N: D-1,3,4,5,6,7-Hexahydroxy-heptan-2-one
Synon: METB N: Sedoheptulosan
Synon: METB N: Sedoheptulosan|2,7-anhydro-ß-D-altro-heptulopyranose|monohydrat
Synon: METB N: Sedoheptulose
Synon: METB CAS: 469-90-9
Synon: METB KEGG: C02076
Synon: METB InChI: InChI=1S/C7H12O6.H2O/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7;/h3-6,8-11H,1-2H2;1H2/t3-,4-,5-,6+,7-;/m1./s1
Synon: METB InChIKey: TXADMKCMMLBFTL-CQJQEINESA-N
Synon: METB CLASS: Sugar (Heptose, ketose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4f8b0e45-6504-4116-88c5-a05aceb23a33.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H44O6Si4
MW: 480,891
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1789
Num Peaks: 300
 70 10; 71 15; 72 48; 76 17; 77 15; 
 80 1; 81 109; 82 8; 83 8; 84 2; 
 85 18; 86 4; 87 16; 88 11; 89 27; 
 90 3; 91 3; 92 1; 93 2; 94 2; 
 95 6; 96 2; 97 20; 98 4; 99 26; 
 100 4; 101 76; 102 15; 103 193; 104 20; 
 105 19; 106 2; 107 1; 108 1; 109 6; 
 110 1; 111 20; 112 3; 113 25; 114 4; 
 115 29; 116 45; 117 85; 118 11; 119 23; 
 120 3; 121 4; 122 1; 123 1; 124 1; 
 125 6; 126 2; 127 16; 128 4; 129 270; 
 130 36; 131 81; 132 13; 133 178; 134 26; 
 135 22; 136 3; 137 3; 138 1; 139 4; 
 140 2; 141 13; 142 51; 143 126; 144 19; 
 145 32; 146 5; 150 11; 151 10; 152 6; 
 153 8; 154 6; 155 34; 156 7; 157 23; 
 158 5; 159 9; 160 2; 161 9; 162 2; 
 163 10; 164 2; 165 2; 166 1; 167 12; 
 168 4; 169 30; 170 13; 171 33; 172 5; 
 173 7; 174 1; 175 10; 176 2; 177 12; 
 178 2; 179 2; 180 1; 181 1; 182 1; 
 183 13; 184 2; 185 6; 186 2; 187 8; 
 188 2; 189 125; 190 36; 191 146; 192 27; 
 193 14; 194 2; 195 6; 196 2; 197 3; 
 198 2; 199 3; 200 2; 201 4; 202 1; 
 203 14; 204 1000; 205 223; 206 102; 207 22; 
 208 4; 209 2; 210 1; 211 5; 212 2; 
 213 2; 214 1; 215 10; 216 6; 217 501; 
 218 112; 219 51; 220 8; 221 18; 222 5; 
 223 3; 224 1; 225 1; 226 1; 227 2; 
 228 1; 229 11; 230 6; 231 16; 232 4; 
 233 3; 234 1; 235 1; 236 1; 237 1; 
 238 0; 239 3; 240 1; 241 4; 242 23; 
 243 83; 244 24; 245 13; 246 3; 247 2; 
 248 1; 249 1; 250 0; 251 0; 252 0; 
 253 0; 255 7; 256 2; 257 17; 258 5; 
 259 23; 260 8; 261 13; 262 3; 263 6; 
 264 2; 265 2; 266 1; 267 1; 268 0; 
 269 2; 270 1; 271 3; 272 2; 273 2; 
 274 1; 275 1; 276 1; 277 1; 278 1; 
 279 1; 280 1; 281 0; 283 3; 284 1; 
 285 12; 286 3; 287 9; 288 2; 289 2; 
 290 1; 291 5; 292 2; 293 7; 294 2; 
 295 1; 296 0; 300 0; 301 2; 302 1; 
 303 2; 304 2; 305 7; 306 3; 307 2; 
 308 0; 309 0; 315 0; 316 1; 317 36; 
 318 12; 319 7; 320 2; 321 1; 322 0; 
 323 0; 324 0; 325 0; 326 0; 327 0; 
 329 1; 330 1; 331 10; 332 54; 333 72; 
 334 27; 335 11; 336 3; 337 1; 338 0; 
 339 0; 340 0; 343 0; 344 0; 345 2; 
 346 1; 347 2; 348 1; 349 4; 350 2; 
 351 1; 352 0; 353 0; 354 0; 356 0; 
 357 1; 358 0; 359 2; 360 1; 361 0; 
 363 0; 365 0; 367 0; 373 0; 374 1; 
 375 19; 376 7; 377 4; 378 1; 379 1; 
 380 0; 381 0; 389 0; 390 0; 391 0; 
 392 0; 405 0; 406 0; 407 0; 419 0; 
 420 0; 435 0; 436 0; 465 1; 466 0; 
 467 0; 479 0; 480 1; 481 1; 482 0; 

Name: M001047_A212014-101-xxx_NA_824543,5_TRUE_MDN35_FAME_Fluoranthene
Synon: MST N: Fluoranthene
Synon: RI: 824543,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A212014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A212014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001047_NA_correct
Synon: METB N: B000368
Synon: METB N: benzo[jk]fluorene
Synon: METB N: fluoranthene
Synon: METB N: Fluoranthene
Synon: METB CAS: 206-44-0
Synon: METB KEGG: C19425
Synon: METB InChI: InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H
Synon: METB InChIKey: GVEPBJHOBDJJJI-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1d41162b-880b-494f-9960-6eeac8e4eee3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H10
MW: 202,251
CAS#: 206-44-0
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1790
Num Peaks: 102
 72 1; 76 22; 77 9; 78 1; 79 1; 
 80 0; 81 1; 82 0; 84 3; 85 20; 
 86 48; 87 122; 88 176; 89 7; 90 0; 
 91 0; 92 0; 93 1; 94 0; 95 0; 
 96 1; 97 6; 98 59; 99 79; 100 224; 
 101 251; 102 8; 103 0; 104 0; 108 1; 
 109 9; 110 24; 111 21; 112 3; 113 5; 
 114 1; 115 1; 120 2; 121 4; 122 23; 
 123 15; 124 7; 125 5; 126 11; 127 2; 
 128 0; 132 2; 133 3; 134 7; 135 8; 
 136 1; 137 4; 138 1; 139 2; 144 0; 
 145 1; 146 5; 150 49; 151 22; 152 20; 
 153 2; 154 0; 156 0; 157 0; 158 1; 
 159 1; 161 5; 162 6; 163 10; 164 2; 
 165 0; 168 0; 169 0; 170 1; 171 0; 
 172 1; 173 7; 174 48; 175 30; 176 27; 
 177 4; 178 0; 185 0; 186 1; 187 2; 
 188 0; 196 1; 197 6; 198 37; 199 58; 
 200 246; 201 194; 202 1000; 203 182; 204 17; 
 205 2; 206 0; 219 0; 220 0; 230 0; 
 232 0; 563 0; 

Name: M000000_A212017-101-xxx_NA_743310,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 743310,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A212017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A212017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e2e412a3-fbbd-46e8-a363-b6936a1af6a3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1791
Num Peaks: 277
 70 8; 71 16; 72 41; 76 15; 77 40; 
 78 18; 79 12; 80 1; 81 5; 82 4; 
 83 23; 84 5; 85 12; 87 5; 88 2; 
 89 35; 90 16; 91 41; 92 5; 93 36; 
 94 4; 95 18; 96 22; 97 10; 98 1; 
 99 10; 100 2; 101 1; 102 4; 103 20; 
 104 10; 105 51; 106 46; 107 24; 108 19; 
 109 14; 110 6; 111 6; 112 2; 113 5; 
 114 0; 115 16; 117 12; 118 19; 119 41; 
 120 16; 121 70; 122 10; 123 8; 125 5; 
 126 2; 127 2; 128 2; 130 1; 131 30; 
 132 10; 133 106; 134 29; 135 44; 136 10; 
 137 12; 138 2; 139 0; 140 1; 141 5; 
 142 0; 143 8; 145 8; 146 6; 150 19; 
 151 19; 152 23; 153 7; 154 2; 155 3; 
 156 0; 157 3; 158 4; 159 4; 161 10; 
 162 6; 163 29; 164 41; 165 15; 166 5; 
 167 9; 169 0; 170 3; 171 0; 175 20; 
 176 3; 177 145; 178 38; 179 47; 180 29; 
 181 10; 182 3; 183 1; 188 1; 189 2; 
 190 2; 191 25; 192 12; 193 30; 194 11; 
 195 17; 196 3; 197 2; 198 0; 199 2; 
 203 1; 205 7; 206 8; 207 48; 208 134; 
 209 32; 210 9; 211 5; 212 0; 214 0; 
 219 5; 220 3; 221 29; 222 24; 223 55; 
 224 17; 225 7; 226 1; 233 3; 234 1; 
 235 15; 236 9; 237 16; 238 9; 240 0; 
 241 0; 247 1; 248 0; 249 19; 250 8; 
 251 1000; 252 185; 253 71; 254 8; 255 1; 
 256 0; 259 0; 261 0; 263 5; 264 4; 
 265 40; 266 21; 267 15; 268 4; 269 2; 
 270 0; 277 1; 278 1; 279 6; 280 6; 
 281 117; 282 34; 283 14; 284 3; 285 0; 
 289 0; 291 4; 292 2; 293 9; 294 3; 
 295 13; 296 6; 297 2; 298 0; 299 0; 
 305 0; 306 5; 307 6; 308 4; 309 59; 
 310 20; 311 11; 312 3; 313 1; 314 0; 
 318 0; 320 0; 321 9; 322 3; 323 25; 
 324 9; 325 54; 326 13; 327 7; 328 1; 
 329 1; 330 0; 334 0; 335 0; 336 0; 
 337 1; 338 2; 339 18; 340 7; 341 6; 
 342 2; 344 1; 345 1; 348 0; 349 0; 
 350 0; 351 0; 352 1; 353 1; 354 1; 
 355 3; 356 2; 357 1; 358 0; 365 3; 
 366 2; 367 4; 368 2; 369 7; 370 4; 
 371 2; 372 1; 373 0; 374 0; 379 1; 
 380 2; 381 1; 382 1; 383 6; 384 3; 
 385 1; 388 0; 395 2; 396 1; 397 2; 
 398 0; 404 0; 405 0; 408 0; 409 0; 
 411 2; 412 41; 413 452; 414 179; 415 87; 
 416 23; 417 6; 418 1; 419 0; 420 0; 
 427 1; 428 1; 429 0; 434 0; 435 0; 
 443 0; 447 0; 458 0; 462 0; 483 0; 
 486 0; 508 0; 528 0; 532 0; 544 0; 
 549 0; 560 0; 565 0; 585 0; 588 0; 
 589 0; 592 0; 

Name: M000000_A212018-101-xxx_NA_739662,81_PRED_MDN35_FAME_2-Hydroxyhexadecanoic_acid_1MeO_1TMS
Synon: MST N: 2-Hydroxyhexadecanoic_acid_1MeO_1TMS
Synon: RI: 739662,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A212018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A212018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bc32a3aa-88f3-4a98-aa9e-c967fd742b23.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1792
Num Peaks: 94
 71 23; 72 11; 76 8; 77 6; 80 3; 
 81 31; 82 7; 87 8; 88 5; 89 482; 
 90 40; 91 38; 92 2; 93 6; 95 29; 
 97 67; 100 3; 101 47; 102 5; 103 50; 
 104 6; 105 72; 106 6; 107 32; 109 13; 
 111 23; 113 9; 114 5; 115 17; 116 13; 
 117 54; 118 5; 119 47; 120 4; 121 8; 
 123 7; 128 3; 129 32; 130 43; 131 212; 
 132 21; 133 253; 134 26; 135 12; 136 2; 
 137 4; 143 58; 144 9; 145 15; 146 15; 
 157 8; 159 212; 160 25; 161 11; 171 11; 
 172 3; 173 11; 175 1000; 176 126; 177 46; 
 178 4; 185 6; 187 3; 192 2; 194 6; 
 201 4; 215 3; 219 3; 236 5; 237 4; 
 243 3; 253 4; 255 1; 257 3; 268 6; 
 269 4; 271 5; 283 2; 285 88; 286 22; 
 287 5; 298 10; 301 15; 302 3; 311 45; 
 312 11; 313 3; 327 20; 328 6; 329 2; 
 343 878; 344 226; 345 65; 346 9; 

Name: M000000_A213001-101-xxx_NA_742201,5_PRED_MDN35_FAME_NA213001
Synon: MST N: NA213001
Synon: RI: 742201,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A213001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A213001-101-xxx_
Synon: MST SEL MASS: 319|205|157|262|229
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2395861c-e5f9-4278-abed-474743154c45.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1795
Num Peaks: 83
 70 59; 71 231; 72 94; 79 297; 82 67; 
 83 160; 84 162; 85 175; 86 27; 89 259; 
 90 32; 97 86; 99 78; 100 97; 101 87; 
 102 29; 103 833; 104 97; 105 105; 110 21; 
 111 51; 112 24; 113 65; 114 100; 115 35; 
 116 27; 117 366; 118 43; 119 59; 127 48; 
 128 21; 129 406; 130 119; 131 131; 133 298; 
 134 46; 142 46; 143 69; 144 23; 155 53; 
 156 21; 157 375; 158 70; 159 28; 163 47; 
 169 26; 170 27; 172 35; 173 50; 175 29; 
 177 23; 184 21; 187 22; 189 152; 190 48; 
 191 97; 201 27; 202 28; 204 233; 205 781; 
 206 159; 207 92; 217 572; 218 109; 219 55; 
 220 21; 221 70; 229 120; 230 46; 231 37; 
 262 174; 263 53; 277 25; 291 32; 305 35; 
 307 28; 318 32; 319 1000; 320 298; 321 145; 
 322 30; 333 18; 364 18; 

Name: M000022_A213002-101-xxx_NA_741724,62_PRED_MDN35_FAME_Cystathionine (2TMS)
Synon: MST N: Cystathionine (2TMS)
Synon: RI: 741724,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A213002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A213002-101-xxx_
Synon: MST SEL MASS: 88|104|206|366|194
Synon: METB: M000022_L-_preferred
Synon: METB N: (2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid
Synon: METB N: (R)-S-(2-Amino-2-carboxyethyl)-L-homocysteine
Synon: METB N: [R]- S- [- Amino- 2- carboxyethyl]- L- Homocysteine
Synon: METB N: 2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid
Synon: METB N: cystathionine
Synon: METB N: Cystathionine
Synon: METB N: Cystathionine, a mixture of 4 stereoisomers; L-, D-, L-allo- and D-allo-cystathionine
Synon: METB N: DL,DL-allo-Cystathionine
Synon: METB N: DL-Allocystathionine
Synon: METB N: DL-Cystathionine
Synon: METB N: L(+)-Cystathionine
Synon: METB N: L-(+)-Cystathionine
Synon: METB N: L-cystathionine
Synon: METB N: L-Cystathionine
Synon: METB N: S-(2-amino-2-carboxyethyl)homocysteine
Synon: METB N: S-(beta-amino-beta-carboxyethyl)homocysteine
Synon: METB CAS: 56-88-2
Synon: METB KEGG: C00542
Synon: METB MAPMAN: Cystathionine
Synon: METB InChI: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
Synon: METB InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000022_DL-_correct
Synon: METB N: (2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid
Synon: METB N: (R)-S-(2-Amino-2-carboxyethyl)-L-homocysteine
Synon: METB N: [R]- S- [- Amino- 2- carboxyethyl]- L- Homocysteine
Synon: METB N: 2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid
Synon: METB N: cystathionine
Synon: METB N: Cystathionine
Synon: METB N: Cystathionine, a mixture of 4 stereoisomers; L-, D-, L-allo- and D-allo-cystathionine
Synon: METB N: DL,DL-allo-Cystathionine
Synon: METB N: DL-Allocystathionine
Synon: METB N: DL-Cystathionine
Synon: METB N: L(+)-Cystathionine
Synon: METB N: L-(+)-Cystathionine
Synon: METB N: L-cystathionine
Synon: METB N: L-Cystathionine
Synon: METB N: S-(2-amino-2-carboxyethyl)homocysteine
Synon: METB N: S-(beta-amino-beta-carboxyethyl)homocysteine
Synon: METB CAS: 535-34-2
Synon: METB KEGG: C00542
Synon: METB MAPMAN: Cystathionine
Synon: METB InChI: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
Synon: METB InChIKey: ILRYLPWNYFXEMH-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5dff153c-759b-434a-9345-51235cffdf31.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C13H30N2O4SSi2
MW: 366,626
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1796
Num Peaks: 84
 70 9; 71 3; 72 14; 76 312; 77 34; 
 79 1; 83 88; 84 2; 85 33; 86 39; 
 87 116; 88 1000; 89 72; 90 274; 91 27; 
 92 10; 100 26; 102 261; 103 89; 104 674; 
 105 17; 106 9; 114 17; 116 67; 117 59; 
 118 12; 128 14; 129 35; 130 149; 131 209; 
 132 19; 133 3; 144 38; 145 8; 146 175; 
 160 14; 161 23; 165 1; 172 1; 173 18; 
 174 1; 176 1; 177 13; 190 176; 191 3; 
 192 3; 194 155; 195 3; 196 3; 197 2; 
 202 5; 204 3; 206 170; 207 39; 216 1; 
 220 113; 221 50; 222 6; 226 1; 232 36; 
 233 6; 235 1; 246 1; 274 3; 285 1; 
 305 1; 307 1; 361 3; 366 1; 402 1; 
 424 2; 442 2; 448 1; 450 1; 452 3; 
 484 1; 492 1; 514 2; 520 1; 532 1; 
 533 3; 559 1; 570 1; 593 2; 

Name: M000000_A213003-101-xxx_NA_740646,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 740646,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A213003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A213003-101-xxx_
Synon: MST SEL MASS: 174|117|86|217|290
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/515e573d-75cc-4504-9a50-eb4561786210.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1797
Num Peaks: 48
 72 18; 77 7; 86 117; 89 9; 96 5; 
 100 38; 102 20; 103 20; 104 14; 114 9; 
 115 9; 117 58; 128 12; 130 23; 131 27; 
 133 29; 139 7; 143 13; 161 8; 172 13; 
 174 1000; 175 189; 176 68; 177 6; 178 7; 
 188 8; 189 19; 204 17; 205 21; 207 5; 
 216 7; 217 26; 218 9; 248 4; 259 9; 
 288 5; 290 17; 291 12; 299 6; 304 9; 
 307 10; 344 5; 355 5; 396 6; 443 5; 
 475 4; 591 4; 599 3; 

Name: M000549_A213005-101-xxx_NA_871736,5_PRED_MDN35_FAME_Octadecanoic acid methyl ester (FAME MIX)
Synon: MST N: Octadecanoic acid methyl ester (FAME MIX)
Synon: RI: 871736,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A213005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A213005-101-xxx_
Synon: MST SEL MASS: 298|255|74|87|143
Synon: METB: M000549_n-_preferred
Synon: METB N: C18acidMeO
Synon: METB N: Methyl octadecanoate
Synon: METB N: methyl stearate
Synon: METB N: Methyl stearate
Synon: METB N: Octadecanoic acid methyl ester
Synon: METB N: Octadecanoic acid methyl ester (FAME MIX)
Synon: METB N: Octadecanoic acid methyl ester, n-
Synon: METB N: Octadecanoic acid, methyl ester
Synon: METB N: stearic acid ME (C18)
Synon: METB N: Stearic acid methyl ester
Synon: METB N: Stearic acid, methyl ester
Synon: METB CAS: 112-61-8
Synon: METB InChI: InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3
Synon: METB InChIKey: HPEUJPJOZXNMSJ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6a62cf35-4d1c-47c0-8186-cab436c59c3f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H38O2
MW: 298,505
CAS#: 112-61-8
Comment: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1798
Num Peaks: 79
 70 41; 71 109; 72 8; 76 17; 77 6; 
 79 18; 80 4; 81 44; 82 17; 83 136; 
 84 50; 85 49; 86 5; 87 1000; 88 84; 
 89 6; 91 4; 93 13; 94 4; 95 33; 
 96 14; 97 102; 98 40; 99 13; 100 4; 
 101 100; 102 10; 107 9; 108 2; 109 16; 
 110 7; 111 35; 112 9; 113 6; 114 1; 
 115 31; 116 13; 121 11; 123 8; 124 3; 
 125 17; 126 3; 127 2; 129 87; 130 23; 
 135 8; 137 4; 138 2; 139 7; 143 234; 
 144 24; 145 2; 151 1; 153 3; 157 40; 
 158 5; 163 2; 167 2; 171 20; 172 4; 
 185 43; 186 9; 199 98; 200 14; 213 37; 
 214 5; 222 1; 227 13; 228 2; 241 26; 
 242 4; 255 99; 256 17; 267 31; 268 5; 
 269 17; 270 3; 298 71; 299 13; 

Name: M000360_A213006-101-xxx_NA_744876_PRED_MDN35_FAME_Calystegine B2 (5TMS)
Synon: MST N: Calystegine B2 (5TMS)
Synon: RI: 744876
Synon: RI MDN35 FAME: PRED
Synon: MST: A213006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A213006-101-xxx_
Synon: MST SEL MASS: 229|331|446|520|316
Synon: METB: M000360_NA_preferred
Synon: METB N: (+)-calystegine B2
Synon: METB N: (1R,2S,3R,4S,5R)-1234-tetrahydroxynortropane
Synon: METB N: (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetraol
Synon: METB N: Calystegine B2
Synon: METB N: CALYSTEGINE B2
Synon: METB CAS: 127414-85-1
Synon: METB KEGG: C10851
Synon: METB MAPMAN: Calystegine B2
Synon: METB InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
Synon: METB InChIKey: FXFBVZOJVHCEDO-IBISWUOJSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1db2a60a-117e-44a1-ad95-dd1dfb2aa3ab.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H53NO4Si5
MW: 536,088
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1799
Num Peaks: 150
 70 20; 71 19; 72 32; 76 5; 80 18; 
 81 12; 85 13; 86 5; 89 4; 94 6; 
 99 15; 100 36; 101 10; 102 17; 103 29; 
 104 9; 105 5; 111 9; 112 14; 113 27; 
 114 6; 115 11; 116 4; 119 11; 122 7; 
 124 6; 125 6; 126 14; 127 8; 128 12; 
 129 46; 130 7; 131 53; 133 66; 134 8; 
 135 7; 139 5; 140 35; 141 28; 142 16; 
 143 14; 144 6; 150 6; 151 8; 152 34; 
 153 10; 154 27; 155 11; 156 53; 157 5; 
 158 5; 166 5; 167 7; 168 34; 169 24; 
 170 12; 172 6; 182 7; 183 2; 186 20; 
 187 8; 188 40; 189 47; 190 13; 191 11; 
 194 13; 198 2; 200 8; 203 13; 205 5; 
 207 7; 208 2; 212 3; 214 13; 215 5; 
 216 8; 217 31; 218 7; 221 23; 222 7; 
 226 5; 227 19; 228 466; 229 1000; 230 221; 
 231 79; 232 9; 240 11; 241 5; 242 38; 
 243 14; 244 6; 245 2; 253 2; 255 2; 
 256 3; 257 4; 258 13; 259 2; 260 2; 
 264 2; 266 3; 281 3; 284 16; 285 4; 
 286 2; 290 5; 291 9; 292 4; 302 13; 
 303 5; 304 3; 316 65; 317 23; 318 10; 
 322 2; 328 2; 330 14; 331 167; 332 60; 
 333 26; 334 5; 340 2; 351 2; 352 12; 
 353 6; 354 2; 356 5; 358 4; 362 2; 
 367 3; 432 7; 444 2; 445 2; 446 22; 
 447 12; 448 6; 452 2; 461 3; 463 2; 
 466 2; 493 2; 500 3; 520 6; 521 4; 
 534 3; 535 11; 536 8; 537 3; 551 2; 

Name: M000000_A213007-101-xxx_NA_742610,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 742610,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A213007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A213007-101-xxx_
Synon: MST SEL MASS: 252|373|553|333
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/199d2a4c-bc3b-4585-975e-f59b13d054b0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1800
Num Peaks: 31
 79 277; 83 170; 100 215; 103 320; 117 275; 
 129 124; 131 137; 133 275; 134 400; 143 137; 
 154 124; 155 124; 157 108; 185 108; 189 137; 
 191 183; 204 557; 205 213; 217 652; 218 137; 
 219 92; 221 92; 252 1000; 253 170; 259 137; 
 283 121; 305 92; 333 92; 373 151; 375 75; 
 553 151; 

Name: M000763_A213014-101-xxx_NA_746480,38_PRED_MDN35_FAME_Octadecen-1-ol, 9-(Z)- (1TMS)
Synon: MST N: Octadecen-1-ol, 9-(Z)- (1TMS)
Synon: RI: 746480,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A213014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A213014-101-xxx_
Synon: MST SEL MASS: 325|340|129|75|96
Synon: METB: M000763_(9Z)-_preferred
Synon: METB N: Octadecen-1-ol, 9-(Z)-
Synon: METB N: Oleyl alcohol
Synon: METB CAS: 143-28-2
Synon: METB MAPMAN: Oleyl alcohol
Synon: METB InChI: InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9-
Synon: METB InChIKey: ALSTYHKOOCGGFT-KTKRTIGZSA-N
Synon: METB CLASS: Alcohol (Mono, Primary)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c75fb944-f262-4272-a51b-b88c0689cdd3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H44OSi
MW: 340,660
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1801
Num Peaks: 128
 70 118; 71 68; 72 44; 76 221; 77 162; 
 78 26; 79 153; 80 97; 81 874; 82 1000; 
 83 435; 84 56; 85 76; 86 12; 87 71; 
 88 29; 89 268; 90 26; 91 397; 92 41; 
 93 68; 94 38; 95 674; 96 862; 97 341; 
 98 38; 99 106; 100 15; 101 241; 102 29; 
 103 459; 104 44; 105 24; 106 6; 107 21; 
 108 18; 109 329; 110 321; 111 124; 112 18; 
 113 53; 114 9; 115 132; 116 32; 117 18; 
 118 3; 121 18; 122 18; 123 191; 124 203; 
 125 53; 126 9; 127 47; 128 6; 129 379; 
 130 47; 131 21; 135 12; 136 12; 137 106; 
 138 115; 139 29; 140 6; 141 32; 142 6; 
 143 185; 144 24; 145 9; 150 3; 151 41; 
 152 53; 153 15; 154 6; 155 15; 156 3; 
 157 53; 158 9; 159 3; 165 18; 166 24; 
 167 9; 168 6; 169 12; 171 56; 172 12; 
 173 3; 179 9; 180 12; 181 6; 183 6; 
 185 103; 186 18; 187 6; 193 12; 194 15; 
 195 6; 197 3; 199 32; 200 6; 207 6; 
 208 6; 209 3; 211 3; 213 18; 214 3; 
 221 3; 222 12; 223 3; 227 18; 228 3; 
 241 18; 242 3; 249 15; 250 35; 251 6; 
 255 9; 269 12; 270 3; 283 6; 297 32; 
 298 15; 299 3; 325 103; 326 32; 327 9; 
 340 35; 341 12; 342 3; 

Name: M000332_A213015-101-xxx_NA_744876_PRED_MDN35_FAME_Calystegine B4 (5TMS)
Synon: MST N: Calystegine B4 (5TMS)
Synon: RI: 744876
Synon: RI MDN35 FAME: PRED
Synon: MST: A213015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A213015-101-xxx_
Synon: MST SEL MASS: 229|331|446|520|316
Synon: METB: M000332_NA_preferred
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetraol
Synon: METB N: Calystegine B4
Synon: METB KEGG: C10851
Synon: METB MAPMAN: Calystegine B4
Synon: METB InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5-,6+,7-/m1/s1
Synon: METB InChIKey: FXFBVZOJVHCEDO-XHQAPYKUSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bb79a583-9712-46b9-b1ed-c1ea9d2f9f3c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H53NO4Si5
MW: 536,088
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1802
Num Peaks: 43
 100 26; 103 90; 117 26; 129 51; 131 26; 
 133 51; 156 26; 157 13; 174 164; 175 26; 
 176 13; 188 26; 189 51; 191 13; 204 26; 
 205 64; 206 13; 217 51; 228 472; 229 1000; 
 230 254; 231 90; 232 13; 242 51; 243 13; 
 258 13; 291 13; 302 13; 316 103; 317 39; 
 318 13; 319 90; 320 26; 330 26; 331 293; 
 332 90; 333 39; 357 26; 364 13; 446 51; 
 447 13; 520 13; 535 13; 

Name: M001169_A213016-101-xxx_NA_819012,44_TRUE_MDN35_FAME_Flavone, 2,3-dihydro- (1MEOX) MP
Synon: MST N: Flavone, 2,3-dihydro- (1MEOX) MP
Synon: RI: 819012,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A213016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A213016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001169_NA_correct
Synon: METB N: 2,3-dihydro-2-phenyl-4H-1-benzopyran-4-one
Synon: METB N: 2,3-Dihydroflavone
Synon: METB N: 2-phenyl-2,3-dihydro-4H-chromen-4-one
Synon: METB N: 2-phenyl-4-chromanone
Synon: METB N: flavanone
Synon: METB N: Flavone, 2,3-dihydro-
Synon: METB KEGG: C00766
Synon: METB InChI: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
Synon: METB InChIKey: ZONYXWQDUYMKFB-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cb2ab056-de81-4e14-8537-11e9b58b21f9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H15NO2
MW: 253,296
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1803
Num Peaks: 178
 70 7; 71 7; 72 1; 76 222; 77 1000; 
 78 433; 79 41; 80 5; 81 12; 82 28; 
 83 20; 84 24; 85 7; 86 15; 87 80; 
 88 52; 89 195; 90 225; 91 411; 92 67; 
 93 36; 94 14; 95 17; 96 20; 97 48; 
 98 17; 99 9; 100 7; 101 48; 102 341; 
 103 922; 104 332; 105 94; 106 38; 107 7; 
 108 4; 109 4; 110 25; 111 46; 112 3; 
 113 12; 114 13; 115 77; 116 44; 117 26; 
 118 47; 119 72; 120 53; 121 941; 122 84; 
 123 7; 124 2; 125 4; 126 14; 127 19; 
 128 93; 129 26; 130 27; 131 21; 132 19; 
 133 8; 134 23; 135 5; 136 2; 137 3; 
 138 3; 139 24; 140 16; 141 6; 142 2; 
 143 10; 144 30; 145 48; 146 27; 150 12; 
 151 27; 152 65; 153 19; 154 13; 155 3; 
 156 1; 157 2; 158 1; 159 0; 160 4; 
 161 6; 162 40; 163 19; 164 19; 165 95; 
 166 36; 167 78; 168 15; 169 2; 170 1; 
 171 1; 172 0; 173 0; 174 2; 175 9; 
 176 163; 177 47; 178 75; 179 30; 180 17; 
 181 16; 182 4; 183 1; 184 0; 185 2; 
 186 1; 187 2; 188 3; 189 14; 190 22; 
 191 63; 192 86; 193 57; 194 85; 195 28; 
 196 5; 197 1; 198 0; 199 3; 200 1; 
 201 4; 202 15; 203 17; 204 35; 205 25; 
 206 15; 207 35; 208 8; 209 3; 210 2; 
 211 1; 212 1; 213 1; 214 1; 215 0; 
 216 0; 217 1; 218 5; 219 29; 220 564; 
 221 221; 222 479; 223 93; 224 11; 225 1; 
 226 0; 227 1; 228 0; 230 0; 233 0; 
 234 1; 235 1; 236 3; 237 3; 238 3; 
 239 1; 240 1; 241 1; 242 1; 243 0; 
 244 0; 250 0; 251 5; 252 333; 253 378; 
 254 68; 255 9; 256 1; 257 0; 267 0; 
 269 0; 270 0; 428 0; 

Name: M000764_A213017-101-xxx_NA_716704,06_TRUE_MDN35_FAME_Phytol (1TMS) BP
Synon: MST N: Phytol (1TMS) BP
Synon: RI: 716704,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A213017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A213017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000764_[R-[R*,R*-(Z)]]-_correct
Synon: METB N: Phytol
Synon: METB N: Phytol, Z-
Synon: METB KEGG: C01389
Synon: METB InChI: InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15-/t18-,19-/m1/s1
Synon: METB InChIKey: BOTWFXYSPFMFNR-QYLFUYDXSA-N
Synon: METB CLASS: Alcohol (Isoprenoid)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a576c46a-d335-4ff6-9458-2380ede4813c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H48OSi
MW: 368,713
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1804
Num Peaks: 204
 70 23; 71 55; 72 10; 76 39; 77 28; 
 78 2; 79 36; 80 33; 81 206; 82 90; 
 83 68; 84 11; 85 27; 86 3; 88 2; 
 89 11; 90 1; 91 12; 92 2; 93 14; 
 94 17; 95 120; 96 55; 97 61; 98 9; 
 99 14; 100 2; 101 23; 102 3; 103 44; 
 104 5; 105 3; 106 1; 107 7; 108 3; 
 109 43; 110 21; 111 35; 112 8; 113 18; 
 114 3; 115 5; 116 8; 117 10; 118 1; 
 119 1; 120 0; 121 4; 122 13; 123 151; 
 124 58; 125 16; 126 9; 127 19; 128 3; 
 129 10; 130 2; 131 2; 132 0; 133 0; 
 134 0; 135 1; 136 1; 137 8; 138 4; 
 139 2; 140 1; 141 6; 142 3; 143 1000; 
 144 147; 145 52; 146 4; 150 1; 151 8; 
 152 7; 153 3; 154 1; 155 4; 156 6; 
 157 21; 158 4; 159 1; 160 0; 161 0; 
 163 1; 164 1; 165 5; 166 1; 167 1; 
 168 1; 169 3; 170 1; 171 1; 172 0; 
 173 0; 177 0; 178 0; 179 4; 180 1; 
 181 1; 182 4; 183 1; 184 0; 185 4; 
 186 1; 187 0; 188 0; 189 0; 190 0; 
 191 0; 192 0; 193 3; 194 1; 195 0; 
 196 3; 197 1; 198 0; 199 0; 200 0; 
 201 0; 202 0; 205 0; 207 1; 208 1; 
 209 0; 210 0; 211 0; 212 0; 213 12; 
 214 2; 215 1; 216 0; 217 0; 219 0; 
 220 0; 221 0; 222 1; 223 0; 224 0; 
 225 0; 226 0; 227 0; 228 0; 229 0; 
 230 0; 231 0; 233 0; 234 0; 235 0; 
 236 1; 237 0; 238 0; 239 0; 240 0; 
 241 0; 242 0; 243 0; 244 0; 245 0; 
 248 0; 249 1; 250 1; 251 0; 252 0; 
 253 0; 254 0; 255 0; 256 0; 257 0; 
 258 0; 263 1; 264 0; 265 0; 267 0; 
 271 0; 276 0; 277 1; 278 6; 279 2; 
 280 0; 281 0; 283 0; 284 0; 285 0; 
 295 0; 297 0; 298 0; 299 0; 311 0; 
 325 0; 326 0; 335 0; 336 0; 337 0; 
 352 0; 353 3; 354 1; 355 0; 356 0; 
 367 0; 368 0; 369 0; 370 0; 

Name: M001048_A213018-101-xxx_NA_731954,69_TRUE_MDN35_FAME_Kynurenine (4TMS)
Synon: MST N: Kynurenine (4TMS)
Synon: RI: 731954,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A213018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A213018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001048_NA_correct
Synon: METB N: 2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
Synon: METB N: 3-(2-aminobenzoyl)-alanine
Synon: METB N: kynurenine
Synon: METB N: Kynurenine
Synon: METB KEGG: C00328
Synon: METB InChI: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)
Synon: METB InChIKey: YGPSJZOEDVAXAB-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/77c37dfe-8ae5-45a9-93cd-8a4ee370013c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H44N2O3Si4
MW: 496,939
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1805
Num Peaks: 136
 70 74; 71 33; 72 125; 76 107; 77 103; 
 78 45; 83 49; 84 62; 85 84; 87 19; 
 89 28; 91 37; 92 17; 93 39; 95 3; 
 96 5; 97 7; 99 20; 100 363; 101 113; 
 102 69; 103 119; 104 30; 105 25; 107 29; 
 111 12; 113 19; 115 80; 116 54; 117 80; 
 118 225; 119 51; 122 8; 125 11; 128 35; 
 130 191; 131 153; 132 98; 133 113; 134 99; 
 135 20; 136 15; 137 16; 140 5; 141 3; 
 142 38; 143 34; 144 10; 145 34; 146 221; 
 150 104; 151 39; 157 8; 158 16; 159 14; 
 160 99; 162 78; 163 12; 166 16; 170 23; 
 172 41; 173 12; 174 169; 175 46; 176 38; 
 177 9; 178 13; 179 16; 183 8; 184 16; 
 185 25; 187 10; 188 39; 189 16; 190 246; 
 191 66; 192 103; 195 12; 196 6; 199 9; 
 200 21; 201 74; 203 18; 204 28; 205 20; 
 206 7; 208 27; 210 6; 213 13; 214 15; 
 215 18; 216 64; 217 147; 218 1000; 219 216; 
 220 44; 221 21; 231 11; 232 35; 234 7; 
 245 15; 246 14; 248 13; 260 7; 263 9; 
 265 11; 271 7; 275 2; 277 19; 279 9; 
 280 41; 281 8; 285 3; 287 10; 288 13; 
 289 90; 290 623; 291 266; 292 105; 293 26; 
 294 14; 301 19; 305 14; 306 6; 307 15; 
 317 11; 318 10; 319 5; 342 7; 377 18; 
 378 37; 379 713; 380 334; 381 147; 392 14; 
 393 3; 

Name: M001046_A213019-101-xxx_NA_780606,69_TRUE_MDN35_FAME_Tyrosine, N-acetyl- (2TMS)
Synon: MST N: Tyrosine, N-acetyl- (2TMS)
Synon: RI: 780606,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A213019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A213019-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001046_NA_correct
Synon: METB N: (S)-2-Acetylamino-3-(4-hydroxy-phenyl)-propionic acid
Synon: METB N: Tyrosine, N-acetyl-
Synon: METB InChI: InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
Synon: METB InChIKey: CAHKINHBCWCHCF-JTQLQIEISA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/daf770d0-879c-405b-a61f-d7e9466beacc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C17H29NO4Si2
MW: 367,588
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1806
Num Peaks: 184
 70 8; 71 9; 72 19; 76 42; 77 62; 
 78 23; 79 18; 80 2; 81 2; 82 25; 
 83 6; 84 6; 85 12; 86 14; 88 6; 
 89 48; 90 45; 91 88; 92 10; 93 5; 
 94 1; 95 8; 96 2; 97 1; 98 1; 
 99 5; 100 9; 101 6; 102 16; 103 26; 
 104 16; 105 28; 106 5; 107 18; 108 2; 
 109 4; 110 1; 111 1; 112 2; 113 1; 
 114 3; 115 19; 116 81; 117 40; 118 30; 
 119 44; 120 6; 121 9; 122 1; 123 4; 
 124 1; 127 1; 128 4; 129 6; 130 40; 
 131 32; 132 24; 133 29; 134 10; 135 34; 
 136 5; 137 4; 139 6; 141 1; 142 8; 
 143 8; 144 7; 145 21; 146 40; 150 11; 
 151 20; 152 3; 153 1; 156 3; 157 0; 
 158 2; 159 4; 160 10; 161 16; 162 7; 
 163 41; 164 17; 165 13; 166 5; 167 1; 
 169 3; 170 1; 171 2; 172 3; 173 13; 
 174 5; 175 15; 176 13; 177 30; 178 14; 
 179 1000; 180 161; 181 46; 182 4; 186 4; 
 187 1; 188 2; 189 4; 190 12; 191 13; 
 192 31; 193 9; 194 2; 195 1; 200 0; 
 202 2; 203 7; 204 3; 205 3; 206 12; 
 207 17; 208 38; 209 8; 210 2; 211 0; 
 216 1; 217 2; 218 7; 219 42; 220 12; 
 221 7; 222 2; 223 5; 224 2; 225 1; 
 232 2; 233 6; 234 4; 235 2; 236 1; 
 237 1; 239 1; 246 6; 247 2; 248 2; 
 249 56; 250 17; 251 7; 252 1; 260 2; 
 261 2; 262 1; 263 0; 265 5; 266 2; 
 267 3; 268 1; 269 1; 277 1; 279 1; 
 280 1; 281 1; 282 2; 283 1; 284 0; 
 292 2; 293 153; 294 45; 295 17; 296 3; 
 300 1; 301 1; 302 1; 303 0; 306 1; 
 307 6; 308 253; 309 70; 310 28; 311 6; 
 312 1; 331 0; 350 0; 351 1; 352 33; 
 353 10; 354 4; 367 1; 368 0; 

Name: M000000_A213021-101-xxx_NA_744601,75_PRED_MDN35_FAME_4-Hydroxy-2-methylquinoline_1TMS
Synon: MST N: 4-Hydroxy-2-methylquinoline_1TMS
Synon: RI: 744601,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A213021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A213021-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a89ba6a6-c0c3-4f94-87c9-6cfd985809da.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1807
Num Peaks: 127
 70 3; 71 4; 76 83; 77 208; 78 44; 
 79 15; 80 15; 81 2; 82 2; 83 2; 
 84 2; 85 5; 86 13; 87 18; 88 24; 
 89 186; 90 126; 91 37; 92 95; 93 39; 
 95 1; 96 3; 97 1; 98 5; 99 8; 
 100 68; 101 71; 102 65; 103 135; 104 55; 
 105 11; 107 3; 108 12; 109 2; 110 1; 
 111 1; 113 6; 114 16; 115 44; 116 50; 
 117 166; 118 30; 119 5; 120 53; 121 6; 
 123 1; 125 1; 126 2; 127 5; 128 42; 
 130 938; 131 452; 132 42; 135 2; 136 1; 
 138 1; 140 16; 141 4; 142 22; 143 15; 
 144 12; 145 199; 146 19; 154 5; 155 3; 
 156 7; 157 3; 159 1000; 160 85; 161 17; 
 162 2; 165 1; 168 1; 170 5; 171 1; 
 174 1; 175 1; 176 18; 178 1; 184 1; 
 185 6; 186 58; 187 9; 188 5; 190 22; 
 193 9; 194 1; 195 1; 198 2; 199 4; 
 200 20; 201 5; 206 2; 207 8; 208 2; 
 209 2; 210 1; 214 3; 215 1; 216 312; 
 217 53; 218 12; 219 1; 221 6; 222 4; 
 223 3; 229 1; 230 6; 231 150; 232 26; 
 233 6; 234 1; 240 1; 242 1; 253 1; 
 275 2; 282 1; 283 2; 291 3; 292 1; 
 297 1; 305 5; 306 1; 327 1; 341 1; 
 415 2; 416 1; 

Name: M000000_A213022-101-xxx_NA_745313,5_PRED_MDN35_FAME_Gamma-Glutamylvaline_2TMS
Synon: MST N: Gamma-Glutamylvaline_2TMS
Synon: RI: 745313,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A213022-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A213022-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8ee5fe2f-8dd8-43f7-a62f-04ff4f1d0421.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1808
Num Peaks: 205
 70 52; 72 1000; 76 42; 77 29; 78 2; 
 79 23; 80 5; 81 7; 82 34; 83 84; 
 84 497; 85 52; 86 19; 87 31; 88 8; 
 89 14; 90 3; 91 7; 92 2; 93 3; 
 94 8; 95 11; 96 12; 97 9; 98 18; 
 99 28; 100 21; 101 13; 102 16; 103 21; 
 104 4; 105 2; 106 1; 107 1; 108 4; 
 109 2; 110 16; 111 5; 112 17; 113 42; 
 114 88; 115 16; 116 18; 117 30; 118 7; 
 119 4; 120 2; 121 5; 122 3; 123 16; 
 124 4; 126 18; 127 6; 128 31; 129 33; 
 130 54; 131 47; 132 26; 133 14; 134 3; 
 135 3; 137 109; 138 175; 139 22; 140 26; 
 141 18; 142 23; 143 32; 144 39; 145 18; 
 146 43; 150 2; 151 1; 152 1; 153 5; 
 154 10; 155 105; 156 75; 157 42; 158 88; 
 159 46; 160 41; 161 6; 162 2; 163 1; 
 165 4; 166 6; 167 2; 168 6; 169 4; 
 170 8; 171 25; 172 45; 173 44; 174 109; 
 175 19; 176 5; 177 1; 181 1; 182 7; 
 183 9; 184 4; 185 11; 186 119; 187 18; 
 188 20; 189 8; 190 58; 191 9; 192 3; 
 193 1; 195 1; 196 1; 197 1; 198 8; 
 199 2; 200 27; 201 73; 202 109; 203 18; 
 204 6; 205 1; 207 1; 210 3; 211 1; 
 212 7; 213 10; 214 4; 215 4; 216 2; 
 217 1; 218 5; 219 2; 220 1; 221 1; 
 223 1; 225 1; 226 1; 228 738; 229 143; 
 230 48; 231 9; 232 2; 239 5; 240 9; 
 241 14; 242 3; 243 1; 244 4; 245 2; 
 246 2; 253 1; 255 116; 256 969; 257 300; 
 258 88; 259 12; 260 2; 261 1; 262 1; 
 264 2; 265 1; 267 2; 268 1; 269 1; 
 271 2; 272 10; 273 85; 274 23; 275 7; 
 276 4; 277 1; 281 1; 282 1; 283 15; 
 284 3; 285 11; 286 2; 287 1; 299 2; 
 300 16; 301 5; 302 3; 303 2; 316 1; 
 327 1; 329 7; 330 5; 331 1; 345 3; 
 346 1; 347 9; 348 3; 349 1; 357 8; 
 358 5; 359 2; 373 1; 375 163; 376 46; 
 377 18; 378 3; 390 6; 391 3; 392 1; 

Name: M000649_A214001-101-xxx_NA_744788,25_TRUE_MDN35_FAME_Caffeic acid, trans- (3TMS)
Synon: MST N: Caffeic acid, trans- (3TMS)
Synon: RI: 744788,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A214001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A214001-101-xxx_
Synon: MST SEL MASS: 396|381|219|307|205
Synon: METB: M000649_E-_preferred
Synon: METB N: (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Synon: METB N: 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-
Synon: METB N: 3, 4-Dihydroxicinnamic acid
Synon: METB N: 3,4-Dihydroxycinnamic acid
Synon: METB N: 3,4-Dihydroxy-trans-cinnamate
Synon: METB N: Caffeic acid
Synon: METB N: CAFFEIC ACID
Synon: METB N: Caffeic acid, trans-
Synon: METB N: trans-Caffeate
Synon: METB N: trans-caffeic acid
Synon: METB CAS: 331-39-5
Synon: METB KEGG: C01197
Synon: METB MAPMAN: Caffeate
Synon: METB InChI: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
Synon: METB InChIKey: QAIPRVGONGVQAS-DUXPYHPUSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5f2eb568-4f1c-4241-810d-95c2a13093f7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H32O4Si3
MW: 396,701
CAS#: NA
Comment: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1813
Num Peaks: 169
 70 12; 71 21; 72 33; 76 20; 77 29; 
 78 6; 79 17; 81 6; 83 23; 84 9; 
 85 16; 86 3; 87 63; 88 28; 89 57; 
 90 6; 91 14; 92 2; 93 5; 95 6; 
 99 6; 101 11; 102 16; 103 36; 104 7; 
 105 19; 106 2; 107 8; 109 9; 110 3; 
 111 5; 113 5; 114 3; 115 52; 116 16; 
 117 67; 118 8; 119 18; 120 3; 121 7; 
 123 3; 127 6; 128 11; 129 31; 130 7; 
 131 41; 132 7; 133 56; 134 8; 135 44; 
 136 7; 137 17; 138 2; 139 3; 141 6; 
 142 3; 143 18; 144 4; 145 16; 146 3; 
 150 4; 151 4; 155 3; 157 11; 159 7; 
 160 27; 161 26; 162 7; 163 35; 164 8; 
 165 4; 166 3; 167 2; 171 4; 172 6; 
 173 12; 174 3; 175 36; 176 7; 177 10; 
 178 3; 179 18; 180 3; 181 3; 185 5; 
 186 2; 187 4; 188 3; 189 23; 190 18; 
 191 188; 192 47; 193 18; 194 3; 195 4; 
 201 2; 202 2; 203 19; 204 17; 205 44; 
 206 11; 207 10; 208 2; 209 4; 210 2; 
 211 1; 216 4; 217 24; 218 9; 219 1000; 
 220 177; 221 57; 222 7; 223 9; 224 4; 
 231 4; 232 2; 233 31; 234 9; 235 5; 
 236 2; 237 2; 247 7; 248 2; 249 82; 
 250 21; 251 10; 252 2; 261 2; 263 7; 
 264 3; 265 7; 266 2; 267 16; 268 4; 
 269 2; 277 3; 278 5; 279 5; 280 9; 
 281 3; 289 1; 291 9; 292 11; 293 46; 
 294 12; 295 5; 305 3; 306 2; 307 53; 
 308 20; 309 8; 310 2; 321 2; 323 2; 
 324 3; 337 2; 338 3; 380 3; 381 81; 
 382 40; 383 16; 384 5; 395 18; 396 292; 
 397 113; 398 52; 399 13; 400 3; 

Name: M000099_A214002-101-xxx_NA_780661,38_TRUE_MDN35_FAME_Guanine (3TMS)
Synon: MST N: Guanine (3TMS)
Synon: RI: 780661,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A214002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A214002-101-xxx_
Synon: MST SEL MASS: 352|367|264|202|99
Synon: METB: M000099_no_correct
Synon: METB N: 2-amino-1,9-dihydro-6H-purin-6-one
Synon: METB N: 2-Amino-6-hydroxypurine
Synon: METB N: 2-amino-6-oxopurine
Synon: METB N: G
Synon: METB N: Gua
Synon: METB N: guanine
Synon: METB N: Guanine
Synon: METB N: Guanine Sigmaultra
Synon: METB CAS: 73-40-5
Synon: METB KEGG: C00242
Synon: METB MAPMAN: Guanine
Synon: METB InChI: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
Synon: METB InChIKey: UYTPUPDQBNUYGX-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/98b7c84c-a3c6-4b15-bf05-51a5deb20e2d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C14H29N5OSi3
MW: 367,670
CAS#: NA
Comment: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1814
Num Peaks: 171
 70 57; 71 59; 72 105; 76 16; 77 23; 
 81 8; 82 8; 84 154; 85 70; 86 42; 
 87 39; 89 8; 92 8; 94 7; 95 13; 
 96 9; 97 11; 98 43; 99 213; 100 131; 
 101 34; 102 17; 103 19; 105 10; 109 4; 
 110 16; 111 45; 112 16; 113 24; 114 17; 
 115 31; 116 20; 117 33; 118 8; 119 6; 
 123 8; 124 16; 125 21; 126 14; 127 13; 
 128 19; 129 9; 130 47; 131 128; 132 57; 
 133 34; 134 9; 135 4; 136 8; 137 5; 
 138 14; 139 16; 140 15; 141 35; 142 24; 
 143 25; 144 15; 145 3; 150 8; 151 9; 
 152 17; 153 11; 154 9; 155 22; 156 23; 
 157 44; 158 98; 159 23; 160 10; 164 5; 
 165 8; 166 34; 167 16; 168 22; 169 36; 
 170 13; 171 88; 172 29; 173 36; 174 7; 
 175 3; 177 3; 178 4; 179 7; 180 53; 
 181 21; 182 23; 183 11; 184 7; 185 4; 
 187 4; 188 5; 189 3; 190 35; 191 6; 
 192 4; 193 4; 194 7; 195 5; 196 7; 
 197 12; 198 24; 199 7; 200 4; 204 3; 
 205 5; 206 6; 207 4; 208 9; 209 5; 
 210 6; 211 4; 212 3; 221 12; 222 17; 
 223 18; 224 7; 225 3; 234 3; 235 3; 
 236 4; 237 25; 238 86; 239 29; 240 11; 
 241 4; 248 4; 250 3; 251 7; 252 6; 
 253 8; 254 6; 262 43; 263 15; 264 162; 
 265 36; 266 19; 267 12; 268 6; 276 3; 
 277 7; 278 55; 279 28; 280 36; 281 9; 
 282 3; 292 2; 293 28; 294 36; 295 15; 
 296 5; 310 3; 322 3; 323 4; 336 20; 
 337 11; 338 5; 350 7; 351 59; 352 1000; 
 353 368; 354 176; 355 42; 356 10; 357 3; 
 366 24; 367 315; 368 109; 369 50; 370 11; 
 371 3; 

Name: M000000_A214003-101-xxx_NA_744459,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 744459,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A214003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A214003-101-xxx_
Synon: MST SEL MASS: 319|205|103|157|229
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0aeccb48-4fb5-4c79-8e80-2bfdc2703b65.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1815
Num Peaks: 52
 72 68; 83 60; 84 71; 89 194; 90 22; 
 100 67; 101 54; 102 20; 103 1000; 104 89; 
 105 43; 114 34; 117 353; 118 36; 119 34; 
 129 335; 130 61; 131 95; 133 396; 134 51; 
 142 22; 143 47; 157 346; 158 57; 159 31; 
 163 34; 172 111; 173 62; 189 117; 190 40; 
 191 73; 201 32; 202 23; 204 110; 205 695; 
 206 137; 207 79; 217 435; 218 94; 229 104; 
 230 45; 231 29; 262 43; 263 27; 277 22; 
 291 27; 305 28; 319 857; 320 266; 321 125; 
 322 25; 352 27; 

Name: M000000_A214004-101-xxx_NA_748258,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 748258,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A214004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A214004-101-xxx_
Synon: MST SEL MASS: 319|205|103|157|229
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d808d46d-35c7-42f3-9b19-6ebf7504af9c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1816
Num Peaks: 89
 72 20; 83 45; 84 55; 88 5; 89 220; 
 90 10; 97 40; 100 55; 101 30; 103 1000; 
 104 55; 105 30; 114 30; 117 275; 119 15; 
 125 5; 129 295; 131 85; 133 390; 134 35; 
 143 35; 154 10; 155 10; 157 300; 158 45; 
 163 30; 164 5; 169 10; 172 95; 173 50; 
 175 20; 177 10; 188 5; 189 90; 190 20; 
 191 30; 202 20; 203 15; 204 65; 205 545; 
 206 105; 207 60; 214 5; 215 5; 216 20; 
 217 315; 218 50; 221 20; 227 10; 228 10; 
 229 70; 230 30; 231 20; 235 5; 241 5; 
 242 5; 243 10; 244 10; 246 5; 248 5; 
 260 10; 262 15; 263 10; 265 5; 268 10; 
 273 5; 277 5; 291 20; 295 5; 301 10; 
 302 10; 305 15; 306 5; 307 20; 318 5; 
 319 570; 320 195; 321 80; 322 10; 331 5; 
 332 10; 334 5; 349 15; 369 5; 379 10; 
 445 5; 514 5; 541 5; 564 5; 

Name: M000484_A214005-101-xxx_NA_734964,25_TRUE_MDN35_FAME_Heptadecanoic acid (1TMS)
Synon: MST N: Heptadecanoic acid (1TMS)
Synon: RI: 734964,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A214005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A214005-101-xxx_
Synon: MST SEL MASS: 327|342|117|132|145
Synon: METB: M000484_n-_preferred
Synon: METB N: 17:0
Synon: METB N: CH3-[CH2]15-COOH
Synon: METB N: Heptadecanoic acic
Synon: METB N: heptadecanoic acid
Synon: METB N: Heptadecanoic acid
Synon: METB N: Heptadecanoic acid, n-
Synon: METB N: heptadecoic acid
Synon: METB N: heptadecylic acid
Synon: METB N: margaric acid
Synon: METB N: Margaric acid
Synon: METB N: margarinic acid
Synon: METB N: Margarinsaeure
Synon: METB N: n-heptadecanoic acid
Synon: METB N: n-heptadecoic acid
Synon: METB N: n-heptadecylic acid
Synon: METB CAS: 506-12-7
Synon: METB KEGG: C12100
Synon: METB InChI: InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
Synon: METB InChIKey: KEMQGTRYUADPNZ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/17859e72-3231-4417-b85a-f685c8b8650e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H42O2Si
MW: 342,632
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1817
Num Peaks: 52
 71 69; 72 45; 76 58; 77 45; 81 54; 
 83 73; 85 33; 89 27; 91 14; 92 6; 
 95 54; 97 49; 98 34; 100 5; 101 16; 
 103 12; 105 22; 109 15; 111 17; 112 26; 
 115 12; 116 58; 117 1000; 118 91; 119 34; 
 129 440; 130 50; 131 150; 132 393; 133 73; 
 134 14; 143 28; 145 218; 146 25; 156 3; 
 159 20; 171 19; 174 5; 185 21; 187 18; 
 189 6; 201 41; 215 8; 241 8; 243 13; 
 257 12; 283 11; 299 12; 327 155; 328 41; 
 329 14; 342 11; 

Name: M000000_A214007-101-xxx_NA_746496,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 746496,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A214007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A214007-101-xxx_
Synon: MST SEL MASS: 357|387|217|299|315
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/98f8cdc5-0cb1-42e0-ab65-aa8915efe631.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1818
Num Peaks: 47
 72 159; 88 65; 89 178; 101 477; 102 75; 
 103 729; 113 84; 115 121; 116 290; 130 103; 
 133 636; 135 168; 155 187; 163 56; 189 112; 
 191 327; 192 56; 193 93; 195 56; 203 93; 
 207 140; 211 383; 212 56; 217 813; 218 215; 
 219 813; 220 121; 225 93; 243 168; 298 84; 
 299 1000; 300 271; 301 131; 307 56; 314 93; 
 315 598; 316 159; 317 93; 356 75; 357 439; 
 358 121; 370 103; 386 112; 387 458; 388 168; 
 389 103; 397 47; 

Name: M000700_A214008-101-xxx_NA_679981,19_PRED_MDN35_FAME_Glucoheptose (1MEOX) (6TMS) BP
Synon: MST N: Glucoheptose (1MEOX) (6TMS) BP
Synon: RI: 679981,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A214008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A214008-101-xxx_
Synon: MST SEL MASS: 160|191|217|259|331
Synon: METB: M000700_D-, 2R,3R,4S,5R,6R-_preferred
Synon: METB N: D-Glucoheptose
Synon: METB N: D-Glycero-D-gulo-heptose
Synon: METB N: D-Glycero-D-Gulo-heptose
Synon: METB N: Glucoheptose
Synon: METB N: Glycero-gulo-heptose
Synon: METB CAS: 3146-50-7
Synon: METB InChI: InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,3-7,9-14H,2H2/t3-,4+,5-,6+,7+/m0/s1
Synon: METB InChIKey: YPZMPEPLWKRVLD-PJEQPVAWSA-N
Synon: METB CLASS: Sugar (Heptose, aldose)
Synon: METB: M000700_DL-_correct
Synon: METB N: D-Glucoheptose
Synon: METB N: D-Glycero-D-gulo-heptose
Synon: METB N: D-Glycero-D-Gulo-heptose
Synon: METB N: Glucoheptose
Synon: METB N: Glycero-gulo-heptose
Synon: METB InChI: InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,3-7,9-14H,2H2
Synon: METB InChIKey: YPZMPEPLWKRVLD-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Heptose, aldose)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d72c0abe-b8f1-4e6c-bc74-83b8c767311a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H65NO7Si6
MW: 672,310
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1819
Num Peaks: 208
 70 17; 71 17; 72 73; 76 23; 77 13; 
 81 11; 82 11; 83 26; 84 12; 85 15; 
 86 10; 87 20; 88 14; 89 298; 90 25; 
 91 13; 94 1; 95 2; 96 91; 97 124; 
 98 13; 99 16; 100 51; 101 64; 102 32; 
 103 1000; 104 95; 105 99; 106 7; 107 3; 
 109 4; 110 1; 111 9; 112 4; 113 13; 
 114 15; 115 20; 116 29; 117 294; 118 29; 
 119 36; 120 3; 121 1; 122 1; 124 2; 
 125 2; 126 8; 127 16; 128 8; 129 207; 
 130 36; 131 93; 132 25; 133 344; 134 42; 
 135 22; 136 3; 138 1; 139 1; 140 2; 
 141 6; 142 9; 143 61; 144 9; 145 21; 
 146 5; 150 9; 151 5; 152 1; 153 2; 
 154 6; 155 5; 156 3; 157 75; 158 15; 
 159 14; 160 510; 161 70; 162 23; 163 24; 
 164 4; 165 2; 167 1; 168 2; 169 51; 
 170 9; 171 5; 172 11; 173 10; 174 4; 
 175 20; 176 4; 177 22; 178 4; 179 2; 
 180 2; 181 2; 182 25; 183 6; 184 2; 
 185 3; 186 4; 187 21; 188 6; 189 89; 
 190 33; 191 279; 192 50; 193 22; 194 3; 
 197 1; 198 2; 200 4; 201 9; 202 3; 
 203 10; 204 111; 205 239; 206 51; 207 29; 
 208 6; 209 2; 214 122; 215 24; 216 13; 
 217 442; 218 93; 219 40; 220 9; 221 19; 
 222 5; 223 2; 228 1; 229 16; 230 9; 
 231 16; 232 5; 233 20; 234 5; 235 43; 
 236 8; 237 4; 240 2; 241 1; 242 5; 
 243 13; 244 5; 245 36; 246 10; 247 8; 
 248 2; 254 1; 255 1; 256 5; 257 2; 
 258 1; 259 61; 260 14; 261 7; 262 5; 
 263 2; 265 2; 271 3; 274 7; 275 2; 
 277 23; 278 9; 279 4; 280 4; 288 7; 
 291 19; 292 5; 293 3; 304 2; 305 33; 
 306 14; 307 85; 308 24; 309 11; 316 1; 
 317 1; 318 5; 319 79; 320 24; 321 11; 
 322 2; 327 5; 330 3; 331 76; 332 26; 
 333 12; 334 3; 337 8; 338 3; 344 2; 
 345 1; 349 6; 350 2; 376 22; 377 7; 
 378 3; 402 3; 420 3; 421 20; 422 8; 
 423 3; 478 2; 568 2; 

Name: M000000_A214010-101-xxx_NA_746727,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 746727,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A214010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A214010-101-xxx_
Synon: MST SEL MASS: 316|389|217|174|301
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1354e765-e88f-45f8-b7c4-6a613f384315.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1820
Num Peaks: 30
 77 149; 78 149; 79 1000; 83 186; 84 149; 
 85 112; 100 335; 103 223; 117 260; 120 112; 
 129 186; 131 186; 133 223; 155 149; 156 112; 
 174 149; 191 74; 204 405; 205 112; 207 149; 
 217 297; 221 223; 267 554; 268 112; 281 74; 
 316 74; 369 112; 389 297; 390 112; 391 74; 

Name: M000000_A214011-101-xxx_NA_746955,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 746955,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A214011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A214011-101-xxx_
Synon: MST SEL MASS: 267|149|369|121|79
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5dc3aa1b-cafe-4267-86ef-86b1cbe13d7f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1821
Num Peaks: 18
 80 44; 83 45; 94 41; 95 33; 100 66; 
 103 71; 107 75; 121 102; 129 86; 133 55; 
 150 60; 205 58; 217 74; 267 1000; 268 185; 
 269 61; 369 129; 370 37; 

Name: M000000_A214012-101-xxx_NA_747032_PRED_MDN35_FAME_similar to Histidine (4TMS)
Synon: MST N: similar to Histidine (4TMS)
Synon: RI: 747032
Synon: RI MDN35 FAME: PRED
Synon: MST: A214012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A214012-101-xxx_
Synon: MST SEL MASS: 326|290|428|400|154
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3e64c9b4-9fcd-4372-8a71-331397744f32.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1822
Num Peaks: 35
 71 321; 79 183; 83 229; 84 183; 85 229; 
 100 587; 103 183; 111 138; 117 183; 133 183; 
 153 229; 154 587; 155 229; 156 138; 172 229; 
 174 138; 191 541; 192 138; 204 138; 205 92; 
 217 138; 226 321; 227 138; 254 229; 290 1000; 
 291 275; 292 138; 326 908; 327 275; 328 138; 
 373 183; 400 183; 428 413; 429 183; 430 92; 

Name: M000699_A214015-101-xxx_NA_752766,69_PRED_MDN35_FAME_Uric acid (3TMS)
Synon: MST N: Uric acid (3TMS)
Synon: RI: 752766,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A214015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A214015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000699_NA_correct
Synon: METB N: 2,6,8-trihydroxypurine
Synon: METB N: 2,6,8-Trihydroxypurine
Synon: METB N: 2,6,8-trioxopurine
Synon: METB N: 2,6,8-trioxypurine
Synon: METB N: 7,9-dihydro-1H-purine-2,6,8(3H)-trione
Synon: METB N: purine-2,6,8(1H,3H,9H)-trione
Synon: METB N: Purine-2,6,8(3H)-trione, 7,9-dihydro-, 1H-
Synon: METB N: Urate
Synon: METB N: Uric acid
Synon: METB N: URIC ACID
Synon: METB CAS: 69-93-2
Synon: METB KEGG: C00366
Synon: METB MAPMAN: urate
Synon: METB InChI: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
Synon: METB InChIKey: LEHOTFFKMJEONL-UHFFFAOYSA-N
Synon: METB CLASS: Purine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a2f1765f-0af7-44db-a46f-00ef7875fb1f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C14H28N4O3Si3
MW: 384,654
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1823
Num Peaks: 217
 70 286; 71 56; 72 488; 76 55; 77 29; 
 79 6; 83 3; 84 201; 85 50; 86 179; 
 87 41; 88 2; 89 1; 91 1; 92 2; 
 93 0; 95 5; 96 1; 98 39; 99 93; 
 100 1000; 101 101; 102 55; 103 13; 105 7; 
 106 0; 110 5; 111 33; 112 3; 113 10; 
 114 34; 115 42; 116 18; 117 48; 118 0; 
 119 6; 123 5; 124 7; 125 10; 126 17; 
 127 43; 128 13; 129 1; 130 42; 131 209; 
 132 73; 133 108; 134 6; 135 2; 136 1; 
 137 0; 139 4; 140 2; 141 56; 142 12; 
 143 30; 144 18; 146 1; 150 0; 151 3; 
 152 3; 153 7; 155 9; 156 3; 157 20; 
 158 115; 159 15; 160 42; 161 1; 162 1; 
 168 3; 169 30; 170 3; 171 36; 172 48; 
 173 19; 174 153; 175 14; 176 3; 179 4; 
 180 2; 181 1; 182 9; 183 3; 184 6; 
 185 6; 186 3; 188 4; 189 1; 195 6; 
 196 7; 197 5; 198 6; 199 18; 200 1; 
 201 4; 202 0; 204 0; 205 0; 207 0; 
 209 2; 210 3; 212 0; 213 0; 219 1; 
 220 1; 221 5; 223 1; 224 2; 226 13; 
 227 1; 229 0; 235 1; 237 1; 239 1; 
 240 2; 241 6; 242 1; 245 2; 246 3; 
 252 5; 253 9; 254 71; 255 9; 256 6; 
 257 0; 258 2; 264 1; 267 5; 268 6; 
 269 7; 270 1; 278 2; 279 19; 280 1; 
 281 146; 282 29; 283 3; 293 0; 294 21; 
 295 66; 296 52; 297 17; 298 1; 304 3; 
 309 0; 310 108; 311 43; 312 6; 313 1; 
 315 0; 317 1; 324 0; 327 1; 328 1; 
 331 1; 333 1; 337 1; 339 2; 342 1; 
 344 2; 351 1; 353 26; 354 13; 356 0; 
 357 3; 362 1; 367 0; 368 38; 369 863; 
 370 343; 371 155; 372 23; 373 2; 375 0; 
 383 32; 384 390; 385 149; 386 62; 387 3; 
 389 1; 396 2; 398 0; 405 1; 409 0; 
 412 0; 425 0; 426 1; 431 0; 432 0; 
 435 3; 439 0; 440 1; 444 1; 446 2; 
 448 1; 455 0; 470 1; 474 1; 496 1; 
 513 1; 521 1; 525 0; 527 1; 529 0; 
 536 0; 541 0; 545 1; 548 0; 561 0; 
 563 1; 570 1; 576 0; 581 1; 583 0; 
 584 0; 593 0; 

Name: M001049_A214016-101-xxx_NA_697088,62_TRUE_MDN35_FAME_Octane, 1,8-diamino- (4TMS)
Synon: MST N: Octane, 1,8-diamino- (4TMS)
Synon: RI: 697088,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A214016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A214016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001049_NA_correct
Synon: METB N: OCTANE 1,8-DIAMINE
Synon: METB N: Octane, 1,8-diamino-
Synon: METB N: octane-1,8-diamine
Synon: METB InChI: InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2
Synon: METB InChIKey: PWGJDPKCLMLPJW-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6c68a94d-8da8-442c-915a-1506cf6e17b1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H52N2Si4
MW: 432,983
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1824
Num Peaks: 299
 76 4; 77 4; 80 2; 81 4; 83 5; 
 84 9; 85 30; 86 690; 87 85; 88 55; 
 89 8; 90 1; 91 2; 92 1; 93 3; 
 94 1; 95 8; 96 6; 97 18; 98 39; 
 99 55; 100 640; 101 112; 102 116; 103 31; 
 104 11; 105 4; 106 1; 107 3; 108 1; 
 109 14; 110 14; 111 15; 112 91; 113 58; 
 114 65; 115 62; 116 123; 117 145; 118 41; 
 119 13; 120 12; 121 4; 122 6; 123 5; 
 124 13; 125 24; 126 62; 127 31; 128 58; 
 129 43; 130 388; 131 252; 132 183; 133 40; 
 134 15; 135 4; 136 3; 137 5; 138 8; 
 139 12; 140 74; 141 16; 142 26; 143 16; 
 144 85; 145 30; 146 319; 150 5; 151 2; 
 152 9; 153 8; 154 53; 155 9; 156 15; 
 157 5; 158 81; 159 21; 160 54; 161 11; 
 162 5; 163 1; 164 6; 165 1; 166 4; 
 167 1; 168 7; 169 1; 170 5; 171 2; 
 173 6; 174 1000; 175 351; 176 187; 177 31; 
 178 6; 179 1; 180 8; 181 2; 182 7; 
 183 3; 184 14; 185 5; 186 20; 187 7; 
 188 11; 189 4; 190 3; 191 1; 192 1; 
 193 2; 194 2; 195 9; 196 11; 197 3; 
 198 7; 199 1; 200 36; 201 11; 202 11; 
 203 4; 204 6; 205 2; 206 1; 207 1; 
 208 1; 209 2; 210 1; 211 1; 212 1; 
 213 2; 214 2; 215 1; 216 2; 217 2; 
 218 2; 219 2; 220 1; 221 0; 222 0; 
 223 2; 224 2; 225 2; 226 2; 227 0; 
 228 8; 229 2; 230 2; 231 1; 232 1; 
 233 4; 234 2; 235 1; 236 1; 238 2; 
 239 1; 240 2; 241 1; 242 1; 243 1; 
 244 1; 245 1; 247 3; 248 1; 249 2; 
 250 0; 251 0; 252 0; 253 1; 254 1; 
 255 2; 256 2; 257 1; 258 1; 259 1; 
 260 1; 263 0; 264 0; 265 1; 269 5; 
 270 2; 271 1; 272 2; 273 1; 274 1; 
 275 1; 277 0; 278 1; 279 1; 281 0; 
 283 0; 284 1; 286 0; 287 1; 288 1; 
 290 0; 291 0; 292 0; 293 1; 297 1; 
 299 0; 300 0; 304 1; 305 1; 308 1; 
 311 0; 314 0; 315 1; 316 0; 322 0; 
 323 1; 327 0; 328 1; 329 1; 330 0; 
 332 0; 333 1; 334 1; 335 0; 339 0; 
 340 0; 343 2; 344 1; 345 1; 347 0; 
 348 1; 350 0; 351 0; 352 0; 353 0; 
 354 0; 357 0; 361 0; 366 1; 371 1; 
 372 1; 374 0; 375 0; 376 1; 377 1; 
 378 1; 379 0; 381 1; 383 1; 384 0; 
 385 1; 386 1; 388 1; 392 0; 394 1; 
 395 1; 396 1; 397 1; 400 1; 405 0; 
 412 0; 413 0; 414 0; 415 1; 416 5; 
 417 60; 419 24; 420 10; 421 3; 422 2; 
 423 0; 424 1; 425 0; 426 1; 428 1; 
 429 1; 430 0; 432 3; 433 4; 434 1; 
 435 1; 436 1; 439 0; 440 0; 444 0; 
 445 0; 446 0; 455 0; 461 0; 474 0; 
 481 0; 488 0; 490 0; 491 0; 502 0; 
 512 0; 523 0; 533 0; 534 0; 536 0; 
 537 0; 550 0; 559 0; 565 0; 

Name: M001050_A214017-101-xxx_NA_751787,44_PRED_MDN35_FAME_Indole-3-pyruvic acid (1MEOX) (2TMS) BP
Synon: MST N: Indole-3-pyruvic acid (1MEOX) (2TMS) BP
Synon: RI: 751787,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A214017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A214017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001050_NA_correct
Synon: METB N: (indol-3-yl)pyruvic acid
Synon: METB N: 3-(1H-indol-3-yl)-2-oxopropanoic acid
Synon: METB N: 3-(indol-3-yl)pyruvic acid
Synon: METB N: indole-3-pyruvic acid
Synon: METB N: Indole-3-pyruvic acid
Synon: METB N: Indolepyruvic acid
Synon: METB KEGG: C00331
Synon: METB InChI: InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
Synon: METB InChIKey: RSTKLPZEZYGQPY-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f176ca89-ec49-427f-ad0c-4f160194e434.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H28N2O3Si2
MW: 376,598
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1825
Num Peaks: 506
 70 171; 71 62; 72 163; 76 124; 77 176; 
 78 41; 79 16; 80 6; 81 4; 82 12; 
 83 17; 84 1000; 85 97; 86 49; 87 16; 
 88 16; 89 593; 90 62; 91 50; 92 15; 
 93 24; 94 9; 95 2; 96 2; 97 1; 
 98 22; 99 17; 100 53; 101 91; 102 194; 
 103 90; 104 22; 105 36; 106 8; 107 6; 
 108 4; 109 3; 110 2; 111 0; 112 6; 
 113 11; 114 13; 115 61; 116 26; 117 53; 
 118 14; 119 27; 120 8; 121 2; 122 2; 
 123 0; 124 2; 125 1; 126 6; 127 42; 
 128 145; 129 520; 130 275; 131 65; 132 28; 
 133 22; 134 16; 135 3; 136 2; 137 0; 
 138 1; 139 1; 140 12; 141 11; 142 30; 
 143 51; 144 40; 145 86; 146 39; 150 2; 
 151 1; 152 3; 153 8; 154 33; 155 50; 
 156 124; 157 28; 158 24; 159 18; 160 34; 
 161 9; 162 4; 163 1; 164 1; 165 3; 
 166 2; 167 6; 168 9; 169 25; 170 84; 
 171 30; 172 64; 173 17; 174 20; 175 6; 
 176 3; 177 2; 178 2; 179 2; 180 4; 
 181 7; 182 15; 183 16; 184 40; 185 25; 
 186 102; 187 40; 188 32; 189 8; 190 2; 
 191 1; 192 2; 193 1; 194 2; 195 5; 
 196 3; 197 10; 198 33; 199 36; 200 162; 
 201 43; 202 969; 203 196; 204 58; 205 9; 
 206 3; 207 2; 208 2; 209 3; 210 3; 
 211 12; 212 11; 213 375; 214 78; 215 30; 
 216 12; 217 4; 218 5; 219 3; 220 3; 
 221 1; 222 0; 223 0; 224 1; 225 10; 
 226 7; 227 405; 228 232; 229 63; 230 18; 
 231 6; 232 9; 233 4; 234 3; 235 1; 
 236 1; 238 0; 239 3; 240 2; 241 5; 
 242 4; 243 5; 244 5; 245 5; 246 30; 
 247 14; 248 4; 249 1; 251 0; 252 0; 
 253 1; 254 3; 255 84; 256 23; 257 11; 
 258 6; 259 7; 260 5; 261 1; 262 1; 
 263 1; 264 1; 265 0; 266 0; 267 0; 
 268 3; 269 1; 270 2; 271 4; 272 5; 
 273 4; 274 129; 275 54; 276 22; 277 4; 
 278 1; 279 0; 281 0; 282 2; 283 1; 
 284 1; 285 12; 286 4; 287 4; 288 3; 
 289 2; 290 6; 291 4; 292 1; 293 0; 
 294 0; 295 0; 296 2; 297 1; 298 2; 
 299 2; 300 106; 301 274; 302 97; 303 45; 
 304 15; 305 4; 306 2; 307 1; 308 1; 
 309 1; 310 1; 311 1; 312 1; 313 0; 
 314 1; 315 1; 316 0; 317 3; 318 51; 
 319 19; 320 8; 321 1; 322 1; 323 2; 
 324 2; 325 1; 326 2; 327 1; 328 1; 
 329 2; 330 3; 331 2; 332 2; 333 2; 
 334 1; 335 0; 336 0; 337 2; 338 1; 
 339 1; 340 0; 341 0; 342 1; 343 0; 
 344 9; 345 264; 346 113; 347 44; 348 12; 
 349 2; 350 2; 351 1; 352 2; 353 1; 
 354 1; 355 1; 356 1; 357 1; 358 1; 
 359 1; 360 0; 361 11; 362 2; 363 3; 
 364 1; 365 1; 366 2; 367 2; 368 2; 
 369 2; 370 1; 371 0; 372 0; 373 0; 
 374 0; 375 5; 376 125; 377 47; 378 18; 
 379 4; 380 1; 381 1; 382 1; 383 2; 
 384 1; 385 0; 386 1; 387 1; 388 0; 
 389 1; 390 0; 391 0; 392 0; 394 0; 
 395 1; 396 1; 398 0; 399 2; 400 1; 
 401 2; 403 1; 404 0; 407 1; 408 0; 
 409 1; 411 0; 412 0; 413 0; 414 1; 
 415 1; 416 1; 417 2; 418 1; 419 0; 
 420 0; 421 1; 422 1; 423 0; 425 1; 
 426 0; 427 0; 428 0; 429 0; 430 0; 
 431 1; 432 1; 433 1; 434 0; 435 1; 
 436 2; 437 1; 438 1; 439 0; 440 0; 
 442 1; 443 1; 444 1; 445 0; 446 0; 
 447 0; 448 1; 449 1; 450 1; 451 1; 
 452 2; 453 0; 454 0; 455 1; 456 0; 
 457 1; 458 0; 460 0; 461 0; 462 0; 
 463 0; 464 0; 465 0; 466 2; 467 1; 
 468 0; 469 0; 470 1; 471 0; 472 1; 
 473 1; 474 0; 475 0; 476 1; 477 1; 
 478 1; 479 1; 480 0; 481 1; 482 0; 
 483 0; 484 1; 486 0; 487 0; 488 0; 
 490 0; 491 1; 492 1; 493 0; 494 0; 
 495 2; 496 1; 498 0; 499 0; 500 1; 
 501 1; 502 0; 503 0; 504 1; 505 1; 
 506 1; 507 0; 508 1; 509 1; 510 1; 
 511 0; 512 0; 513 0; 514 0; 515 1; 
 516 1; 518 1; 519 0; 520 1; 521 0; 
 522 1; 523 1; 524 1; 525 0; 526 1; 
 527 0; 528 0; 530 1; 531 0; 532 1; 
 533 1; 534 1; 535 0; 536 1; 537 0; 
 538 1; 539 0; 540 1; 541 0; 542 1; 
 543 1; 544 0; 545 1; 547 0; 548 1; 
 549 1; 550 1; 551 0; 552 1; 553 0; 
 554 0; 555 1; 556 2; 557 1; 558 0; 
 559 1; 560 1; 561 0; 562 1; 563 0; 
 564 0; 565 0; 566 2; 567 0; 568 0; 
 569 1; 570 0; 571 1; 572 1; 573 0; 
 574 1; 575 0; 576 1; 577 0; 578 0; 
 579 0; 580 1; 581 1; 582 0; 583 0; 
 584 0; 585 1; 586 1; 587 1; 588 2; 
 589 0; 590 0; 591 1; 592 1; 593 1; 
 594 1; 595 1; 597 1; 598 0; 599 1; 
 600 1; 

Name: M001127_A214019-101-xxx_NA_753877,31_TRUE_MDN35_FAME_Malic acid, 3-oxalo- (1MEOX) (4TMS) BP
Synon: MST N: Malic acid, 3-oxalo- (1MEOX) (4TMS) BP
Synon: RI: 753877,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A214019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A214019-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001127_NA_correct
Synon: METB N: 1-hydroxy-3-oxo-1,2,3-propanetricarboxylic acid
Synon: METB N: 1-hydroxy-3-oxopropane-1,2,3-tricarboxylic acid
Synon: METB N: 3-oxalomalic acid
Synon: METB N: Malic acid, 3-oxalo-
Synon: METB KEGG: C01990
Synon: METB InChI: InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)
Synon: METB InChIKey: YILAUJBAPQXZGM-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a555842a-1d27-42e9-8930-1c9e3c8d79e6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H41NO8Si4
MW: 523,873
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1826
Num Peaks: 288
 70 258; 71 1000; 72 484; 76 172; 77 161; 
 83 134; 84 222; 85 605; 86 82; 87 115; 
 89 909; 90 87; 91 43; 93 25; 94 112; 
 95 27; 98 148; 99 330; 100 69; 101 152; 
 102 102; 103 124; 104 39; 105 52; 106 4; 
 109 27; 110 15; 111 80; 112 47; 113 192; 
 114 43; 115 170; 117 192; 118 27; 119 65; 
 120 38; 122 156; 123 21; 124 13; 125 36; 
 126 49; 127 252; 128 51; 129 59; 130 48; 
 131 449; 132 92; 133 811; 134 98; 135 86; 
 137 18; 138 31; 139 20; 140 359; 141 158; 
 142 57; 143 370; 144 60; 145 36; 150 78; 
 151 51; 152 64; 153 16; 154 58; 155 41; 
 156 39; 157 29; 158 29; 160 26; 161 30; 
 162 19; 163 156; 164 45; 166 164; 168 76; 
 169 63; 170 39; 171 245; 172 119; 173 85; 
 174 29; 175 66; 176 27; 177 38; 178 42; 
 179 39; 180 61; 181 3; 182 34; 183 24; 
 184 27; 185 61; 186 32; 187 43; 188 41; 
 190 51; 191 81; 194 341; 195 74; 196 48; 
 197 24; 198 63; 199 3; 200 34; 201 49; 
 203 34; 204 93; 205 38; 207 50; 208 11; 
 209 16; 210 82; 211 26; 212 16; 214 61; 
 215 53; 216 34; 217 145; 219 129; 220 57; 
 221 122; 222 77; 223 38; 224 74; 225 34; 
 226 51; 228 9; 229 16; 230 31; 232 7; 
 233 22; 234 30; 238 20; 239 20; 240 44; 
 243 64; 245 77; 246 82; 247 34; 252 28; 
 253 32; 254 35; 255 23; 256 35; 257 55; 
 258 31; 259 22; 261 51; 265 1; 266 72; 
 267 24; 268 69; 269 22; 270 11; 274 22; 
 278 20; 280 2; 282 34; 284 231; 285 74; 
 286 37; 287 15; 288 42; 289 68; 290 47; 
 292 32; 295 4; 297 27; 298 18; 301 24; 
 302 30; 306 32; 310 58; 311 9; 312 33; 
 313 12; 314 38; 315 20; 316 34; 321 11; 
 324 9; 327 23; 329 9; 331 38; 332 38; 
 333 74; 334 62; 335 39; 337 22; 339 18; 
 340 9; 342 246; 343 72; 344 54; 345 41; 
 348 15; 349 6; 351 8; 353 14; 354 23; 
 356 181; 357 80; 358 93; 359 19; 360 51; 
 361 286; 362 102; 363 72; 367 16; 369 1; 
 371 7; 372 36; 373 28; 375 9; 377 19; 
 387 14; 388 9; 390 32; 393 5; 397 11; 
 398 7; 400 53; 401 47; 403 28; 404 42; 
 405 19; 408 16; 410 20; 411 16; 414 12; 
 425 9; 428 12; 431 57; 432 401; 433 182; 
 434 104; 435 49; 436 30; 442 18; 444 12; 
 446 26; 451 19; 453 15; 454 7; 459 11; 
 460 12; 466 14; 470 3; 473 11; 474 20; 
 477 23; 478 31; 484 8; 485 7; 489 8; 
 494 7; 499 18; 503 4; 513 15; 514 27; 
 517 26; 518 20; 519 24; 520 14; 521 3; 
 522 23; 528 11; 534 28; 537 15; 540 19; 
 546 3; 548 4; 549 5; 553 15; 559 7; 
 560 9; 565 8; 572 11; 573 15; 576 10; 
 580 9; 582 18; 584 23; 587 14; 589 26; 
 595 14; 598 28; 600 18; 

Name: M000000_A214020-101-xxx_NA_750247,5_PRED_MDN35_FAME_Xylose-1-phosphoric-acid_5TMS
Synon: MST N: Xylose-1-phosphoric-acid_5TMS
Synon: RI: 750247,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A214020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A214020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1f8635f6-4761-4e50-ba2e-9e7b3fde535e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1827
Num Peaks: 254
 70 13; 71 17; 72 27; 76 32; 77 40; 
 78 13; 79 34; 80 6; 81 17; 82 4; 
 83 11; 84 6; 85 23; 86 4; 87 13; 
 88 4; 89 17; 90 2; 91 6; 92 4; 
 93 6; 94 6; 95 6; 96 2; 97 40; 
 98 6; 99 27; 101 174; 102 17; 103 82; 
 104 8; 105 15; 106 4; 107 4; 109 4; 
 110 2; 111 15; 112 2; 113 19; 114 6; 
 115 32; 116 151; 117 59; 118 11; 119 19; 
 120 4; 121 8; 123 4; 125 8; 126 2; 
 127 25; 128 4; 129 160; 130 21; 131 59; 
 132 11; 133 162; 134 23; 135 34; 136 8; 
 137 4; 138 2; 139 2; 140 15; 141 19; 
 142 23; 143 78; 144 15; 145 21; 150 6; 
 151 17; 152 2; 153 4; 155 11; 156 8; 
 157 19; 158 4; 159 4; 160 2; 161 6; 
 163 6; 165 4; 167 4; 168 8; 169 84; 
 170 13; 171 17; 172 2; 173 4; 175 8; 
 176 2; 177 13; 178 2; 179 2; 181 11; 
 182 2; 183 4; 184 2; 185 2; 186 2; 
 187 4; 189 36; 190 6; 191 57; 192 11; 
 193 34; 194 8; 195 15; 196 2; 197 2; 
 199 2; 201 4; 202 2; 203 13; 204 237; 
 205 59; 206 23; 207 67; 208 15; 209 15; 
 210 4; 211 105; 212 13; 213 13; 215 59; 
 217 1000; 218 195; 219 97; 220 15; 221 34; 
 222 6; 223 4; 225 44; 226 6; 227 36; 
 228 8; 229 13; 230 46; 231 23; 232 40; 
 233 11; 234 2; 235 2; 237 2; 241 2; 
 242 6; 243 55; 244 11; 245 11; 246 2; 
 247 2; 248 2; 253 4; 255 4; 256 2; 
 257 4; 258 34; 259 120; 260 27; 261 11; 
 262 2; 265 2; 267 6; 269 8; 270 2; 
 271 2; 279 2; 281 8; 282 2; 283 25; 
 284 4; 285 27; 286 6; 287 4; 291 11; 
 292 2; 294 2; 295 6; 297 2; 299 676; 
 300 166; 301 95; 302 17; 303 6; 304 2; 
 305 90; 306 23; 307 13; 308 2; 313 13; 
 314 53; 315 408; 316 103; 317 59; 318 19; 
 319 4; 320 2; 328 95; 329 25; 330 11; 
 331 4; 333 21; 334 6; 335 4; 341 36; 
 342 6; 343 25; 344 6; 345 2; 347 2; 
 348 82; 349 27; 350 15; 351 4; 355 2; 
 356 6; 357 8; 358 2; 359 2; 367 2; 
 369 19; 370 6; 371 2; 373 23; 374 6; 
 375 4; 383 2; 386 6; 387 61; 388 21; 
 389 46; 390 11; 391 6; 392 2; 401 2; 
 410 4; 411 6; 412 2; 429 11; 430 4; 
 431 13; 432 4; 433 2; 442 6; 443 2; 
 457 4; 458 2; 459 2; 461 2; 485 2; 
 486 2; 503 2; 504 2; 576 4; 

Name: M000704_A215001-101-xxx_NA_754094,19_PRED_MDN35_FAME_Octadecan-1-ol, n- (1TMS)
Synon: MST N: Octadecan-1-ol, n- (1TMS)
Synon: RI: 754094,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A215001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A215001-101-xxx_
Synon: MST SEL MASS: 327|97|111|115|125
Synon: METB: M000704_n-_preferred
Synon: METB N: 1-hydroxyoctadecane
Synon: METB N: 1-octadecanol
Synon: METB N: n-1-octadecanol
Synon: METB N: n-octadecanol
Synon: METB N: n-octadecyl alcohol
Synon: METB N: octadecan-1-ol
Synon: METB N: Octadecan-1-ol
Synon: METB N: Octadecan-1-ol, n-
Synon: METB N: octadecanol
Synon: METB N: stearyl alcohol
Synon: METB N: Stearylalkohol
Synon: METB CAS: 112-92-5
Synon: METB InChI: InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3
Synon: METB InChIKey: GLDOVTGHNKAZLK-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Mono, Primary)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a14820fa-cb01-4a33-9a6c-4acc3389c136.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H46OSi
MW: 342,676
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1829
Num Peaks: 99
 70 54; 71 222; 72 43; 76 92; 77 79; 
 78 4; 79 13; 80 4; 81 64; 82 43; 
 83 379; 84 42; 85 150; 86 12; 87 36; 
 88 20; 89 280; 90 27; 91 121; 92 10; 
 93 9; 95 50; 96 28; 97 439; 98 44; 
 99 86; 100 13; 101 147; 102 18; 103 484; 
 104 45; 105 18; 107 2; 109 23; 110 11; 
 111 220; 112 25; 113 45; 114 7; 115 86; 
 116 8; 117 8; 118 2; 121 2; 123 10; 
 124 6; 125 85; 126 12; 127 19; 128 2; 
 129 57; 130 7; 131 16; 132 2; 137 5; 
 138 5; 139 27; 140 6; 141 10; 143 23; 
 144 2; 145 10; 152 2; 153 12; 154 4; 
 155 5; 157 13; 159 5; 167 6; 168 2; 
 169 2; 171 11; 173 2; 181 4; 185 10; 
 187 2; 195 2; 196 2; 199 10; 213 11; 
 214 4; 224 5; 227 12; 228 5; 241 14; 
 242 2; 252 5; 255 11; 256 5; 269 5; 
 311 15; 312 5; 325 4; 327 1000; 328 409; 
 329 106; 330 16; 331 2; 341 2; 

Name: M000360_A215002-101-xxx_NA_751314,69_PRED_MDN35_FAME_Calystegine B2 (1MEOX) (5TMS)
Synon: MST N: Calystegine B2 (1MEOX) (5TMS)
Synon: RI: 751314,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A215002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A215002-101-xxx_
Synon: MST SEL MASS: 533|360|239|329|200
Synon: METB: M000360_NA_preferred
Synon: METB N: (+)-calystegine B2
Synon: METB N: (1R,2S,3R,4S,5R)-1234-tetrahydroxynortropane
Synon: METB N: (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetraol
Synon: METB N: Calystegine B2
Synon: METB N: CALYSTEGINE B2
Synon: METB CAS: 127414-85-1
Synon: METB KEGG: C10851
Synon: METB MAPMAN: Calystegine B2
Synon: METB InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
Synon: METB InChIKey: FXFBVZOJVHCEDO-IBISWUOJSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/25be4a69-d9c9-4131-a8a2-762aa8ce77cb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H56N2O4Si5
MW: 565,130
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1830
Num Peaks: 150
 82 26; 84 34; 85 34; 86 52; 87 52; 
 89 267; 90 26; 92 26; 93 52; 94 34; 
 98 34; 100 302; 101 69; 103 483; 104 43; 
 105 26; 110 26; 112 414; 113 112; 114 147; 
 115 43; 116 43; 117 103; 119 52; 124 60; 
 126 259; 127 34; 128 302; 129 147; 130 181; 
 131 172; 133 440; 134 52; 135 26; 139 181; 
 140 164; 141 43; 142 69; 143 43; 144 26; 
 145 26; 150 26; 151 78; 152 60; 153 52; 
 154 43; 155 26; 156 34; 157 26; 158 60; 
 159 26; 163 43; 165 26; 167 319; 168 155; 
 169 43; 170 43; 172 371; 173 112; 174 129; 
 175 34; 182 69; 183 26; 184 34; 186 78; 
 187 34; 188 69; 189 103; 190 43; 191 250; 
 192 43; 193 26; 197 26; 198 34; 200 405; 
 201 78; 202 60; 204 155; 205 112; 206 26; 
 211 52; 212 26; 214 43; 216 129; 217 353; 
 218 121; 219 43; 221 26; 223 60; 225 198; 
 226 60; 227 371; 228 86; 229 43; 230 69; 
 239 586; 240 190; 241 95; 242 43; 248 43; 
 251 26; 254 112; 255 43; 256 60; 257 34; 
 263 26; 267 26; 270 78; 274 103; 275 34; 
 277 26; 281 43; 282 34; 287 60; 288 69; 
 298 112; 299 34; 300 26; 305 26; 313 34; 
 314 26; 328 78; 329 379; 330 121; 331 52; 
 340 60; 341 34; 342 26; 344 26; 353 397; 
 354 147; 355 78; 356 26; 360 526; 361 164; 
 362 86; 371 362; 372 121; 373 60; 443 147; 
 444 60; 445 34; 474 43; 533 1000; 534 509; 
 535 284; 536 95; 537 34; 549 69; 550 34; 

Name: M000039_A215003-101-xxx_NA_758658,38_TRUE_MDN35_FAME_Histidine (4TMS)
Synon: MST N: Histidine (4TMS)
Synon: RI: 758658,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A215003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A215003-101-xxx_
Synon: MST SEL MASS: 326|290|428|400|154
Synon: METB: M000039_L-_preferred
Synon: METB N: (2R)-2-amino-3-(1H-imidazol-4-yl)propanoic acid
Synon: METB N: (R)-alpha-Amino-1H-imidazole-4-propionic acid
Synon: METB N: (S)-alpha-Amino-1H-imidazole-4-propionic acid
Synon: METB N: D-Histidin
Synon: METB N: D-histidine
Synon: METB N: DL-Histidine
Synon: METB N: Histidine
Synon: METB N: L-Histidine
Synon: METB CAS: 71-00-1
Synon: METB KEGG: C00135
Synon: METB MAPMAN: Histidine
Synon: METB InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
Synon: METB InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000039_D-_rare
Synon: METB N: (2R)-2-amino-3-(1H-imidazol-4-yl)propanoic acid
Synon: METB N: (R)-alpha-Amino-1H-imidazole-4-propionic acid
Synon: METB N: (S)-alpha-Amino-1H-imidazole-4-propionic acid
Synon: METB N: D-Histidin
Synon: METB N: D-histidine
Synon: METB N: DL-Histidine
Synon: METB N: Histidine
Synon: METB N: L-Histidine
Synon: METB CAS: 351-50-8
Synon: METB KEGG: C00135
Synon: METB MAPMAN: Histidine
Synon: METB InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1
Synon: METB InChIKey: HNDVDQJCIGZPNO-RXMQYKEDSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000039_DL-_correct
Synon: METB N: (2R)-2-amino-3-(1H-imidazol-4-yl)propanoic acid
Synon: METB N: (R)-alpha-Amino-1H-imidazole-4-propionic acid
Synon: METB N: (S)-alpha-Amino-1H-imidazole-4-propionic acid
Synon: METB N: D-Histidin
Synon: METB N: D-histidine
Synon: METB N: DL-Histidine
Synon: METB N: Histidine
Synon: METB N: L-Histidine
Synon: METB CAS: 4998-57-6
Synon: METB KEGG: C00135
Synon: METB MAPMAN: Histidine
Synon: METB InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)
Synon: METB InChIKey: HNDVDQJCIGZPNO-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9ccfe6a9-d184-43bf-8693-5e30cccf2454.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H41N3O2Si4
MW: 443,880
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1831
Num Peaks: 221
 70 88; 71 49; 72 160; 76 37; 77 88; 
 78 15; 79 59; 80 5; 81 48; 82 27; 
 83 53; 84 131; 85 69; 86 44; 87 16; 
 88 3; 92 6; 93 12; 94 8; 95 15; 
 96 11; 97 14; 98 42; 99 21; 100 1000; 
 101 117; 102 54; 103 104; 104 11; 105 9; 
 108 2; 109 4; 110 23; 111 26; 112 65; 
 113 37; 114 25; 115 23; 116 17; 117 45; 
 118 5; 119 13; 121 5; 123 7; 124 16; 
 125 13; 126 16; 127 13; 128 7; 129 9; 
 130 131; 131 127; 132 49; 133 106; 134 17; 
 135 13; 136 4; 137 15; 138 9; 139 34; 
 140 8; 141 8; 142 12; 143 15; 144 7; 
 145 6; 146 56; 150 12; 151 19; 152 7; 
 153 303; 154 300; 155 128; 156 29; 157 11; 
 158 14; 160 5; 161 4; 163 10; 164 5; 
 165 11; 166 54; 167 26; 168 9; 169 5; 
 170 11; 171 6; 172 207; 173 39; 174 30; 
 175 6; 178 3; 179 4; 180 5; 181 9; 
 182 11; 183 9; 184 41; 185 10; 186 3; 
 187 4; 188 10; 189 7; 190 11; 191 541; 
 192 91; 193 47; 194 9; 195 8; 196 3; 
 197 5; 198 9; 199 4; 200 7; 202 8; 
 203 3; 204 31; 205 11; 206 7; 208 9; 
 209 5; 210 4; 211 45; 212 14; 213 10; 
 216 1; 217 15; 218 6; 219 3; 220 6; 
 222 8; 223 6; 224 7; 225 21; 226 299; 
 227 160; 228 46; 229 9; 230 4; 232 7; 
 236 4; 237 9; 238 71; 239 25; 240 8; 
 241 3; 243 2; 245 3; 246 63; 247 13; 
 248 8; 252 10; 253 6; 254 27; 255 9; 
 256 4; 258 2; 260 4; 263 3; 266 3; 
 267 54; 271 3; 272 1; 274 2; 275 12; 
 276 2; 285 2; 289 5; 290 661; 291 182; 
 292 81; 293 10; 294 6; 296 3; 301 4; 
 310 30; 311 11; 312 7; 313 3; 317 1; 
 325 14; 326 620; 327 199; 328 84; 329 28; 
 331 2; 338 5; 340 5; 344 2; 347 1; 
 349 3; 354 1; 365 2; 369 14; 382 2; 
 384 1; 385 2; 398 1; 399 5; 400 126; 
 401 69; 402 37; 403 12; 404 3; 418 3; 
 422 3; 426 1; 427 18; 428 259; 429 105; 
 430 51; 431 11; 442 2; 443 4; 498 1; 
 511 1; 515 1; 530 1; 534 2; 566 1; 
 570 3; 

Name: M000647_A215004-101-xxx_NA_755144_PRED_MDN35_FAME_Cinnamic acid, 4-amino-, trans- (2TMS)
Synon: MST N: Cinnamic acid, 4-amino-, trans- (2TMS)
Synon: RI: 755144
Synon: RI MDN35 FAME: PRED
Synon: MST: A215004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A215004-101-xxx_
Synon: MST SEL MASS: 307|292|218|248|174
Synon: METB: M000647_E-_preferred
Synon: METB N: Cinnamic acid, 4-amino-
Synon: METB N: Cinnamic acid, 4-amino-, trans-
Synon: METB InChI: InChI=1S/C9H9NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,10H2,(H,11,12)/b6-3+
Synon: METB InChIKey: JOLPMPPNHIACPD-ZZXKWVIFSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/32b5ac75-fa6c-47b8-a464-503a92c60686.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C15H25NO2Si2
MW: 307,536
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1832
Num Peaks: 166
 70 21; 71 11; 72 36; 76 57; 77 70; 
 78 19; 79 34; 80 10; 81 10; 82 6; 
 83 27; 84 36; 85 13; 86 11; 87 17; 
 88 27; 89 133; 90 107; 91 116; 92 29; 
 93 27; 94 13; 95 13; 96 10; 97 6; 
 98 6; 99 15; 100 10; 101 29; 102 50; 
 103 59; 104 19; 105 59; 106 29; 107 19; 
 108 11; 109 6; 110 6; 111 2; 113 4; 
 114 8; 115 103; 116 149; 117 234; 118 238; 
 119 84; 120 38; 121 34; 122 10; 123 4; 
 124 4; 125 2; 127 8; 128 25; 129 21; 
 130 78; 131 76; 132 82; 133 70; 134 97; 
 135 25; 136 8; 137 2; 138 8; 139 57; 
 140 6; 141 6; 142 21; 143 46; 144 74; 
 145 211; 146 168; 150 30; 151 6; 152 2; 
 154 4; 155 4; 156 42; 157 19; 158 107; 
 159 40; 160 114; 161 27; 162 23; 163 11; 
 164 4; 165 4; 166 4; 167 2; 169 4; 
 170 17; 171 10; 172 63; 173 30; 174 229; 
 175 93; 176 130; 177 23; 178 103; 179 19; 
 180 6; 181 2; 182 2; 183 2; 184 38; 
 185 13; 186 36; 187 15; 188 46; 189 51; 
 190 101; 191 215; 192 44; 193 17; 194 2; 
 198 2; 200 13; 201 8; 202 196; 203 40; 
 204 25; 205 4; 206 4; 207 2; 208 4; 
 215 6; 216 27; 217 10; 218 1000; 219 234; 
 220 76; 221 11; 222 17; 223 4; 224 2; 
 230 2; 231 2; 232 32; 233 10; 234 13; 
 235 11; 236 2; 246 4; 247 2; 248 253; 
 249 65; 250 29; 251 6; 262 2; 276 2; 
 277 2; 291 6; 292 170; 293 59; 294 25; 
 295 4; 299 2; 300 2; 301 2; 302 2; 
 306 30; 307 404; 308 114; 309 44; 310 8; 
 311 2; 

Name: M000853_A215005-101-xxx_NA_753459,19_PRED_MDN35_FAME_Indole-3-lactic acid (2TMS)
Synon: MST N: Indole-3-lactic acid (2TMS)
Synon: RI: 753459,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A215005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A215005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000853_DL-_correct
Synon: METB N: (2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid
Synon: METB N: (R)-indole-3-lactic acid
Synon: METB N: 2-hydroxy-3-(1H-indol-3-yl)propanoic acid
Synon: METB N: 3-(3-Indolyl)-2-hydroxypropanoic acid
Synon: METB N: 3-(indol-3-yl)lactic acid
Synon: METB N: alpha-Hydroxy-1H-indole-3-propanoic acid
Synon: METB N: DL- 3- (3- Indolyl)- milchsäure
Synon: METB N: DL-3-Indolelactic acid
Synon: METB N: indole-3-lactic acid
Synon: METB N: Indole-3-lactic acid
Synon: METB N: Indole-3-lactic acid, D-
Synon: METB N: Indole-3-lactic acid, DL-
Synon: METB N: Indole-3-lactic acid, L-
Synon: METB CAS: 832-97-3
Synon: METB KEGG: C02043
Synon: METB InChI: InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
Synon: METB InChIKey: XGILAAMKEQUXLS-UHFFFAOYSA-N
Synon: METB CLASS: Indole
Synon: METB: M000853_L-_rare
Synon: METB N: (2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid
Synon: METB N: (R)-indole-3-lactic acid
Synon: METB N: 2-hydroxy-3-(1H-indol-3-yl)propanoic acid
Synon: METB N: 3-(3-Indolyl)-2-hydroxypropanoic acid
Synon: METB N: 3-(indol-3-yl)lactic acid
Synon: METB N: alpha-Hydroxy-1H-indole-3-propanoic acid
Synon: METB N: DL- 3- (3- Indolyl)- milchsäure
Synon: METB N: DL-3-Indolelactic acid
Synon: METB N: indole-3-lactic acid
Synon: METB N: Indole-3-lactic acid
Synon: METB N: Indole-3-lactic acid, D-
Synon: METB N: Indole-3-lactic acid, DL-
Synon: METB N: Indole-3-lactic acid, L-
Synon: METB CAS: 1821-52-9
Synon: METB KEGG: C02043
Synon: METB InChI: InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m1/s1
Synon: METB InChIKey: XGILAAMKEQUXLS-SNVBAGLBSA-N
Synon: METB CLASS: Indole
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0f51c720-a39b-4c81-8b07-bb724675eda4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C17H27NO3Si2
MW: 349,573
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1833
Num Peaks: 285
 70 3; 71 5; 72 10; 76 16; 77 65; 
 78 7; 79 1; 81 0; 82 0; 83 3; 
 84 1; 85 3; 86 2; 87 5; 88 4; 
 89 15; 90 5; 91 3; 92 0; 93 0; 
 94 0; 97 2; 98 0; 99 1; 100 0; 
 101 8; 102 33; 103 53; 104 7; 105 3; 
 106 1; 107 0; 108 0; 109 0; 110 0; 
 111 1; 113 3; 114 5; 115 29; 116 8; 
 117 14; 118 2; 119 2; 120 0; 121 0; 
 122 0; 123 0; 124 0; 125 0; 126 0; 
 127 2; 128 21; 129 26; 130 1000; 131 116; 
 132 9; 133 16; 134 3; 135 2; 140 3; 
 141 4; 142 11; 143 11; 144 5; 145 2; 
 146 1; 150 0; 151 0; 152 0; 153 0; 
 154 2; 155 1; 156 3; 157 3; 158 3; 
 159 1; 160 2; 161 0; 162 0; 163 1; 
 164 0; 165 0; 168 0; 169 1; 170 10; 
 171 1; 172 1; 173 0; 174 3; 175 1; 
 176 0; 177 2; 178 0; 179 0; 183 0; 
 184 2; 185 2; 186 2; 187 1; 188 1; 
 189 0; 190 0; 191 0; 195 0; 196 0; 
 198 1; 199 0; 200 6; 201 1; 202 5; 
 203 1; 204 3; 205 2; 206 0; 207 0; 
 208 0; 210 0; 211 0; 212 0; 213 0; 
 214 0; 215 2; 216 12; 217 2; 218 1; 
 219 2; 220 5; 221 1; 222 0; 223 0; 
 224 0; 228 0; 229 0; 230 1; 231 2; 
 232 13; 233 3; 234 1; 237 0; 238 0; 
 240 0; 241 0; 242 0; 243 0; 244 10; 
 245 2; 246 0; 248 0; 252 0; 258 1; 
 259 35; 260 8; 261 3; 262 1; 264 0; 
 266 0; 268 0; 272 0; 273 0; 275 0; 
 276 0; 277 0; 278 0; 279 0; 288 0; 
 289 0; 290 0; 291 0; 292 0; 293 0; 
 296 0; 304 0; 305 0; 306 11; 307 4; 
 308 1; 309 0; 310 0; 314 0; 315 0; 
 318 0; 319 0; 320 0; 324 0; 326 0; 
 327 2; 328 0; 334 2; 335 1; 336 0; 
 337 0; 339 0; 343 0; 349 10; 350 3; 
 351 1; 352 0; 353 0; 354 0; 358 0; 
 359 0; 360 0; 362 0; 365 0; 367 0; 
 369 0; 373 0; 377 0; 378 0; 381 0; 
 385 0; 386 0; 387 0; 388 0; 393 0; 
 394 0; 395 0; 397 0; 404 0; 409 0; 
 411 0; 416 0; 418 0; 420 0; 424 0; 
 427 0; 429 0; 433 0; 434 0; 436 0; 
 437 0; 439 0; 441 0; 443 0; 446 0; 
 447 0; 451 0; 452 0; 453 0; 462 0; 
 463 0; 465 0; 466 0; 467 0; 473 0; 
 479 0; 484 0; 486 0; 487 0; 491 0; 
 494 0; 498 0; 500 0; 502 0; 504 0; 
 507 0; 510 0; 511 0; 513 0; 521 0; 
 530 0; 533 0; 542 0; 545 0; 547 0; 
 548 0; 551 0; 557 0; 558 0; 562 0; 
 564 0; 565 0; 566 0; 569 0; 572 0; 
 574 0; 576 0; 582 0; 585 0; 587 0; 
 589 0; 590 0; 593 0; 594 0; 595 0; 

Name: M001051_A215006-101-xxx_NA_739759,38_TRUE_MDN35_FAME_Leucyl-glycyl-glycine (4TMS)
Synon: MST N: Leucyl-glycyl-glycine (4TMS)
Synon: RI: 739759,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A215006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A215006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001051_NA_correct
Synon: METB N: [2-((S)-2-Amino-4-methyl-pentanoylamino)-acetylamino]-acetic acid
Synon: METB N: [2-(2-Amino-4-methyl-pentanoylamino)-acetylamino]-acetic acid
Synon: METB N: Leucyl-glycyl-glycine
Synon: METB N: Leu-Gly-Gly
Synon: METB N: L-Leucyl-glycyl-glycine
Synon: METB CAS: 1187-50-4
Synon: METB InChI: InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1
Synon: METB InChIKey: VWHGTYCRDRBSFI-ZETCQYMHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e1a4315d-a7f3-4349-9838-d1d2d991e248.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H51N3O4Si4
MW: 534,001
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1834
Num Peaks: 312
 70 21; 71 10; 72 58; 76 20; 77 30; 
 78 3; 79 5; 80 1; 81 5; 82 7; 
 83 4; 84 19; 85 11; 86 83; 87 15; 
 88 14; 89 5; 90 2; 91 1; 92 1; 
 93 3; 94 1; 95 4; 96 3; 97 6; 
 98 31; 99 20; 100 139; 101 42; 102 178; 
 103 33; 104 9; 105 3; 106 0; 107 0; 
 108 1; 109 1; 110 2; 111 2; 112 4; 
 113 7; 114 13; 115 38; 116 70; 117 26; 
 118 8; 119 5; 120 1; 121 1; 122 0; 
 123 1; 124 1; 125 3; 126 4; 127 5; 
 128 19; 129 14; 130 42; 131 32; 132 17; 
 133 43; 134 7; 135 4; 136 1; 137 1; 
 138 0; 139 1; 140 4; 141 11; 142 42; 
 143 30; 144 18; 145 4; 146 8; 150 2; 
 151 1; 152 1; 153 2; 154 2; 155 5; 
 156 28; 157 23; 158 1000; 159 150; 160 52; 
 161 7; 162 2; 163 2; 164 1; 165 1; 
 166 1; 167 2; 168 2; 169 7; 170 6; 
 171 104; 172 25; 173 8; 174 17; 175 5; 
 176 4; 177 1; 178 0; 180 1; 181 1; 
 182 1; 183 3; 184 8; 185 15; 186 5; 
 187 3; 188 8; 189 3; 190 6; 191 4; 
 192 1; 193 0; 194 0; 195 1; 196 2; 
 197 7; 198 2; 199 4; 200 3; 201 2; 
 202 3; 203 2; 204 6; 205 2; 206 1; 
 207 0; 208 0; 209 0; 210 1; 211 1; 
 212 1; 213 6; 214 3; 215 5; 216 6; 
 217 4; 218 25; 219 9; 220 4; 221 2; 
 222 1; 223 0; 224 1; 225 1; 226 1; 
 227 2; 228 1; 229 14; 230 9; 231 3; 
 232 13; 233 3; 234 1; 236 0; 237 0; 
 238 1; 239 1; 240 1; 241 3; 242 2; 
 243 4; 244 3; 245 8; 246 7; 247 2; 
 248 1; 249 0; 250 0; 253 0; 254 1; 
 255 1; 256 1; 257 6; 258 5; 259 13; 
 260 4; 261 66; 262 15; 263 6; 264 1; 
 265 0; 267 0; 268 1; 269 1; 270 1; 
 271 7; 272 2; 273 9; 274 2; 275 1; 
 276 0; 277 0; 282 0; 285 1; 286 1; 
 287 9; 288 2; 289 1; 290 0; 291 0; 
 292 0; 296 1; 297 0; 298 1; 299 1; 
 300 1; 301 1; 302 0; 303 1; 304 1; 
 305 0; 311 0; 312 0; 313 1; 314 2; 
 315 2; 316 1; 317 2; 318 2; 319 1; 
 320 0; 327 5; 328 2; 329 1; 330 0; 
 331 1; 332 2; 333 31; 334 11; 335 5; 
 336 1; 337 0; 339 0; 341 0; 343 1; 
 344 0; 345 0; 348 0; 349 0; 350 0; 
 354 1; 355 0; 356 0; 357 0; 358 0; 
 359 3; 360 1; 361 6; 362 2; 363 1; 
 371 0; 372 0; 373 0; 374 1; 375 17; 
 376 8; 377 6; 378 2; 379 1; 385 0; 
 386 3; 387 15; 388 6; 389 3; 390 1; 
 399 0; 400 1; 401 3; 402 2; 403 1; 
 404 0; 415 0; 417 0; 418 0; 419 0; 
 428 1; 429 3; 430 2; 431 1; 432 0; 
 442 0; 443 1; 444 1; 445 1; 446 1; 
 447 4; 448 3; 449 3; 450 1; 451 0; 
 467 0; 475 0; 476 1; 477 1; 478 1; 
 479 0; 517 1; 518 7; 519 4; 520 2; 
 521 1; 522 0; 532 0; 533 2; 534 2; 
 535 1; 536 0; 

Name: M000000_A215008-101-xxx_NA_753209,31_PRED_MDN35_FAME_D215058
Synon: MST N: D215058
Synon: RI: 753209,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A215008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A215008-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/115af4cd-d9bf-4602-9875-06f7d0200ba6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1835
Num Peaks: 89
 70 60; 71 66; 72 151; 76 102; 77 104; 
 78 12; 79 50; 80 17; 81 95; 82 20; 
 83 26; 84 104; 85 52; 86 13; 87 26; 
 88 14; 89 178; 90 10; 91 10; 97 22; 
 98 12; 99 49; 100 896; 101 426; 102 44; 
 103 519; 104 35; 105 17; 111 21; 113 25; 
 114 6; 115 38; 116 74; 117 181; 118 8; 
 119 23; 127 8; 129 345; 130 53; 131 105; 
 132 12; 133 216; 134 16; 135 10; 141 6; 
 142 5; 143 72; 144 9; 145 18; 150 4; 
 152 4; 155 16; 156 6; 157 35; 159 6; 
 163 8; 169 82; 170 7; 171 13; 173 109; 
 174 104; 175 25; 177 7; 189 129; 190 27; 
 191 90; 192 4; 203 20; 204 1000; 205 193; 
 206 74; 207 14; 217 327; 218 143; 219 36; 
 220 10; 221 6; 231 22; 232 6; 233 95; 
 234 14; 239 4; 243 17; 257 8; 259 10; 
 263 21; 305 12; 331 48; 332 9; 

Name: M000079_A216001-101-xxx_NA_709268,62_TRUE_MDN35_FAME_Noradrenaline (5TMS)
Synon: MST N: Noradrenaline (5TMS)
Synon: RI: 709268,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A216001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A216001-101-xxx_
Synon: MST SEL MASS: 174|355|327|514|424
Synon: METB: M000079_L-_preferred
Synon: METB N: (&#8722;)-Norepinephrine
Synon: METB N: (-)- Norepinephrine
Synon: METB N: (-)-arterenol
Synon: METB N: (-)-Arterenol free base
Synon: METB N: (-)-noradrenaline
Synon: METB N: (-)-norepinephrine
Synon: METB N: (-)-Norepinephrine
Synon: METB N: (R)-(-)-norepinephrine
Synon: METB N: (R)-4-(2-amino-1-hydroxyethyl)-1,2-benzenediol
Synon: METB N: (R)-noradrenaline
Synon: METB N: (R)-norepinephrine
Synon: METB N: 1,2- Benzenediol
Synon: METB N: 4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol
Synon: METB N: 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
Synon: METB N: Arterenol
Synon: METB N: Benzene-1,2-diol, 4-(2-amino-1-hydroxyethyl)-
Synon: METB N: L-Noradrenaline
Synon: METB N: L-NOREPINEPHRINE
Synon: METB N: Noradrenaline
Synon: METB N: norepinefrina
Synon: METB N: Norepinephrine
Synon: METB N: norepinephrinum
Synon: METB CAS: 138-65-8
Synon: METB KEGG: C00547
Synon: METB MAPMAN: Noradrenaline
Synon: METB InChI: InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
Synon: METB InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
Synon: METB CLASS: Amine (Aromatic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3aea26f8-8b7d-4864-ab5e-f1cacb05d741.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H51NO3Si5
MW: 530,084
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1838
Num Peaks: 107
 70 2; 71 2; 72 9; 76 3; 83 4; 
 86 170; 87 16; 88 7; 89 4; 91 5; 
 100 74; 101 10; 102 10; 103 8; 104 3; 
 105 6; 113 2; 114 3; 115 5; 116 7; 
 117 13; 118 4; 119 7; 121 2; 129 2; 
 130 23; 131 21; 132 8; 133 25; 134 5; 
 135 5; 137 2; 144 6; 145 3; 146 3; 
 150 2; 158 7; 159 2; 160 2; 161 3; 
 162 2; 163 2; 165 2; 172 8; 173 3; 
 174 1000; 175 208; 176 95; 177 17; 178 5; 
 179 33; 180 6; 181 3; 188 3; 189 2; 
 190 3; 191 5; 192 6; 193 15; 194 4; 
 195 3; 205 2; 207 6; 208 2; 209 4; 
 218 5; 219 3; 221 3; 222 2; 223 4; 
 224 1; 233 2; 235 4; 237 10; 238 3; 
 248 4; 249 2; 250 2; 251 12; 252 3; 
 253 3; 264 7; 265 9; 266 3; 267 17; 
 268 6; 269 3; 279 3; 280 3; 281 13; 
 282 4; 325 1; 339 4; 340 2; 352 7; 
 353 5; 354 4; 355 83; 356 29; 357 13; 
 358 5; 367 2; 424 6; 425 3; 514 12; 
 515 8; 516 5; 

Name: M000000_A216002-101-xxx_NA_755245,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 755245,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A216002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A216002-101-xxx_
Synon: MST SEL MASS: 174|217|519|103|307
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/be95cf48-534b-4dcb-9aad-25ba3e325aa4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1839
Num Peaks: 64
 79 3; 86 648; 87 32; 89 164; 101 54; 
 102 92; 103 884; 104 89; 105 15; 107 4; 
 116 48; 117 223; 118 15; 128 23; 129 135; 
 130 59; 131 43; 133 73; 134 13; 143 7; 
 146 44; 158 15; 173 10; 174 1000; 175 179; 
 176 59; 179 13; 185 40; 188 19; 189 63; 
 190 12; 199 12; 200 18; 201 4; 204 81; 
 205 147; 206 21; 207 12; 215 6; 216 31; 
 217 394; 218 78; 219 21; 230 4; 241 69; 
 242 18; 243 15; 254 10; 259 12; 267 15; 
 272 59; 277 19; 287 45; 288 15; 305 23; 
 307 73; 314 29; 315 28; 316 7; 319 10; 
 345 28; 519 22; 520 9; 574 1; 

Name: M000000_A216003-101-xxx_NA_752150,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 752150,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A216003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A216003-101-xxx_
Synon: MST SEL MASS: 345|229|217|174|519
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1c960d68-9b1a-49a2-bebd-06ca1ea75f6b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1840
Num Peaks: 101
 72 86; 80 31; 84 43; 86 62; 88 136; 
 93 19; 94 19; 100 37; 103 1000; 104 111; 
 105 74; 107 25; 108 19; 114 43; 116 117; 
 117 531; 118 56; 119 43; 127 31; 128 43; 
 129 284; 130 105; 131 99; 132 25; 133 284; 
 134 43; 135 31; 140 25; 141 37; 142 160; 
 143 93; 144 74; 145 19; 146 160; 150 19; 
 151 19; 155 25; 157 167; 158 86; 163 19; 
 168 56; 169 56; 172 43; 173 99; 174 265; 
 175 43; 179 19; 180 25; 181 19; 184 19; 
 189 123; 191 74; 196 19; 197 86; 198 43; 
 200 68; 201 25; 202 19; 203 31; 204 105; 
 205 370; 206 86; 207 56; 216 25; 217 475; 
 218 117; 219 37; 221 74; 228 25; 229 154; 
 230 37; 231 19; 232 25; 243 56; 256 43; 
 257 43; 259 19; 269 25; 311 31; 313 25; 
 314 68; 315 43; 319 49; 320 19; 339 37; 
 343 25; 344 31; 345 160; 346 56; 347 25; 
 357 37; 370 31; 371 25; 375 31; 429 37; 
 433 19; 435 19; 519 62; 520 19; 521 19; 
 523 19; 

Name: M000000_A216004-101-xxx_NA_752036,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 752036,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A216004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A216004-101-xxx_
Synon: MST SEL MASS: 316|369|384|301|202
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/77bb303d-227d-4088-8318-636af111a426.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1841
Num Peaks: 118
 70 68; 72 168; 76 73; 77 183; 78 73; 
 79 178; 80 37; 81 152; 84 162; 86 58; 
 87 52; 88 21; 89 147; 90 42; 91 79; 
 92 37; 93 84; 94 21; 95 84; 96 79; 
 97 42; 100 272; 101 58; 102 47; 103 194; 
 104 31; 105 63; 106 26; 107 58; 109 26; 
 114 21; 115 126; 116 47; 117 115; 119 37; 
 120 31; 121 37; 126 21; 127 31; 128 79; 
 129 26; 130 157; 131 73; 132 26; 133 89; 
 135 63; 140 63; 142 52; 143 126; 144 21; 
 145 99; 146 42; 153 42; 155 37; 156 42; 
 158 52; 159 21; 160 68; 161 26; 163 26; 
 169 42; 170 21; 171 26; 172 99; 173 73; 
 174 262; 178 31; 180 21; 186 204; 187 63; 
 188 42; 190 26; 197 21; 198 21; 200 79; 
 201 58; 202 461; 203 105; 205 21; 207 21; 
 213 31; 214 21; 216 152; 217 1000; 218 157; 
 219 37; 227 99; 228 79; 229 31; 243 37; 
 244 31; 247 68; 272 31; 275 42; 276 21; 
 281 37; 299 21; 300 31; 301 257; 302 84; 
 303 31; 310 37; 315 21; 316 644; 317 209; 
 318 68; 319 37; 349 31; 361 47; 369 272; 
 370 105; 371 42; 383 21; 384 126; 385 37; 
 386 31; 411 21; 529 21; 

Name: M000000_A216005-101-xxx_NA_753207,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 753207,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A216005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A216005-101-xxx_
Synon: MST SEL MASS: 357|387|217|299|315
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e90f58ea-6c4b-4407-bfa0-d21e2054309d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1842
Num Peaks: 62
 72 880; 84 640; 101 547; 103 640; 116 427; 
 119 133; 124 93; 126 107; 129 720; 130 213; 
 131 360; 133 760; 134 133; 139 107; 142 120; 
 144 67; 151 147; 154 120; 155 280; 156 107; 
 157 120; 167 80; 170 107; 183 67; 186 147; 
 189 107; 191 93; 195 80; 197 93; 208 67; 
 217 853; 218 240; 228 160; 232 40; 252 40; 
 256 320; 257 160; 273 67; 286 40; 299 880; 
 300 293; 301 93; 315 1000; 316 240; 317 187; 
 343 40; 351 40; 357 480; 365 40; 386 147; 
 387 493; 388 200; 389 133; 436 67; 458 80; 
 472 67; 479 53; 490 40; 491 67; 519 40; 
 537 67; 572 40; 

Name: M000000_A216006-101-xxx_NA_754061,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 754061,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A216006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A216006-101-xxx_
Synon: MST SEL MASS: 204|217|155|444|467
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/52da2f72-199e-4cd2-b190-f9f74f93e5bd.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1843
Num Peaks: 116
 76 4; 77 3; 81 6; 82 22; 83 3; 
 84 7; 85 6; 87 5; 89 15; 97 3; 
 99 5; 100 12; 101 21; 102 4; 103 112; 
 104 10; 105 5; 111 3; 113 7; 114 3; 
 115 8; 116 12; 117 54; 118 5; 119 15; 
 127 4; 129 109; 130 13; 131 35; 132 5; 
 133 51; 134 6; 135 6; 140 10; 141 4; 
 142 5; 143 29; 144 4; 145 17; 150 3; 
 154 23; 155 59; 156 8; 157 17; 158 4; 
 159 8; 161 4; 163 7; 169 16; 170 3; 
 171 5; 172 12; 173 15; 174 6; 175 7; 
 177 7; 183 4; 185 3; 187 46; 189 61; 
 190 11; 191 77; 192 13; 193 6; 200 86; 
 201 16; 202 4; 204 1000; 205 215; 206 96; 
 207 14; 208 5; 213 9; 214 7; 215 7; 
 217 370; 218 101; 219 41; 220 10; 221 8; 
 228 4; 229 6; 230 4; 231 23; 232 4; 
 233 21; 234 4; 242 7; 243 19; 244 5; 
 245 7; 246 4; 257 4; 259 5; 261 14; 
 263 5; 271 5; 273 4; 287 3; 288 4; 
 291 11; 292 5; 305 22; 306 8; 307 4; 
 314 7; 317 5; 319 7; 331 12; 332 10; 
 333 7; 345 6; 361 13; 362 4; 372 5; 
 444 5; 

Name: M000185_A216007-101-xxx_NA_755498,5_PRED_MDN35_FAME_Indole-3-butanoic acid, 1H- (1TMS)
Synon: MST N: Indole-3-butanoic acid, 1H- (1TMS)
Synon: RI: 755498,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A216007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A216007-101-xxx_
Synon: MST SEL MASS: 143|130|275|260|242
Synon: METB: M000185_no_preferred
Synon: METB N: 1H-indole-3-butanoic acid
Synon: METB N: 3-INDOLEBUTYRIC ACID
Synon: METB N: 3-indolyl-gamma-butyric acid
Synon: METB N: 4-(1H-indol-3-yl)butanoic acid
Synon: METB N: 4-(3-Indolyl)butanoic acid
Synon: METB N: 4-(indol-3-yl)butyric acid
Synon: METB N: 4-indol-3-ylbutyric acid
Synon: METB N: IBA
Synon: METB N: Indole -3-butyric acid
Synon: METB N: indole-3-butanoic acid
Synon: METB N: Indole-3-butanoic acid, 1H-
Synon: METB N: indole-3-butyric acid
Synon: METB N: Indole-3-butyric acid
Synon: METB N: Indolebutyric acid
Synon: METB N: Seradix
Synon: METB CAS: 133-32-4
Synon: METB KEGG: C11284
Synon: METB MAPMAN: Indole-3-butyrate
Synon: METB InChI: InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
Synon: METB InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N
Synon: METB CLASS: Indole
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c0e0ac6a-fb36-41ca-bc0c-7c1174b0e40c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C15H21NO2Si
MW: 275,419
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1844
Num Peaks: 115
 71 32; 72 14; 76 27; 77 99; 78 9; 
 83 6; 85 22; 86 7; 87 4; 88 9; 
 89 5; 90 13; 92 5; 93 9; 96 5; 
 97 11; 98 4; 99 14; 102 41; 103 68; 
 104 10; 112 3; 113 24; 115 59; 116 17; 
 117 62; 118 13; 120 4; 127 29; 128 32; 
 129 123; 130 962; 131 107; 132 14; 134 8; 
 135 4; 137 7; 138 3; 141 23; 142 8; 
 143 1000; 144 138; 145 13; 150 14; 154 23; 
 155 36; 156 31; 157 45; 158 15; 167 35; 
 168 25; 169 7; 170 6; 173 5; 175 3; 
 177 11; 178 9; 182 3; 184 12; 185 26; 
 186 23; 187 6; 188 6; 191 14; 194 6; 
 197 7; 200 4; 202 12; 203 4; 204 4; 
 206 3; 207 17; 209 7; 216 3; 217 5; 
 218 4; 220 4; 221 17; 223 8; 226 9; 
 230 3; 233 7; 234 3; 240 4; 242 55; 
 243 8; 248 3; 250 6; 252 4; 260 90; 
 261 22; 263 5; 267 3; 269 5; 274 8; 
 275 202; 276 51; 277 6; 278 4; 285 5; 
 293 3; 295 3; 296 4; 299 3; 308 4; 
 327 4; 342 4; 352 3; 357 4; 375 3; 
 378 3; 424 3; 428 4; 476 3; 565 3; 

Name: M000000_A216008-101-xxx_NA_754181,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 754181,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A216008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A216008-101-xxx_
Synon: MST SEL MASS: 204|217|267|369|174
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e9089202-9e6d-402b-933d-4578c3a33fc0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1845
Num Peaks: 28
 77 201; 79 1000; 83 251; 84 201; 89 201; 
 100 503; 101 151; 103 698; 117 352; 129 251; 
 131 302; 133 302; 155 151; 156 251; 174 251; 
 186 101; 204 648; 205 251; 207 151; 217 503; 
 218 151; 221 151; 267 201; 271 151; 355 101; 
 369 151; 373 151; 445 50; 

Name: M001052_A216012-101-xxx_NA_785347,88_TRUE_MDN35_FAME_Tryptamine, 1-methyl- (2TMS)
Synon: MST N: Tryptamine, 1-methyl- (2TMS)
Synon: RI: 785347,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A216012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A216012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001052_NA_correct
Synon: METB N: Tryptamine, 1-methyl-
Synon: METB InChI: InChI=1S/C11H14N2/c1-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6-7,12H2,1H3
Synon: METB InChIKey: CAAGZPJPCKMFBD-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1f17e2ca-d8e2-4759-91c1-49ad19eb8285.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C17H30N2Si2
MW: 318,605
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1846
Num Peaks: 178
 70 21; 71 14; 72 35; 76 24; 77 103; 
 78 13; 79 2; 80 1; 81 1; 82 1; 
 83 4; 84 8; 85 15; 86 648; 87 64; 
 88 28; 89 22; 90 8; 91 22; 92 3; 
 93 1; 94 0; 95 1; 96 0; 97 1; 
 98 2; 99 10; 100 308; 101 65; 102 90; 
 103 54; 104 10; 105 4; 106 1; 107 1; 
 108 0; 109 0; 110 0; 111 1; 112 1; 
 113 12; 114 14; 115 98; 116 57; 117 81; 
 118 16; 119 6; 120 2; 121 1; 122 1; 
 123 0; 124 0; 125 1; 126 2; 127 19; 
 128 63; 129 38; 130 91; 131 39; 132 14; 
 133 4; 134 3; 135 1; 136 1; 137 1; 
 138 1; 139 1; 140 4; 141 5; 142 23; 
 143 87; 144 330; 145 53; 146 80; 150 1; 
 151 0; 152 1; 153 1; 154 5; 155 3; 
 156 14; 157 18; 158 31; 159 8; 160 6; 
 161 2; 162 2; 163 0; 164 0; 167 0; 
 168 1; 169 3; 170 4; 171 2; 172 14; 
 173 5; 174 1000; 175 208; 176 100; 177 12; 
 178 2; 179 0; 180 0; 181 0; 182 1; 
 183 1; 184 6; 185 3; 186 9; 187 6; 
 188 11; 189 3; 190 1; 191 0; 192 0; 
 193 0; 196 0; 197 1; 198 4; 199 3; 
 200 7; 201 3; 202 37; 203 9; 204 4; 
 205 1; 206 0; 211 0; 212 0; 213 5; 
 214 7; 215 25; 216 7; 217 2; 218 1; 
 219 0; 226 0; 227 1; 228 1; 229 18; 
 230 4; 231 1; 232 0; 241 0; 242 0; 
 243 1; 244 0; 245 1; 246 0; 255 0; 
 257 0; 258 0; 259 0; 271 0; 272 0; 
 273 0; 274 0; 275 0; 281 0; 285 0; 
 287 1; 288 0; 301 0; 302 0; 303 34; 
 304 10; 305 4; 306 1; 307 0; 308 0; 
 316 0; 317 1; 318 6; 319 2; 320 1; 
 321 0; 324 0; 579 0; 

Name: M001048_A216013-101-xxx_NA_799823,25_TRUE_MDN35_FAME_Kynurenine (2TMS)
Synon: MST N: Kynurenine (2TMS)
Synon: RI: 799823,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A216013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A216013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001048_NA_correct
Synon: METB N: 2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
Synon: METB N: 3-(2-aminobenzoyl)-alanine
Synon: METB N: kynurenine
Synon: METB N: Kynurenine
Synon: METB KEGG: C00328
Synon: METB InChI: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)
Synon: METB InChIKey: YGPSJZOEDVAXAB-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cc6a3e6e-a912-4961-b958-bbf388b537fc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H28N2O3Si2
MW: 352,577
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1847
Num Peaks: 208
 70 27; 71 14; 72 25; 76 52; 77 55; 
 78 10; 79 14; 80 2; 81 2; 82 2; 
 83 5; 84 10; 85 13; 86 21; 87 25; 
 88 7; 89 29; 90 27; 91 68; 92 42; 
 93 21; 94 7; 95 5; 96 3; 97 2; 
 98 2; 99 5; 100 7; 101 10; 102 14; 
 103 17; 104 8; 105 22; 106 9; 107 7; 
 108 2; 109 1; 110 5; 111 1; 113 1; 
 114 6; 115 11; 116 19; 117 50; 118 91; 
 119 37; 120 155; 121 22; 122 4; 123 2; 
 124 1; 125 2; 126 1; 127 1; 128 9; 
 129 10; 130 112; 131 45; 132 48; 133 37; 
 134 88; 135 22; 136 15; 137 2; 138 1; 
 141 1; 142 3; 143 9; 144 49; 145 63; 
 146 97; 150 68; 151 11; 152 8; 153 2; 
 154 1; 156 4; 157 1; 158 9; 159 6; 
 160 12; 161 16; 162 18; 163 8; 164 8; 
 165 7; 166 2; 169 1; 170 2; 171 3; 
 172 10; 173 5; 174 139; 175 30; 176 39; 
 177 8; 178 13; 179 3; 180 1; 182 1; 
 183 2; 184 5; 185 3; 186 4; 187 2; 
 188 6; 189 5; 190 7; 191 15; 192 1000; 
 193 170; 194 48; 195 4; 196 1; 197 1; 
 199 1; 200 1; 201 4; 202 71; 203 16; 
 204 12; 205 7; 206 10; 207 23; 208 28; 
 209 7; 210 2; 211 4; 214 1; 215 1; 
 216 5; 217 14; 218 160; 219 52; 220 17; 
 221 36; 222 9; 223 7; 224 1; 225 1; 
 229 2; 230 4; 231 3; 232 6; 233 19; 
 234 7; 235 79; 236 17; 237 5; 238 1; 
 245 9; 246 15; 247 15; 248 6; 249 1; 
 250 1; 258 0; 261 3; 262 26; 263 7; 
 264 4; 265 3; 266 4; 267 7; 276 1; 
 277 0; 278 0; 279 2; 280 1; 281 29; 
 290 7; 291 3; 292 3; 293 2; 299 2; 
 304 1; 307 1; 319 4; 320 42; 321 12; 
 322 5; 323 1; 324 1; 327 6; 330 0; 
 334 12; 335 11; 336 4; 337 10; 338 4; 
 339 2; 341 8; 351 3; 352 23; 353 7; 
 354 3; 355 17; 356 9; 372 1; 378 1; 
 387 1; 405 1; 444 0; 499 1; 500 1; 
 538 1; 549 0; 572 1; 

Name: M001053_A216014-101-xxx_NA_743538,62_TRUE_MDN35_FAME_Octanoic acid, 3-hydroxy- (2TMS)
Synon: MST N: Octanoic acid, 3-hydroxy- (2TMS)
Synon: RI: 743538,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A216014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A216014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001053_DL-_correct
Synon: METB N: ()-3-Hydroxyoctanoic acid
Synon: METB N: 3HO
Synon: METB N: 3-hydroxycaprylic acid
Synon: METB N: 3-hydroxyoctanoic acid
Synon: METB N: 3-hydroxy-octanoic acid
Synon: METB N: 3-Hydroxyoctanoic acid
Synon: METB N: 3-OH octanoic acid
Synon: METB N: 3-OH-caprylic acid
Synon: METB N: beta-hydroxycaprylic acid
Synon: METB N: beta-hydroxyoctanoic acid
Synon: METB N: beta-OH-caprylic acid
Synon: METB N: beta-OH-octanoic acid
Synon: METB N: DL-beta-Hydroxycaprylic acid
Synon: METB N: Octanoic acid, 3-hydroxy-
Synon: METB CAS: 88930-08-9
Synon: METB InChI: InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
Synon: METB InChIKey: NDPLAKGOSZHTPH-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d1b5b0d5-8902-4a6c-b60b-f54dc2128c9b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C14H32O3Si2
MW: 304,573
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1848
Num Peaks: 482
 70 106; 71 164; 72 235; 76 207; 77 254; 
 78 43; 79 219; 80 26; 81 213; 82 46; 
 83 410; 84 86; 85 84; 86 49; 87 51; 
 88 19; 89 42; 90 10; 91 75; 92 14; 
 93 41; 94 15; 95 63; 96 50; 97 514; 
 98 60; 99 202; 100 45; 101 343; 102 30; 
 103 223; 104 19; 105 125; 106 19; 107 85; 
 108 16; 109 17; 110 9; 111 23; 112 12; 
 113 14; 114 15; 115 47; 116 89; 117 262; 
 118 34; 119 35; 120 8; 121 5; 123 16; 
 124 38; 125 643; 126 65; 127 44; 128 20; 
 129 255; 130 192; 131 62; 132 27; 133 76; 
 134 13; 135 10; 136 5; 137 8; 138 13; 
 139 7; 140 11; 141 57; 142 34; 143 1000; 
 144 136; 145 133; 146 22; 150 11; 151 11; 
 153 8; 154 2; 155 51; 156 10; 157 62; 
 158 15; 159 16; 160 16; 161 33; 162 8; 
 163 6; 164 2; 166 9; 167 9; 168 5; 
 169 8; 170 18; 171 38; 172 13; 173 244; 
 174 41; 175 66; 176 19; 177 14; 178 8; 
 179 5; 180 8; 181 10; 182 2; 183 17; 
 184 9; 185 18; 186 26; 187 12; 188 8; 
 189 15; 190 5; 191 6; 192 10; 193 5; 
 194 7; 195 8; 196 3; 197 4; 198 5; 
 199 430; 200 81; 201 24; 202 10; 203 13; 
 204 20; 205 8; 206 4; 207 2; 208 2; 
 209 7; 211 8; 212 11; 213 18; 214 56; 
 215 446; 216 83; 217 227; 218 40; 219 22; 
 220 15; 221 4; 222 7; 224 4; 225 6; 
 226 2; 228 3; 229 7; 230 5; 231 36; 
 232 13; 233 39; 234 11; 235 7; 236 1; 
 237 3; 238 4; 240 8; 241 8; 242 7; 
 243 6; 244 7; 245 11; 246 5; 247 41; 
 248 14; 249 5; 250 5; 251 5; 252 8; 
 254 6; 256 6; 257 16; 258 7; 259 9; 
 260 10; 261 6; 262 8; 263 5; 264 5; 
 266 8; 267 9; 268 12; 269 1; 272 8; 
 273 39; 274 18; 275 9; 276 11; 277 7; 
 278 4; 279 4; 280 6; 281 3; 282 3; 
 283 5; 284 10; 285 13; 286 5; 287 20; 
 288 18; 289 145; 290 41; 291 13; 292 4; 
 293 5; 294 9; 295 4; 297 1; 298 4; 
 299 7; 300 6; 301 9; 302 3; 303 3; 
 304 7; 305 84; 306 20; 307 14; 308 11; 
 309 5; 310 6; 311 10; 312 5; 313 8; 
 314 9; 315 5; 316 7; 317 2; 318 10; 
 319 2; 320 3; 321 3; 322 4; 324 3; 
 325 1; 326 4; 327 6; 328 3; 329 6; 
 330 3; 331 5; 332 5; 333 2; 335 2; 
 336 6; 337 6; 338 4; 339 3; 340 5; 
 341 2; 342 1; 343 3; 344 3; 345 5; 
 346 7; 347 8; 348 6; 349 5; 351 8; 
 352 2; 353 4; 354 7; 355 5; 356 5; 
 357 6; 358 7; 359 3; 361 10; 362 2; 
 363 10; 364 9; 365 10; 366 5; 367 6; 
 368 6; 369 3; 370 5; 371 1; 373 2; 
 374 4; 375 20; 376 13; 377 16; 379 6; 
 380 6; 381 8; 382 2; 383 6; 384 9; 
 385 3; 386 11; 387 8; 388 5; 389 5; 
 390 6; 391 5; 392 5; 394 5; 395 7; 
 396 5; 397 1; 399 5; 400 2; 401 7; 
 402 6; 404 7; 405 3; 406 4; 407 3; 
 408 3; 409 5; 410 3; 411 5; 412 6; 
 413 4; 414 3; 415 6; 417 7; 418 1; 
 419 4; 420 6; 421 3; 422 9; 423 6; 
 424 6; 425 10; 426 11; 427 7; 428 10; 
 429 4; 430 8; 431 10; 432 10; 433 9; 
 434 8; 435 10; 436 5; 437 8; 439 5; 
 440 2; 441 5; 443 3; 444 5; 445 6; 
 446 9; 447 2; 448 3; 449 3; 450 6; 
 451 4; 452 4; 453 5; 454 5; 455 6; 
 457 6; 458 3; 459 4; 460 1; 461 5; 
 462 4; 463 10; 464 4; 465 4; 466 10; 
 467 7; 468 7; 469 12; 470 12; 471 4; 
 472 2; 473 1; 474 4; 475 1; 477 3; 
 479 8; 480 9; 482 7; 484 5; 485 5; 
 486 12; 487 3; 489 6; 490 2; 491 3; 
 492 6; 493 6; 494 8; 495 4; 496 4; 
 497 7; 498 10; 499 3; 500 6; 501 7; 
 502 9; 503 10; 504 3; 505 2; 506 6; 
 507 10; 508 2; 510 6; 511 7; 512 9; 
 513 7; 514 8; 515 7; 517 6; 518 5; 
 519 10; 520 5; 521 9; 523 6; 524 2; 
 525 4; 526 7; 527 2; 529 4; 530 5; 
 531 2; 532 4; 533 8; 534 10; 535 7; 
 536 2; 537 4; 538 3; 539 5; 541 7; 
 542 4; 543 9; 544 10; 545 7; 546 4; 
 547 5; 548 6; 549 8; 550 3; 551 5; 
 552 5; 553 6; 554 5; 555 7; 556 6; 
 557 2; 558 2; 559 5; 560 3; 561 2; 
 563 7; 564 6; 565 10; 567 4; 568 3; 
 569 6; 570 6; 571 8; 572 4; 573 10; 
 575 7; 576 12; 578 8; 580 4; 582 2; 
 583 7; 584 9; 585 8; 586 3; 587 5; 
 588 6; 589 10; 590 4; 591 9; 592 6; 
 593 10; 594 2; 595 8; 596 3; 597 6; 
 598 2; 599 4; 

Name: M000000_A216015-101-xxx_NA_755510,5_PRED_MDN35_FAME_Mannose-1-phosphoric-acid_5TMS
Synon: MST N: Mannose-1-phosphoric-acid_5TMS
Synon: RI: 755510,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A216015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A216015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/adb8aca0-11da-4ea3-8f11-8db50a6a5437.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1849
Num Peaks: 243
 70 15; 71 19; 76 57; 77 83; 78 15; 
 79 19; 80 8; 81 49; 82 8; 83 15; 
 84 6; 85 25; 86 8; 87 21; 88 6; 
 89 62; 90 8; 91 13; 92 2; 93 28; 
 94 8; 95 19; 96 6; 97 19; 98 8; 
 99 30; 100 6; 101 98; 102 19; 103 291; 
 104 25; 105 30; 106 4; 107 6; 108 4; 
 109 23; 110 4; 111 25; 112 6; 113 53; 
 114 11; 115 40; 116 98; 117 142; 118 19; 
 119 30; 120 4; 121 17; 122 2; 123 4; 
 125 6; 126 6; 127 25; 128 8; 129 520; 
 130 72; 131 98; 132 53; 133 202; 134 30; 
 135 42; 136 4; 137 17; 138 2; 139 8; 
 140 2; 141 17; 142 30; 143 83; 144 21; 
 145 89; 150 15; 151 28; 152 4; 153 13; 
 154 6; 155 125; 156 25; 157 87; 158 17; 
 159 28; 160 6; 161 6; 162 2; 163 34; 
 164 6; 165 8; 166 2; 167 11; 168 2; 
 169 130; 170 72; 171 32; 172 13; 173 32; 
 174 8; 175 13; 176 4; 177 28; 178 4; 
 179 8; 180 2; 181 15; 182 8; 183 42; 
 184 6; 185 53; 186 6; 187 8; 189 47; 
 190 8; 191 187; 192 28; 193 55; 194 8; 
 195 15; 196 2; 197 6; 198 21; 199 19; 
 200 4; 201 8; 202 2; 203 55; 204 123; 
 205 38; 206 13; 207 66; 208 11; 209 13; 
 211 113; 212 15; 213 11; 215 19; 217 1000; 
 218 331; 219 127; 220 28; 221 21; 222 4; 
 223 6; 224 2; 225 32; 226 4; 227 40; 
 228 6; 229 8; 230 17; 231 28; 232 47; 
 233 40; 234 13; 235 4; 236 2; 239 2; 
 241 4; 242 15; 243 170; 244 34; 245 45; 
 246 23; 247 13; 248 4; 249 2; 253 4; 
 255 11; 256 2; 257 38; 258 13; 259 21; 
 260 6; 261 6; 265 2; 267 4; 269 6; 
 270 6; 271 51; 272 13; 273 23; 274 4; 
 275 4; 281 4; 283 34; 284 8; 285 21; 
 286 4; 287 2; 288 11; 289 8; 290 2; 
 291 4; 292 2; 295 2; 299 569; 300 138; 
 301 76; 302 13; 303 4; 304 2; 305 17; 
 306 13; 307 4; 308 2; 313 4; 314 89; 
 315 231; 316 62; 317 34; 318 8; 319 4; 
 328 4; 329 2; 331 6; 332 4; 333 4; 
 341 4; 342 2; 343 2; 345 6; 346 2; 
 347 2; 356 2; 357 11; 358 2; 359 4; 
 360 2; 361 15; 362 4; 363 8; 364 2; 
 373 6; 374 2; 378 79; 379 23; 380 11; 
 381 2; 387 2; 389 8; 390 2; 436 2; 
 450 11; 451 4; 452 2; 

Name: M000022_A217001-101-xxx_NA_766080,12_TRUE_MDN35_FAME_Cystathionine (3TMS)
Synon: MST N: Cystathionine (3TMS)
Synon: RI: 766080,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A217001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A217001-101-xxx_
Synon: MST SEL MASS: 128|218|438|202|116
Synon: METB: M000022_L-_preferred
Synon: METB N: (2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid
Synon: METB N: (R)-S-(2-Amino-2-carboxyethyl)-L-homocysteine
Synon: METB N: [R]- S- [- Amino- 2- carboxyethyl]- L- Homocysteine
Synon: METB N: 2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid
Synon: METB N: cystathionine
Synon: METB N: Cystathionine
Synon: METB N: Cystathionine, a mixture of 4 stereoisomers; L-, D-, L-allo- and D-allo-cystathionine
Synon: METB N: DL,DL-allo-Cystathionine
Synon: METB N: DL-Allocystathionine
Synon: METB N: DL-Cystathionine
Synon: METB N: L(+)-Cystathionine
Synon: METB N: L-(+)-Cystathionine
Synon: METB N: L-cystathionine
Synon: METB N: L-Cystathionine
Synon: METB N: S-(2-amino-2-carboxyethyl)homocysteine
Synon: METB N: S-(beta-amino-beta-carboxyethyl)homocysteine
Synon: METB CAS: 56-88-2
Synon: METB KEGG: C00542
Synon: METB MAPMAN: Cystathionine
Synon: METB InChI: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
Synon: METB InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000022_DL-_correct
Synon: METB N: (2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid
Synon: METB N: (R)-S-(2-Amino-2-carboxyethyl)-L-homocysteine
Synon: METB N: [R]- S- [- Amino- 2- carboxyethyl]- L- Homocysteine
Synon: METB N: 2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid
Synon: METB N: cystathionine
Synon: METB N: Cystathionine
Synon: METB N: Cystathionine, a mixture of 4 stereoisomers; L-, D-, L-allo- and D-allo-cystathionine
Synon: METB N: DL,DL-allo-Cystathionine
Synon: METB N: DL-Allocystathionine
Synon: METB N: DL-Cystathionine
Synon: METB N: L(+)-Cystathionine
Synon: METB N: L-(+)-Cystathionine
Synon: METB N: L-cystathionine
Synon: METB N: L-Cystathionine
Synon: METB N: S-(2-amino-2-carboxyethyl)homocysteine
Synon: METB N: S-(beta-amino-beta-carboxyethyl)homocysteine
Synon: METB CAS: 535-34-2
Synon: METB KEGG: C00542
Synon: METB MAPMAN: Cystathionine
Synon: METB InChI: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
Synon: METB InChIKey: ILRYLPWNYFXEMH-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f42395e9-2b6e-452b-9d6c-70bcc1072a53.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H38N2O4SSi3
MW: 438,807
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1851
Num Peaks: 101
 70 26; 71 40; 72 34; 76 40; 77 25; 
 78 8; 83 5; 84 13; 85 27; 86 27; 
 87 26; 88 172; 89 14; 90 20; 91 12; 
 98 10; 100 207; 101 24; 102 36; 103 31; 
 104 15; 105 7; 112 10; 113 4; 114 48; 
 115 35; 116 177; 117 23; 118 9; 119 8; 
 120 8; 126 10; 128 1000; 129 130; 130 78; 
 131 32; 132 28; 133 31; 134 9; 135 4; 
 140 2; 144 21; 146 32; 150 4; 156 9; 
 158 4; 159 8; 160 43; 161 13; 162 19; 
 163 11; 164 5; 172 11; 174 11; 175 4; 
 176 14; 188 53; 189 9; 190 35; 191 8; 
 192 8; 202 62; 203 18; 204 12; 205 7; 
 206 41; 208 5; 216 62; 217 9; 218 480; 
 219 138; 220 48; 221 12; 222 3; 223 3; 
 230 10; 231 10; 232 43; 245 28; 246 9; 
 247 6; 249 7; 250 1; 266 11; 267 4; 
 278 14; 279 5; 292 15; 321 12; 322 8; 
 326 4; 333 2; 413 2; 440 4; 442 1; 
 469 3; 487 1; 504 4; 515 3; 530 1; 
 546 4; 

Name: M000000_A217004-101-xxx_NA_757437,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 757437,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A217004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A217004-101-xxx_
Synon: MST SEL MASS: 204|249|117|305|263
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ca729c97-e303-49aa-a4b2-2e9dd5c0f6ae.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1852
Num Peaks: 65
 76 8; 81 10; 89 18; 101 22; 103 98; 
 104 9; 113 9; 115 9; 117 111; 118 11; 
 119 10; 129 102; 130 24; 131 46; 133 55; 
 134 8; 135 6; 143 30; 145 108; 155 8; 
 157 11; 161 7; 163 6; 169 30; 170 6; 
 175 8; 189 42; 190 10; 191 100; 192 18; 
 193 8; 204 1000; 205 222; 206 98; 207 23; 
 215 4; 217 191; 218 62; 219 65; 220 14; 
 221 14; 229 5; 231 24; 232 14; 233 8; 
 243 22; 244 5; 245 6; 257 5; 263 105; 
 264 25; 265 13; 271 17; 272 4; 291 9; 
 305 23; 306 7; 317 5; 319 9; 331 6; 
 332 5; 345 6; 361 56; 362 18; 363 11; 

Name: M000764_A217006-101-xxx_NA_734991_TRUE_MDN35_FAME_Phytol (1TMS) MP
Synon: MST N: Phytol (1TMS) MP
Synon: RI: 734991
Synon: RI MDN35 FAME: TRUE
Synon: MST: A217006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A217006-101-xxx_
Synon: MST SEL MASS: 143|123|213|157|81
Synon: METB: M000764_[R-[R*,R*-(E)]]-_correct
Synon: METB N: (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-ol
Synon: METB N: (2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
Synon: METB N: 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-
Synon: METB N: 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, (2E,7R,11R)- (9CI)
Synon: METB N: 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, [R-[R*,R*-(E)]]-
Synon: METB N: phytol
Synon: METB N: Phytol
Synon: METB N: Phytol, E-
Synon: METB N: trans-Phytol
Synon: METB CAS: 150-86-7
Synon: METB KEGG: C01389
Synon: METB InChI: InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1
Synon: METB InChIKey: BOTWFXYSPFMFNR-PYDDKJGSSA-N
Synon: METB CLASS: Alcohol (Isoprenoid)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f39b2000-4f63-4efa-85ad-817a9f3e77ab.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H48OSi
MW: 368,713
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1853
Num Peaks: 108
 70 25; 71 56; 72 12; 76 43; 77 30; 
 78 3; 79 34; 80 37; 81 197; 82 71; 
 83 64; 84 11; 85 29; 86 3; 87 5; 
 88 3; 89 14; 90 2; 91 13; 92 2; 
 93 13; 94 13; 95 108; 96 54; 97 61; 
 98 10; 99 16; 100 2; 101 25; 102 4; 
 103 58; 104 7; 105 4; 107 7; 108 4; 
 109 40; 110 18; 111 34; 112 9; 113 20; 
 114 3; 115 6; 116 9; 117 11; 118 2; 
 119 1; 121 4; 122 16; 123 171; 124 62; 
 125 16; 126 9; 127 22; 128 4; 129 11; 
 130 3; 131 2; 135 2; 136 1; 137 9; 
 138 4; 139 2; 140 1; 141 7; 142 3; 
 143 1000; 144 160; 145 59; 146 6; 150 2; 
 151 7; 152 7; 153 4; 154 1; 155 4; 
 156 5; 157 23; 158 5; 159 2; 160 1; 
 163 1; 164 1; 165 4; 166 2; 167 1; 
 169 2; 171 1; 179 2; 180 1; 181 1; 
 182 5; 183 2; 185 4; 186 1; 193 2; 
 196 3; 197 2; 208 1; 213 13; 214 3; 
 215 1; 222 1; 249 1; 277 1; 278 6; 
 279 2; 353 4; 354 1; 

Name: M000000_A217007-101-xxx_NA_757038,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 757038,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A217007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A217007-101-xxx_
Synon: MST SEL MASS: 204|217|155|444|467
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9caebc3e-f8a7-4240-81c8-128fe88b1716.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1854
Num Peaks: 226
 70 12; 71 14; 76 19; 77 15; 79 4; 
 81 32; 82 126; 83 17; 84 32; 85 28; 
 87 22; 88 8; 89 75; 90 8; 91 12; 
 95 3; 97 15; 98 9; 99 24; 100 18; 
 101 96; 103 448; 104 47; 105 27; 109 16; 
 111 19; 113 42; 114 19; 115 42; 116 57; 
 117 292; 118 25; 119 85; 120 10; 121 5; 
 125 7; 126 8; 127 21; 129 453; 130 61; 
 131 187; 132 17; 133 268; 134 33; 135 25; 
 136 4; 140 57; 141 19; 142 18; 143 151; 
 144 17; 145 96; 150 16; 151 13; 152 4; 
 153 5; 154 119; 155 314; 156 47; 157 87; 
 158 24; 159 34; 160 5; 161 23; 162 3; 
 163 32; 164 6; 165 4; 167 3; 169 81; 
 170 16; 171 27; 172 64; 173 77; 174 23; 
 175 33; 177 39; 178 8; 179 5; 180 7; 
 181 8; 182 5; 183 24; 184 5; 185 16; 
 187 241; 189 318; 190 45; 191 384; 192 63; 
 193 30; 194 5; 197 8; 200 415; 201 72; 
 202 14; 204 1000; 206 359; 207 65; 208 20; 
 209 6; 210 5; 211 9; 213 46; 214 27; 
 215 37; 217 571; 218 386; 219 195; 220 36; 
 221 38; 222 10; 223 6; 226 9; 227 10; 
 228 19; 229 31; 230 12; 231 127; 232 20; 
 233 111; 234 24; 235 13; 238 6; 240 6; 
 241 8; 242 37; 243 103; 244 24; 245 29; 
 246 22; 247 12; 248 4; 252 5; 254 9; 
 255 10; 256 12; 257 20; 258 6; 259 31; 
 260 8; 261 15; 263 23; 264 6; 265 15; 
 266 4; 268 5; 271 25; 272 7; 273 25; 
 274 10; 275 11; 277 4; 278 3; 280 6; 
 282 14; 283 4; 284 4; 286 15; 287 15; 
 288 23; 289 10; 290 10; 291 67; 292 17; 
 293 13; 298 7; 300 9; 301 8; 302 4; 
 303 14; 305 131; 306 46; 307 21; 308 7; 
 314 38; 315 14; 316 11; 317 35; 318 12; 
 319 43; 320 15; 321 15; 322 4; 328 11; 
 329 3; 330 4; 331 68; 332 53; 333 30; 
 334 13; 335 4; 342 7; 343 11; 344 3; 
 345 30; 346 10; 347 8; 354 13; 356 15; 
 357 4; 361 46; 362 13; 363 12; 369 3; 
 370 5; 372 24; 373 9; 374 5; 377 5; 
 379 4; 393 4; 402 8; 406 3; 432 9; 
 433 3; 435 11; 436 4; 444 33; 445 15; 
 446 8; 462 10; 463 4; 467 16; 468 7; 
 469 4; 

Name: M000360_A217008-101-xxx_NA_755799,31_PRED_MDN35_FAME_Calystegine B2 (1MEOX) (5TMS)
Synon: MST N: Calystegine B2 (1MEOX) (5TMS)
Synon: RI: 755799,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A217008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A217008-101-xxx_
Synon: MST SEL MASS: 533|360|239|329|200
Synon: METB: M000360_NA_preferred
Synon: METB N: (+)-calystegine B2
Synon: METB N: (1R,2S,3R,4S,5R)-1234-tetrahydroxynortropane
Synon: METB N: (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
Synon: METB N: 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetraol
Synon: METB N: Calystegine B2
Synon: METB N: CALYSTEGINE B2
Synon: METB CAS: 127414-85-1
Synon: METB KEGG: C10851
Synon: METB MAPMAN: Calystegine B2
Synon: METB InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
Synon: METB InChIKey: FXFBVZOJVHCEDO-IBISWUOJSA-N
Synon: METB CLASS: Calystegine
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/78a74833-224e-4961-9a32-cfa60806c03a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H56N2O4Si5
MW: 565,130
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1855
Num Peaks: 130
 71 13; 76 13; 84 22; 85 22; 86 26; 
 87 30; 89 195; 90 13; 93 13; 98 22; 
 100 139; 101 35; 103 238; 104 22; 105 17; 
 112 212; 113 74; 114 95; 115 26; 116 22; 
 117 35; 119 22; 125 43; 126 121; 127 13; 
 128 177; 129 74; 130 95; 131 87; 132 13; 
 133 312; 134 35; 135 17; 139 100; 140 87; 
 141 26; 142 35; 143 26; 145 17; 151 39; 
 152 22; 153 26; 154 26; 155 13; 156 17; 
 158 39; 159 13; 163 26; 167 264; 168 91; 
 169 30; 170 22; 172 242; 173 56; 174 43; 
 182 26; 183 17; 184 13; 186 48; 187 26; 
 188 30; 189 35; 190 17; 191 48; 192 13; 
 197 13; 198 13; 200 190; 201 43; 202 30; 
 204 78; 205 26; 211 30; 212 13; 214 17; 
 216 87; 217 100; 218 48; 219 17; 221 13; 
 223 30; 225 152; 226 35; 227 299; 228 65; 
 229 26; 230 39; 239 281; 240 82; 241 48; 
 242 17; 248 13; 254 22; 255 17; 256 22; 
 257 13; 270 74; 271 17; 274 43; 275 13; 
 287 26; 288 35; 298 152; 299 43; 300 26; 
 301 13; 313 17; 327 13; 328 30; 329 342; 
 330 113; 331 48; 340 17; 353 52; 354 17; 
 355 13; 360 1000; 361 294; 362 152; 363 30; 
 371 117; 372 35; 373 17; 443 26; 474 26; 
 475 13; 533 74; 534 35; 535 17; 549 22; 

Name: M000000_A217010-101-xxx_NA_757762,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 757762,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A217010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A217010-101-xxx_
Synon: MST SEL MASS: 364|230|262|274|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/53797ce1-7ccd-4a8c-8fdb-7615a7b91528.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1856
Num Peaks: 37
 71 156; 76 78; 85 156; 89 547; 100 156; 
 103 1000; 104 78; 117 312; 129 156; 130 78; 
 131 78; 133 234; 142 156; 143 391; 145 78; 
 163 78; 172 78; 189 78; 205 234; 214 78; 
 217 78; 230 922; 231 234; 232 78; 234 391; 
 235 78; 244 156; 245 78; 262 312; 263 78; 
 274 78; 288 78; 346 78; 362 78; 364 844; 
 365 234; 366 78; 

Name: M000000_A217011-101-xxx_NA_759024,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 759024,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A217011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A217011-101-xxx_
Synon: MST SEL MASS: 437|257|347|303|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c99b77b2-c067-4458-ba51-dd98354eaec8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1857
Num Peaks: 44
 84 368; 103 230; 117 144; 129 172; 131 57; 
 133 86; 141 86; 143 115; 144 57; 157 57; 
 174 29; 189 86; 191 230; 202 86; 203 57; 
 205 115; 215 86; 217 569; 218 115; 219 86; 
 229 57; 230 29; 231 57; 257 425; 258 115; 
 259 57; 277 57; 303 144; 304 57; 305 29; 
 319 144; 320 29; 331 29; 347 144; 348 57; 
 432 339; 433 115; 434 57; 437 1000; 438 368; 
 439 201; 440 57; 444 57; 534 57; 

Name: M000000_A217012-101-xxx_NA_759473,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 759473,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A217012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A217012-101-xxx_
Synon: MST SEL MASS: 458|427|297|282|386
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ef5eb9a1-b7f7-420a-a3d8-1fdf25eaa690.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1858
Num Peaks: 41
 72 101; 77 152; 89 253; 103 303; 110 101; 
 116 101; 117 545; 119 101; 133 253; 134 101; 
 143 152; 151 51; 171 51; 172 101; 189 253; 
 190 152; 191 51; 193 101; 205 1000; 206 152; 
 221 51; 242 51; 281 51; 282 303; 283 51; 
 284 51; 297 455; 298 101; 299 51; 307 51; 
 313 51; 316 51; 326 51; 328 101; 386 354; 
 387 101; 427 202; 428 51; 458 545; 459 152; 
 460 101; 

Name: M000000_A217013-101-xxx_NA_760781,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 760781,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A217013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A217013-101-xxx_
Synon: MST SEL MASS: 252|267|324|354|134
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9bc35522-cb2d-43f0-8e15-0fe1d7f1afed.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1859
Num Peaks: 33
 77 125; 79 499; 83 201; 84 125; 93 150; 
 100 348; 103 150; 107 150; 117 175; 129 175; 
 130 348; 131 125; 133 100; 134 499; 135 100; 
 155 201; 156 100; 157 75; 204 125; 217 150; 
 218 125; 219 75; 221 75; 225 100; 236 75; 
 252 1000; 253 150; 267 398; 268 75; 324 125; 
 325 75; 354 100; 369 125; 

Name: M000012_A217014-101-xxx_NA_766366_PRED_MDN35_FAME_Tryptophan (1TMS)
Synon: MST N: Tryptophan (1TMS)
Synon: RI: 766366
Synon: RI MDN35 FAME: PRED
Synon: MST: A217014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A217014-101-xxx_
Synon: MST SEL MASS: 130|276|217|159|261
Synon: METB: M000012_L-_preferred
Synon: METB N: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
Synon: METB N: (S)-2-Amino-3-(3-indolyl)propionic acid
Synon: METB N: (S)-alpha-amino-1H-indole-3-propanoic acid
Synon: METB N: (S)-alpha-Amino-beta-(3-indolyl)-propionic acid
Synon: METB N: (S)-tryptophan
Synon: METB N: Alanine, 3-indol-3-yl-
Synon: METB N: L-(-)-tryptophan
Synon: METB N: L-alpha-Amino-3-indolepropionic acid
Synon: METB N: L-beta-3-indolylalanine
Synon: METB N: L-tryptophan
Synon: METB N: L-Tryptophan
Synon: METB N: L-Tryptophane
Synon: METB N: Propanoic acid, 2-amino-3-indolyl-
Synon: METB N: Trp
Synon: METB N: Tryptophan
Synon: METB N: W
Synon: METB CAS: 73-22-3
Synon: METB KEGG: C00078
Synon: METB MAPMAN: Tryptophan
Synon: METB InChI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
Synon: METB InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a53d29a0-f8e6-4762-b3dd-6d3f6f599018.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C14H20N2O2Si
MW: 276,407
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1860
Num Peaks: 50
 72 3; 76 21; 77 76; 78 5; 79 7; 
 86 1; 87 18; 88 3; 89 11; 90 7; 
 91 4; 101 5; 102 28; 103 51; 104 6; 
 114 1; 115 14; 116 6; 117 26; 118 5; 
 128 22; 129 23; 130 1000; 131 147; 132 56; 
 133 8; 142 9; 143 5; 144 2; 146 5; 
 155 5; 156 4; 157 9; 158 17; 159 32; 
 160 6; 169 4; 170 5; 183 2; 200 2; 
 215 3; 216 3; 219 4; 232 3; 243 3; 
 244 3; 259 2; 261 5; 276 17; 277 3; 

Name: M000846_A217015-101-xxx_NA_811361,31_TRUE_MDN35_FAME_3-Indoleacetic acid, 5-methoxy- (2TMS)
Synon: MST N: 3-Indoleacetic acid, 5-methoxy- (2TMS)
Synon: RI: 811361,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A217015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A217015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000846_no_correct
Synon: METB N: (5-Methoxy-1H-indol-3-yl)-acetic acid
Synon: METB N: 2-(5-methoxy-1H-indol-3-yl)acetic acid
Synon: METB N: 5-Methoxy-3-indoleacetic acid
Synon: METB N: 5-Methoxy-3-Indoleacetic acid
Synon: METB N: Indole-3-acetic acid, 5- methoxy-
Synon: METB N: Methyl alcohol
Synon: METB CAS: 3471-31-6
Synon: METB KEGG: C05660
Synon: METB InChI: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
Synon: METB InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N
Synon: METB CLASS: Indole
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/025db676-0a89-41de-9bf3-0cf67914b66c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C17H27NO3Si2
MW: 349,573
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1861
Num Peaks: 290
 70 8; 71 8; 72 21; 76 18; 77 27; 
 78 5; 79 5; 80 3; 81 2; 82 1; 
 83 8; 84 7; 85 5; 86 3; 87 6; 
 88 10; 89 56; 90 12; 91 7; 92 2; 
 93 5; 94 2; 95 2; 96 1; 97 1; 
 98 1; 99 3; 100 4; 101 16; 102 11; 
 103 13; 104 4; 105 7; 106 2; 107 3; 
 108 1; 109 2; 110 1; 111 1; 112 0; 
 113 2; 114 6; 115 22; 116 55; 117 26; 
 118 5; 119 7; 120 3; 121 4; 122 1; 
 123 1; 124 0; 125 0; 126 1; 127 5; 
 128 13; 129 10; 130 13; 131 15; 132 8; 
 133 12; 134 4; 135 4; 136 1; 137 1; 
 138 1; 139 1; 140 3; 141 4; 142 11; 
 143 12; 144 58; 145 23; 146 10; 150 1; 
 151 1; 152 1; 153 1; 154 3; 155 3; 
 156 11; 157 5; 158 17; 159 41; 160 27; 
 161 6; 162 3; 163 1; 164 1; 165 1; 
 166 0; 167 12; 168 3; 169 3; 170 13; 
 171 5; 172 13; 173 9; 174 10; 175 22; 
 176 6; 177 2; 178 1; 179 1; 180 1; 
 181 0; 182 2; 183 1; 184 6; 185 5; 
 186 33; 187 16; 188 9; 189 5; 190 8; 
 191 3; 192 1; 193 1; 194 0; 195 0; 
 196 0; 197 0; 198 2; 199 2; 200 16; 
 201 11; 202 48; 203 13; 204 5; 205 1; 
 206 1; 207 0; 208 0; 209 0; 210 0; 
 211 0; 212 1; 213 1; 214 3; 215 10; 
 216 22; 217 15; 218 7; 219 2; 220 1; 
 221 0; 222 0; 223 0; 224 0; 225 0; 
 226 0; 227 0; 228 1; 229 1; 230 28; 
 231 14; 232 1000; 233 211; 234 59; 235 8; 
 236 1; 237 0; 238 1; 239 0; 240 0; 
 241 0; 242 1; 243 0; 244 2; 245 1; 
 246 3; 247 2; 248 2; 249 1; 250 0; 
 251 0; 252 0; 253 0; 254 0; 256 1; 
 257 0; 258 2; 259 3; 260 5; 261 2; 
 262 2; 263 1; 264 0; 265 0; 266 0; 
 267 0; 268 0; 269 0; 270 0; 271 0; 
 272 0; 273 0; 274 2; 275 2; 276 3; 
 277 2; 278 2; 279 1; 280 0; 281 0; 
 282 0; 283 0; 284 0; 285 0; 286 0; 
 287 0; 288 2; 289 1; 290 12; 291 5; 
 292 2; 293 1; 294 1; 295 0; 296 0; 
 297 0; 298 0; 299 0; 300 0; 301 0; 
 302 0; 303 0; 304 1; 305 2; 306 31; 
 307 15; 308 6; 309 2; 310 1; 311 0; 
 312 0; 313 0; 314 0; 315 0; 316 0; 
 317 0; 318 1; 319 1; 320 2; 321 1; 
 322 0; 323 0; 324 0; 325 0; 326 0; 
 327 0; 328 0; 329 0; 332 0; 333 1; 
 334 23; 335 8; 336 3; 337 1; 338 0; 
 339 0; 341 0; 342 0; 343 0; 344 0; 
 346 0; 347 0; 348 5; 349 168; 350 51; 
 351 20; 352 4; 353 1; 354 0; 355 0; 
 356 0; 357 0; 358 0; 359 0; 360 0; 
 361 0; 369 0; 370 0; 371 0; 372 0; 
 373 0; 374 0; 375 0; 391 0; 392 0; 

Name: M001054_A217016-101-xxx_NA_795840,06_TRUE_MDN35_FAME_Tryptamine, 5-methoxy- (2TMS) BP
Synon: MST N: Tryptamine, 5-methoxy- (2TMS) BP
Synon: RI: 795840,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A217016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A217016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001054_DL-_correct
Synon: METB N: 2-(5-methoxy-1H-indol-3-yl)ethanamine
Synon: METB N: 2-(5-methoxyindol-3-yl)ethylamine
Synon: METB N: 3-(2-aminoethyl)-5-methoxyindole
Synon: METB N: 3-(2-Aminoethyl)-5-methoxyindole
Synon: METB N: 5-MeOT
Synon: METB N: 5-methoxy-1H-indole-3-ethanamine
Synon: METB N: 5-Methoxy-Tryptamin
Synon: METB N: 5-Methoxytryptamine
Synon: METB N: 5MOT
Synon: METB N: 5-MT
Synon: METB N: mexamine
Synon: METB N: O-methylserotonin
Synon: METB N: O-Methylserotonin
Synon: METB N: Tryptamine, 5-methoxy-
Synon: METB CAS: 608-07-1
Synon: METB KEGG: C05659
Synon: METB InChI: InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
Synon: METB InChIKey: JTEJPPKMYBDEMY-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3e173292-dd65-4012-b4cc-2ed0bce90985.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C17H30N2OSi2
MW: 334,604
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1862
Num Peaks: 93
 70 9; 71 22; 72 38; 76 5; 77 15; 
 84 6; 85 12; 86 33; 87 22; 88 3; 
 89 26; 90 5; 91 3; 94 1; 100 9; 
 101 8; 102 1000; 103 105; 104 38; 107 0; 
 108 0; 114 3; 115 11; 116 19; 117 18; 
 118 3; 119 3; 121 1; 128 6; 129 4; 
 130 8; 131 5; 132 4; 133 4; 134 2; 
 142 5; 143 5; 144 17; 145 17; 146 9; 
 156 5; 157 2; 158 4; 159 8; 160 22; 
 161 7; 170 4; 171 2; 172 6; 173 7; 
 174 5; 175 16; 176 4; 184 3; 185 2; 
 186 11; 187 6; 188 4; 189 1; 190 2; 
 199 1; 200 9; 201 5; 202 31; 203 5; 
 204 3; 205 0; 213 0; 215 4; 216 7; 
 217 5; 218 36; 219 12; 220 3; 230 8; 
 231 8; 232 266; 233 433; 234 90; 235 22; 
 236 2; 244 2; 245 5; 250 1; 251 1; 
 262 1; 280 0; 304 5; 305 2; 319 7; 
 320 1; 334 9; 336 0; 

Name: M000853_A217017-101-xxx_NA_762135,12_PRED_MDN35_FAME_Indole-3-lactic acid (3TMS)
Synon: MST N: Indole-3-lactic acid (3TMS)
Synon: RI: 762135,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A217017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A217017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000853_DL-_correct
Synon: METB N: (2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid
Synon: METB N: (R)-indole-3-lactic acid
Synon: METB N: 2-hydroxy-3-(1H-indol-3-yl)propanoic acid
Synon: METB N: 3-(3-Indolyl)-2-hydroxypropanoic acid
Synon: METB N: 3-(indol-3-yl)lactic acid
Synon: METB N: alpha-Hydroxy-1H-indole-3-propanoic acid
Synon: METB N: DL- 3- (3- Indolyl)- milchsäure
Synon: METB N: DL-3-Indolelactic acid
Synon: METB N: indole-3-lactic acid
Synon: METB N: Indole-3-lactic acid
Synon: METB N: Indole-3-lactic acid, D-
Synon: METB N: Indole-3-lactic acid, DL-
Synon: METB N: Indole-3-lactic acid, L-
Synon: METB CAS: 832-97-3
Synon: METB KEGG: C02043
Synon: METB InChI: InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
Synon: METB InChIKey: XGILAAMKEQUXLS-UHFFFAOYSA-N
Synon: METB CLASS: Indole
Synon: METB: M000853_L-_rare
Synon: METB N: (2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid
Synon: METB N: (R)-indole-3-lactic acid
Synon: METB N: 2-hydroxy-3-(1H-indol-3-yl)propanoic acid
Synon: METB N: 3-(3-Indolyl)-2-hydroxypropanoic acid
Synon: METB N: 3-(indol-3-yl)lactic acid
Synon: METB N: alpha-Hydroxy-1H-indole-3-propanoic acid
Synon: METB N: DL- 3- (3- Indolyl)- milchsäure
Synon: METB N: DL-3-Indolelactic acid
Synon: METB N: indole-3-lactic acid
Synon: METB N: Indole-3-lactic acid
Synon: METB N: Indole-3-lactic acid, D-
Synon: METB N: Indole-3-lactic acid, DL-
Synon: METB N: Indole-3-lactic acid, L-
Synon: METB CAS: 1821-52-9
Synon: METB KEGG: C02043
Synon: METB InChI: InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m1/s1
Synon: METB InChIKey: XGILAAMKEQUXLS-SNVBAGLBSA-N
Synon: METB CLASS: Indole
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b4309649-8528-42af-aa4f-3babbed4d0fa.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H35NO3Si3
MW: 421,754
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1863
Num Peaks: 354
 70 6; 71 7; 72 20; 76 13; 77 14; 
 78 3; 79 1; 80 0; 81 0; 82 0; 
 83 2; 84 4; 85 3; 86 1; 87 5; 
 88 2; 89 6; 90 1; 91 3; 92 1; 
 93 2; 94 1; 95 1; 96 0; 97 0; 
 98 1; 99 2; 100 1; 101 7; 102 20; 
 103 16; 104 3; 105 8; 106 1; 107 1; 
 108 0; 109 0; 110 0; 111 0; 112 0; 
 113 2; 114 4; 115 30; 116 7; 117 13; 
 118 3; 119 7; 120 2; 121 1; 122 0; 
 123 0; 124 0; 125 0; 126 1; 127 2; 
 128 7; 129 25; 130 28; 131 25; 132 7; 
 133 27; 134 6; 135 3; 136 1; 137 0; 
 138 0; 139 0; 140 3; 141 3; 142 15; 
 143 8; 144 6; 145 17; 146 6; 150 1; 
 151 1; 152 0; 153 1; 154 3; 155 2; 
 156 11; 157 3; 158 4; 159 3; 160 5; 
 161 2; 162 1; 163 1; 164 0; 165 0; 
 166 0; 167 1; 168 1; 169 4; 170 13; 
 171 3; 172 7; 173 2; 174 4; 175 1; 
 176 0; 177 0; 178 0; 179 0; 180 0; 
 181 0; 182 2; 183 1; 184 5; 185 3; 
 186 10; 187 3; 188 2; 189 2; 190 0; 
 191 1; 192 0; 193 0; 194 0; 195 0; 
 196 1; 197 0; 198 3; 199 2; 200 32; 
 201 10; 202 1000; 203 204; 204 62; 205 8; 
 206 2; 207 1; 208 1; 209 0; 210 0; 
 211 0; 212 1; 213 1; 214 5; 215 7; 
 216 12; 217 3; 218 1; 219 3; 220 1; 
 221 3; 222 1; 223 0; 224 0; 225 0; 
 226 1; 227 0; 228 2; 229 1; 230 2; 
 231 2; 232 4; 233 1; 234 1; 235 0; 
 236 0; 237 0; 238 0; 239 0; 240 1; 
 241 0; 242 4; 243 1; 244 1; 245 0; 
 246 2; 247 1; 248 0; 249 0; 250 0; 
 251 0; 252 0; 254 0; 255 0; 256 1; 
 257 0; 258 1; 259 1; 260 1; 261 0; 
 262 0; 263 0; 264 0; 267 0; 268 0; 
 269 0; 270 0; 271 0; 272 1; 273 0; 
 274 1; 275 0; 276 0; 277 1; 278 0; 
 279 0; 280 0; 281 0; 282 0; 283 0; 
 284 0; 285 0; 286 1; 287 0; 288 1; 
 289 1; 290 1; 291 0; 292 13; 293 4; 
 294 2; 295 0; 296 0; 297 0; 298 0; 
 299 0; 300 0; 301 0; 302 1; 303 3; 
 304 12; 305 3; 306 1; 307 0; 308 0; 
 309 0; 310 0; 311 0; 312 0; 313 0; 
 314 1; 315 0; 316 3; 317 1; 318 1; 
 319 0; 320 0; 321 0; 322 0; 323 0; 
 324 0; 325 0; 326 0; 327 0; 328 0; 
 329 0; 330 1; 331 6; 332 2; 333 1; 
 334 0; 335 0; 336 0; 337 0; 338 0; 
 339 0; 340 0; 341 0; 342 0; 343 0; 
 344 0; 346 0; 348 0; 349 0; 350 0; 
 351 0; 352 0; 353 0; 354 0; 355 0; 
 356 0; 357 0; 358 0; 362 0; 363 0; 
 364 0; 365 0; 366 0; 367 0; 369 0; 
 370 0; 372 0; 373 0; 375 0; 376 0; 
 377 0; 378 6; 379 3; 380 1; 381 0; 
 382 0; 383 0; 384 0; 385 0; 386 0; 
 387 0; 388 0; 389 0; 390 0; 391 0; 
 392 0; 393 0; 396 0; 398 0; 399 0; 
 400 0; 401 0; 402 0; 403 0; 404 0; 
 405 0; 406 6; 407 2; 408 1; 409 0; 
 410 0; 415 0; 417 0; 418 0; 419 0; 
 420 1; 421 20; 422 9; 423 4; 424 1; 
 425 0; 426 0; 433 0; 446 0; 447 0; 
 448 0; 449 0; 469 0; 498 0; 508 0; 
 519 0; 520 0; 524 0; 525 0; 527 0; 
 530 0; 535 0; 537 0; 542 0; 562 0; 
 575 0; 584 0; 588 0; 591 0; 

Name: M001172_A217018-101-xxx_NA_770402_TRUE_MDN35_FAME_Glyceric acid-2,3-diphosphate (5TMS)
Synon: MST N: Glyceric acid-2,3-diphosphate (5TMS)
Synon: RI: 770402
Synon: RI MDN35 FAME: TRUE
Synon: MST: A217018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A217018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001172_NA_correct
Synon: METB N: 2,3-bis(phosphonooxy)propanoic acid
Synon: METB N: 2,3-bisphosphoglyceric acid
Synon: METB N: 2,3-Bis-phosphonooxy-propionic acid
Synon: METB N: Glyceric acid-2,3-diphosphate
Synon: METB KEGG: C01159
Synon: METB InChI: InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)
Synon: METB InChIKey: XOHUEYCVLUUEJJ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dfbe0768-8ac4-4970-99f9-a47cf59ad187.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H48O10P2Si5
MW: 626,943
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1864
Num Peaks: 309
 70 31; 71 33; 72 142; 76 45; 77 193; 
 78 13; 79 40; 83 11; 84 33; 85 56; 
 86 6; 87 22; 88 4; 89 41; 90 6; 
 91 32; 92 9; 93 26; 94 4; 95 4; 
 97 1; 98 22; 99 20; 100 4; 101 29; 
 102 7; 103 75; 104 13; 105 42; 106 15; 
 107 40; 108 5; 109 18; 110 1; 111 1; 
 113 4; 114 2; 115 85; 116 17; 117 36; 
 118 4; 119 70; 120 9; 121 54; 122 6; 
 123 27; 124 3; 125 3; 127 4; 128 2; 
 129 83; 130 7; 131 67; 133 555; 134 81; 
 135 212; 136 25; 137 104; 138 10; 139 17; 
 140 2; 141 4; 142 6; 143 9; 145 14; 
 150 6; 151 68; 152 6; 153 15; 154 2; 
 155 12; 156 1; 157 2; 159 2; 160 1; 
 161 7; 162 2; 163 9; 165 23; 166 4; 
 167 26; 168 3; 169 4; 171 2; 174 1; 
 176 2; 177 12; 178 3; 179 29; 180 5; 
 181 134; 182 21; 183 53; 184 12; 185 3; 
 187 1; 189 20; 190 4; 191 66; 192 13; 
 193 101; 194 21; 195 102; 196 19; 197 37; 
 198 5; 199 5; 203 4; 204 2; 205 14; 
 206 4; 207 143; 208 28; 209 35; 210 17; 
 211 1000; 212 174; 213 100; 214 28; 215 8; 
 217 133; 218 24; 219 12; 220 4; 221 11; 
 222 3; 223 7; 224 3; 225 176; 226 32; 
 227 206; 228 37; 229 18; 231 2; 232 1; 
 235 2; 237 25; 238 10; 239 6; 240 3; 
 241 5; 242 5; 243 99; 244 14; 245 10; 
 246 1; 247 1; 248 1; 249 1; 253 102; 
 254 21; 255 25; 256 6; 257 3; 259 1; 
 260 1; 261 1; 263 1; 266 3; 267 27; 
 268 42; 269 51; 270 15; 271 14; 272 4; 
 273 2; 275 2; 276 1; 281 2; 283 43; 
 284 14; 285 91; 286 23; 287 13; 288 2; 
 291 2; 293 1; 294 1; 295 19; 296 7; 
 297 293; 298 85; 299 835; 300 224; 301 128; 
 302 26; 303 6; 304 2; 305 2; 307 1; 
 311 6; 312 2; 313 17; 314 39; 315 217; 
 316 61; 317 31; 318 8; 319 2; 323 1; 
 324 1; 325 2; 327 3; 328 3; 329 1; 
 330 1; 335 1; 336 1; 337 1; 339 2; 
 340 4; 341 45; 342 11; 343 6; 347 1; 
 348 1; 349 1; 350 1; 354 1; 357 6; 
 359 3; 361 1; 363 5; 364 1; 365 3; 
 366 0; 367 1; 368 3; 369 106; 370 33; 
 371 18; 373 10; 374 3; 376 2; 383 2; 
 384 19; 385 57; 386 45; 387 206; 388 88; 
 389 47; 390 13; 391 4; 394 0; 395 0; 
 409 0; 410 1; 412 1; 413 1; 416 1; 
 421 0; 422 0; 426 0; 427 0; 430 1; 
 431 8; 432 2; 435 1; 436 1; 437 3; 
 438 2; 443 1; 445 1; 446 1; 447 1; 
 450 3; 451 20; 452 9; 453 6; 454 3; 
 455 1; 456 1; 457 1; 459 2; 460 1; 
 462 0; 464 1; 467 5; 468 2; 470 1; 
 472 0; 480 1; 481 1; 482 1; 483 0; 
 485 0; 486 1; 489 0; 490 0; 497 0; 
 499 0; 504 0; 507 1; 509 2; 510 1; 
 514 0; 516 1; 519 1; 522 0; 525 1; 
 526 0; 529 0; 530 0; 534 0; 539 5; 
 540 2; 560 1; 570 1; 586 0; 

Name: M000260_A217019-101-xxx_NA_760675,44_PRED_MDN35_FAME_Homoserine lactone, N-decanoyl-
Synon: MST N: Homoserine lactone, N-decanoyl-
Synon: RI: 760675,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A217019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A217019-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000260_NA_correct
Synon: METB N: B000544
Synon: METB N: Homoserine lactone, N-decanoyl-
Synon: METB N: N-Decanoyl-DL-homoserine lactone
Synon: METB CAS: 106983-36-2
Synon: METB MAPMAN: N-Decanoyl-homoserine lactone
Synon: METB InChI: InChI=1S/C14H25NO3/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)
Synon: METB InChIKey: TZWZKDULKILUPV-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3daa6637-d93d-4e94-828e-dfa4ec6bc312.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C14H25NO3
MW: 255,354
CAS#: 106983-36-2
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1865
Num Peaks: 396
 70 72; 71 263; 72 91; 76 2; 77 11; 
 78 4; 79 31; 80 12; 81 83; 82 29; 
 83 664; 84 182; 85 210; 86 35; 87 30; 
 88 2; 89 0; 90 0; 91 5; 92 1; 
 93 12; 94 7; 95 60; 96 18; 97 81; 
 98 144; 99 45; 100 100; 101 287; 102 313; 
 103 17; 104 2; 105 1; 106 1; 107 6; 
 108 4; 109 5; 110 14; 111 22; 112 53; 
 113 9; 114 15; 115 58; 116 5; 117 1; 
 118 1; 119 1; 120 1; 121 2; 122 3; 
 123 3; 124 4; 125 302; 126 32; 127 6; 
 128 85; 129 8; 130 2; 131 1; 132 1; 
 133 0; 134 1; 135 2; 136 1; 137 5; 
 138 22; 139 10; 140 5; 141 3; 142 8; 
 143 1000; 144 75; 145 9; 146 1; 150 1; 
 151 2; 152 4; 153 2; 154 17; 155 24; 
 156 164; 157 19; 158 2; 159 0; 160 0; 
 161 0; 162 0; 163 0; 164 1; 165 0; 
 166 1; 167 3; 168 2; 169 2; 170 19; 
 171 3; 172 2; 173 0; 175 0; 177 0; 
 178 0; 179 0; 180 3; 181 3; 182 4; 
 183 1; 184 7; 185 5; 186 0; 190 0; 
 191 0; 192 0; 193 0; 194 2; 195 1; 
 196 2; 197 1; 198 10; 199 3; 200 0; 
 201 0; 202 0; 203 0; 204 0; 205 0; 
 206 0; 207 0; 208 1; 209 0; 210 0; 
 211 0; 212 13; 213 2; 214 0; 215 1; 
 216 0; 217 0; 218 0; 219 0; 220 0; 
 221 0; 222 0; 224 1; 225 1; 226 3; 
 227 1; 228 0; 229 0; 231 0; 232 0; 
 234 0; 236 0; 237 0; 238 0; 239 0; 
 240 0; 242 0; 243 0; 244 0; 245 0; 
 250 0; 252 0; 253 0; 254 0; 255 9; 
 256 2; 257 0; 259 0; 260 0; 261 0; 
 262 0; 263 0; 265 0; 266 0; 267 0; 
 269 0; 270 0; 271 0; 272 0; 273 0; 
 274 0; 275 0; 276 0; 277 0; 278 0; 
 279 0; 280 0; 281 0; 282 0; 284 0; 
 285 0; 286 0; 287 0; 289 0; 291 0; 
 292 0; 293 0; 294 0; 295 0; 298 0; 
 299 0; 300 0; 301 0; 302 0; 304 0; 
 305 0; 306 0; 307 0; 308 0; 309 0; 
 312 0; 313 0; 314 0; 316 0; 317 0; 
 318 0; 319 0; 321 0; 322 0; 324 0; 
 325 0; 326 0; 327 0; 329 0; 330 0; 
 331 0; 332 0; 333 0; 335 0; 336 0; 
 340 0; 341 0; 343 0; 345 0; 347 0; 
 349 0; 352 0; 353 0; 356 0; 357 0; 
 358 0; 360 0; 361 0; 364 0; 365 0; 
 366 0; 369 0; 370 0; 372 0; 375 0; 
 376 0; 378 0; 380 0; 383 0; 384 0; 
 386 0; 388 0; 389 0; 390 0; 391 0; 
 392 0; 393 0; 394 0; 396 0; 397 0; 
 401 0; 402 0; 403 0; 405 0; 407 0; 
 413 0; 415 0; 417 0; 419 0; 423 0; 
 424 0; 425 0; 426 0; 427 0; 428 0; 
 429 0; 430 0; 431 0; 434 0; 435 0; 
 436 0; 437 0; 438 0; 439 0; 440 0; 
 442 0; 443 0; 444 0; 446 0; 448 0; 
 450 0; 452 0; 453 0; 456 0; 457 0; 
 458 0; 460 0; 462 0; 463 0; 465 0; 
 467 0; 469 0; 471 0; 472 0; 473 0; 
 476 0; 479 0; 480 0; 481 0; 482 0; 
 484 0; 485 0; 486 0; 489 0; 491 0; 
 494 0; 496 0; 497 0; 498 0; 500 0; 
 501 0; 505 0; 506 0; 507 0; 508 0; 
 509 0; 512 0; 513 0; 515 0; 516 0; 
 517 0; 519 0; 520 0; 522 0; 524 0; 
 526 0; 527 0; 528 0; 529 0; 530 0; 
 532 0; 533 0; 534 0; 535 0; 539 0; 
 540 0; 541 0; 543 0; 544 0; 545 0; 
 546 0; 547 0; 548 0; 549 0; 551 0; 
 552 0; 554 0; 555 0; 556 0; 558 0; 
 559 0; 561 0; 562 0; 563 0; 564 0; 
 565 0; 566 0; 567 0; 568 0; 569 0; 
 570 0; 571 0; 572 0; 575 0; 577 0; 
 578 0; 579 0; 581 0; 582 0; 583 0; 
 585 0; 586 0; 588 0; 589 0; 592 0; 
 593 0; 595 0; 596 0; 598 0; 599 0; 
 600 0; 

Name: M000509_A217022-101-xxx_NA_761656,62_TRUE_MDN35_FAME_Fructose-1-phosphate (6TMS) MP
Synon: MST N: Fructose-1-phosphate (6TMS) MP
Synon: RI: 761656,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A217022-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A217022-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000509_DL-_correct
Synon: METB N: Fructose-1-phosphate
Synon: METB KEGG: C02888
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)
Synon: METB InChIKey: ZKLLSNQJRLJIGT-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2777f790-34f7-443e-8592-c6d1436bfae4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H61O9PSi6
MW: 693,223
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1866
Num Peaks: 318
 70 42; 71 47; 72 183; 76 70; 77 157; 
 78 23; 79 46; 81 75; 82 15; 83 24; 
 84 5; 85 61; 86 12; 87 33; 88 12; 
 89 68; 91 13; 92 4; 93 15; 94 4; 
 95 8; 97 12; 99 48; 101 371; 102 64; 
 103 623; 104 56; 105 42; 106 1; 107 6; 
 109 83; 110 4; 111 23; 112 6; 113 40; 
 115 76; 116 118; 117 329; 118 30; 119 55; 
 120 4; 121 19; 122 0; 123 7; 125 7; 
 127 30; 129 1000; 130 115; 131 212; 132 35; 
 133 531; 134 69; 135 126; 136 11; 137 18; 
 139 7; 141 35; 142 12; 143 214; 144 23; 
 145 31; 146 4; 150 15; 151 47; 153 13; 
 155 50; 156 14; 157 79; 158 2; 159 11; 
 160 0; 161 9; 162 1; 163 13; 164 2; 
 165 6; 167 8; 169 35; 170 4; 171 12; 
 173 4; 175 8; 176 2; 177 25; 178 3; 
 179 6; 181 28; 182 3; 183 36; 184 2; 
 185 7; 186 0; 187 5; 188 2; 189 102; 
 190 31; 191 98; 192 18; 193 34; 194 4; 
 195 44; 196 4; 197 8; 199 10; 200 0; 
 201 1; 203 20; 204 894; 205 271; 206 91; 
 207 85; 208 14; 209 16; 210 8; 211 179; 
 212 30; 213 18; 214 9; 215 26; 216 6; 
 217 435; 218 102; 219 35; 220 8; 221 2; 
 222 1; 223 3; 224 4; 225 181; 226 30; 
 227 70; 228 10; 229 13; 230 10; 231 41; 
 232 9; 233 5; 234 14; 235 4; 239 5; 
 240 2; 241 14; 242 4; 243 104; 244 4; 
 245 15; 246 7; 247 6; 248 1; 249 3; 
 250 2; 251 4; 252 1; 253 3; 255 24; 
 256 10; 257 35; 258 10; 259 9; 261 0; 
 262 0; 265 2; 269 6; 270 5; 271 31; 
 272 5; 273 7; 274 2; 275 2; 277 4; 
 278 4; 279 1; 280 0; 283 24; 284 10; 
 285 24; 286 1; 287 1; 288 4; 289 2; 
 290 3; 291 10; 292 3; 293 3; 294 3; 
 297 6; 298 53; 299 604; 300 177; 301 81; 
 302 15; 303 10; 304 2; 305 15; 306 9; 
 307 4; 308 3; 309 2; 310 2; 311 4; 
 312 1; 313 20; 314 31; 315 416; 316 114; 
 317 65; 318 20; 319 24; 320 10; 321 4; 
 322 2; 323 3; 324 1; 326 1; 327 18; 
 328 512; 329 139; 330 66; 331 17; 332 2; 
 333 0; 334 1; 335 3; 336 2; 337 1; 
 338 3; 339 1; 340 0; 343 1; 345 12; 
 347 3; 349 0; 350 0; 351 2; 352 2; 
 353 3; 357 21; 358 6; 359 2; 360 1; 
 361 9; 362 4; 363 1; 369 3; 370 5; 
 371 8; 372 12; 373 62; 374 20; 375 8; 
 376 2; 383 6; 384 1; 385 11; 386 33; 
 388 21; 389 32; 390 10; 391 6; 393 1; 
 398 1; 408 1; 409 8; 410 5; 411 1; 
 417 1; 418 0; 423 2; 425 3; 427 1; 
 432 2; 433 1; 434 1; 435 3; 436 2; 
 437 15; 438 7; 439 4; 441 0; 442 3; 
 443 20; 444 69; 445 252; 446 111; 447 54; 
 448 15; 449 7; 450 2; 451 1; 452 1; 
 454 1; 458 8; 459 0; 467 1; 468 1; 
 469 1; 471 5; 472 3; 473 2; 483 3; 
 486 1; 487 2; 488 4; 489 1; 492 2; 
 493 0; 498 1; 501 0; 507 1; 510 1; 
 511 0; 519 1; 520 2; 527 1; 550 1; 
 551 0; 587 0; 590 2; 

Name: M001198_A217023-101-xxx_NA_763127,12_PRED_MDN35_FAME_Radicamine B (5TMS)
Synon: MST N: Radicamine B (5TMS)
Synon: RI: 763127,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A217023-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A217023-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001198_NA_correct
Synon: METB N: (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidine-3,4-diol
Synon: METB N: (2R,3R,4R,5R)-2-(Hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidine-3,4-diol
Synon: METB N: Radicamine B
Synon: METB InChI: InChI=1S/C11H15NO4/c13-5-8-10(15)11(16)9(12-8)6-1-3-7(14)4-2-6/h1-4,8-16H,5H2/t8-,9-,10-,11-/m1/s1
Synon: METB InChIKey: BRPXIQPSCKPBLH-GWOFURMSSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6d139201-3a9f-42f5-bd02-28bcf01ffd19.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H55NO4Si5
MW: 586,147
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1867
Num Peaks: 377
 71 5; 72 73; 76 9; 83 9; 85 13; 
 86 23; 87 12; 88 23; 89 15; 91 9; 
 92 1; 93 3; 94 2; 95 9; 96 3; 
 98 11; 99 10; 100 265; 101 77; 102 48; 
 103 453; 104 76; 105 37; 106 7; 107 11; 
 108 5; 109 2; 111 8; 112 8; 113 17; 
 114 14; 115 50; 116 22; 117 71; 118 4; 
 119 57; 120 16; 121 14; 122 2; 123 1; 
 124 3; 126 15; 127 9; 128 40; 129 278; 
 130 69; 131 127; 132 30; 133 190; 134 50; 
 135 41; 136 8; 137 4; 139 1; 140 17; 
 141 7; 142 15; 143 64; 144 15; 145 21; 
 146 13; 150 32; 151 24; 152 13; 153 3; 
 154 12; 155 4; 156 9; 157 10; 158 16; 
 159 15; 160 7; 161 21; 162 16; 163 36; 
 164 8; 165 7; 166 1; 168 5; 169 4; 
 170 8; 172 391; 173 103; 174 43; 175 28; 
 176 23; 177 69; 178 9; 179 475; 180 89; 
 181 21; 182 6; 184 3; 185 13; 186 12; 
 187 20; 188 15; 189 48; 190 37; 191 64; 
 192 29; 193 71; 194 20; 195 12; 196 0; 
 197 2; 198 1; 199 3; 200 15; 201 13; 
 202 62; 203 56; 204 55; 205 43; 206 25; 
 207 34; 208 5; 209 14; 210 6; 211 4; 
 212 2; 213 8; 214 16; 215 20; 216 41; 
 217 1000; 218 323; 219 154; 220 45; 221 36; 
 223 75; 224 26; 225 14; 226 4; 227 5; 
 228 10; 229 12; 230 24; 231 13; 232 2; 
 233 3; 235 7; 236 8; 237 6; 238 1; 
 239 1; 240 6; 241 13; 242 7; 243 6; 
 244 19; 245 11; 246 22; 247 15; 248 6; 
 249 3; 250 31; 251 12; 252 3; 253 1; 
 254 2; 255 1; 257 1; 258 3; 259 4; 
 260 19; 261 3; 262 8; 263 1; 264 49; 
 265 28; 266 8; 267 28; 268 12; 269 3; 
 270 1; 272 8; 273 4; 274 2; 275 4; 
 276 12; 277 15; 278 23; 279 10; 280 34; 
 281 22; 282 10; 283 4; 284 2; 286 4; 
 287 2; 288 8; 289 3; 290 22; 291 45; 
 292 37; 293 161; 294 58; 295 38; 296 11; 
 297 2; 298 2; 300 3; 302 13; 303 8; 
 304 40; 305 10; 306 9; 307 10; 308 11; 
 310 3; 311 2; 313 1; 314 5; 315 1; 
 316 21; 318 10; 319 9; 320 47; 321 29; 
 322 13; 323 3; 324 5; 325 2; 326 1; 
 329 1; 330 5; 331 1; 332 15; 334 1; 
 336 4; 337 4; 338 4; 339 2; 340 1; 
 341 5; 342 3; 343 3; 346 0; 347 1; 
 351 5; 352 1; 353 3; 354 2; 355 1; 
 356 1; 358 1; 360 3; 362 4; 363 1; 
 364 2; 366 9; 367 4; 368 2; 369 2; 
 371 0; 372 1; 373 2; 374 2; 375 2; 
 376 4; 377 2; 378 5; 379 4; 380 4; 
 381 8; 382 9; 383 4; 384 1; 388 3; 
 389 3; 390 7; 391 8; 392 64; 393 34; 
 394 63; 395 17; 396 8; 397 4; 398 2; 
 402 0; 404 2; 405 3; 406 3; 407 2; 
 408 5; 409 15; 410 20; 411 3; 412 2; 
 413 1; 414 1; 415 1; 417 3; 419 1; 
 420 0; 421 1; 422 1; 423 1; 427 0; 
 429 1; 430 0; 431 1; 432 1; 434 3; 
 438 1; 439 0; 443 1; 446 1; 447 2; 
 450 1; 452 2; 453 2; 454 1; 458 0; 
 459 1; 461 1; 462 1; 463 0; 465 1; 
 468 3; 469 1; 472 1; 473 0; 475 0; 
 476 1; 480 5; 481 99; 482 632; 483 392; 
 484 235; 485 98; 486 26; 487 10; 488 2; 
 489 0; 490 2; 492 1; 493 1; 494 1; 
 495 0; 496 3; 497 1; 498 2; 500 0; 
 503 0; 504 0; 511 0; 512 0; 513 0; 
 521 0; 522 0; 525 2; 528 0; 539 1; 
 556 0; 558 0; 559 0; 560 0; 562 0; 
 564 0; 569 4; 570 16; 571 11; 572 6; 
 573 1; 574 1; 575 1; 581 0; 583 0; 
 584 2; 585 1; 586 2; 587 0; 594 0; 
 595 0; 596 0; 

Name: M000000_A217024-101-xxx_NA_761055,75_PRED_MDN35_FAME_Palmitic-acid-amide
Synon: MST N: Palmitic-acid-amide
Synon: RI: 761055,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A217024-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A217024-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/367bb5ee-f0a5-4540-82ee-eb8a699c26af.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1868
Num Peaks: 100
 70 341; 71 336; 72 1000; 76 5; 77 27; 
 78 11; 79 96; 80 48; 81 126; 82 368; 
 83 442; 84 188; 85 176; 86 185; 87 21; 
 91 27; 92 5; 93 73; 94 55; 95 78; 
 96 538; 97 757; 98 199; 99 64; 100 69; 
 101 30; 102 2; 104 2; 105 9; 106 2; 
 107 34; 108 32; 109 32; 110 446; 111 272; 
 112 66; 113 30; 114 119; 115 41; 116 9; 
 117 2; 119 5; 120 2; 121 23; 122 41; 
 123 14; 124 314; 125 105; 126 53; 127 16; 
 128 140; 129 18; 130 2; 131 5; 134 2; 
 135 16; 136 25; 137 5; 138 206; 139 55; 
 140 41; 141 14; 142 25; 143 5; 150 9; 
 151 2; 152 135; 153 30; 154 32; 155 9; 
 156 39; 157 7; 163 2; 164 5; 166 98; 
 167 18; 168 18; 169 2; 170 34; 171 2; 
 178 2; 180 105; 181 18; 182 16; 184 14; 
 194 151; 195 25; 196 18; 198 9; 207 2; 
 208 119; 209 18; 212 73; 213 9; 222 21; 
 226 32; 236 5; 238 2; 255 27; 256 2; 

Name: M000000_A217025-101-xxx_NA_760197,44_PRED_MDN35_FAME_Gamma-Glutamylvaline_3TMS
Synon: MST N: Gamma-Glutamylvaline_3TMS
Synon: RI: 760197,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A217025-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A217025-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9a50ce14-c65b-4444-99ae-c68cfe3b1f26.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1869
Num Peaks: 260
 70 31; 72 286; 76 23; 77 16; 78 1; 
 79 2; 80 4; 81 14; 82 25; 83 53; 
 84 56; 85 21; 86 21; 87 9; 88 5; 
 89 7; 90 5; 91 3; 92 1; 93 3; 
 94 8; 95 10; 96 15; 97 7; 98 21; 
 99 15; 100 156; 101 28; 102 26; 103 14; 
 104 3; 105 2; 106 2; 107 1; 108 7; 
 109 2; 110 12; 111 6; 112 25; 113 25; 
 114 127; 115 62; 116 34; 117 36; 118 8; 
 119 7; 120 4; 121 5; 122 4; 123 15; 
 124 4; 125 1; 126 16; 128 410; 129 94; 
 130 52; 131 38; 132 41; 133 58; 134 11; 
 135 9; 137 280; 138 75; 139 16; 140 29; 
 141 11; 142 79; 143 46; 144 48; 145 17; 
 150 7; 151 3; 152 3; 153 4; 154 14; 
 156 1000; 157 211; 158 83; 159 28; 160 11; 
 161 5; 162 2; 163 5; 164 2; 165 14; 
 166 5; 167 3; 168 13; 169 5; 170 19; 
 171 55; 172 42; 173 14; 174 45; 175 8; 
 176 4; 177 2; 179 1; 180 1; 181 1; 
 182 5; 183 5; 184 12; 185 45; 186 260; 
 187 43; 188 34; 189 9; 190 19; 191 6; 
 192 1; 193 2; 194 1; 195 1; 196 2; 
 197 2; 198 29; 199 7; 200 35; 201 7; 
 202 18; 203 18; 204 9; 205 3; 206 1; 
 207 1; 209 4; 210 8; 211 6; 212 6; 
 213 72; 214 19; 215 8; 216 18; 217 6; 
 218 96; 219 28; 220 13; 221 5; 222 1; 
 223 1; 224 1; 225 3; 226 4; 227 43; 
 228 423; 229 79; 230 98; 231 21; 232 44; 
 233 8; 234 3; 235 1; 237 2; 238 1; 
 239 13; 240 8; 241 4; 242 3; 243 25; 
 244 12; 245 36; 246 14; 247 4; 248 1; 
 253 4; 254 14; 255 184; 256 576; 257 113; 
 258 90; 259 17; 260 10; 261 15; 262 35; 
 263 8; 264 3; 265 1; 267 9; 268 1; 
 269 3; 270 1; 271 1; 272 12; 273 15; 
 274 242; 275 53; 276 25; 277 4; 278 1; 
 281 1; 282 13; 283 13; 284 4; 285 3; 
 286 1; 287 1; 288 9; 289 2; 290 1; 
 299 1; 300 2; 301 8; 302 4; 303 49; 
 304 13; 305 5; 306 1; 311 1; 312 1; 
 313 3; 314 1; 315 1; 316 1; 317 1; 
 327 7; 328 38; 329 34; 330 11; 331 4; 
 332 1; 339 2; 343 1; 345 721; 346 207; 
 347 82; 348 21; 349 5; 350 1; 355 2; 
 357 27; 358 11; 359 5; 360 1; 372 8; 
 373 36; 374 11; 375 4; 376 1; 401 74; 
 402 26; 403 13; 404 3; 417 3; 418 1; 
 419 9; 420 3; 421 1; 429 8; 430 3; 
 431 1; 447 111; 448 40; 449 19; 450 4; 
 451 1; 462 45; 463 16; 464 8; 465 2; 

Name: M000000_A218001-101-xxx_NA_761503,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 761503,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A218001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A218001-101-xxx_
Synon: MST SEL MASS: 345|229|217|174|519
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/96ae97f1-1dba-4651-853a-28b5c649cc8c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1872
Num Peaks: 122
 70 36; 72 104; 76 47; 77 31; 80 41; 
 81 36; 82 36; 83 130; 86 57; 87 36; 
 88 31; 89 223; 94 21; 95 73; 97 21; 
 98 26; 100 57; 101 88; 102 41; 103 1000; 
 104 93; 105 57; 107 36; 109 26; 114 47; 
 115 36; 116 104; 117 383; 119 41; 125 16; 
 127 26; 128 47; 129 207; 130 78; 131 114; 
 132 26; 133 264; 134 31; 139 26; 140 21; 
 142 166; 144 104; 145 36; 146 223; 150 21; 
 152 21; 155 26; 156 26; 157 73; 158 150; 
 159 31; 160 41; 163 26; 167 26; 168 41; 
 169 47; 172 52; 173 124; 174 342; 175 62; 
 176 21; 181 36; 183 26; 185 52; 186 47; 
 187 26; 188 16; 189 93; 190 26; 191 52; 
 195 16; 197 135; 198 41; 199 16; 200 31; 
 202 16; 203 16; 205 197; 206 41; 207 31; 
 215 21; 216 31; 217 420; 218 104; 219 41; 
 221 47; 223 31; 229 73; 230 21; 232 31; 
 243 41; 253 21; 255 21; 256 36; 268 26; 
 270 16; 271 21; 277 21; 287 26; 291 16; 
 295 21; 307 26; 313 26; 314 62; 315 36; 
 339 36; 340 16; 343 26; 344 26; 345 207; 
 346 62; 347 21; 370 26; 371 16; 375 31; 
 429 31; 430 16; 433 21; 518 16; 519 41; 
 523 41; 524 21; 

Name: M000834_A218002-101-xxx_NA_761775,38_PRED_MDN35_FAME_Glycerophosphoglycerol (5TMS)
Synon: MST N: Glycerophosphoglycerol (5TMS)
Synon: RI: 761775,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A218002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A218002-101-xxx_
Synon: MST SEL MASS: 299|357|445|211|285
Synon: METB: M000834_no_preferred
Synon: METB N: bis(2,3-dihydroxypropyl) hydrogen phosphate
Synon: METB N: Glycerol, 1-phosphoglycerol
Synon: METB N: glycerophosphoglycerol
Synon: METB N: Glycerophosphoglycerol
Synon: METB KEGG: C03274
Synon: METB InChI: InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)
Synon: METB InChIKey: LLCSXHMJULHSJN-UHFFFAOYSA-N
Synon: METB CLASS: Polyol (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c0b6329f-b055-480b-8da0-d13dc42f7e27.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H55O8PSi5
MW: 607,058
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1873
Num Peaks: 65
 72 88; 77 101; 89 94; 98 63; 101 489; 
 102 63; 103 1000; 104 78; 105 55; 114 31; 
 116 164; 117 166; 128 49; 129 373; 131 252; 
 133 241; 135 76; 137 45; 143 50; 145 127; 
 159 40; 167 29; 169 50; 177 27; 189 45; 
 191 93; 202 17; 203 39; 204 69; 205 80; 
 206 25; 207 85; 211 307; 212 53; 217 161; 
 218 163; 219 204; 221 47; 227 109; 243 123; 
 244 33; 245 39; 253 61; 257 133; 283 56; 
 285 144; 299 383; 300 86; 301 68; 315 190; 
 329 46; 331 23; 357 607; 358 142; 359 99; 
 371 49; 373 86; 374 36; 445 147; 446 65; 
 447 37; 461 36; 503 93; 504 39; 516 48; 

Name: M000000_A218003-101-xxx_NA_759971,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 759971,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A218003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A218003-101-xxx_
Synon: MST SEL MASS: 328|160|262|130|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/80a371e2-e0cb-4b42-ae7f-039a52e0c13e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1874
Num Peaks: 449
 70 282; 71 553; 72 147; 76 318; 77 253; 
 78 94; 79 218; 80 182; 81 118; 82 159; 
 83 118; 84 82; 85 412; 86 65; 87 112; 
 88 112; 89 241; 90 35; 91 188; 92 53; 
 93 118; 94 71; 95 118; 96 129; 97 118; 
 98 82; 99 200; 100 147; 101 206; 102 71; 
 103 847; 104 147; 105 118; 106 24; 107 88; 
 108 71; 109 24; 111 76; 112 94; 113 118; 
 114 106; 115 41; 116 159; 117 635; 118 94; 
 119 129; 120 147; 121 71; 122 65; 123 65; 
 124 82; 125 47; 126 94; 127 100; 128 82; 
 129 400; 130 606; 131 259; 132 206; 133 247; 
 134 47; 135 112; 136 65; 137 59; 138 53; 
 139 59; 140 100; 141 41; 142 129; 143 76; 
 144 359; 145 206; 146 194; 151 47; 152 53; 
 153 88; 154 47; 155 35; 156 53; 157 94; 
 158 118; 159 76; 160 1000; 161 188; 162 24; 
 163 65; 164 35; 165 82; 166 59; 168 94; 
 169 112; 170 71; 171 41; 172 88; 173 24; 
 174 212; 175 59; 176 41; 177 53; 179 82; 
 180 59; 181 59; 182 88; 183 41; 184 41; 
 185 29; 186 59; 187 76; 188 24; 189 94; 
 190 65; 191 65; 192 53; 193 29; 194 41; 
 196 76; 197 82; 198 35; 199 24; 201 47; 
 202 41; 203 65; 205 53; 208 94; 209 106; 
 210 59; 212 59; 213 53; 214 47; 215 29; 
 216 29; 217 247; 218 124; 219 129; 220 71; 
 221 47; 222 24; 223 35; 224 47; 225 65; 
 226 65; 227 29; 228 47; 229 65; 230 41; 
 231 29; 232 65; 233 41; 234 47; 235 59; 
 236 47; 237 53; 238 76; 239 41; 240 29; 
 242 29; 243 76; 244 65; 245 71; 246 29; 
 247 24; 248 24; 250 29; 251 47; 252 41; 
 253 41; 254 47; 255 41; 256 29; 257 65; 
 258 82; 259 65; 260 24; 261 76; 262 929; 
 263 312; 264 159; 265 41; 266 35; 267 53; 
 268 47; 269 71; 270 82; 271 94; 272 76; 
 273 35; 274 35; 276 59; 277 47; 278 65; 
 279 35; 280 53; 281 76; 282 59; 283 47; 
 284 29; 285 88; 286 71; 288 24; 289 53; 
 290 71; 291 29; 293 41; 294 53; 295 47; 
 296 24; 297 71; 298 65; 299 82; 300 82; 
 302 47; 303 41; 304 53; 305 53; 306 41; 
 307 35; 308 76; 309 65; 310 24; 311 47; 
 312 88; 313 59; 314 53; 315 59; 316 35; 
 317 41; 318 65; 320 24; 321 29; 322 29; 
 323 59; 324 82; 325 59; 326 47; 327 112; 
 328 694; 329 294; 330 118; 331 76; 332 82; 
 333 82; 334 82; 335 41; 336 47; 337 71; 
 338 47; 339 35; 340 59; 341 71; 342 71; 
 343 65; 344 65; 345 76; 346 76; 347 35; 
 348 82; 350 35; 351 53; 355 24; 356 88; 
 357 71; 358 41; 359 71; 360 59; 361 141; 
 362 65; 363 71; 364 65; 365 47; 366 29; 
 367 59; 368 41; 369 82; 370 59; 371 35; 
 373 29; 374 76; 375 76; 376 59; 377 41; 
 379 35; 380 29; 381 41; 382 29; 383 35; 
 384 53; 385 35; 386 24; 388 41; 389 65; 
 390 59; 391 106; 392 65; 393 53; 396 29; 
 397 24; 398 29; 399 47; 400 59; 401 41; 
 402 47; 403 41; 404 71; 405 65; 406 59; 
 407 65; 409 53; 410 41; 411 47; 412 65; 
 413 71; 414 65; 415 71; 416 65; 417 65; 
 418 76; 419 65; 420 41; 421 47; 422 65; 
 423 65; 424 71; 425 71; 426 71; 427 65; 
 428 41; 429 71; 430 71; 431 53; 432 35; 
 434 47; 435 59; 437 82; 438 59; 439 24; 
 440 41; 441 35; 442 41; 443 53; 444 65; 
 446 24; 447 59; 448 41; 449 53; 450 59; 
 451 47; 452 35; 453 82; 454 76; 455 29; 
 456 41; 457 59; 458 53; 459 71; 460 47; 
 463 35; 464 59; 465 53; 466 71; 467 47; 
 468 35; 469 41; 470 59; 471 35; 472 71; 
 473 53; 474 41; 475 65; 477 24; 478 65; 
 479 82; 480 47; 481 53; 482 71; 483 71; 
 484 65; 485 76; 486 35; 487 41; 488 47; 
 489 24; 490 41; 491 24; 492 24; 493 59; 
 494 35; 495 65; 496 65; 497 59; 498 41; 
 499 53; 500 29; 501 65; 503 29; 504 59; 
 505 24; 506 71; 507 71; 508 53; 509 53; 
 510 47; 511 47; 512 59; 513 41; 514 41; 
 515 35; 516 41; 517 35; 518 29; 520 41; 
 521 53; 522 53; 523 71; 524 53; 525 29; 
 526 35; 527 35; 528 53; 529 65; 530 53; 
 531 41; 532 53; 533 41; 534 47; 535 59; 
 536 71; 537 65; 540 29; 541 24; 542 35; 
 543 53; 544 53; 547 41; 548 47; 549 53; 
 550 29; 552 24; 554 29; 556 24; 557 24; 
 558 35; 559 35; 561 24; 562 29; 563 24; 
 565 24; 567 41; 579 24; 590 35; 

Name: M000000_A218006-101-xxx_NA_763167,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 763167,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A218006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A218006-101-xxx_
Synon: MST SEL MASS: 204|217|267|369|174
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/77a137a6-3291-4bb6-be14-2c4ec5aaecd0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1875
Num Peaks: 31
 77 144; 79 1000; 83 287; 84 191; 89 191; 
 100 335; 103 761; 117 383; 129 287; 131 191; 
 133 287; 134 144; 145 144; 155 144; 157 96; 
 174 239; 189 144; 191 144; 204 856; 205 335; 
 206 96; 207 144; 217 617; 218 144; 221 96; 
 252 191; 267 239; 319 96; 345 191; 369 96; 
 519 96; 

Name: M001070_A218008-101-xxx_NA_804318,69_TRUE_MDN35_FAME_Indole-3-acetic acid, 5-hydroxy-, 1H- (3TMS)
Synon: MST N: Indole-3-acetic acid, 5-hydroxy-, 1H- (3TMS)
Synon: RI: 804318,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A218008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A218008-101-xxx_
Synon: MST SEL MASS: 290|407|202|216|265
Synon: METB: M001070_no_correct
Synon: METB N: (5-hydroxy-1H-indol-3-yl)acetic acid
Synon: METB N: (5-hydroxyindol-3-yl)acetic acid
Synon: METB N: 2,3-Dibromomaleimide
Synon: METB N: 5-Hydroxy-1H-indole-3-acetic acid
Synon: METB N: 5-Hydroxy-3-Indoleacetic acid
Synon: METB N: 5-Hydroxyindol-3-ylacetic acid
Synon: METB N: 5-Hydroxyindole-3-acetic acid
Synon: METB N: 5-Hydroxyindoleacetate
Synon: METB N: Indole-3-acetic acid, 5-hydroxy-, 1H-
Synon: METB CAS: 54-16-0
Synon: METB KEGG: C05635
Synon: METB InChI: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
Synon: METB InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8369de2c-8fd2-46b8-b49c-1c6e60378f27.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H33NO3Si3
MW: 407,727
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1876
Num Peaks: 390
 70 14; 71 13; 72 36; 76 28; 77 42; 
 78 6; 79 6; 80 2; 81 3; 82 2; 
 83 15; 84 12; 85 9; 86 4; 87 11; 
 88 6; 89 22; 90 5; 91 11; 92 3; 
 93 10; 94 4; 95 6; 96 3; 97 3; 
 98 2; 99 5; 100 13; 101 39; 102 16; 
 103 21; 104 5; 105 17; 106 4; 107 7; 
 108 2; 109 5; 110 1; 111 1; 112 1; 
 113 5; 114 7; 115 58; 116 19; 117 35; 
 118 7; 119 18; 120 5; 121 14; 122 3; 
 123 2; 124 1; 125 1; 126 2; 127 10; 
 128 43; 129 19; 130 23; 131 38; 132 13; 
 133 36; 134 8; 135 9; 136 2; 137 1; 
 138 1; 139 1; 140 6; 141 9; 142 40; 
 143 22; 144 18; 145 25; 146 41; 150 3; 
 151 1; 152 2; 153 2; 154 10; 155 5; 
 156 21; 157 9; 158 10; 159 17; 160 9; 
 161 8; 162 4; 163 2; 164 1; 165 1; 
 166 1; 167 2; 168 3; 169 7; 170 19; 
 171 9; 172 31; 173 12; 174 23; 175 14; 
 176 5; 177 3; 178 1; 179 3; 180 2; 
 181 1; 182 6; 183 4; 184 20; 185 13; 
 186 60; 187 16; 188 17; 189 12; 190 5; 
 191 3; 192 5; 193 5; 194 2; 195 2; 
 196 17; 197 4; 198 10; 199 7; 200 37; 
 201 19; 202 201; 203 68; 204 20; 205 6; 
 206 2; 207 4; 208 2; 209 1; 210 1; 
 211 1; 212 3; 213 3; 214 9; 215 10; 
 216 39; 217 24; 218 36; 219 9; 220 4; 
 221 2; 222 1; 223 1; 224 1; 225 0; 
 226 2; 227 1; 228 3; 229 2; 230 21; 
 231 9; 232 11; 233 15; 234 6; 235 2; 
 236 1; 237 0; 238 0; 239 0; 240 1; 
 241 1; 242 4; 243 2; 244 13; 245 5; 
 246 7; 247 4; 248 5; 249 2; 250 1; 
 251 1; 252 0; 253 0; 254 1; 255 1; 
 256 3; 257 2; 258 9; 259 4; 260 41; 
 261 13; 262 6; 263 2; 264 1; 265 0; 
 266 0; 267 0; 268 0; 269 0; 270 1; 
 271 1; 272 3; 273 2; 274 17; 275 8; 
 276 7; 277 3; 278 1; 279 0; 280 0; 
 281 0; 282 0; 283 0; 284 0; 285 0; 
 286 2; 287 2; 288 51; 289 23; 290 1000; 
 291 290; 292 114; 293 21; 294 4; 295 1; 
 296 1; 297 0; 298 0; 299 0; 300 0; 
 301 0; 302 2; 303 1; 304 9; 305 3; 
 306 3; 307 1; 308 1; 309 0; 310 0; 
 311 0; 312 0; 313 0; 314 0; 315 0; 
 316 1; 317 2; 318 4; 319 2; 320 2; 
 321 1; 322 0; 323 0; 324 0; 325 0; 
 326 0; 327 0; 328 0; 329 0; 330 0; 
 331 0; 332 1; 333 1; 334 4; 335 2; 
 336 1; 337 1; 338 1; 339 1; 340 1; 
 341 1; 342 1; 343 0; 344 1; 345 0; 
 346 1; 347 1; 348 3; 349 2; 350 1; 
 351 1; 352 1; 353 1; 354 1; 355 1; 
 356 1; 357 1; 358 1; 359 0; 360 1; 
 361 0; 362 1; 363 2; 364 30; 365 18; 
 366 9; 367 3; 368 1; 369 1; 370 1; 
 371 0; 372 0; 373 1; 374 1; 375 1; 
 376 1; 377 1; 378 1; 379 1; 380 0; 
 381 0; 382 0; 383 0; 384 0; 385 0; 
 386 0; 387 0; 388 0; 389 0; 390 0; 
 391 1; 392 34; 393 14; 394 6; 395 2; 
 396 0; 401 0; 402 0; 403 0; 404 0; 
 405 1; 406 10; 407 223; 408 84; 409 39; 
 410 10; 411 2; 412 0; 413 0; 414 0; 
 415 0; 416 0; 417 0; 418 0; 419 0; 
 421 0; 431 0; 432 0; 433 0; 434 0; 
 435 0; 449 0; 450 0; 451 0; 452 0; 
 453 0; 454 0; 455 0; 467 0; 468 0; 
 469 0; 470 0; 480 0; 481 0; 483 0; 
 484 0; 487 0; 489 0; 491 0; 500 0; 
 503 0; 504 0; 506 0; 507 0; 509 0; 
 511 0; 522 0; 524 0; 526 0; 542 0; 
 546 0; 550 0; 552 0; 558 0; 559 0; 
 560 0; 562 0; 566 0; 570 0; 572 0; 
 578 0; 586 0; 597 0; 598 0; 599 0; 

Name: M001045_A218009-101-xxx_NA_832163,38_TRUE_MDN35_FAME_Lipoamide, alpha- (1TMS)
Synon: MST N: Lipoamide, alpha- (1TMS)
Synon: RI: 832163,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A218009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A218009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001045_NA_correct
Synon: METB N: ()-alpha-Lipoamide
Synon: METB N: (+/-)-alpha- Lipoamide
Synon: METB N: 5-(1,2-dithiolan-3-yl)pentanamide
Synon: METB N: alpha-Lipoamide
Synon: METB N: alpha-lipoic acid amide
Synon: METB N: alpha-Lipoic amide
Synon: METB N: DL-6,8-Thioctic acid amide
Synon: METB N: DL-alpha-Lipoamide
Synon: METB N: lipoamide
Synon: METB N: Lipoamide, alpha-
Synon: METB N: Thioctamide
Synon: METB N: Thioctic acid amide
Synon: METB N: vitamin N
Synon: METB CAS: 3206-73-3
Synon: METB KEGG: C00248
Synon: METB InChI: InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
Synon: METB InChIKey: FCCDDURTIIUXBY-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7a35b7ba-1467-41fb-8f1e-88630b02ecab.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C11H23NOS2Si
MW: 277,524
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1877
Num Peaks: 175
 70 59; 71 81; 72 186; 76 180; 77 136; 
 78 43; 79 211; 80 52; 81 178; 82 45; 
 83 24; 84 31; 85 103; 86 46; 87 79; 
 88 15; 89 19; 90 101; 91 114; 92 25; 
 93 89; 94 53; 95 85; 96 18; 97 34; 
 98 45; 99 66; 100 108; 101 115; 102 27; 
 103 32; 104 5; 105 203; 106 19; 107 29; 
 108 12; 109 7; 110 5; 111 30; 112 18; 
 113 157; 114 25; 115 266; 116 1000; 117 123; 
 118 62; 119 16; 120 91; 121 28; 122 42; 
 123 56; 124 12; 125 10; 126 24; 127 46; 
 128 427; 129 108; 130 48; 131 659; 132 94; 
 133 35; 134 6; 135 5; 136 2; 137 31; 
 138 15; 139 7; 140 19; 141 14; 142 37; 
 143 7; 144 397; 145 72; 146 29; 150 3; 
 151 5; 152 7; 153 8; 154 68; 155 118; 
 156 78; 157 34; 158 109; 159 22; 160 11; 
 161 6; 162 12; 163 10; 164 3; 165 2; 
 166 4; 167 5; 168 21; 169 8; 170 30; 
 171 25; 172 30; 173 11; 174 4; 175 1; 
 176 3; 177 2; 178 4; 179 6; 180 6; 
 181 4; 182 14; 183 6; 184 79; 185 32; 
 186 10; 187 18; 188 4; 189 3; 190 1; 
 191 2; 192 1; 193 2; 194 13; 195 5; 
 196 115; 197 23; 198 112; 199 21; 200 11; 
 201 3; 202 3; 203 3; 204 1; 205 5; 
 206 1; 210 6; 211 7; 212 124; 213 204; 
 214 42; 215 11; 216 9; 217 7; 218 7; 
 219 2; 221 1; 226 7; 227 11; 228 21; 
 229 7; 230 10; 231 3; 232 1; 243 6; 
 244 317; 245 72; 246 35; 247 6; 248 2; 
 251 0; 257 0; 258 0; 259 1; 260 1; 
 261 2; 262 207; 263 40; 264 29; 265 5; 
 266 1; 276 0; 277 464; 278 98; 279 70; 
 280 12; 281 4; 282 2; 283 1; 316 3; 

Name: M001048_A218010-101-xxx_NA_780988,44_TRUE_MDN35_FAME_Kynurenine (3TMS)
Synon: MST N: Kynurenine (3TMS)
Synon: RI: 780988,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A218010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A218010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001048_NA_correct
Synon: METB N: 2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
Synon: METB N: 3-(2-aminobenzoyl)-alanine
Synon: METB N: kynurenine
Synon: METB N: Kynurenine
Synon: METB KEGG: C00328
Synon: METB InChI: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)
Synon: METB InChIKey: YGPSJZOEDVAXAB-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0e627bc8-3417-423c-b576-94f2100d1b60.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H36N2O3Si3
MW: 424,758
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1878
Num Peaks: 340
 70 42; 71 16; 72 75; 76 69; 77 67; 
 78 13; 79 16; 80 5; 81 4; 82 5; 
 83 10; 84 29; 85 16; 86 41; 87 16; 
 88 11; 89 40; 90 34; 91 88; 92 50; 
 93 21; 94 8; 95 9; 96 5; 97 4; 
 98 10; 99 9; 100 257; 101 46; 102 41; 
 103 46; 104 15; 105 34; 106 15; 107 6; 
 108 4; 109 4; 110 3; 111 2; 112 2; 
 113 4; 114 56; 115 46; 116 30; 117 88; 
 118 368; 119 70; 120 92; 121 21; 122 7; 
 123 5; 124 2; 125 1; 126 2; 127 2; 
 128 17; 129 14; 130 150; 131 75; 132 101; 
 133 95; 134 145; 135 44; 136 18; 137 4; 
 138 1; 139 1; 140 2; 141 2; 142 12; 
 143 16; 144 35; 145 117; 146 105; 150 160; 
 151 26; 152 25; 153 5; 154 5; 155 3; 
 156 11; 157 5; 158 26; 159 13; 160 33; 
 161 16; 162 35; 163 21; 164 16; 165 18; 
 166 5; 167 2; 168 1; 169 2; 170 5; 
 171 7; 172 27; 173 9; 174 310; 175 69; 
 176 78; 177 17; 178 21; 179 5; 180 3; 
 181 2; 182 3; 183 2; 184 9; 185 6; 
 186 9; 187 7; 188 22; 189 8; 190 23; 
 191 48; 192 1000; 193 179; 194 58; 195 8; 
 196 1; 197 1; 198 2; 199 4; 200 5; 
 201 38; 202 124; 203 37; 204 21; 205 9; 
 206 13; 207 18; 208 116; 209 23; 210 7; 
 211 1; 212 1; 213 1; 214 3; 215 20; 
 216 54; 217 144; 218 810; 219 253; 220 77; 
 221 15; 222 4; 223 2; 224 1; 225 1; 
 226 0; 227 3; 228 1; 229 9; 230 9; 
 231 6; 232 44; 233 33; 234 13; 235 19; 
 236 6; 237 2; 238 1; 239 1; 240 0; 
 241 1; 242 1; 243 1; 244 3; 245 17; 
 246 20; 247 10; 248 6; 249 3; 250 2; 
 251 1; 252 1; 253 1; 254 1; 255 1; 
 256 1; 257 2; 258 1; 259 2; 260 2; 
 261 4; 262 14; 263 6; 264 43; 265 12; 
 266 7; 267 3; 268 2; 269 1; 270 1; 
 271 1; 272 1; 273 2; 274 2; 275 2; 
 276 3; 277 3; 278 4; 279 6; 280 5; 
 281 3; 282 2; 283 1; 284 1; 285 1; 
 286 1; 287 1; 288 1; 289 8; 290 14; 
 291 30; 292 12; 293 5; 294 2; 295 1; 
 296 0; 297 0; 298 0; 299 1; 300 0; 
 301 3; 302 3; 303 3; 304 7; 305 17; 
 306 13; 307 412; 308 123; 309 50; 310 10; 
 311 2; 312 1; 313 1; 314 0; 315 1; 
 316 1; 317 3; 318 5; 319 42; 320 42; 
 321 14; 322 5; 323 1; 324 1; 325 0; 
 326 1; 327 1; 328 0; 329 0; 330 0; 
 331 0; 332 0; 333 2; 334 58; 335 26; 
 336 10; 337 4; 338 1; 339 0; 341 1; 
 342 0; 343 0; 344 0; 345 0; 346 0; 
 349 0; 350 0; 351 0; 352 6; 353 1; 
 354 0; 355 1; 356 0; 357 0; 358 0; 
 359 1; 360 0; 361 0; 362 0; 363 1; 
 364 1; 365 1; 366 0; 367 0; 368 0; 
 369 0; 370 0; 371 0; 372 0; 373 1; 
 374 0; 375 0; 376 0; 377 0; 378 1; 
 379 1; 380 1; 381 3; 382 1; 383 1; 
 384 0; 385 0; 386 0; 387 1; 388 0; 
 389 0; 390 0; 391 1; 392 2; 393 2; 
 394 1; 395 0; 396 0; 397 0; 398 0; 
 400 0; 401 0; 402 0; 403 0; 406 1; 
 407 1; 408 1; 409 2; 410 1; 411 0; 
 420 0; 421 0; 422 0; 423 6; 424 135; 
 425 57; 426 26; 427 7; 428 2; 429 1; 

Name: M001055_A218011-101-xxx_NA_771028,75_TRUE_MDN35_FAME_2-Naphthoic acid, 1,4-dihydroxy (3TMS)
Synon: MST N: 2-Naphthoic acid, 1,4-dihydroxy (3TMS)
Synon: RI: 771028,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A218011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A218011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001055_NA_correct
Synon: METB N: 1,4-Dihydroxy-2-naphthalenecarboxylic acid
Synon: METB N: 1,4-dihydroxy-2-naphthoic acid
Synon: METB N: 1,4-dihydroxynaphthalene-2-carboxylic acid
Synon: METB N: 2-Naphthoic acid, 1,4-dihydroxy
Synon: METB KEGG: C03657
Synon: METB InChI: InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)
Synon: METB InChIKey: VOJUXHHACRXLTD-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ad33ae59-ef1b-436f-b0f1-d180a5c80528.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H32O4Si3
MW: 420,723
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1879
Num Peaks: 353
 70 21; 71 23; 72 61; 76 32; 77 62; 
 78 6; 80 1; 81 5; 82 3; 83 18; 
 84 9; 85 13; 86 10; 87 23; 88 7; 
 89 19; 90 4; 91 10; 92 4; 93 8; 
 94 1; 95 5; 96 1; 97 6; 98 9; 
 99 21; 100 6; 101 41; 102 16; 103 41; 
 104 8; 105 34; 106 6; 107 7; 108 2; 
 109 3; 110 6; 111 4; 112 3; 113 35; 
 114 18; 115 57; 116 13; 117 85; 118 12; 
 119 30; 120 6; 121 28; 122 5; 123 6; 
 124 2; 125 7; 126 17; 127 51; 128 107; 
 129 100; 130 17; 131 102; 132 42; 133 135; 
 134 20; 135 20; 136 4; 137 7; 138 5; 
 139 36; 140 12; 141 45; 142 15; 143 41; 
 144 9; 145 44; 146 7; 150 15; 151 16; 
 152 30; 153 30; 154 16; 155 57; 156 16; 
 157 61; 158 17; 159 21; 160 4; 161 14; 
 162 3; 163 5; 164 3; 165 18; 166 7; 
 167 22; 168 8; 169 30; 170 10; 171 25; 
 172 13; 173 11; 174 3; 175 2; 176 1; 
 177 3; 178 4; 179 9; 180 6; 181 16; 
 182 6; 183 58; 184 39; 185 92; 186 23; 
 187 64; 188 13; 189 7; 190 2; 191 8; 
 192 2; 193 13; 194 3; 195 13; 196 4; 
 197 16; 198 30; 199 44; 200 20; 201 33; 
 202 21; 203 10; 204 3; 205 3; 206 1; 
 207 13; 208 4; 209 7; 210 3; 211 12; 
 212 8; 213 173; 214 42; 215 38; 216 10; 
 217 25; 218 7; 219 5; 220 1; 221 4; 
 222 2; 223 4; 224 2; 225 7; 226 4; 
 227 35; 228 14; 229 44; 230 25; 231 18; 
 232 6; 233 3; 234 1; 235 1; 236 1; 
 237 3; 238 1; 239 5; 240 4; 241 13; 
 242 16; 243 29; 244 12; 245 18; 246 9; 
 247 5; 248 2; 249 1; 250 1; 251 1; 
 252 1; 253 7; 254 4; 255 23; 256 14; 
 257 94; 258 49; 259 35; 260 10; 261 10; 
 262 3; 263 2; 264 1; 265 1; 266 1; 
 267 3; 268 2; 269 6; 270 4; 271 23; 
 272 40; 273 190; 274 63; 275 35; 276 9; 
 277 3; 278 1; 279 1; 280 1; 281 1; 
 282 1; 283 3; 284 2; 285 5; 286 8; 
 287 26; 288 12; 289 12; 290 5; 291 3; 
 292 1; 293 1; 294 1; 295 1; 296 1; 
 297 6; 298 3; 299 8; 300 5; 301 19; 
 302 14; 303 9; 304 5; 305 3; 306 1; 
 307 1; 308 1; 309 0; 310 1; 311 1; 
 312 1; 313 5; 314 3; 315 16; 316 7; 
 317 30; 318 11; 319 5; 320 2; 321 1; 
 322 1; 323 1; 324 1; 325 1; 326 1; 
 327 2; 328 1; 329 12; 330 10; 331 71; 
 332 84; 333 33; 334 14; 335 4; 336 1; 
 337 1; 338 0; 339 1; 340 1; 341 12; 
 342 5; 343 2; 344 1; 345 3; 346 3; 
 347 19; 348 11; 349 8; 350 4; 351 1; 
 352 1; 353 1; 354 1; 355 1; 356 2; 
 357 2; 358 1; 359 1; 360 1; 361 1; 
 362 5; 363 6; 364 6; 365 4; 366 2; 
 367 1; 368 1; 369 1; 370 1; 371 3; 
 372 3; 373 2; 374 2; 375 2; 376 2; 
 377 1; 378 1; 379 1; 380 1; 381 1; 
 382 1; 383 1; 384 1; 385 1; 386 1; 
 387 4; 388 5; 389 5; 390 3; 391 2; 
 392 1; 393 0; 394 0; 395 0; 396 0; 
 397 0; 398 0; 399 1; 400 1; 401 2; 
 402 4; 403 16; 404 104; 405 1000; 406 409; 
 407 193; 408 52; 409 13; 410 3; 411 1; 
 412 1; 413 1; 414 1; 415 1; 416 1; 
 417 1; 418 1; 419 7; 420 41; 421 17; 
 422 7; 423 2; 424 0; 429 0; 430 0; 
 432 0; 446 0; 507 0; 

Name: M000000_A218014-101-xxx_NA_763623,75_PRED_MDN35_FAME_Gamma-Glutamylleucine_2TMS
Synon: MST N: Gamma-Glutamylleucine_2TMS
Synon: RI: 763623,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A218014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A218014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/abb10ddb-6940-4348-a03e-49c00ed5e60c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1880
Num Peaks: 195
 70 32; 71 6; 76 27; 77 17; 78 1; 
 79 3; 80 6; 81 5; 82 14; 83 49; 
 84 324; 86 1000; 87 70; 88 5; 89 8; 
 90 2; 91 4; 92 2; 93 2; 94 3; 
 95 21; 96 14; 97 11; 98 8; 99 39; 
 100 19; 101 6; 102 9; 103 15; 104 2; 
 105 1; 107 3; 108 3; 109 16; 110 8; 
 111 6; 112 15; 113 7; 114 9; 115 6; 
 116 12; 117 23; 118 5; 119 2; 122 2; 
 123 3; 124 8; 125 3; 126 8; 127 20; 
 128 40; 129 50; 130 26; 131 26; 132 4; 
 133 7; 134 5; 135 3; 136 4; 137 1; 
 138 1; 139 2; 140 20; 141 9; 142 17; 
 143 6; 144 19; 145 19; 146 17; 150 1; 
 151 38; 152 128; 153 14; 154 5; 155 7; 
 156 28; 157 7; 158 73; 159 16; 160 29; 
 161 4; 162 2; 166 1; 167 1; 168 8; 
 169 89; 170 15; 171 16; 172 8; 173 23; 
 174 4; 175 4; 179 2; 180 6; 181 2; 
 182 3; 184 4; 185 15; 186 96; 187 16; 
 188 45; 189 24; 190 4; 191 1; 192 1; 
 195 1; 196 5; 197 6; 198 3; 199 2; 
 200 3; 201 46; 202 42; 203 9; 204 22; 
 205 4; 206 2; 207 2; 209 1; 210 1; 
 211 1; 212 7; 213 10; 214 90; 215 14; 
 216 7; 217 1; 219 1; 221 1; 224 6; 
 225 1; 226 4; 227 18; 228 5; 229 3; 
 230 8; 231 1; 232 4; 233 1; 237 1; 
 238 1; 240 13; 241 2; 242 284; 243 49; 
 244 16; 245 7; 246 1; 253 6; 254 4; 
 255 2; 256 1; 258 7; 259 1; 261 3; 
 267 1; 268 1; 270 838; 271 160; 272 44; 
 273 6; 274 13; 275 3; 276 4; 281 1; 
 285 3; 287 35; 288 6; 289 2; 297 6; 
 298 1; 299 12; 300 1; 301 1; 314 7; 
 315 1; 330 5; 331 1; 343 7; 344 2; 
 345 1; 348 3; 361 7; 362 2; 371 8; 
 372 5; 373 1; 386 1; 387 1; 389 124; 
 390 32; 391 15; 392 2; 404 4; 405 2; 

Name: M000000_A219001-101-xxx_NA_765857,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 765857,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A219001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A219001-101-xxx_
Synon: MST SEL MASS: 243|305|320|333|231
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8a8bcbb6-1d15-4ab2-8ff1-79ccb5041ce5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1885
Num Peaks: 70
 72 56; 81 155; 87 39; 88 22; 89 108; 
 99 26; 101 26; 102 60; 103 384; 104 39; 
 115 22; 116 73; 117 409; 118 34; 119 26; 
 127 22; 129 668; 130 112; 131 108; 132 13; 
 133 216; 134 39; 141 26; 142 17; 143 151; 
 144 22; 150 26; 153 30; 155 73; 157 30; 
 159 17; 163 13; 171 78; 173 22; 177 13; 
 189 34; 191 47; 203 47; 204 26; 205 384; 
 206 69; 207 34; 215 22; 216 13; 217 310; 
 218 56; 219 26; 221 47; 222 13; 229 26; 
 231 246; 232 60; 233 39; 242 13; 243 1000; 
 244 220; 245 91; 246 17; 248 13; 304 30; 
 305 409; 306 125; 307 65; 317 22; 319 39; 
 320 134; 321 47; 322 22; 333 52; 334 22; 

Name: M000207_A219002-101-xxx_NA_772530,69_PRED_MDN35_FAME_Glycine, N-cinnamoyl-, trans- (1TMS)
Synon: MST N: Glycine, N-cinnamoyl-, trans- (1TMS)
Synon: RI: 772530,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A219002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A219002-101-xxx_
Synon: MST SEL MASS: 131|232|156|262|276
Synon: METB: M000207_E-_preferred
Synon: METB N: Cinnamoylglycine
Synon: METB N: Glycine, N-cinnamoyl-
Synon: METB N: Glycine, N-cinnamoyl-, E-
Synon: METB N: Glycine, N-cinnamoyl-, EZ-
Synon: METB N: Glycine, N-cinnamoyl-, Z-
Synon: METB N: N-(Cinnamoyl)Glycine
Synon: METB KEGG: not found
Synon: METB MAPMAN: N-Cinnamoylglycine
Synon: METB InChI: InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+
Synon: METB InChIKey: YAADMLWHGMUGQL-VOTSOKGWSA-N
Synon: METB CLASS: Conjugate (Phenylpropanoyl, Amino acid)
Synon: METB: M000207_Z-_rare
Synon: METB N: Cinnamoylglycine
Synon: METB N: Glycine, N-cinnamoyl-
Synon: METB N: Glycine, N-cinnamoyl-, E-
Synon: METB N: Glycine, N-cinnamoyl-, EZ-
Synon: METB N: Glycine, N-cinnamoyl-, Z-
Synon: METB N: N-(Cinnamoyl)Glycine
Synon: METB KEGG: not found
Synon: METB MAPMAN: N-Cinnamoylglycine
Synon: METB InChI: InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6-
Synon: METB InChIKey: YAADMLWHGMUGQL-SREVYHEPSA-N
Synon: METB CLASS: Conjugate (Phenylpropanoyl, Amino acid)
Synon: METB: M000207_EZ-_rare
Synon: METB N: Cinnamoylglycine
Synon: METB N: Glycine, N-cinnamoyl-
Synon: METB N: Glycine, N-cinnamoyl-, E-
Synon: METB N: Glycine, N-cinnamoyl-, EZ-
Synon: METB N: Glycine, N-cinnamoyl-, Z-
Synon: METB N: N-(Cinnamoyl)Glycine
Synon: METB CAS: 16534-24-0
Synon: METB KEGG: not found
Synon: METB MAPMAN: N-Cinnamoylglycine
Synon: METB InChI: InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)
Synon: METB InChIKey: YAADMLWHGMUGQL-UHFFFAOYSA-N
Synon: METB CLASS: Conjugate (Phenylpropanoyl, Amino acid)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/941aa9d3-870a-4dc8-a3d5-dced5c887d08.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C14H19NO3Si
MW: 277,392
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1886
Num Peaks: 38
 76 78; 77 453; 78 39; 87 16; 88 17; 
 101 26; 102 136; 103 503; 104 52; 109 25; 
 115 49; 116 30; 117 31; 129 13; 130 24; 
 131 1000; 132 100; 143 13; 146 272; 156 243; 
 157 30; 158 23; 159 8; 160 12; 161 17; 
 186 14; 187 8; 203 20; 204 6; 216 19; 
 218 13; 232 169; 233 48; 234 13; 262 33; 
 263 6; 276 16; 277 12; 

Name: M000185_A219003-101-xxx_NA_769811,88_PRED_MDN35_FAME_Indole-3-butanoic acid, 1H- (2TMS)
Synon: MST N: Indole-3-butanoic acid, 1H- (2TMS)
Synon: RI: 769811,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A219003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A219003-101-xxx_
Synon: MST SEL MASS: 202|215|347|332|258
Synon: METB: M000185_no_preferred
Synon: METB N: 1H-indole-3-butanoic acid
Synon: METB N: 3-INDOLEBUTYRIC ACID
Synon: METB N: 3-indolyl-gamma-butyric acid
Synon: METB N: 4-(1H-indol-3-yl)butanoic acid
Synon: METB N: 4-(3-Indolyl)butanoic acid
Synon: METB N: 4-(indol-3-yl)butyric acid
Synon: METB N: 4-indol-3-ylbutyric acid
Synon: METB N: IBA
Synon: METB N: Indole -3-butyric acid
Synon: METB N: indole-3-butanoic acid
Synon: METB N: Indole-3-butanoic acid, 1H-
Synon: METB N: indole-3-butyric acid
Synon: METB N: Indole-3-butyric acid
Synon: METB N: Indolebutyric acid
Synon: METB N: Seradix
Synon: METB CAS: 133-32-4
Synon: METB KEGG: C11284
Synon: METB MAPMAN: Indole-3-butyrate
Synon: METB InChI: InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
Synon: METB InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N
Synon: METB CLASS: Indole
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0957287a-6e86-40e4-ab71-b51ebed7fd1f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H29NO2Si2
MW: 347,600
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1887
Num Peaks: 83
 70 6; 76 27; 77 26; 85 8; 86 25; 
 87 7; 89 11; 91 6; 101 7; 102 20; 
 103 16; 105 8; 115 32; 116 9; 117 14; 
 119 7; 127 6; 128 16; 129 86; 130 83; 
 131 23; 132 8; 133 12; 134 6; 141 5; 
 143 65; 144 18; 145 45; 146 10; 154 9; 
 156 36; 157 9; 158 5; 159 6; 160 14; 
 166 27; 167 15; 168 15; 169 7; 170 22; 
 172 20; 173 4; 174 10; 182 7; 184 18; 
 185 8; 186 33; 187 11; 188 8; 189 8; 
 190 6; 198 7; 200 51; 202 1000; 203 226; 
 204 59; 205 8; 213 3; 215 396; 216 89; 
 217 22; 218 4; 228 19; 229 15; 230 7; 
 240 12; 242 14; 243 3; 256 8; 258 33; 
 259 8; 260 3; 274 4; 304 28; 305 9; 
 306 3; 332 44; 333 13; 334 4; 347 225; 
 348 67; 349 25; 350 5; 

Name: M000012_A219006-101-xxx_NA_815325,06_TRUE_MDN35_FAME_Tryptophan (2TMS)
Synon: MST N: Tryptophan (2TMS)
Synon: RI: 815325,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A219006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A219006-101-xxx_
Synon: MST SEL MASS: 130|218|100|231|305
Synon: METB: M000012_DL-_correct
Synon: METB N: 2-amino-3-(1H-indol-3-yl)propanoic acid
Synon: METB N: Alanine, 3-indol-3-yl-
Synon: METB N: alpha-Amino-beta-(3-indolyl)-propionic acid
Synon: METB N: alpha-amino-beta-3-indolepropionic acid
Synon: METB N: beta-3-indolylalanine
Synon: METB N: DL-Tryptophan
Synon: METB N: Htrp
Synon: METB N: Propanoic acid, 2-amino-3-indolyl-
Synon: METB N: triptofano
Synon: METB N: tryptophan
Synon: METB N: Tryptophan
Synon: METB N: tryptophane
Synon: METB CAS: 54-12-6
Synon: METB KEGG: C00078
Synon: METB MAPMAN: Tryptophan
Synon: METB InChI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
Synon: METB InChIKey: QIVBCDIJIAJPQS-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7c90562d-fe42-44a7-9ae3-05898c416309.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C17H28N2O2Si2
MW: 348,588
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1888
Num Peaks: 123
 70 10; 71 12; 72 40; 76 35; 77 153; 
 78 16; 79 7; 80 2; 83 3; 84 12; 
 85 10; 86 27; 87 11; 88 5; 89 14; 
 90 8; 91 5; 92 2; 93 3; 98 3; 
 99 4; 100 381; 101 83; 102 74; 103 109; 
 104 13; 105 6; 107 1; 113 3; 114 11; 
 115 31; 116 11; 117 36; 118 27; 119 7; 
 120 2; 127 3; 128 46; 129 51; 130 1000; 
 131 169; 132 187; 133 44; 134 10; 135 3; 
 140 3; 141 3; 142 7; 143 9; 144 12; 
 145 6; 146 8; 150 2; 154 2; 155 6; 
 156 9; 157 8; 158 29; 159 16; 160 13; 
 161 3; 162 2; 163 16; 164 2; 165 1; 
 169 8; 170 8; 171 2; 172 5; 173 2; 
 174 13; 175 3; 176 9; 177 2; 184 7; 
 185 3; 186 6; 187 2; 188 6; 189 2; 
 190 5; 191 1; 198 1; 199 5; 200 4; 
 201 2; 202 18; 203 29; 204 19; 205 4; 
 206 1; 213 1; 214 6; 215 12; 216 10; 
 217 4; 218 820; 219 214; 220 82; 221 14; 
 222 2; 229 5; 230 18; 231 96; 232 21; 
 233 5; 234 2; 243 3; 244 1; 259 1; 
 261 1; 276 2; 277 1; 303 0; 305 22; 
 306 11; 307 4; 333 11; 334 3; 335 1; 
 348 8; 349 3; 350 1; 

Name: M000870_A219007-101-xxx_NA_767453,12_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 767453,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A219007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A219007-101-xxx_
Synon: MST SEL MASS: 221|281|355|429|267
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7e9de64b-c241-469a-acc9-99fa9f4f504f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1889
Num Peaks: 130
 72 19; 76 19; 85 29; 87 77; 88 10; 
 89 10; 96 10; 103 19; 105 10; 115 10; 
 117 77; 118 10; 119 19; 126 10; 131 144; 
 132 19; 133 154; 134 10; 145 67; 150 10; 
 161 10; 163 19; 177 10; 179 10; 189 19; 
 191 87; 192 19; 193 48; 194 10; 205 87; 
 206 19; 207 500; 208 106; 209 58; 210 10; 
 219 10; 221 1000; 222 231; 223 135; 224 19; 
 235 10; 249 48; 250 10; 251 29; 252 10; 
 253 10; 263 10; 265 87; 266 29; 267 173; 
 268 48; 269 29; 270 10; 279 38; 280 19; 
 281 654; 282 183; 283 115; 284 19; 295 163; 
 296 48; 297 29; 298 10; 323 10; 324 10; 
 325 87; 326 38; 327 106; 328 29; 329 19; 
 339 29; 340 19; 341 212; 342 67; 343 48; 
 344 10; 354 48; 355 808; 356 327; 357 202; 
 358 48; 359 19; 369 29; 370 10; 371 10; 
 383 10; 385 19; 386 10; 387 10; 399 29; 
 400 29; 401 96; 402 38; 403 29; 404 10; 
 413 10; 414 10; 415 58; 416 29; 417 19; 
 428 67; 429 683; 430 346; 431 212; 432 77; 
 433 19; 434 10; 459 29; 460 19; 461 29; 
 462 10; 474 10; 475 19; 476 10; 489 19; 
 490 10; 491 10; 502 10; 503 38; 504 29; 
 505 19; 506 10; 533 10; 534 10; 535 29; 
 536 19; 537 10; 563 10; 577 10; 578 10; 

Name: M000490_A219008-101-xxx_NA_768264,69_PRED_MDN35_FAME_Octadecatrienoic acid, 6,9,12-(Z,Z,Z)-, n- (1TMS)
Synon: MST N: Octadecatrienoic acid, 6,9,12-(Z,Z,Z)-, n- (1TMS)
Synon: RI: 768264,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A219008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A219008-101-xxx_
Synon: MST SEL MASS: 335|350|91|129|117
Synon: METB: M000490_n-_preferred
Synon: METB N: (6,9,12)-linolenic acid
Synon: METB N: (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid
Synon: METB N: (6Z,9Z,12Z)-Octadecatrienoic acid
Synon: METB N: (Z,Z,Z)-6,9,12-octadecatrienoic acid
Synon: METB N: 18:3 (n-6)
Synon: METB N: 6,9,12-Octadecatrienoic acid
Synon: METB N: 6-cis,9-cis,12-cis-octadecatrienoic acid
Synon: METB N: all-cis-6,9,12-octadecatrienoic acid
Synon: METB N: C18:3 (n-6)
Synon: METB N: C18:3, n-6,9,12 all-cis
Synon: METB N: cis-Delta(6,9,12)-octadecatrienoic acid
Synon: METB N: gamma-linolenic acid
Synon: METB N: gamma-Linolenic acid
Synon: METB N: gamma-Linolensaeure
Synon: METB N: gamoleic acid
Synon: METB N: gamolenic acid
Synon: METB N: GLA
Synon: METB N: Linolenic acid, gamma-
Synon: METB N: Octadeca-6,9,12-triensaeure
Synon: METB N: Octadecatrienoic acid, 6,9,12-(Z,Z,Z)-
Synon: METB N: Octadecatrienoic acid, 6,9,12-(Z,Z,Z)-, n-
Synon: METB CAS: 506-26-3
Synon: METB KEGG: C06426
Synon: METB InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-
Synon: METB InChIKey: VZCCETWTMQHEPK-QNEBEIHSSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/95449928-0a4b-45fa-9018-3de6013533b9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H38O2Si
MW: 350,611
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1890
Num Peaks: 178
 70 16; 71 40; 72 61; 76 108; 77 352; 
 78 230; 79 1000; 80 733; 81 609; 82 115; 
 83 109; 84 145; 85 67; 86 16; 87 9; 
 88 11; 89 41; 90 7; 91 588; 92 175; 
 93 528; 94 381; 95 389; 96 118; 97 78; 
 98 38; 99 26; 100 3; 101 20; 102 4; 
 103 31; 104 27; 105 277; 106 135; 107 278; 
 108 138; 109 102; 110 36; 111 20; 112 7; 
 113 6; 114 1; 115 27; 116 87; 117 374; 
 118 72; 119 188; 120 259; 121 234; 122 89; 
 123 68; 124 18; 125 10; 126 1; 127 6; 
 128 10; 129 389; 130 65; 131 163; 132 62; 
 133 165; 134 88; 135 136; 136 91; 137 51; 
 138 9; 139 6; 141 9; 142 13; 143 51; 
 144 26; 145 222; 146 34; 150 138; 151 31; 
 152 4; 153 6; 154 1; 155 37; 156 9; 
 157 58; 158 13; 159 62; 160 13; 161 78; 
 162 94; 163 81; 164 40; 165 13; 166 1; 
 167 7; 168 3; 169 23; 170 6; 171 51; 
 172 10; 173 41; 174 10; 175 71; 176 40; 
 177 50; 178 18; 179 4; 180 1; 181 6; 
 182 1; 183 18; 184 3; 185 60; 186 10; 
 187 18; 188 7; 189 33; 190 13; 191 14; 
 192 6; 193 1; 195 3; 197 9; 198 1; 
 199 14; 200 3; 201 10; 202 3; 203 14; 
 204 7; 205 4; 206 4; 209 3; 210 1; 
 211 7; 212 3; 213 6; 214 1; 215 3; 
 216 3; 217 6; 218 17; 219 4; 221 1; 
 223 7; 224 3; 225 3; 227 1; 231 1; 
 232 4; 233 1; 235 7; 237 6; 238 1; 
 239 4; 241 3; 242 1; 243 14; 244 3; 
 249 18; 250 3; 251 6; 252 21; 253 9; 
 254 1; 260 14; 261 1; 263 6; 264 1; 
 265 10; 266 3; 267 1; 277 1; 279 4; 
 280 1; 293 4; 294 1; 307 1; 335 26; 
 336 6; 350 20; 351 4; 

Name: M001050_A219009-101-xxx_NA_801709,12_TRUE_MDN35_FAME_Indole-3-pyruvic acid (1MEOX) (2TMS) MP
Synon: MST N: Indole-3-pyruvic acid (1MEOX) (2TMS) MP
Synon: RI: 801709,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A219009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A219009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001050_NA_correct
Synon: METB N: (indol-3-yl)pyruvic acid
Synon: METB N: 3-(1H-indol-3-yl)-2-oxopropanoic acid
Synon: METB N: 3-(indol-3-yl)pyruvic acid
Synon: METB N: indole-3-pyruvic acid
Synon: METB N: Indole-3-pyruvic acid
Synon: METB N: Indolepyruvic acid
Synon: METB KEGG: C00331
Synon: METB InChI: InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
Synon: METB InChIKey: RSTKLPZEZYGQPY-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ff5019ea-3794-49fc-a42f-e9e45576fc03.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H28N2O3Si2
MW: 376,598
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1891
Num Peaks: 224
 70 118; 71 29; 72 173; 76 117; 77 164; 
 78 35; 79 17; 80 9; 81 5; 82 7; 
 83 5; 84 661; 85 38; 86 36; 87 13; 
 88 11; 89 286; 90 32; 91 37; 92 9; 
 93 16; 94 7; 95 4; 96 4; 98 17; 
 99 5; 100 33; 101 73; 102 157; 103 91; 
 104 19; 105 32; 106 7; 107 8; 108 14; 
 109 7; 110 2; 112 5; 113 7; 114 12; 
 115 59; 116 21; 117 45; 118 9; 119 23; 
 120 8; 121 3; 122 5; 123 6; 126 4; 
 127 33; 128 125; 129 463; 130 388; 131 79; 
 132 27; 133 27; 134 15; 135 8; 136 8; 
 137 2; 140 9; 141 7; 142 27; 143 48; 
 144 44; 145 94; 146 40; 150 7; 151 2; 
 153 6; 154 28; 155 108; 156 146; 157 29; 
 158 26; 159 18; 160 36; 161 10; 162 7; 
 163 2; 167 56; 168 14; 169 29; 170 89; 
 171 31; 172 72; 173 16; 174 23; 175 5; 
 176 2; 179 2; 181 33; 182 17; 183 20; 
 184 46; 185 38; 186 129; 187 47; 188 29; 
 189 9; 190 3; 191 2; 193 2; 194 5; 
 195 6; 196 5; 197 8; 198 44; 199 34; 
 200 196; 201 48; 202 1000; 203 192; 204 59; 
 205 7; 206 3; 207 7; 208 2; 209 4; 
 210 3; 211 17; 212 12; 213 545; 214 111; 
 215 35; 216 29; 217 9; 218 14; 219 6; 
 220 2; 221 2; 225 15; 226 7; 227 519; 
 228 307; 229 129; 230 35; 231 7; 232 12; 
 233 4; 234 2; 239 7; 240 3; 241 5; 
 242 6; 243 4; 244 4; 245 3; 246 52; 
 247 15; 248 6; 249 1; 253 2; 254 5; 
 255 122; 256 29; 257 37; 258 21; 259 9; 
 260 4; 261 2; 262 2; 269 3; 271 5; 
 272 4; 273 29; 274 211; 275 69; 276 27; 
 277 6; 285 16; 286 6; 287 8; 288 13; 
 289 6; 290 127; 291 33; 292 12; 294 1; 
 299 3; 300 140; 301 438; 302 149; 303 62; 
 304 32; 305 8; 307 3; 316 4; 317 3; 
 318 75; 319 24; 320 11; 321 2; 322 1; 
 323 1; 324 1; 327 1; 328 0; 329 4; 
 330 111; 331 58; 332 25; 333 6; 344 7; 
 345 530; 346 188; 347 73; 348 15; 349 4; 
 355 0; 361 35; 362 11; 363 5; 364 1; 
 369 0; 370 0; 375 6; 376 217; 377 75; 
 378 28; 379 5; 393 0; 433 12; 

Name: M001127_A219010-101-xxx_NA_758504,25_TRUE_MDN35_FAME_Malic acid, 3-oxalo- (1MEOX) (4TMS) MP
Synon: MST N: Malic acid, 3-oxalo- (1MEOX) (4TMS) MP
Synon: RI: 758504,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A219010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A219010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001127_NA_correct
Synon: METB N: 1-hydroxy-3-oxo-1,2,3-propanetricarboxylic acid
Synon: METB N: 1-hydroxy-3-oxopropane-1,2,3-tricarboxylic acid
Synon: METB N: 3-oxalomalic acid
Synon: METB N: Malic acid, 3-oxalo-
Synon: METB KEGG: C01990
Synon: METB InChI: InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)
Synon: METB InChIKey: YILAUJBAPQXZGM-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fda144dd-1d94-40ea-88d6-ec4a0784ecc9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H41NO8Si4
MW: 523,873
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1892
Num Peaks: 162
 70 109; 71 80; 72 499; 76 147; 77 138; 
 78 20; 82 26; 83 70; 84 155; 85 40; 
 89 1000; 90 71; 91 36; 92 12; 93 37; 
 94 71; 98 125; 99 165; 100 55; 101 146; 
 102 62; 103 108; 104 9; 105 19; 111 26; 
 113 67; 115 158; 116 19; 117 217; 118 12; 
 119 45; 120 18; 122 106; 127 162; 128 32; 
 129 64; 131 448; 132 41; 133 776; 134 67; 
 135 35; 136 47; 138 18; 140 319; 141 77; 
 142 28; 143 407; 144 47; 145 21; 150 53; 
 152 28; 154 16; 156 13; 158 13; 159 11; 
 160 7; 161 24; 162 3; 163 142; 164 28; 
 166 127; 168 31; 170 16; 171 253; 172 101; 
 173 36; 174 17; 175 23; 177 12; 179 5; 
 180 23; 186 20; 189 18; 190 19; 191 59; 
 192 6; 194 322; 195 64; 196 25; 202 22; 
 204 45; 205 10; 210 38; 214 28; 216 15; 
 217 121; 218 16; 219 92; 221 57; 222 49; 
 224 49; 225 14; 226 20; 238 9; 240 26; 
 242 41; 244 9; 245 43; 246 24; 255 8; 
 261 21; 263 4; 266 49; 268 32; 270 15; 
 274 4; 283 6; 284 177; 285 59; 286 14; 
 289 47; 296 11; 305 17; 308 4; 310 23; 
 312 24; 313 17; 314 24; 316 17; 317 21; 
 318 4; 320 13; 321 5; 333 62; 334 37; 
 335 17; 336 10; 342 262; 343 60; 344 28; 
 345 6; 346 7; 356 163; 357 36; 358 67; 
 360 28; 361 311; 362 84; 363 42; 372 8; 
 374 14; 387 8; 392 5; 394 6; 400 26; 
 401 30; 402 16; 403 10; 404 6; 416 26; 
 431 13; 432 428; 433 187; 434 71; 435 26; 
 436 13; 465 3; 468 3; 522 19; 541 3; 
 546 5; 598 5; 

Name: M000000_A219011-101-xxx_NA_770835,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 770835,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A219011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A219011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3a7292b7-7fbd-4e06-94ab-3492a371a72c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1893
Num Peaks: 390
 70 44; 72 81; 76 76; 77 218; 78 64; 
 79 136; 80 22; 81 25; 82 19; 83 33; 
 84 19; 85 55; 86 123; 87 21; 88 8; 
 89 28; 90 7; 91 401; 92 65; 93 42; 
 94 8; 95 13; 96 6; 97 21; 98 9; 
 99 52; 100 12; 101 8; 102 13; 103 97; 
 104 39; 105 612; 106 82; 107 31; 108 21; 
 109 13; 110 8; 111 12; 112 6; 113 5; 
 114 4; 115 91; 116 35; 117 156; 118 39; 
 119 137; 120 30; 121 25; 122 1; 123 2; 
 125 3; 126 2; 127 10; 128 26; 129 112; 
 130 156; 131 110; 132 240; 133 1000; 134 120; 
 135 26; 136 3; 137 5; 138 1; 139 1; 
 142 7; 143 81; 144 26; 145 171; 146 82; 
 150 9; 151 10; 152 3; 153 7; 155 1; 
 156 8; 157 5; 158 1; 159 28; 160 69; 
 161 172; 162 26; 163 32; 164 7; 165 24; 
 166 12; 169 11; 170 41; 171 18; 172 2; 
 173 30; 174 5; 175 9; 176 1; 177 89; 
 178 19; 179 20; 180 12; 181 8; 183 86; 
 184 14; 185 5; 186 0; 187 6; 188 382; 
 189 66; 190 8; 191 16; 192 6; 193 30; 
 194 6; 195 4; 198 0; 199 0; 201 3; 
 202 0; 203 38; 204 29; 205 18; 206 21; 
 207 34; 208 13; 209 8; 210 12; 211 3; 
 212 1; 213 0; 215 1; 216 0; 217 20; 
 218 9; 219 164; 220 33; 221 17; 222 7; 
 223 11; 224 3; 226 1; 227 3; 228 1; 
 229 0; 230 0; 231 0; 232 0; 233 12; 
 234 29; 235 28; 236 7; 237 2; 240 0; 
 242 0; 243 0; 244 1; 245 2; 246 0; 
 247 0; 248 0; 249 1; 250 24; 251 8; 
 252 1; 255 0; 257 1; 258 0; 259 0; 
 260 0; 262 1; 263 5; 264 1; 269 0; 
 270 0; 271 0; 275 0; 276 0; 277 0; 
 278 49; 279 10; 280 3; 281 1; 284 0; 
 285 0; 286 0; 287 0; 288 0; 289 0; 
 290 0; 291 1; 294 0; 295 1; 297 0; 
 298 0; 299 2; 300 0; 301 0; 302 0; 
 304 0; 305 0; 307 0; 308 1; 309 4; 
 310 1; 311 1; 314 0; 315 0; 317 0; 
 319 0; 320 0; 321 0; 322 0; 323 0; 
 324 0; 325 0; 326 0; 330 0; 331 0; 
 333 0; 334 0; 335 0; 336 0; 337 0; 
 338 0; 339 0; 342 1; 344 0; 345 0; 
 346 0; 348 0; 351 0; 352 0; 353 15; 
 354 6; 355 1; 357 0; 359 0; 360 0; 
 363 0; 364 0; 366 0; 367 0; 368 14; 
 369 5; 370 1; 371 0; 373 0; 374 0; 
 375 0; 376 0; 377 0; 378 0; 382 0; 
 383 0; 384 0; 386 0; 388 0; 390 0; 
 392 0; 393 0; 394 0; 402 0; 404 0; 
 407 0; 408 1; 409 0; 411 0; 412 0; 
 413 0; 415 0; 416 0; 417 0; 418 0; 
 420 0; 421 0; 422 0; 423 0; 424 0; 
 425 0; 427 0; 429 0; 430 0; 433 0; 
 435 0; 437 0; 438 0; 439 0; 440 0; 
 441 0; 442 0; 443 0; 444 0; 445 0; 
 446 0; 447 0; 449 0; 451 0; 452 0; 
 453 0; 454 0; 456 0; 457 0; 458 0; 
 460 0; 461 0; 462 0; 463 0; 464 0; 
 467 0; 468 0; 469 0; 470 0; 471 0; 
 472 0; 473 0; 475 0; 476 0; 478 0; 
 479 0; 480 0; 482 0; 484 0; 485 0; 
 486 0; 487 0; 488 0; 489 0; 490 0; 
 492 0; 494 0; 495 0; 496 0; 497 0; 
 500 0; 501 0; 502 0; 504 0; 507 0; 
 508 0; 509 0; 510 0; 511 0; 512 0; 
 513 0; 514 0; 517 0; 519 0; 521 0; 
 523 0; 524 0; 530 0; 532 0; 534 0; 
 535 0; 536 0; 537 0; 538 0; 539 0; 
 540 0; 541 0; 542 0; 543 0; 545 0; 
 546 0; 548 0; 549 0; 553 0; 555 0; 
 557 0; 560 0; 561 0; 562 0; 566 0; 
 567 0; 569 0; 570 0; 571 0; 574 0; 
 576 0; 577 0; 578 0; 580 0; 581 0; 
 583 0; 584 0; 586 0; 590 1; 592 0; 
 594 0; 596 0; 597 0; 599 0; 600 0; 

Name: M000000_A219012-101-xxx_NA_767996,44_PRED_MDN35_FAME_Unknown#sst-cgl-101
Synon: MST N: Unknown#sst-cgl-101
Synon: RI: 767996,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A219012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A219012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ec19afba-20bb-4415-8774-9a1db52eb635.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1894
Num Peaks: 45
 81 55; 89 52; 90 39; 96 45; 103 123; 
 105 42; 108 48; 116 61; 117 161; 128 45; 
 129 1000; 130 123; 143 106; 160 39; 169 132; 
 173 42; 185 71; 191 84; 200 48; 205 219; 
 217 961; 218 187; 219 81; 231 129; 235 29; 
 243 394; 244 110; 245 65; 255 65; 270 503; 
 271 213; 299 410; 300 148; 305 168; 306 48; 
 314 97; 315 232; 316 65; 319 42; 320 42; 
 360 184; 361 74; 387 458; 388 171; 389 103; 

Name: M000550_A220001-101-xxx_NA_771587,31_PRED_MDN35_FAME_Docosane, n-
Synon: MST N: Docosane, n-
Synon: RI: 771587,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A220001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A220001-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|310
Synon: METB: M000550_n-_preferred
Synon: METB N: CH3-[CH2]20-CH3
Synon: METB N: docosane
Synon: METB N: Docosane
Synon: METB N: Docosane, n-
Synon: METB N: Dokosan
Synon: METB N: n-docosane
Synon: METB CAS: 629-97-0
Synon: METB InChI: InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
Synon: METB InChIKey: HOWGUJZVBDQJKV-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/abd59c73-3ca6-4508-b950-18336db59be3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H46
MW: 310,601
CAS#: 629-97-0
Comment: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1896
Num Peaks: 88
 70 167; 71 1000; 72 59; 77 4; 78 1; 
 79 8; 80 2; 81 20; 82 49; 83 151; 
 84 85; 85 689; 86 46; 87 2; 91 1; 
 92 0; 93 1; 94 1; 95 7; 96 29; 
 97 117; 98 61; 99 251; 100 18; 101 1; 
 102 0; 103 1; 105 1; 109 2; 110 15; 
 111 57; 112 44; 113 150; 114 13; 115 1; 
 123 1; 124 8; 125 28; 126 33; 127 99; 
 128 9; 137 1; 138 4; 139 11; 140 27; 
 141 68; 142 7; 152 3; 153 4; 154 21; 
 155 45; 156 5; 166 1; 167 3; 168 16; 
 169 32; 170 4; 180 1; 181 1; 182 13; 
 183 23; 184 3; 194 0; 195 1; 196 9; 
 197 17; 198 3; 210 7; 211 14; 212 2; 
 224 6; 225 11; 226 2; 238 5; 239 9; 
 240 2; 252 4; 253 8; 254 2; 266 2; 
 267 4; 268 1; 280 1; 281 2; 282 0; 
 310 12; 311 4; 312 1; 

Name: M000106_A220002-101-xxx_NA_728678,88_PRED_MDN35_FAME_Spermidine (4TMS)
Synon: MST N: Spermidine (4TMS)
Synon: RI: 728678,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A220002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A220002-101-xxx_
Synon: MST SEL MASS: 174|200|418|257|160
Synon: METB: M000106_no_preferred
Synon: METB N: 1,5,10-triazadecane
Synon: METB N: 1,8-Diamino-4-azaoctane
Synon: METB N: 4-azaoctamethylenediamine
Synon: METB N: 4-azaoctane-1,8-diamine
Synon: METB N: Butane-1,4-diamine, N-(3-aminopropyl)-
Synon: METB N: N-(3-Aminopropyl)-1,4-butane-diamine
Synon: METB N: N-(3-Aminopropyl)-1,4-diaminobutane
Synon: METB N: N-(3-aminopropyl)butane-1,4-diamine
Synon: METB N: Spermidin
Synon: METB N: spermidine
Synon: METB N: Spermidine
Synon: METB CAS: 124-20-9
Synon: METB KEGG: C00315
Synon: METB MAPMAN: spermidine
Synon: METB InChI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
Synon: METB InChIKey: ATHGHQPFGPMSJY-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Poly)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/91b710f2-5869-4818-a56c-aa4f85f06ac3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H51N3Si4
MW: 433,971
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1897
Num Peaks: 108
 70 221; 71 36; 72 305; 76 7; 77 11; 
 79 15; 80 8; 81 8; 82 239; 83 53; 
 84 552; 85 77; 86 896; 87 99; 88 95; 
 89 12; 90 4; 94 7; 96 266; 97 26; 
 98 121; 99 59; 100 528; 101 79; 102 142; 
 103 19; 104 8; 108 5; 110 77; 111 81; 
 112 104; 113 38; 114 101; 115 49; 116 284; 
 117 83; 118 23; 119 6; 124 6; 126 36; 
 127 12; 128 137; 129 54; 130 244; 131 83; 
 132 92; 133 17; 134 6; 140 20; 141 12; 
 142 226; 143 39; 144 48; 145 13; 146 339; 
 154 6; 155 12; 156 43; 157 16; 158 34; 
 159 8; 160 223; 161 56; 162 49; 163 8; 
 164 4; 170 19; 171 15; 172 448; 173 97; 
 174 1000; 175 179; 176 76; 177 10; 183 10; 
 184 8; 185 9; 186 116; 187 43; 188 51; 
 189 12; 190 5; 198 5; 199 9; 200 655; 
 201 578; 202 154; 203 50; 204 8; 212 5; 
 213 4; 214 11; 215 16; 216 16; 217 5; 
 229 39; 230 9; 231 6; 243 4; 257 57; 
 258 13; 259 7; 271 4; 272 16; 273 4; 
 418 31; 419 16; 420 8; 

Name: M000000_A220003-101-xxx_NA_767710,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 767710,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A220003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A220003-101-xxx_
Synon: MST SEL MASS: 299|357|283|522|211
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ba17de35-0327-47c0-9951-7c42c3ae29c0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1898
Num Peaks: 115
 72 137; 76 35; 77 119; 87 31; 88 13; 
 89 44; 90 13; 91 31; 101 150; 102 22; 
 103 75; 104 18; 105 44; 106 18; 107 35; 
 109 18; 115 97; 116 35; 119 53; 121 53; 
 123 26; 128 31; 129 194; 130 40; 131 101; 
 132 13; 133 489; 134 75; 135 216; 136 26; 
 137 106; 145 13; 150 13; 151 70; 153 22; 
 163 22; 165 31; 167 26; 177 18; 179 31; 
 181 128; 189 18; 191 75; 192 18; 193 128; 
 194 26; 195 150; 207 181; 208 40; 209 53; 
 210 35; 211 767; 212 123; 213 75; 225 238; 
 226 53; 227 150; 228 22; 229 13; 241 62; 
 242 13; 253 35; 255 22; 256 13; 257 13; 
 267 13; 269 40; 270 26; 271 18; 281 40; 
 282 35; 283 524; 284 119; 285 132; 286 26; 
 287 13; 297 31; 298 119; 299 1000; 300 260; 
 301 137; 302 22; 313 35; 314 66; 315 198; 
 316 62; 317 26; 327 13; 328 93; 329 26; 
 330 13; 341 53; 342 48; 343 22; 352 13; 
 355 62; 356 88; 357 454; 358 137; 359 70; 
 360 18; 370 53; 371 97; 372 35; 373 26; 
 386 18; 387 84; 388 31; 389 18; 450 18; 
 451 35; 452 13; 521 13; 522 31; 523 13; 

Name: M001056_A220006-101-xxx_NA_748130,81_TRUE_MDN35_FAME_Hexadecanoic acid, 3-hydroxy- (2TMS)
Synon: MST N: Hexadecanoic acid, 3-hydroxy- (2TMS)
Synon: RI: 748130,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A220006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A220006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001056_DL-_correct
Synon: METB N: 3-hydroxyhexadecanoic acid
Synon: METB N: 3-Hydroxyhexadecanoic acid
Synon: METB N: 3-hydroxypalmitic acid
Synon: METB N: beta-hydroxyhexadecanoic acid
Synon: METB N: beta-hydroxypalmitic acid
Synon: METB N: DL-beta-Hydroxypalmitic acid
Synon: METB N: Hexadecanoic acid, 3-hydroxy-
Synon: METB CAS: 928-17-6
Synon: METB InChI: InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)
Synon: METB InChIKey: CBWALJHXHCJYTE-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7e18ef7e-8ef0-40a6-839b-736a6301a2f9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H48O3Si2
MW: 416,786
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1899
Num Peaks: 287
 70 56; 71 157; 72 141; 76 74; 77 68; 
 78 6; 79 47; 80 12; 81 218; 82 48; 
 83 419; 84 45; 85 100; 86 11; 88 9; 
 89 25; 90 3; 91 85; 92 9; 93 36; 
 94 14; 95 170; 96 50; 97 367; 98 41; 
 99 68; 100 10; 101 389; 102 45; 103 278; 
 104 28; 105 31; 106 3; 107 28; 108 7; 
 109 76; 110 18; 111 169; 112 18; 113 34; 
 114 13; 115 82; 116 67; 117 411; 118 44; 
 119 55; 120 6; 121 46; 122 6; 123 32; 
 124 8; 125 52; 126 6; 127 19; 128 6; 
 129 227; 130 254; 131 159; 132 48; 133 371; 
 134 54; 135 59; 136 7; 137 16; 138 5; 
 139 14; 140 2; 141 8; 142 7; 143 187; 
 144 29; 145 35; 146 11; 150 51; 151 29; 
 152 10; 153 6; 154 1; 155 19; 156 5; 
 157 33; 158 8; 159 15; 160 3; 161 16; 
 162 6; 163 18; 164 4; 165 7; 166 3; 
 167 2; 168 1; 169 7; 170 2; 171 20; 
 172 8; 173 8; 174 2; 175 30; 176 5; 
 177 57; 178 10; 179 6; 180 1; 181 1; 
 182 1; 183 4; 184 1; 185 20; 186 9; 
 187 4; 188 2; 189 359; 190 73; 191 197; 
 192 36; 193 17; 194 8; 195 2; 196 1; 
 197 3; 198 1; 199 22; 200 5; 201 3; 
 202 1; 203 27; 204 126; 205 27; 206 12; 
 207 4; 208 3; 209 2; 210 1; 211 3; 
 212 1; 213 9; 214 3; 215 7; 216 3; 
 217 238; 218 47; 219 29; 220 6; 221 2; 
 222 1; 223 1; 224 0; 225 1; 226 0; 
 227 3; 228 1; 229 10; 230 3; 231 10; 
 232 4; 233 1000; 234 204; 235 94; 236 17; 
 237 9; 238 2; 239 1; 240 0; 241 3; 
 242 2; 243 3; 244 1; 245 2; 246 1; 
 247 3; 248 1; 249 1; 250 0; 251 1; 
 252 0; 253 1; 254 0; 255 5; 256 2; 
 257 1; 258 1; 259 2; 260 1; 261 0; 
 262 0; 263 0; 264 0; 265 0; 266 0; 
 267 1; 268 1; 269 2; 270 1; 271 1; 
 272 0; 273 2; 274 1; 275 0; 277 0; 
 278 0; 279 0; 280 0; 281 0; 282 1; 
 283 3; 284 2; 285 161; 286 42; 287 13; 
 288 2; 289 1; 290 0; 291 0; 292 0; 
 293 0; 294 0; 295 0; 296 0; 297 1; 
 298 18; 299 5; 300 1; 301 1; 302 0; 
 303 0; 304 0; 306 0; 308 0; 309 0; 
 310 1; 311 30; 312 8; 313 2; 314 0; 
 315 1; 316 0; 317 0; 325 1; 326 7; 
 327 2; 328 1; 329 1; 330 0; 343 0; 
 344 0; 358 1; 359 52; 360 27; 361 12; 
 362 3; 363 1; 364 0; 365 0; 366 0; 
 377 0; 378 0; 379 0; 380 0; 381 0; 
 382 0; 383 0; 384 2; 385 30; 386 21; 
 387 7; 388 2; 389 0; 390 0; 391 0; 
 392 0; 393 0; 394 0; 395 0; 396 0; 
 397 0; 398 0; 399 0; 400 3; 401 90; 
 402 40; 403 14; 404 4; 405 1; 415 0; 
 416 0; 417 0; 

Name: M001173_A220007-101-xxx_NA_743352,81_TRUE_MDN35_FAME_Cystineamine (4TMS)
Synon: MST N: Cystineamine (4TMS)
Synon: RI: 743352,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A220007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A220007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001173_NA_correct
Synon: METB N: 2-(2-(2-aminoethyl)disulfanyl)ethanamine
Synon: METB N: 2-(2-Amino-ethyldisulfanyl)-ethylamine
Synon: METB N: Cystineamine
Synon: METB InChI: InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2
Synon: METB InChIKey: APQPRKLAWCIJEK-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/98ca50a7-cb6f-45c2-868a-db32a8dae27c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H44N2S2Si4
MW: 441,008
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1900
Num Peaks: 128
 70 7; 71 3; 72 16; 76 3; 77 4; 
 83 0; 84 1; 85 4; 86 374; 87 38; 
 88 16; 89 5; 90 2; 91 14; 92 2; 
 93 1; 96 0; 98 4; 99 4; 100 347; 
 101 46; 102 23; 103 5; 104 3; 105 21; 
 106 2; 107 2; 110 0; 111 0; 112 1; 
 113 9; 114 27; 115 11; 116 54; 117 20; 
 118 16; 119 4; 120 1; 121 0; 122 1; 
 123 0; 124 0; 128 2; 129 4; 130 102; 
 131 29; 132 51; 133 10; 134 4; 135 1; 
 136 1; 137 1; 138 0; 140 0; 142 1; 
 143 1; 144 5; 145 1; 146 20; 150 2; 
 151 1; 152 0; 153 0; 155 0; 156 0; 
 157 0; 158 5; 159 1; 160 1; 161 0; 
 162 0; 163 1; 164 0; 173 3; 174 1000; 
 175 213; 176 103; 177 13; 178 3; 179 1; 
 180 0; 181 0; 182 0; 186 0; 187 0; 
 188 78; 189 16; 190 47; 191 10; 192 8; 
 193 1; 194 1; 198 0; 201 0; 202 0; 
 203 0; 204 2; 206 2; 207 0; 213 0; 
 216 0; 218 1; 219 1; 220 151; 221 32; 
 222 20; 223 3; 224 1; 225 0; 226 0; 
 227 0; 240 0; 241 0; 253 0; 254 0; 
 265 0; 276 0; 294 0; 322 0; 325 0; 
 432 0; 480 0; 494 0; 504 0; 511 0; 
 571 0; 578 0; 584 0; 

Name: M000000_A220009-101-xxx_NA_772160,5_PRED_MDN35_FAME_Unknown#sst-cgl-102
Synon: MST N: Unknown#sst-cgl-102
Synon: RI: 772160,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A220009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A220009-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/36d9e5bf-6ea3-4723-8b05-ab4fb876da83.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1901
Num Peaks: 17
 143 54; 175 34; 191 101; 202 1000; 203 220; 
 204 52; 217 277; 218 209; 222 104; 252 22; 
 291 75; 293 27; 294 50; 295 89; 296 28; 
 358 24; 486 17; 

Name: M000022_A221001-101-xxx_NA_754589,12_TRUE_MDN35_FAME_Cystathionine (4TMS)
Synon: MST N: Cystathionine (4TMS)
Synon: RI: 754589,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A221001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A221001-101-xxx_
Synon: MST SEL MASS: 128|218|278|292|245
Synon: METB: M000022_L-_preferred
Synon: METB N: (2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid
Synon: METB N: (R)-S-(2-Amino-2-carboxyethyl)-L-homocysteine
Synon: METB N: [R]- S- [- Amino- 2- carboxyethyl]- L- Homocysteine
Synon: METB N: 2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid
Synon: METB N: cystathionine
Synon: METB N: Cystathionine
Synon: METB N: Cystathionine, a mixture of 4 stereoisomers; L-, D-, L-allo- and D-allo-cystathionine
Synon: METB N: DL,DL-allo-Cystathionine
Synon: METB N: DL-Allocystathionine
Synon: METB N: DL-Cystathionine
Synon: METB N: L(+)-Cystathionine
Synon: METB N: L-(+)-Cystathionine
Synon: METB N: L-cystathionine
Synon: METB N: L-Cystathionine
Synon: METB N: S-(2-amino-2-carboxyethyl)homocysteine
Synon: METB N: S-(beta-amino-beta-carboxyethyl)homocysteine
Synon: METB CAS: 56-88-2
Synon: METB KEGG: C00542
Synon: METB MAPMAN: Cystathionine
Synon: METB InChI: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
Synon: METB InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000022_DL-_correct
Synon: METB N: (2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid
Synon: METB N: (R)-S-(2-Amino-2-carboxyethyl)-L-homocysteine
Synon: METB N: [R]- S- [- Amino- 2- carboxyethyl]- L- Homocysteine
Synon: METB N: 2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid
Synon: METB N: cystathionine
Synon: METB N: Cystathionine
Synon: METB N: Cystathionine, a mixture of 4 stereoisomers; L-, D-, L-allo- and D-allo-cystathionine
Synon: METB N: DL,DL-allo-Cystathionine
Synon: METB N: DL-Allocystathionine
Synon: METB N: DL-Cystathionine
Synon: METB N: L(+)-Cystathionine
Synon: METB N: L-(+)-Cystathionine
Synon: METB N: L-cystathionine
Synon: METB N: L-Cystathionine
Synon: METB N: S-(2-amino-2-carboxyethyl)homocysteine
Synon: METB N: S-(beta-amino-beta-carboxyethyl)homocysteine
Synon: METB CAS: 535-34-2
Synon: METB KEGG: C00542
Synon: METB MAPMAN: Cystathionine
Synon: METB InChI: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
Synon: METB InChIKey: ILRYLPWNYFXEMH-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/42635de4-a62c-47d5-99a0-c7e9fe190bf9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H46N2O4SSi4
MW: 510,988
CAS#: NA
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1904
Num Peaks: 134
 70 27; 76 19; 77 27; 83 8; 84 14; 
 85 16; 86 34; 87 22; 88 75; 89 10; 
 90 11; 91 15; 98 18; 99 9; 100 350; 
 101 56; 102 31; 103 41; 104 7; 105 12; 
 112 23; 113 7; 114 78; 115 57; 116 48; 
 117 32; 118 14; 119 11; 120 4; 126 16; 
 127 11; 128 1000; 129 147; 130 81; 131 44; 
 132 61; 133 64; 134 14; 135 7; 138 23; 
 139 4; 142 5; 143 3; 144 13; 145 4; 
 146 17; 150 8; 151 3; 156 13; 157 4; 
 158 8; 159 11; 160 197; 161 37; 162 40; 
 163 18; 164 5; 172 18; 173 6; 174 32; 
 175 7; 176 41; 177 6; 178 3; 186 6; 
 187 2; 188 51; 189 14; 190 18; 191 7; 
 192 3; 200 6; 202 121; 203 43; 204 31; 
 205 15; 206 9; 214 3; 216 57; 217 16; 
 218 886; 219 215; 220 87; 221 17; 222 5; 
 223 3; 228 3; 229 2; 230 36; 231 9; 
 232 37; 233 9; 234 12; 235 3; 236 2; 
 244 8; 245 204; 246 53; 247 18; 248 5; 
 249 8; 250 4; 260 24; 261 12; 262 19; 
 263 5; 264 5; 266 10; 267 2; 274 27; 
 275 8; 276 6; 277 3; 278 238; 279 67; 
 280 34; 281 7; 288 29; 289 10; 290 5; 
 291 86; 292 92; 293 50; 294 21; 295 7; 
 302 10; 303 7; 304 6; 305 3; 393 3; 
 495 3; 510 10; 511 3; 512 2; 

Name: M000000_A221002-101-xxx_NA_773976,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 773976,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A221002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A221002-101-xxx_
Synon: MST SEL MASS: 328|160|262|130|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/107b8b0f-69d8-4cf8-a0bb-28654c73f0db.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1905
Num Peaks: 183
 70 306; 71 1000; 72 66; 82 73; 83 153; 
 84 126; 85 610; 86 64; 87 9; 88 53; 
 89 34; 90 9; 96 40; 97 95; 98 68; 
 99 216; 100 73; 101 77; 102 28; 103 82; 
 104 22; 110 18; 111 57; 112 59; 113 115; 
 114 24; 115 19; 116 63; 117 109; 118 18; 
 124 10; 125 18; 126 49; 127 82; 128 24; 
 130 368; 131 7; 132 12; 133 15; 134 5; 
 138 7; 139 6; 140 33; 141 48; 142 35; 
 144 194; 145 25; 146 72; 152 7; 153 10; 
 154 38; 155 29; 156 7; 158 36; 160 511; 
 161 67; 162 14; 166 6; 167 6; 168 41; 
 169 26; 170 7; 172 19; 173 53; 174 20; 
 175 35; 176 4; 177 6; 180 6; 182 36; 
 183 26; 184 5; 186 6; 194 4; 196 17; 
 197 13; 207 11; 208 7; 209 4; 210 12; 
 211 12; 212 4; 217 5; 218 4; 221 5; 
 224 28; 225 12; 226 6; 228 6; 230 4; 
 233 4; 234 4; 238 11; 239 10; 242 6; 
 244 5; 246 9; 247 5; 248 7; 249 5; 
 250 6; 252 4; 253 9; 256 6; 257 7; 
 261 6; 262 514; 263 121; 264 48; 265 11; 
 266 5; 267 6; 268 5; 270 5; 271 4; 
 280 4; 281 5; 285 6; 289 4; 296 4; 
 300 5; 301 4; 309 4; 310 18; 311 9; 
 312 4; 318 4; 323 4; 325 6; 326 4; 
 327 26; 328 567; 329 217; 330 57; 331 9; 
 340 5; 341 5; 342 6; 347 4; 355 5; 
 357 5; 358 5; 367 4; 369 4; 370 4; 
 374 5; 380 16; 381 9; 402 6; 412 4; 
 416 29; 417 17; 418 10; 419 4; 426 4; 
 427 5; 428 5; 430 7; 431 4; 433 5; 
 434 4; 435 4; 437 6; 443 4; 444 7; 
 460 5; 464 4; 469 5; 476 4; 478 4; 
 479 4; 482 5; 483 5; 484 5; 494 4; 
 495 6; 499 5; 500 4; 508 5; 510 4; 
 516 5; 540 4; 541 5; 

Name: M000488_A221003-101-xxx_NA_775215,19_PRED_MDN35_FAME_Octadecadienoic acid, 9,12-(Z,Z)- (1TMS)
Synon: MST N: Octadecadienoic acid, 9,12-(Z,Z)- (1TMS)
Synon: RI: 775215,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A221003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A221003-101-xxx_
Synon: MST SEL MASS: 337|352|262|129|117
Synon: METB: M000488_n-_preferred
Synon: METB N: (9Z,12Z)-octadeca-9,12-dienoic acid
Synon: METB N: (9Z,12Z)-Octadecadienoic acid
Synon: METB N: (Z,Z)-9,12-octadecadienoic acid
Synon: METB N: 9-cis,12-cis-Octadecadienoic acid
Synon: METB N: 9Z,12Z-octadecadienoic acid
Synon: METB N: acide cis-linoleique
Synon: METB N: acide linoleique
Synon: METB N: acido linoleico
Synon: METB N: all-cis-9,12-octadecadienoic acid
Synon: METB N: C18:2 9c, 12c omega6 todos cis-9,12-octadienoico
Synon: METB N: C18:2, n-6,9 all-cis
Synon: METB N: cis,cis-9,12-octadecadienoic acid
Synon: METB N: cis,cis-linoleic acid
Synon: METB N: cis-9,cis-12-octadecadienoic acid
Synon: METB N: cis-9,cis-12-Octadecadienoic acid
Synon: METB N: cis-Delta(9,12)-octadecadienoic acid
Synon: METB N: LA
Synon: METB N: linoleic acid
Synon: METB N: Linoleic acid
Synon: METB N: linolic acid
Synon: METB N: Octadecadienoic acid, 9,12-(Z,Z)-
Synon: METB N: Octadecadienoic acid, 9,12-(Z,Z)-, n-
Synon: METB CAS: 60-33-3
Synon: METB KEGG: C01595
Synon: METB MAPMAN: Linoleate
Synon: METB InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
Synon: METB InChIKey: OYHQOLUKZRVURQ-HZJYTTRNSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/252430cd-3eb1-4f64-a7c2-16c1f52b24c3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H40O2Si
MW: 352,627
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1906
Num Peaks: 115
 70 71; 71 212; 76 141; 77 312; 78 99; 
 79 725; 80 393; 81 1000; 82 425; 83 233; 
 84 71; 85 155; 86 28; 87 17; 88 13; 
 89 54; 90 7; 91 225; 92 55; 93 331; 
 94 280; 95 613; 96 359; 97 190; 98 53; 
 99 68; 100 15; 101 22; 103 18; 104 19; 
 105 106; 106 48; 107 195; 108 172; 109 275; 
 110 185; 111 80; 112 19; 113 31; 114 5; 
 116 139; 117 465; 118 51; 119 75; 120 38; 
 121 237; 122 107; 123 125; 124 90; 125 39; 
 126 11; 127 25; 129 527; 130 61; 131 168; 
 132 59; 133 51; 134 21; 135 222; 136 148; 
 137 69; 138 48; 139 23; 140 10; 141 21; 
 143 51; 145 119; 146 23; 150 205; 151 52; 
 152 30; 153 16; 154 8; 155 37; 156 14; 
 157 27; 158 9; 159 42; 160 8; 161 13; 
 163 73; 164 95; 165 28; 166 20; 167 16; 
 168 7; 169 22; 171 26; 172 10; 173 51; 
 174 14; 175 10; 177 31; 178 131; 179 27; 
 183 25; 185 25; 187 36; 191 19; 197 9; 
 199 26; 201 26; 215 17; 218 10; 220 75; 
 221 13; 225 7; 229 12; 234 22; 239 8; 
 262 178; 263 33; 337 313; 338 83; 352 17; 

Name: M000000_A221004-101-xxx_NA_770816,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 770816,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A221004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A221004-101-xxx_
Synon: MST SEL MASS: 211|227|299|342|422
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/059740af-f327-47fe-8fd3-89f91529983b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1907
Num Peaks: 54
 102 41; 133 695; 135 123; 156 109; 181 204; 
 189 81; 190 63; 191 408; 192 59; 193 109; 
 195 68; 204 140; 205 77; 207 154; 211 1000; 
 212 137; 213 105; 217 222; 218 251; 227 956; 
 228 154; 229 95; 230 77; 242 132; 243 390; 
 244 82; 245 68; 255 199; 256 50; 257 50; 
 270 109; 271 109; 285 104; 298 59; 299 752; 
 300 191; 301 109; 305 90; 308 54; 315 362; 
 316 95; 317 100; 318 86; 342 458; 343 222; 
 344 118; 345 63; 369 59; 373 54; 387 32; 
 398 86; 407 50; 422 118; 423 54; 

Name: M000000_A221010-101-xxx_NA_772262,75_PRED_MDN35_FAME_Octadecanoic acid methyl ester, 9,10-(Z)-methylene-
Synon: MST N: Octadecanoic acid methyl ester, 9,10-(Z)-methylene-
Synon: RI: 772262,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A221010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A221010-101-xxx_
Synon: MST SEL MASS: 278|236|69|74|87
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f30ced62-aba7-4663-8a76-1eed5909fdb4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H38O2
MW: 310,515
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1908
Num Peaks: 105
 70 433; 71 237; 77 28; 78 10; 79 149; 
 80 84; 81 549; 82 391; 83 969; 84 741; 
 85 189; 87 698; 88 66; 91 45; 93 108; 
 94 117; 95 471; 96 857; 97 1000; 98 597; 
 99 100; 100 19; 101 135; 105 30; 106 13; 
 107 86; 108 75; 109 294; 110 473; 111 517; 
 112 159; 113 72; 114 81; 115 130; 116 23; 
 119 75; 120 27; 121 152; 122 51; 123 348; 
 124 240; 125 282; 126 62; 127 74; 128 107; 
 129 105; 130 30; 133 75; 134 76; 135 223; 
 136 49; 137 219; 138 280; 139 359; 140 52; 
 141 142; 142 29; 143 124; 144 13; 150 20; 
 151 134; 152 193; 153 195; 154 30; 155 31; 
 157 38; 161 46; 162 19; 163 39; 165 96; 
 166 89; 167 46; 168 18; 171 39; 175 29; 
 177 20; 178 22; 179 57; 180 95; 181 35; 
 183 39; 185 37; 189 19; 193 42; 194 192; 
 195 39; 197 26; 205 10; 207 41; 208 39; 
 214 9; 221 41; 222 30; 227 20; 234 65; 
 235 74; 236 193; 237 38; 249 48; 260 30; 
 261 26; 278 326; 279 158; 280 28; 310 10; 

Name: M001057_A221011-101-xxx_NA_767018,56_TRUE_MDN35_FAME_Shikimic acid-3-phosphate (5TMS)
Synon: MST N: Shikimic acid-3-phosphate (5TMS)
Synon: RI: 767018,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A221011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A221011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001057_NA_correct
Synon: METB N: Shikimic acid-3-phosphate
Synon: METB KEGG: C03175
Synon: METB InChI: InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)
Synon: METB InChIKey: QYOJSKGCWNAKGW-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f97c6ac2-5509-4e52-878a-44b1c084e5d7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H51O8PSi5
MW: 615,037
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1909
Num Peaks: 332
 70 32; 71 49; 72 133; 76 84; 77 197; 
 78 40; 79 71; 80 13; 81 52; 82 13; 
 83 64; 84 23; 85 44; 86 9; 87 45; 
 88 13; 89 46; 90 15; 91 123; 92 57; 
 93 222; 94 44; 95 68; 96 26; 97 41; 
 98 29; 99 32; 100 6; 101 94; 102 18; 
 103 161; 104 29; 105 161; 106 29; 107 40; 
 108 14; 109 69; 110 12; 111 70; 112 12; 
 113 19; 114 4; 115 86; 116 89; 117 75; 
 118 24; 119 84; 120 34; 121 139; 122 28; 
 123 77; 124 18; 125 41; 126 23; 127 17; 
 128 3; 129 68; 130 11; 131 128; 132 23; 
 133 574; 134 86; 135 188; 136 29; 137 82; 
 138 18; 139 55; 140 13; 141 92; 142 20; 
 143 25; 144 4; 145 11; 146 3; 150 25; 
 151 202; 152 32; 153 52; 154 25; 155 26; 
 156 9; 157 17; 158 3; 159 7; 160 2; 
 161 8; 162 3; 163 24; 164 28; 165 73; 
 166 59; 167 234; 168 53; 169 243; 170 35; 
 171 21; 172 4; 173 4; 174 1; 175 8; 
 176 3; 177 22; 178 8; 179 57; 180 22; 
 181 172; 182 68; 183 55; 184 17; 185 15; 
 186 3; 187 2; 189 93; 190 30; 191 295; 
 192 83; 193 393; 194 86; 195 199; 196 36; 
 197 36; 198 8; 199 9; 200 4; 201 4; 
 202 3; 203 4; 204 1000; 205 206; 206 91; 
 207 173; 208 41; 209 59; 210 54; 211 645; 
 212 122; 213 71; 214 11; 215 9; 216 2; 
 217 13; 218 4; 219 4; 220 2; 221 19; 
 222 7; 223 70; 224 20; 225 134; 226 28; 
 227 242; 228 49; 229 24; 230 7; 232 1; 
 233 2; 234 11; 235 5; 236 2; 237 6; 
 238 3; 239 33; 240 11; 241 20; 242 21; 
 243 209; 244 39; 245 19; 246 3; 247 8; 
 248 3; 249 3; 251 8; 252 3; 253 12; 
 255 59; 256 25; 257 29; 258 29; 259 6; 
 260 2; 261 2; 263 1; 265 4; 266 8; 
 267 289; 268 86; 269 66; 270 18; 271 14; 
 272 7; 273 5; 274 2; 275 2; 276 2; 
 278 1; 281 19; 282 175; 283 200; 284 71; 
 285 107; 286 28; 287 18; 288 4; 289 2; 
 293 2; 297 3; 298 25; 299 960; 300 255; 
 301 147; 302 30; 303 12; 304 3; 305 3; 
 306 2; 308 2; 311 3; 313 26; 314 31; 
 315 233; 316 64; 317 56; 318 15; 319 7; 
 321 2; 322 1; 331 3; 332 1; 333 1; 
 334 2; 335 1; 343 8; 344 5; 345 19; 
 346 5; 347 3; 348 1; 350 1; 351 1; 
 353 1; 354 3; 357 6; 359 5; 360 2; 
 361 4; 362 1; 363 1; 368 1; 369 3; 
 371 3; 372 12; 373 60; 374 24; 375 16; 
 376 10; 377 5; 378 2; 379 1; 386 6; 
 387 66; 388 27; 389 28; 390 10; 391 11; 
 392 8; 393 4; 394 3; 395 21; 396 7; 
 397 3; 398 1; 403 2; 405 6; 406 49; 
 407 40; 408 18; 409 7; 410 2; 417 1; 
 418 1; 419 11; 420 4; 421 5; 422 2; 
 423 1; 424 1; 432 2; 433 21; 434 70; 
 435 35; 436 15; 437 6; 438 2; 439 1; 
 444 5; 445 3; 446 1; 450 1; 451 1; 
 453 0; 465 2; 467 1; 480 1; 481 5; 
 482 54; 483 359; 484 178; 485 93; 486 30; 
 487 9; 488 1; 489 1; 491 1; 493 4; 
 494 2; 495 2; 508 3; 509 23; 510 13; 
 511 7; 512 3; 523 7; 524 28; 525 15; 
 526 8; 527 3; 528 1; 559 0; 598 1; 
 599 5; 600 4; 

Name: M001058_A221012-101-xxx_NA_767540,5_TRUE_MDN35_FAME_Octadecenoic acid, 6-(Z)- (1TMS)
Synon: MST N: Octadecenoic acid, 6-(Z)- (1TMS)
Synon: RI: 767540,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A221012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A221012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001058_NA_correct
Synon: METB N: (6Z)-octadec-6-enoic acid
Synon: METB N: (6Z)-Octadecenoic acid
Synon: METB N: (6Z)-petroselinic acid
Synon: METB N: (Z)-6-octadecenoic acid
Synon: METB N: cis-6-octadecenoic acid
Synon: METB N: cis-6-Octadecenoic acid
Synon: METB N: cis-Delta(6)-octadecenoic acid
Synon: METB N: cis-octadec-6-enoic acid
Synon: METB N: cis-omega-12-octadecenoic acid
Synon: METB N: cis-petroselinic acid
Synon: METB N: Octadec-6c-ensaere
Synon: METB N: Octadecenoic acid, 6-(Z)-
Synon: METB N: Petroseleninsaeure
Synon: METB N: petroselinic acid
Synon: METB N: Petroselinic acid
Synon: METB N: Petroselinsaeure
Synon: METB CAS: 593-39-5
Synon: METB KEGG: C08363
Synon: METB InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-
Synon: METB InChIKey: CNVZJPUDSLNTQU-SEYXRHQNSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/eacd42f4-3b7c-446b-a057-fe6eb975279a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H42O2Si
MW: 354,643
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1910
Num Peaks: 271
 70 32; 71 37; 72 54; 76 66; 77 78; 
 78 16; 79 122; 80 61; 81 202; 82 99; 
 83 134; 84 279; 85 57; 86 17; 87 11; 
 88 10; 89 27; 90 5; 91 48; 92 15; 
 93 61; 94 38; 95 167; 96 256; 97 149; 
 98 125; 99 34; 100 4; 101 19; 102 5; 
 103 10; 104 2; 105 25; 106 8; 107 25; 
 108 16; 109 63; 110 79; 111 46; 112 18; 
 113 6; 114 2; 115 12; 116 87; 117 1000; 
 118 101; 119 62; 120 9; 121 34; 122 10; 
 123 65; 124 33; 125 19; 126 6; 127 5; 
 128 6; 129 449; 130 64; 131 56; 132 110; 
 133 45; 134 23; 135 21; 136 6; 137 34; 
 138 26; 139 10; 140 4; 141 7; 142 12; 
 143 26; 144 5; 145 173; 146 24; 150 4; 
 151 21; 152 30; 153 8; 154 2; 155 58; 
 156 13; 157 20; 158 6; 159 22; 160 4; 
 161 5; 162 2; 163 3; 164 3; 165 10; 
 166 17; 167 9; 168 4; 169 27; 170 10; 
 171 40; 172 11; 173 13; 174 3; 175 3; 
 176 1; 177 1; 178 1; 179 5; 180 29; 
 181 8; 182 2; 183 24; 184 6; 185 81; 
 186 18; 187 10; 188 4; 189 2; 190 1; 
 191 1; 192 1; 193 4; 194 4; 195 2; 
 196 1; 197 6; 198 2; 199 57; 200 11; 
 201 10; 202 2; 203 1; 204 1; 205 1; 
 206 1; 207 3; 208 3; 209 2; 210 1; 
 211 4; 212 1; 213 9; 214 2; 215 2; 
 216 1; 217 1; 218 0; 219 0; 220 5; 
 221 7; 222 30; 223 7; 224 1; 225 2; 
 226 1; 227 6; 228 2; 229 2; 230 1; 
 231 0; 232 0; 233 0; 234 0; 235 4; 
 236 5; 237 1; 238 0; 239 2; 240 1; 
 241 5; 242 2; 243 2; 244 1; 245 1; 
 246 3; 247 3; 248 1; 249 1; 250 0; 
 251 0; 252 0; 253 1; 254 0; 255 4; 
 256 2; 257 7; 258 2; 259 1; 260 0; 
 261 0; 262 0; 263 1; 264 22; 265 5; 
 266 1; 267 1; 268 0; 269 1; 270 0; 
 271 3; 272 3; 273 1; 274 0; 275 0; 
 276 0; 277 0; 278 0; 279 0; 280 0; 
 281 1; 282 0; 283 1; 284 0; 285 1; 
 286 2; 287 0; 288 0; 289 0; 290 0; 
 291 0; 292 0; 293 0; 294 0; 295 2; 
 296 1; 297 1; 298 0; 299 1; 300 0; 
 301 0; 302 0; 303 0; 304 0; 305 0; 
 306 0; 307 0; 308 0; 309 0; 310 0; 
 311 2; 312 1; 313 1; 314 0; 315 0; 
 316 0; 317 0; 318 0; 319 0; 320 0; 
 321 1; 322 1; 323 0; 324 0; 325 0; 
 326 0; 327 0; 328 0; 334 0; 335 0; 
 336 0; 337 0; 338 1; 339 50; 340 16; 
 341 4; 342 1; 343 0; 344 0; 353 0; 
 354 6; 355 2; 356 1; 357 0; 363 0; 
 427 0; 

Name: M000000_A221013-101-xxx_NA_775424,44_PRED_MDN35_FAME_Unknown#sst-cgl-103
Synon: MST N: Unknown#sst-cgl-103
Synon: RI: 775424,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A221013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A221013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8fd47f29-6761-4942-a64c-224313efce9f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1911
Num Peaks: 17
 81 65; 96 65; 103 137; 117 228; 119 37; 
 129 273; 132 44; 143 48; 145 64; 217 1000; 
 218 164; 225 50; 271 99; 328 82; 445 318; 
 446 98; 447 56; 

Name: M001228_A221017-101-xxx_NA_775437,56_PRED_MDN35_FAME_Pseudoephedrine glycinamide (3TMS)
Synon: MST N: Pseudoephedrine glycinamide (3TMS)
Synon: RI: 775437,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A221017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A221017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001228_(+)-_preferred
Synon: METB N: (1S,2S)-(+)-Pseudoephedrine glycinamide
Synon: METB N: 2-Amino-N-((1S,2S)-(2-hydroxy-1-methyl-2-phenyl) ethyl)-N-methylacetamide
Synon: METB N: 2-Amino-N-((2-hydroxy-1-methyl-2-phenyl)ethyl)-N-methylacetamide
Synon: METB InChI: InChI=1S/C12H18N2O2/c1-9(14(2)11(15)8-13)12(16)10-6-4-3-5-7-10/h3-7,9,12,16H,8,13H2,1-2H3/t9-,12+/m0/s1
Synon: METB InChIKey: RASDPMXCBLHKCI-JOYOIKCWSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/01c4e9eb-0de8-4564-803b-1f71582ddd49.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1915
Num Peaks: 331
 70 13; 71 9; 72 26; 76 11; 77 26; 
 78 8; 79 6; 80 1; 81 1; 82 3; 
 83 2; 84 9; 85 9; 86 381; 87 37; 
 88 21; 89 11; 90 4; 91 39; 92 3; 
 93 1; 94 0; 95 1; 96 1; 97 10; 
 98 4; 99 6; 100 180; 101 27; 102 36; 
 103 18; 104 10; 105 24; 106 5; 107 3; 
 108 1; 109 1; 110 0; 111 1; 112 4; 
 113 7; 114 21; 115 38; 116 30; 117 69; 
 118 21; 119 11; 120 2; 121 4; 122 1; 
 123 1; 124 0; 125 0; 126 3; 127 3; 
 128 6; 129 6; 130 75; 131 31; 132 14; 
 133 25; 134 5; 135 10; 136 2; 137 2; 
 138 1; 139 1; 140 1; 141 2; 142 4; 
 143 6; 144 17; 145 8; 146 18; 150 3; 
 151 1; 152 0; 153 1; 154 1; 155 1; 
 156 2; 157 2; 158 13; 159 5; 160 7; 
 161 3; 162 1; 163 12; 164 3; 165 2; 
 166 0; 168 0; 169 2; 170 1; 171 2; 
 172 27; 173 8; 174 1000; 175 198; 176 93; 
 177 16; 178 3; 179 87; 180 14; 181 4; 
 182 1; 183 0; 184 0; 185 1; 186 4; 
 187 13; 188 8; 189 3; 190 2; 191 3; 
 192 2; 193 1; 194 0; 195 0; 196 0; 
 197 0; 198 0; 199 1; 200 1; 201 3; 
 202 3; 203 1; 204 1; 205 4; 206 6; 
 207 26; 208 10; 209 2; 210 1; 211 0; 
 212 0; 213 1; 214 1; 215 18; 216 10; 
 217 29; 218 7; 219 3; 220 2; 221 1; 
 222 0; 223 0; 224 0; 225 0; 226 0; 
 227 0; 228 1; 229 4; 230 2; 231 1; 
 232 1; 233 1; 234 3; 235 1; 236 0; 
 237 0; 241 1; 242 0; 243 4; 244 8; 
 245 2; 246 1; 247 0; 248 6; 249 2; 
 250 1; 251 0; 252 0; 253 0; 256 0; 
 257 0; 258 0; 259 50; 260 12; 261 5; 
 262 1; 263 0; 264 0; 265 0; 266 0; 
 272 0; 273 0; 274 0; 275 0; 276 1; 
 277 0; 278 0; 279 0; 280 0; 281 0; 
 282 0; 283 0; 284 0; 285 0; 286 0; 
 287 0; 288 0; 289 1; 290 0; 291 0; 
 292 0; 293 0; 294 0; 295 0; 296 0; 
 297 0; 298 0; 299 0; 300 0; 301 0; 
 302 0; 303 0; 304 0; 305 0; 306 0; 
 307 0; 308 0; 309 0; 310 0; 311 0; 
 312 0; 313 0; 314 0; 315 0; 316 0; 
 317 0; 318 0; 319 0; 320 0; 321 0; 
 322 0; 323 0; 324 0; 325 0; 326 0; 
 327 0; 328 0; 329 0; 330 0; 331 0; 
 332 0; 333 2; 334 1; 335 0; 336 0; 
 337 1; 338 0; 339 0; 340 0; 341 0; 
 342 0; 343 0; 344 0; 345 0; 346 0; 
 347 0; 348 0; 349 0; 350 0; 351 0; 
 352 0; 353 0; 354 0; 355 0; 356 0; 
 357 0; 358 0; 359 0; 360 0; 361 0; 
 362 0; 363 0; 364 0; 365 0; 366 0; 
 367 0; 368 0; 369 0; 370 0; 372 0; 
 393 0; 394 0; 397 0; 406 0; 410 0; 
 419 0; 420 0; 421 0; 422 6; 423 94; 
 424 42; 425 19; 426 5; 427 1; 428 0; 
 429 0; 430 0; 431 0; 432 0; 437 0; 
 438 1; 439 0; 440 0; 443 0; 444 0; 
 445 0; 446 0; 447 0; 449 0; 461 0; 
 462 0; 463 0; 465 0; 477 0; 479 0; 
 480 0; 481 0; 482 0; 496 0; 499 0; 
 500 0; 511 0; 512 0; 571 0; 588 0; 
 590 0; 

Name: M000486_A222001-101-xxx_NA_769944,38_TRUE_MDN35_FAME_Octadecenoic acid, 9-(Z)- (1TMS)
Synon: MST N: Octadecenoic acid, 9-(Z)- (1TMS)
Synon: RI: 769944,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A222001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A222001-101-xxx_
Synon: MST SEL MASS: 339|354|117|129|145
Synon: METB: M000486_n-_preferred
Synon: METB N: (9Z)-octadec-9-enoic acid
Synon: METB N: (9Z)-Octadecenoic acid
Synon: METB N: (Z)-Octadec-9-enoic acid
Synon: METB N: 18:1 n-9
Synon: METB N: 18:1Delta9cis
Synon: METB N: C18:1 n-9
Synon: METB N: cis-9-octadecenoic acid
Synon: METB N: cis-Delta(9)-octadecenoic acid
Synon: METB N: cis-oleic acid
Synon: METB N: Elainic acid
Synon: METB N: Octadec-9-enoic acid
Synon: METB N: Octadecenoic acid, 9-(Z)-
Synon: METB N: Octadecenoic acid, 9-(Z)-, n-
Synon: METB N: Oelsaeure
Synon: METB N: oleic acid
Synon: METB N: Oleic acid
Synon: METB CAS: 112-80-1
Synon: METB KEGG: C00712
Synon: METB MAPMAN: Oleate
Synon: METB InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
Synon: METB InChIKey: ZQPPMHVWECSIRJ-KTKRTIGZSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/361310d8-2636-47e8-b915-5ca44dc46c54.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H42O2Si
MW: 354,643
CAS#: NA
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1916
Num Peaks: 156
 70 82; 71 64; 72 70; 76 118; 77 128; 
 78 33; 79 268; 80 105; 81 339; 82 165; 
 83 241; 84 287; 85 68; 86 18; 87 14; 
 88 10; 89 48; 90 7; 91 98; 92 24; 
 93 127; 94 79; 95 280; 96 342; 97 218; 
 98 243; 99 55; 100 9; 101 19; 102 6; 
 103 11; 105 61; 106 16; 107 70; 108 65; 
 109 124; 110 120; 111 82; 112 44; 113 13; 
 115 15; 116 98; 117 1000; 118 108; 119 85; 
 120 20; 121 66; 122 29; 123 88; 124 55; 
 125 32; 126 12; 127 9; 128 12; 129 793; 
 130 107; 131 172; 132 180; 133 85; 134 41; 
 135 48; 136 22; 137 63; 138 43; 139 16; 
 140 7; 141 10; 142 12; 143 57; 144 14; 
 145 350; 146 43; 150 14; 151 39; 152 53; 
 153 12; 155 45; 156 14; 157 30; 158 12; 
 159 31; 160 8; 161 15; 162 9; 163 13; 
 164 10; 165 21; 166 32; 167 12; 168 9; 
 169 28; 170 12; 171 47; 172 20; 173 27; 
 174 8; 175 10; 176 6; 177 5; 178 6; 
 179 12; 180 58; 181 14; 183 36; 184 8; 
 185 90; 186 23; 187 21; 188 11; 189 8; 
 190 4; 191 7; 193 9; 194 9; 195 4; 
 197 10; 199 104; 200 21; 201 24; 203 9; 
 207 15; 208 8; 209 6; 211 8; 213 17; 
 214 5; 215 7; 217 9; 218 6; 220 16; 
 221 23; 222 70; 223 15; 225 6; 227 19; 
 228 5; 229 6; 235 12; 236 14; 241 18; 
 243 6; 246 6; 255 9; 257 10; 258 5; 
 264 60; 265 15; 271 7; 272 8; 295 8; 
 311 8; 339 281; 340 84; 341 21; 354 24; 
 355 7; 

Name: M000175_A222002-101-xxx_NA_783649,62_PRED_MDN35_FAME_Tryptamine (3TMS)
Synon: MST N: Tryptamine (3TMS)
Synon: RI: 783649,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A222002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A222002-101-xxx_
Synon: MST SEL MASS: 174|273|361|202|328
Synon: METB: M000175_no_preferred
Synon: METB N: 1H-indole-3-ethanamine
Synon: METB N: 2-(1H-indol-3-yl)ethanamine
Synon: METB N: 2-(3-indolyl)ethylamine
Synon: METB N: 3-(2-Aminoethyl)indole
Synon: METB N: 3-[2- Aminoethyl]indole
Synon: METB N: 3-[2-Aminoethyl]indole
Synon: METB N: Indole, 3-(2-aminoethyl)-
Synon: METB N: tryptamine
Synon: METB N: Tryptamine
Synon: METB N: Tryptamine free base
Synon: METB CAS: 61-54-1
Synon: METB KEGG: C00398
Synon: METB MAPMAN: Tryptamine
Synon: METB InChI: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
Synon: METB InChIKey: APJYDQYYACXCRM-UHFFFAOYSA-N
Synon: METB CLASS: Indole (Amine)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a8a21b41-ab1d-426f-b8c6-6aeb0851b390.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H36N2Si3
MW: 376,760
CAS#: NA
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1917
Num Peaks: 94
 70 19; 71 37; 72 27; 76 15; 77 46; 
 78 12; 79 47; 83 11; 84 13; 85 30; 
 86 295; 87 28; 88 14; 89 9; 90 5; 
 91 23; 93 21; 99 13; 100 144; 101 25; 
 102 26; 103 47; 104 8; 105 8; 113 12; 
 114 7; 115 17; 116 21; 117 40; 118 7; 
 119 7; 120 4; 127 6; 128 11; 129 24; 
 130 101; 131 31; 132 10; 133 5; 134 5; 
 143 11; 144 19; 145 18; 146 19; 156 5; 
 157 1; 158 12; 159 4; 160 9; 161 3; 
 170 6; 171 2; 172 18; 173 13; 174 1000; 
 175 213; 176 96; 177 12; 178 5; 179 2; 
 181 1; 182 3; 183 3; 184 7; 185 3; 
 186 14; 187 5; 188 13; 189 4; 190 3; 
 198 2; 199 5; 200 9; 201 16; 202 40; 
 203 10; 204 5; 213 1; 214 5; 215 14; 
 216 6; 217 3; 230 2; 273 35; 274 13; 
 275 5; 287 9; 288 2; 289 12; 361 29; 
 362 11; 363 6; 376 10; 377 5; 

Name: M000491_A222003-101-xxx_NA_777952,62_PRED_MDN35_FAME_Octadecatrienoic acid, 9,12,15-(Z,Z,Z)-, n- (1TMS)
Synon: MST N: Octadecatrienoic acid, 9,12,15-(Z,Z,Z)-, n- (1TMS)
Synon: RI: 777952,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A222003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A222003-101-xxx_
Synon: MST SEL MASS: 335|350|91|129|117
Synon: METB: M000491_n-_preferred
Synon: METB N: (9,12,15)-linolenic acid
Synon: METB N: (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
Synon: METB N: (9Z,12Z,15Z)-Octadecatrienoic acid
Synon: METB N: (Z,Z,Z)-9,12,15-octadecatrienoic acid
Synon: METB N: 9,12,15-Octadecatrienoic acid
Synon: METB N: 9-cis,12-cis,15-cis-octadecatrienoic acid
Synon: METB N: 9-cis-12-cis-15-cis-18:3
Synon: METB N: ALA
Synon: METB N: all-cis-9,12,15-octadecatrienoic acid
Synon: METB N: alpha Lnn
Synon: METB N: alpha-linolenic acid
Synon: METB N: alpha-Linolenic acid
Synon: METB N: alpha-Lnn
Synon: METB N: cis,cis,cis-9,12,15-octadecatrienoic acid
Synon: METB N: cis-cis-cis-9,12,15-Octadecatrienoic acid
Synon: METB N: cis-Delta(9,12,15)-octadecatrienoic acid
Synon: METB N: linolenic acid
Synon: METB N: Linolenic acid
Synon: METB N: Linolenic acid, alpha-
Synon: METB N: Octadecatrienoic acid, 9,12,15-(Z,Z,Z)-
Synon: METB N: Octadecatrienoic acid, 9,12,15-(Z,Z,Z)-, n-
Synon: METB CAS: 463-40-1
Synon: METB KEGG: C06427
Synon: METB InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
Synon: METB InChIKey: DTOSIQBPPRVQHS-PDBXOOCHSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5e697847-5da7-4617-bb5b-44fe52e501b2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H38O2Si
MW: 350,611
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1918
Num Peaks: 160
 70 21; 71 34; 72 38; 76 83; 77 278; 
 78 152; 79 1000; 80 374; 81 366; 82 85; 
 83 91; 84 64; 85 37; 86 11; 87 9; 
 88 6; 89 25; 91 374; 92 76; 93 518; 
 94 267; 95 519; 96 106; 97 79; 98 60; 
 99 27; 100 6; 101 13; 103 18; 104 11; 
 105 175; 106 50; 107 279; 108 365; 109 138; 
 110 38; 111 32; 112 13; 113 7; 115 15; 
 116 53; 117 383; 118 43; 119 116; 120 44; 
 121 210; 122 130; 123 56; 124 16; 125 14; 
 126 3; 127 4; 129 393; 130 50; 131 149; 
 132 61; 133 91; 134 33; 135 154; 136 92; 
 137 33; 138 13; 139 7; 141 6; 143 34; 
 145 176; 146 24; 150 58; 151 19; 152 11; 
 153 4; 154 2; 155 17; 156 5; 157 29; 
 158 7; 159 40; 160 11; 161 33; 162 26; 
 163 59; 164 28; 165 11; 166 7; 167 6; 
 168 2; 169 13; 170 5; 171 30; 172 8; 
 173 64; 174 14; 175 24; 176 16; 177 20; 
 178 13; 179 6; 180 12; 181 8; 183 14; 
 185 33; 186 8; 187 24; 188 7; 189 15; 
 190 7; 191 25; 192 14; 193 4; 195 3; 
 197 6; 199 33; 200 6; 201 17; 203 16; 
 204 15; 205 7; 209 4; 211 3; 213 12; 
 215 6; 217 8; 218 11; 222 15; 223 4; 
 225 4; 227 11; 229 4; 231 6; 232 6; 
 239 5; 241 9; 242 2; 243 7; 249 4; 
 253 3; 259 5; 260 11; 263 6; 264 14; 
 265 7; 277 7; 279 8; 280 4; 281 2; 
 291 11; 293 7; 294 9; 305 5; 307 8; 
 308 2; 321 10; 322 2; 333 10; 334 2; 
 335 75; 336 20; 337 7; 350 14; 351 4; 

Name: M000551_A222006-101-xxx_NA_775428,44_PRED_MDN35_FAME_Octadecadienoic acid, n- (1TMS)
Synon: MST N: Octadecadienoic acid, n- (1TMS)
Synon: RI: 775428,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A222006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A222006-101-xxx_
Synon: MST SEL MASS: 337|352|262|150|117
Synon: METB: M000551_n-_preferred
Synon: METB N: Octadecadienoic acid
Synon: METB N: Octadecadienoic acid, n-
Synon: METB InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/b15-14+,17-16+
Synon: METB InChIKey: ADHNUPOJJCKWRT-JLXBFWJWSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a060e74e-8fb5-466d-a31e-9df6259fc2b9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H40O2Si
MW: 352,627
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1919
Num Peaks: 158
 71 15; 76 52; 77 227; 78 99; 79 857; 
 80 490; 81 1000; 82 412; 87 8; 88 7; 
 89 27; 91 279; 92 62; 93 410; 94 326; 
 95 637; 96 160; 101 11; 103 15; 104 15; 
 105 113; 106 50; 107 249; 108 228; 109 249; 
 110 123; 115 24; 119 28; 120 42; 121 304; 
 122 161; 123 99; 124 69; 125 14; 127 10; 
 131 76; 133 18; 135 291; 136 216; 137 43; 
 138 38; 139 10; 141 10; 143 39; 150 304; 
 151 25; 153 6; 154 3; 157 25; 159 43; 
 160 11; 161 15; 162 6; 163 122; 164 139; 
 165 25; 173 63; 174 13; 175 10; 177 59; 
 178 213; 179 41; 184 7; 187 41; 189 13; 
 191 36; 192 25; 196 3; 201 13; 204 4; 
 205 18; 206 25; 211 7; 215 22; 218 17; 
 219 15; 220 105; 225 6; 226 6; 229 11; 
 231 3; 232 1; 233 8; 234 50; 239 10; 
 243 13; 244 7; 248 3; 253 6; 254 3; 
 261 3; 262 314; 263 83; 279 6; 281 4; 
 293 3; 294 3; 307 3; 314 1; 319 3; 
 321 4; 328 1; 331 1; 333 4; 334 1; 
 335 18; 337 522; 338 126; 346 1; 350 6; 
 352 29; 353 4; 362 1; 364 1; 367 1; 
 370 1; 374 1; 381 1; 392 1; 394 1; 
 395 1; 402 1; 409 1; 412 1; 421 1; 
 422 1; 426 1; 429 1; 434 1; 436 3; 
 443 1; 462 1; 469 1; 471 1; 475 1; 
 479 1; 481 1; 498 1; 509 3; 515 1; 
 518 3; 521 1; 525 1; 528 3; 530 1; 
 533 1; 547 1; 548 1; 549 1; 551 1; 
 553 1; 555 1; 563 1; 571 1; 582 1; 
 585 1; 592 1; 594 1; 

Name: M000175_A222007-101-xxx_NA_780539_PRED_MDN35_FAME_Tryptamine (2TMS)
Synon: MST N: Tryptamine (2TMS)
Synon: RI: 780539
Synon: RI MDN35 FAME: PRED
Synon: MST: A222007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A222007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000175_no_correct
Synon: METB N: 1H-indole-3-ethanamine
Synon: METB N: 2-(1H-indol-3-yl)ethanamine
Synon: METB N: 2-(3-indolyl)ethylamine
Synon: METB N: 3-(2-Aminoethyl)indole
Synon: METB N: 3-[2- Aminoethyl]indole
Synon: METB N: 3-[2-Aminoethyl]indole
Synon: METB N: Indole, 3-(2-aminoethyl)-
Synon: METB N: tryptamine
Synon: METB N: Tryptamine
Synon: METB N: Tryptamine free base
Synon: METB CAS: 61-54-1
Synon: METB KEGG: C00398
Synon: METB MAPMAN: Tryptamine
Synon: METB InChI: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
Synon: METB InChIKey: APJYDQYYACXCRM-UHFFFAOYSA-N
Synon: METB CLASS: Indole (Amine)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a1259274-b762-478f-a1a2-51a37e410c60.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H28N2Si2
MW: 304,578
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1920
Num Peaks: 90
 70 15; 71 10; 72 26; 76 16; 77 93; 
 78 10; 79 2; 81 1; 83 2; 84 6; 
 85 9; 86 419; 87 40; 88 17; 89 12; 
 90 7; 91 7; 99 6; 100 206; 101 41; 
 102 52; 103 61; 104 9; 105 2; 113 8; 
 114 9; 115 34; 116 29; 117 48; 118 8; 
 119 4; 120 2; 127 3; 128 22; 129 17; 
 130 248; 131 46; 132 13; 133 3; 134 7; 
 135 1; 137 31; 138 3; 141 2; 142 7; 
 143 20; 144 29; 145 11; 146 49; 155 1; 
 156 4; 157 1; 158 15; 159 4; 160 16; 
 161 4; 162 1; 170 4; 171 1; 172 19; 
 174 1000; 175 214; 176 97; 177 12; 178 2; 
 184 5; 185 1; 186 8; 187 3; 188 25; 
 189 4; 190 2; 199 3; 200 3; 201 39; 
 202 9; 203 2; 204 1; 213 1; 214 3; 
 215 32; 216 7; 217 2; 273 1; 287 3; 
 289 40; 290 11; 291 4; 292 1; 304 2; 

Name: M000000_A222008-101-xxx_NA_780519,38_PRED_MDN35_FAME_D222462
Synon: MST N: D222462
Synon: RI: 780519,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A222008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A222008-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c6a8783c-05d6-4101-ac8d-a24671bbcf2e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1921
Num Peaks: 156
 70 10; 71 18; 72 34; 76 21; 77 20; 
 78 3; 79 3; 80 4; 81 31; 82 45; 
 83 13; 84 27; 85 21; 86 7; 87 11; 
 88 2; 89 44; 90 5; 91 4; 93 2; 
 94 3; 95 2; 96 2; 97 5; 98 4; 
 99 16; 100 5; 101 87; 102 18; 103 152; 
 104 13; 105 7; 109 7; 111 9; 112 16; 
 113 14; 114 4; 115 23; 116 48; 117 127; 
 118 16; 119 21; 120 2; 124 28; 125 3; 
 126 3; 127 7; 128 4; 129 175; 130 27; 
 131 57; 132 16; 133 97; 134 14; 135 11; 
 136 4; 138 3; 139 2; 140 9; 141 5; 
 142 6; 143 45; 144 6; 145 16; 146 3; 
 150 3; 151 3; 153 2; 154 25; 155 20; 
 156 34; 157 27; 158 5; 159 7; 161 3; 
 162 2; 163 5; 167 75; 168 9; 169 28; 
 170 7; 171 8; 172 19; 173 17; 174 5; 
 175 9; 177 5; 182 2; 183 5; 184 2; 
 185 3; 186 2; 187 2; 189 70; 190 17; 
 191 56; 192 11; 193 3; 195 2; 198 3; 
 200 84; 201 15; 202 12; 203 24; 204 1000; 
 205 196; 206 88; 207 15; 208 3; 213 13; 
 214 5; 215 4; 217 187; 218 52; 219 23; 
 220 6; 221 8; 226 2; 227 2; 228 2; 
 229 3; 230 3; 231 15; 232 3; 233 9; 
 234 2; 237 2; 238 2; 242 2; 243 13; 
 244 3; 245 4; 263 2; 271 4; 274 2; 
 286 9; 287 4; 288 2; 291 6; 292 2; 
 300 2; 305 10; 306 3; 314 2; 317 3; 
 318 2; 319 3; 324 2; 331 7; 332 4; 
 333 2; 354 2; 357 2; 361 6; 362 3; 
 379 2; 

Name: M000000_A222009-101-xxx_NA_777106,25_PRED_MDN35_FAME_Gamma-Glutamylleucine_3TMS
Synon: MST N: Gamma-Glutamylleucine_3TMS
Synon: RI: 777106,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A222009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A222009-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/091668cc-46fa-44ea-943c-237e65f2b643.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1922
Num Peaks: 240
 70 23; 71 11; 76 23; 77 17; 79 2; 
 80 11; 81 10; 82 29; 83 34; 84 73; 
 86 239; 87 21; 88 2; 89 6; 90 6; 
 91 2; 92 4; 93 4; 94 2; 95 33; 
 96 11; 97 17; 98 17; 99 11; 100 148; 
 101 25; 102 25; 103 15; 104 2; 105 4; 
 107 6; 108 4; 109 25; 110 11; 111 4; 
 112 25; 113 4; 114 100; 115 46; 116 27; 
 117 40; 118 10; 119 6; 120 2; 122 4; 
 123 4; 124 6; 125 2; 126 15; 128 303; 
 129 107; 130 42; 131 36; 132 27; 133 48; 
 134 11; 135 6; 136 4; 138 2; 139 6; 
 140 21; 141 8; 142 31; 143 11; 144 21; 
 145 23; 146 2; 150 4; 151 136; 152 117; 
 153 13; 154 15; 155 19; 156 833; 157 115; 
 158 90; 159 15; 160 13; 161 4; 162 2; 
 163 2; 165 2; 166 2; 167 4; 168 11; 
 169 19; 170 15; 171 61; 172 19; 173 10; 
 174 10; 175 2; 176 2; 179 4; 180 8; 
 182 6; 183 2; 184 34; 185 17; 186 46; 
 187 13; 188 25; 189 11; 190 4; 191 2; 
 196 4; 197 4; 198 6; 199 38; 200 52; 
 201 8; 202 29; 203 31; 204 17; 205 4; 
 206 2; 207 2; 209 2; 211 2; 212 19; 
 213 8; 214 121; 215 23; 216 29; 217 2; 
 218 90; 219 27; 220 11; 221 4; 223 8; 
 224 4; 225 8; 226 11; 227 27; 228 11; 
 229 6; 230 88; 231 17; 232 57; 233 10; 
 234 4; 239 2; 240 4; 241 102; 242 456; 
 243 82; 244 33; 245 21; 246 6; 247 2; 
 251 2; 253 17; 254 8; 255 8; 256 6; 
 257 2; 258 65; 259 19; 260 13; 261 126; 
 262 23; 263 10; 267 4; 268 23; 269 155; 
 270 1000; 271 190; 272 63; 274 462; 275 92; 
 276 61; 277 10; 278 4; 279 2; 281 8; 
 282 2; 286 2; 288 6; 289 2; 296 17; 
 297 13; 298 2; 299 10; 300 4; 301 2; 
 302 8; 303 2; 314 2; 315 2; 316 2; 
 317 29; 318 6; 319 2; 325 2; 326 2; 
 330 4; 341 8; 342 54; 343 38; 344 13; 
 345 4; 346 2; 348 8; 349 2; 353 2; 
 357 2; 359 693; 360 188; 361 71; 362 15; 
 363 2; 369 2; 371 44; 372 15; 373 8; 
 386 13; 387 44; 388 13; 389 4; 415 88; 
 416 33; 417 15; 418 4; 420 2; 431 6; 
 432 2; 433 13; 434 4; 435 2; 443 17; 
 444 6; 445 2; 461 169; 462 61; 463 29; 
 464 6; 476 69; 477 27; 478 11; 479 2; 

Name: M000000_A222010-101-xxx_NA_778273,94_PRED_MDN35_FAME_Unknown#sst-cgl-104
Synon: MST N: Unknown#sst-cgl-104
Synon: RI: 778273,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A222010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A222010-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/642b45b1-d2dc-46a1-9440-2ce4b88d2d40.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1923
Num Peaks: 78
 70 50; 71 19; 72 34; 76 62; 77 31; 
 82 19; 83 268; 84 53; 85 34; 86 44; 
 87 128; 88 358; 89 53; 90 975; 91 93; 
 92 53; 99 28; 100 171; 101 25; 102 196; 
 103 156; 104 704; 105 53; 106 34; 112 22; 
 114 25; 116 274; 117 109; 118 196; 119 22; 
 120 12; 124 75; 128 109; 130 421; 131 405; 
 132 53; 142 16; 144 106; 145 22; 146 352; 
 156 34; 157 22; 158 62; 159 28; 160 53; 
 162 19; 164 19; 172 112; 173 125; 174 156; 
 175 159; 176 40; 189 84; 190 174; 192 56; 
 202 174; 203 31; 204 22; 206 75; 207 75; 
 208 1000; 209 140; 210 87; 216 90; 221 75; 
 222 12; 230 28; 234 586; 235 97; 236 44; 
 246 81; 247 16; 248 9; 261 6; 365 19; 
 380 103; 381 25; 382 12; 

Name: M000012_A223001-101-xxx_NA_791196,94_TRUE_MDN35_FAME_Tryptophan (3TMS)
Synon: MST N: Tryptophan (3TMS)
Synon: RI: 791196,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A223001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A223001-101-xxx_
Synon: MST SEL MASS: 202|291|218|303|130
Synon: METB: M000012_L-_preferred
Synon: METB N: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
Synon: METB N: (S)-2-Amino-3-(3-indolyl)propionic acid
Synon: METB N: (S)-alpha-amino-1H-indole-3-propanoic acid
Synon: METB N: (S)-alpha-Amino-beta-(3-indolyl)-propionic acid
Synon: METB N: (S)-tryptophan
Synon: METB N: Alanine, 3-indol-3-yl-
Synon: METB N: L-(-)-tryptophan
Synon: METB N: L-alpha-Amino-3-indolepropionic acid
Synon: METB N: L-beta-3-indolylalanine
Synon: METB N: L-tryptophan
Synon: METB N: L-Tryptophan
Synon: METB N: L-Tryptophane
Synon: METB N: Propanoic acid, 2-amino-3-indolyl-
Synon: METB N: Trp
Synon: METB N: Tryptophan
Synon: METB N: W
Synon: METB CAS: 73-22-3
Synon: METB KEGG: C00078
Synon: METB MAPMAN: Tryptophan
Synon: METB InChI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
Synon: METB InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/95f0b5c5-44a9-46fb-83b9-c72ebded7292.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H36N2O2Si3
MW: 420,769
CAS#: NA
Comment: consensus spectrum of 25 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1926
Num Peaks: 97
 70 10; 71 23; 72 21; 76 11; 77 16; 
 78 3; 84 9; 85 14; 86 9; 87 3; 
 89 3; 91 4; 93 3; 100 53; 101 24; 
 102 16; 103 13; 105 5; 114 2; 115 9; 
 116 5; 117 12; 118 3; 119 4; 120 2; 
 127 3; 128 6; 129 27; 130 40; 131 20; 
 132 23; 133 15; 134 6; 141 2; 142 3; 
 143 5; 144 7; 145 18; 146 10; 155 4; 
 156 8; 157 3; 158 6; 159 6; 160 9; 
 161 3; 169 3; 170 8; 171 3; 172 8; 
 173 3; 174 6; 175 2; 184 6; 185 3; 
 186 13; 187 5; 188 10; 189 4; 190 12; 
 191 4; 198 2; 199 7; 200 35; 201 14; 
 202 1000; 203 227; 204 72; 205 11; 213 2; 
 214 3; 215 5; 216 3; 218 55; 219 14; 
 220 6; 221 2; 229 3; 230 12; 231 4; 
 232 3; 242 1; 246 2; 248 3; 288 3; 
 291 108; 292 31; 293 15; 294 4; 302 6; 
 303 10; 304 4; 305 2; 377 5; 378 3; 
 405 6; 406 3; 

Name: M000012_A223002-101-xxx_NA_789997,94_PRED_MDN35_FAME_Tryptophan (2TMS)
Synon: MST N: Tryptophan (2TMS)
Synon: RI: 789997,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A223002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A223002-101-xxx_
Synon: MST SEL MASS: 202|291|218|303|130
Synon: METB: M000012_DL-_correct
Synon: METB N: 2-amino-3-(1H-indol-3-yl)propanoic acid
Synon: METB N: Alanine, 3-indol-3-yl-
Synon: METB N: alpha-Amino-beta-(3-indolyl)-propionic acid
Synon: METB N: alpha-amino-beta-3-indolepropionic acid
Synon: METB N: beta-3-indolylalanine
Synon: METB N: DL-Tryptophan
Synon: METB N: Htrp
Synon: METB N: Propanoic acid, 2-amino-3-indolyl-
Synon: METB N: triptofano
Synon: METB N: tryptophan
Synon: METB N: Tryptophan
Synon: METB N: tryptophane
Synon: METB CAS: 54-12-6
Synon: METB KEGG: C00078
Synon: METB MAPMAN: Tryptophan
Synon: METB InChI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
Synon: METB InChIKey: QIVBCDIJIAJPQS-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1bd2f3e1-5b37-4cd0-b81e-3b4b31f093f7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C17H28N2O2Si2
MW: 348,588
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1927
Num Peaks: 113
 70 5; 71 5; 76 17; 77 28; 78 4; 
 79 2; 81 1; 83 2; 84 4; 85 2; 
 86 4; 87 16; 88 4; 89 5; 90 2; 
 91 4; 92 1; 93 3; 95 1; 100 12; 
 101 7; 102 16; 103 16; 104 3; 105 5; 
 113 1; 114 2; 115 11; 116 4; 117 10; 
 118 3; 119 4; 120 2; 127 2; 128 7; 
 129 17; 130 64; 131 24; 132 27; 133 7; 
 134 4; 135 2; 140 2; 141 2; 142 4; 
 143 6; 144 7; 145 17; 146 13; 154 2; 
 155 2; 156 10; 157 7; 158 9; 159 4; 
 160 6; 168 1; 169 3; 170 11; 171 3; 
 172 8; 173 2; 174 9; 175 2; 176 2; 
 182 2; 183 1; 184 9; 185 4; 186 16; 
 187 5; 188 8; 189 4; 190 5; 191 1; 
 198 3; 199 6; 200 40; 202 1000; 203 254; 
 204 85; 205 10; 206 2; 213 1; 214 4; 
 215 10; 216 3; 217 2; 219 36; 220 7; 
 221 3; 228 2; 229 3; 230 14; 231 24; 
 232 5; 233 1; 241 1; 242 2; 243 2; 
 244 2; 246 1; 257 1; 304 2; 305 2; 
 306 1; 316 1; 333 4; 334 1; 346 2; 
 348 8; 349 2; 350 1; 

Name: M000487_A223003-101-xxx_NA_771147,94_TRUE_MDN35_FAME_Octadecenoic acid, 9-(E)- (1TMS)
Synon: MST N: Octadecenoic acid, 9-(E)- (1TMS)
Synon: RI: 771147,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A223003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A223003-101-xxx_
Synon: MST SEL MASS: 339|354|117|129|145
Synon: METB: M000487_n-_preferred
Synon: METB N: (9E)-octadec-9-enoic acid
Synon: METB N: (9E)-Octadecenoic acid
Synon: METB N: (E)-Oleic acid
Synon: METB N: 9-OCTADECENOIC ACID
Synon: METB N: 9-Octadecenoic acid, (E)-
Synon: METB N: 9-trans-Octadecenoic acid
Synon: METB N: Acide elaidique
Synon: METB N: D9-trans-Octadecenoic acid
Synon: METB N: elaidic acid
Synon: METB N: Elaidic acid
Synon: METB N: Elaidinsaeure
Synon: METB N: Elaidinsaure
Synon: METB N: Octadecenoic acid, 9-(E)-
Synon: METB N: Octadecenoic acid, 9-(E)-, n-
Synon: METB N: trans-9-octadecenoic acid
Synon: METB N: trans-9-Octadecenoic acid
Synon: METB N: trans-D9-Octadecenoic acid
Synon: METB N: trans-Delta(9)-octadecenoic acid
Synon: METB N: trans-Elaidic acid
Synon: METB N: trans-Oleic acid
Synon: METB CAS: 112-79-8
Synon: METB KEGG: C00712
Synon: METB InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+
Synon: METB InChIKey: ZQPPMHVWECSIRJ-MDZDMXLPSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/34cef23b-ca62-4f92-a4ff-006a68a01592.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H42O2Si
MW: 354,643
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1928
Num Peaks: 130
 70 91; 71 86; 72 70; 76 108; 77 108; 
 79 137; 80 60; 81 304; 82 148; 83 206; 
 84 274; 85 86; 86 24; 87 11; 88 31; 
 89 42; 91 59; 93 74; 94 53; 95 213; 
 96 311; 97 194; 98 224; 99 61; 100 25; 
 101 26; 102 15; 105 43; 107 40; 108 28; 
 109 93; 110 104; 111 79; 112 48; 113 18; 
 114 7; 115 12; 116 105; 117 1000; 118 95; 
 119 61; 120 14; 121 39; 122 19; 123 70; 
 124 50; 125 32; 126 15; 127 14; 128 13; 
 129 837; 130 99; 131 152; 132 198; 133 72; 
 134 36; 135 32; 137 47; 138 40; 139 16; 
 141 11; 142 10; 143 55; 144 16; 145 321; 
 146 42; 151 30; 152 48; 153 13; 154 5; 
 155 38; 156 11; 157 27; 158 14; 159 23; 
 161 13; 162 7; 165 21; 166 30; 167 11; 
 169 30; 170 16; 171 42; 172 21; 173 30; 
 175 9; 179 10; 180 50; 181 14; 183 32; 
 184 12; 185 82; 186 26; 187 20; 188 13; 
 191 7; 193 11; 199 91; 200 25; 201 26; 
 207 16; 208 8; 211 11; 213 16; 214 7; 
 217 16; 220 16; 221 21; 222 61; 223 18; 
 227 14; 235 14; 236 12; 241 20; 243 5; 
 246 5; 255 10; 257 12; 264 56; 265 11; 
 271 7; 272 8; 283 5; 295 9; 311 8; 
 339 251; 340 72; 341 22; 342 4; 354 21; 

Name: M000715_A223004-101-xxx_NA_324789,09_PRED_MDN35_FAME_Nonadecanoic acid methyl ester
Synon: MST N: Nonadecanoic acid methyl ester
Synon: RI: 324789,09
Synon: RI MDN35 FAME: PRED
Synon: MST: A223004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A223004-101-xxx_
Synon: MST SEL MASS: 312|269|74|87|143
Synon: METB: M000715_n-_preferred
Synon: METB N: C19acidMeO
Synon: METB N: methyl nonadecanoate
Synon: METB N: Methyl nonadecanoate
Synon: METB N: Nonadecanoic acid methyl ester
Synon: METB N: Nonadecanoic acid methyl ester, n-
Synon: METB N: Nonadecanoic acid, methyl ester
Synon: METB CAS: 1731-94-8
Synon: METB InChI: InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-2/h3-19H2,1-2H3
Synon: METB InChIKey: BDXAHSJUDUZLDU-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a25ccd7a-ea11-4124-b88c-a168a5582f47.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H40O2
MW: 312,531
CAS#: 1731-94-8
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1929
Num Peaks: 68
 70 37; 71 93; 72 7; 76 17; 77 7; 
 79 16; 80 4; 81 42; 82 17; 83 114; 
 84 48; 85 41; 87 1000; 88 85; 89 7; 
 91 5; 93 12; 94 4; 95 29; 96 12; 
 97 85; 98 39; 99 11; 100 5; 101 106; 
 102 10; 107 10; 109 17; 110 7; 111 33; 
 112 9; 113 7; 115 36; 116 12; 121 12; 
 123 9; 124 4; 125 20; 127 3; 129 101; 
 130 23; 131 2; 135 11; 137 5; 139 7; 
 143 212; 144 22; 153 5; 157 46; 158 8; 
 171 30; 172 7; 185 43; 186 10; 199 63; 
 200 12; 213 60; 214 11; 227 35; 228 8; 
 241 20; 255 31; 269 95; 270 17; 281 29; 
 283 19; 312 94; 313 22; 

Name: M000000_A223005-101-xxx_NA_779443,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 779443,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A223005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A223005-101-xxx_
Synon: MST SEL MASS: 357|372|207|191|171
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6ccc614b-a48e-4ec3-88dc-a5bfbd22a4e8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1930
Num Peaks: 187
 76 12; 87 369; 88 91; 89 35; 91 42; 
 102 22; 103 123; 104 26; 115 83; 120 7; 
 126 19; 128 4; 135 42; 137 10; 142 9; 
 143 124; 144 47; 151 83; 152 35; 156 26; 
 157 67; 158 16; 159 9; 160 13; 161 10; 
 165 60; 166 19; 167 9; 168 13; 171 63; 
 172 7; 175 45; 176 31; 177 18; 179 10; 
 181 9; 186 4; 190 15; 191 171; 192 36; 
 193 19; 197 6; 201 23; 207 159; 208 18; 
 209 7; 211 23; 214 15; 217 82; 222 6; 
 223 4; 224 13; 225 10; 226 10; 227 10; 
 228 3; 230 15; 231 12; 238 15; 239 7; 
 241 18; 242 10; 244 4; 247 7; 251 12; 
 252 3; 254 7; 255 4; 256 15; 267 3; 
 268 20; 269 31; 270 32; 271 12; 272 13; 
 274 3; 279 4; 284 4; 285 29; 286 16; 
 287 4; 290 1; 292 3; 293 15; 294 4; 
 297 3; 298 10; 299 26; 304 1; 305 13; 
 307 10; 311 4; 313 7; 314 12; 319 15; 
 320 9; 321 13; 322 3; 325 12; 326 9; 
 327 15; 328 12; 331 3; 333 4; 334 4; 
 335 13; 336 7; 341 7; 345 1; 349 10; 
 353 6; 354 12; 355 20; 356 70; 357 1000; 
 358 346; 359 99; 360 10; 365 3; 366 3; 
 367 10; 372 85; 373 45; 374 20; 378 12; 
 381 1; 386 4; 397 4; 398 7; 402 3; 
 403 7; 404 3; 405 6; 415 6; 417 7; 
 418 6; 425 10; 428 1; 431 9; 434 9; 
 438 4; 442 4; 443 13; 447 7; 450 1; 
 456 12; 457 3; 463 4; 474 1; 476 3; 
 478 7; 480 10; 484 3; 487 1; 491 4; 
 494 1; 497 7; 503 9; 506 1; 520 6; 
 522 4; 528 4; 531 7; 535 7; 537 3; 
 547 9; 548 1; 554 1; 556 4; 559 1; 
 563 4; 564 3; 569 3; 570 1; 577 3; 
 581 4; 583 1; 584 3; 585 3; 586 1; 
 587 3; 588 1; 590 1; 594 3; 596 1; 
 597 1; 598 1; 

Name: M000552_A223008-101-xxx_NA_778536,62_PRED_MDN35_FAME_Octadecadienoic acid, n- (1TMS)
Synon: MST N: Octadecadienoic acid, n- (1TMS)
Synon: RI: 778536,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A223008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A223008-101-xxx_
Synon: MST SEL MASS: 337|352|262|129|117
Synon: METB: M000552_n-_preferred
Synon: METB N: Octadecadienoic acid
Synon: METB N: Octadecadienoic acid, n-
Synon: METB InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/b15-14+,17-16+
Synon: METB InChIKey: ADHNUPOJJCKWRT-JLXBFWJWSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4d17daa9-d912-48d4-b0b6-11d968190b46.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H40O2Si
MW: 352,627
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1931
Num Peaks: 202
 70 9; 71 21; 76 105; 77 217; 78 78; 
 79 684; 80 379; 81 1000; 82 433; 83 147; 
 85 25; 86 22; 87 13; 88 9; 91 190; 
 92 48; 93 322; 94 267; 95 597; 96 321; 
 97 105; 99 18; 100 3; 101 15; 102 3; 
 103 9; 104 15; 105 97; 106 48; 107 205; 
 108 159; 109 295; 110 190; 111 49; 113 3; 
 115 12; 116 57; 117 151; 118 37; 119 67; 
 120 42; 121 261; 122 126; 123 154; 124 102; 
 125 34; 126 3; 127 6; 128 3; 129 345; 
 130 49; 131 139; 133 63; 134 15; 135 267; 
 136 166; 137 81; 138 63; 139 30; 141 13; 
 142 7; 143 39; 144 6; 145 30; 146 46; 
 150 222; 151 61; 152 28; 153 15; 154 3; 
 155 34; 156 9; 157 33; 158 10; 159 49; 
 160 6; 161 19; 162 3; 163 88; 164 108; 
 165 37; 166 21; 167 10; 168 4; 169 15; 
 170 6; 171 25; 172 6; 173 66; 174 12; 
 175 9; 176 3; 177 43; 178 156; 179 39; 
 181 4; 183 24; 184 3; 185 9; 187 51; 
 188 6; 191 30; 192 18; 194 3; 195 4; 
 197 6; 198 3; 200 3; 201 30; 202 3; 
 205 16; 206 21; 208 3; 211 10; 212 4; 
 213 4; 215 30; 216 4; 218 12; 219 9; 
 220 99; 221 10; 224 3; 225 3; 226 3; 
 227 6; 229 12; 230 4; 233 6; 234 36; 
 237 3; 239 9; 240 3; 243 13; 244 4; 
 245 3; 253 3; 254 1; 259 1; 261 1; 
 262 228; 263 43; 267 3; 268 1; 274 1; 
 279 3; 310 1; 315 3; 329 1; 333 4; 
 337 370; 338 93; 343 3; 352 18; 353 1; 
 365 1; 370 1; 385 3; 390 1; 396 1; 
 400 1; 403 3; 405 3; 407 3; 416 1; 
 421 3; 427 3; 430 3; 432 3; 434 1; 
 437 1; 439 1; 442 3; 444 1; 446 3; 
 449 3; 451 1; 454 3; 469 1; 481 3; 
 487 1; 489 1; 491 1; 495 1; 497 1; 
 501 1; 504 1; 511 4; 513 3; 516 1; 
 524 1; 526 3; 529 1; 533 3; 538 3; 
 541 1; 549 1; 554 1; 575 1; 583 1; 
 588 1; 590 1; 

Name: M000553_A223009-101-xxx_NA_781232,38_PRED_MDN35_FAME_Octadecatrienoic acid, n- (1TMS)
Synon: MST N: Octadecatrienoic acid, n- (1TMS)
Synon: RI: 781232,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A223009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A223009-101-xxx_
Synon: MST SEL MASS: 335|350|93|129|117
Synon: METB: M000553_n-_preferred
Synon: METB N: Octadecatrienoic acid
Synon: METB N: Octadecatrienoic acid, n-
Synon: METB InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-17H,2-11H2,1H3,(H,19,20)/b13-12+,15-14+,17-16+
Synon: METB InChIKey: ZUUFLXSNVWQOJW-MBIXAETLSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/703f0965-c3a2-4fb0-a738-8527deb403fc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H38O2Si
MW: 350,611
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1932
Num Peaks: 259
 70 19; 71 25; 76 79; 77 228; 78 150; 
 79 1000; 80 408; 81 439; 82 89; 83 96; 
 84 39; 85 45; 86 14; 87 25; 88 7; 
 91 411; 92 99; 93 680; 94 376; 95 690; 
 96 119; 97 82; 98 45; 99 40; 100 5; 
 101 18; 102 5; 104 18; 105 237; 106 72; 
 107 468; 108 511; 109 214; 110 43; 111 47; 
 112 15; 113 15; 114 5; 115 19; 116 53; 
 117 407; 118 53; 119 173; 120 74; 121 343; 
 122 236; 123 87; 124 19; 125 27; 126 4; 
 129 411; 130 59; 131 250; 132 67; 133 141; 
 134 48; 135 278; 136 135; 137 40; 139 5; 
 140 4; 142 6; 143 63; 144 6; 145 207; 
 146 27; 150 102; 151 29; 152 9; 153 12; 
 154 4; 155 20; 157 39; 158 8; 159 62; 
 160 20; 161 49; 162 46; 163 112; 164 39; 
 165 13; 166 4; 167 5; 169 31; 170 9; 
 171 40; 172 11; 173 120; 174 19; 175 20; 
 176 20; 177 31; 178 32; 179 9; 180 5; 
 183 20; 184 6; 185 36; 186 13; 187 40; 
 188 13; 189 22; 190 14; 191 54; 192 20; 
 193 5; 195 6; 196 6; 197 13; 198 13; 
 199 27; 200 9; 201 22; 202 4; 203 18; 
 204 19; 205 11; 206 7; 208 14; 209 5; 
 211 42; 212 14; 213 18; 214 5; 215 14; 
 216 6; 217 11; 218 15; 219 5; 220 2; 
 222 6; 223 7; 225 8; 226 2; 227 12; 
 228 2; 229 5; 232 9; 234 2; 235 8; 
 237 6; 238 1; 239 4; 241 11; 242 4; 
 243 7; 244 2; 247 4; 249 6; 251 4; 
 252 5; 253 6; 254 2; 255 2; 256 2; 
 259 7; 260 18; 261 5; 262 2; 263 12; 
 264 4; 265 16; 267 6; 268 4; 269 8; 
 270 2; 272 5; 277 11; 278 4; 279 13; 
 280 4; 281 6; 282 2; 283 2; 284 1; 
 286 4; 287 2; 291 13; 292 4; 293 12; 
 294 19; 295 6; 296 4; 297 2; 302 1; 
 304 1; 305 9; 306 2; 307 18; 309 7; 
 311 1; 316 2; 317 12; 319 4; 320 1; 
 321 14; 322 4; 324 6; 329 1; 332 4; 
 333 11; 334 4; 335 136; 336 31; 337 8; 
 339 13; 341 5; 344 2; 346 2; 350 16; 
 351 6; 352 1; 363 1; 368 2; 378 1; 
 381 1; 388 1; 390 1; 396 1; 398 1; 
 399 1; 400 1; 401 1; 403 1; 410 1; 
 413 1; 415 1; 418 1; 421 1; 422 1; 
 433 1; 437 1; 438 1; 449 1; 452 1; 
 455 1; 465 1; 467 1; 472 1; 474 1; 
 475 1; 477 1; 480 1; 484 1; 486 1; 
 489 1; 499 1; 539 1; 546 1; 548 1; 
 551 1; 553 1; 559 1; 564 1; 571 1; 
 574 1; 576 1; 578 1; 581 1; 

Name: M000553_A223010-101-xxx_NA_779812,62_PRED_MDN35_FAME_Octadecatrienoic acid, n- (1TMS)
Synon: MST N: Octadecatrienoic acid, n- (1TMS)
Synon: RI: 779812,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A223010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A223010-101-xxx_
Synon: MST SEL MASS: 335|350|93|129|117
Synon: METB: M000553_n-_preferred
Synon: METB N: Octadecatrienoic acid
Synon: METB N: Octadecatrienoic acid, n-
Synon: METB InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-17H,2-11H2,1H3,(H,19,20)/b13-12+,15-14+,17-16+
Synon: METB InChIKey: ZUUFLXSNVWQOJW-MBIXAETLSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f6de3da7-3149-4327-bad6-5b986bd39fac.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H38O2Si
MW: 350,611
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1933
Num Peaks: 229
 70 11; 71 19; 76 83; 77 184; 78 108; 
 79 749; 80 323; 81 462; 82 77; 83 84; 
 84 21; 85 36; 86 11; 87 3; 88 6; 
 89 31; 91 352; 92 66; 93 587; 94 327; 
 95 1000; 96 139; 97 87; 98 26; 99 34; 
 100 4; 101 9; 103 26; 104 13; 105 208; 
 106 50; 107 424; 108 280; 109 245; 110 47; 
 111 45; 112 3; 113 12; 115 7; 116 40; 
 117 324; 118 38; 119 178; 120 49; 121 356; 
 122 197; 123 80; 124 31; 125 20; 126 4; 
 127 9; 129 366; 130 55; 131 217; 132 49; 
 133 115; 134 47; 135 259; 136 146; 137 36; 
 138 6; 139 4; 143 57; 145 185; 146 37; 
 150 104; 151 22; 152 11; 153 6; 154 2; 
 155 17; 156 10; 157 32; 158 5; 159 45; 
 160 12; 161 51; 162 24; 163 107; 164 52; 
 165 15; 166 3; 167 10; 169 13; 171 40; 
 173 106; 174 23; 175 41; 176 18; 177 37; 
 178 18; 182 6; 183 15; 185 26; 186 8; 
 187 26; 188 7; 189 18; 190 13; 191 48; 
 192 17; 193 8; 195 7; 196 7; 197 8; 
 198 3; 199 14; 200 9; 201 20; 202 3; 
 203 9; 204 11; 205 5; 206 6; 208 5; 
 211 14; 212 6; 213 16; 214 6; 215 10; 
 216 7; 217 17; 218 17; 219 4; 222 6; 
 224 4; 225 4; 226 5; 227 15; 228 9; 
 229 3; 231 18; 232 14; 235 5; 236 6; 
 237 3; 238 2; 239 4; 240 3; 241 11; 
 242 4; 243 6; 244 2; 247 5; 249 5; 
 253 3; 254 4; 255 4; 259 3; 260 20; 
 263 12; 264 2; 266 2; 267 4; 268 1; 
 270 5; 275 3; 277 15; 279 20; 280 7; 
 283 2; 290 2; 291 14; 292 5; 293 17; 
 294 3; 296 2; 298 3; 304 2; 305 8; 
 307 11; 308 5; 312 2; 315 3; 317 9; 
 319 6; 320 3; 321 4; 326 2; 329 1; 
 332 1; 333 6; 335 138; 336 26; 337 3; 
 338 1; 341 2; 344 3; 350 23; 351 6; 
 352 2; 357 2; 358 3; 368 1; 372 1; 
 374 1; 380 1; 381 1; 385 1; 387 1; 
 389 2; 395 2; 398 1; 399 2; 401 2; 
 403 2; 404 1; 416 1; 429 2; 438 1; 
 480 1; 502 1; 505 1; 510 1; 512 1; 
 520 1; 523 1; 527 1; 534 1; 537 1; 
 551 1; 554 1; 566 1; 574 1; 576 1; 
 579 1; 581 1; 589 1; 593 1; 

Name: M001059_A223012-101-xxx_NA_789414,38_TRUE_MDN35_FAME_Biotin, dethio- (3TMS)
Synon: MST N: Biotin, dethio- (3TMS)
Synon: RI: 789414,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A223012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A223012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001059_D-_correct
Synon: METB N: (+)-dethiobiotin
Synon: METB N: (4R,5S)-5-methyl-2-oxo-4-imidazolidinehexanoic acid
Synon: METB N: (4R,5S)-dethiobiotin
Synon: METB N: (4R-cis)-5-methyl-2-oxo-4-imidazolidinehexanoic acid
Synon: METB N: 5-Methyl-2-oxo-4-imidazolidinehexanoic acid
Synon: METB N: 6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid
Synon: METB N: Biotin, dethio-
Synon: METB N: d-Desthiobiotin
Synon: METB N: D-Desthiobiotin
Synon: METB N: d-dethiobiotin
Synon: METB N: desthiobiotin
Synon: METB CAS: 533-48-2
Synon: METB KEGG: C01909
Synon: METB InChI: InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1
Synon: METB InChIKey: AUTOLBMXDDTRRT-JGVFFNPUSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1bf2a7ee-2f9c-45ac-9b4a-841907299b66.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H42N2O3Si3
MW: 430,805
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1934
Num Peaks: 355
 70 34; 71 21; 72 79; 76 38; 77 38; 
 78 3; 79 28; 80 8; 81 42; 82 13; 
 83 12; 84 25; 85 48; 86 70; 87 26; 
 88 11; 89 9; 90 2; 91 14; 92 3; 
 93 16; 94 10; 95 36; 96 11; 97 11; 
 98 16; 99 48; 100 205; 101 31; 102 18; 
 103 9; 104 2; 105 5; 106 2; 107 5; 
 108 10; 109 19; 110 8; 111 8; 112 46; 
 113 28; 114 34; 115 29; 116 42; 117 37; 
 118 9; 119 16; 120 4; 121 2; 122 1; 
 123 2; 124 6; 125 4; 126 26; 127 46; 
 128 28; 129 121; 130 28; 131 47; 132 30; 
 133 82; 134 25; 135 10; 136 19; 137 4; 
 138 4; 139 6; 140 13; 141 11; 142 13; 
 143 44; 144 16; 145 10; 146 6; 150 5; 
 151 3; 152 5; 153 13; 154 12; 155 60; 
 156 18; 157 23; 158 9; 159 7; 160 5; 
 161 4; 162 1; 163 1; 164 1; 165 1; 
 166 2; 167 8; 168 9; 169 10; 170 5; 
 171 32; 172 9; 173 20; 174 16; 175 5; 
 176 2; 177 1; 178 1; 179 3; 180 2; 
 181 3; 182 4; 183 9; 184 4; 185 3; 
 186 2; 187 2; 188 16; 189 11; 190 4; 
 191 2; 192 2; 193 1; 194 2; 195 2; 
 196 2; 197 3; 198 3; 199 7; 200 11; 
 201 4; 202 2; 203 2; 204 1; 205 2; 
 206 1; 207 1; 208 5; 209 3; 210 10; 
 211 4; 212 2; 213 19; 214 5; 215 4; 
 216 1; 217 2; 218 1; 219 1; 220 0; 
 221 1; 222 1; 223 1; 224 1; 225 2; 
 226 3; 227 61; 228 23; 229 34; 230 8; 
 231 4; 232 1; 233 1; 234 1; 235 2; 
 236 2; 237 2; 238 2; 239 3; 240 1; 
 241 14; 242 18; 243 1000; 244 245; 245 104; 
 246 17; 247 4; 248 1; 249 1; 250 0; 
 251 12; 252 3; 253 4; 254 1; 255 16; 
 256 5; 257 19; 258 16; 259 5; 260 2; 
 261 1; 262 0; 263 0; 264 0; 265 1; 
 266 0; 267 2; 268 1; 269 7; 270 2; 
 271 10; 272 3; 273 1; 274 0; 275 0; 
 276 0; 277 0; 278 0; 279 0; 280 0; 
 281 1; 282 0; 283 6; 284 2; 285 7; 
 286 4; 287 2; 288 1; 289 0; 290 0; 
 291 0; 292 0; 293 0; 294 0; 295 0; 
 296 0; 297 2; 298 1; 299 22; 300 14; 
 301 6; 302 2; 303 1; 304 0; 305 0; 
 306 0; 307 0; 308 0; 309 2; 310 1; 
 311 1; 312 0; 313 2; 314 1; 315 2; 
 316 1; 317 0; 318 0; 319 0; 320 0; 
 321 0; 322 0; 323 0; 324 1; 325 17; 
 326 5; 327 5; 328 1; 329 1; 330 0; 
 331 0; 334 0; 336 0; 337 0; 338 0; 
 339 1; 340 1; 341 11; 342 4; 343 2; 
 344 1; 345 0; 346 0; 347 0; 348 0; 
 349 0; 350 0; 351 0; 352 0; 353 0; 
 354 0; 355 0; 356 0; 357 2; 358 1; 
 359 0; 360 0; 361 0; 362 0; 363 0; 
 364 0; 365 0; 366 0; 367 0; 368 0; 
 369 0; 370 0; 371 1; 372 0; 373 0; 
 374 0; 375 0; 376 0; 377 0; 378 0; 
 379 0; 380 0; 381 0; 382 0; 383 0; 
 384 0; 385 0; 386 0; 387 0; 388 0; 
 389 0; 390 0; 391 0; 394 0; 395 0; 
 397 0; 398 0; 399 4; 400 3; 401 1; 
 402 1; 403 0; 407 0; 408 0; 409 0; 
 410 0; 411 0; 412 0; 413 2; 414 10; 
 415 130; 416 57; 417 26; 418 7; 419 2; 
 420 0; 421 0; 422 0; 423 0; 424 0; 
 426 0; 427 0; 428 1; 429 7; 430 18; 
 431 7; 432 3; 433 1; 434 0; 437 0; 
 438 0; 440 0; 441 0; 442 0; 459 0; 

Name: M001060_A223013-101-xxx_NA_783015,06_PRED_MDN35_FAME_Tyrosine, 3-iodo- (2TMS)
Synon: MST N: Tyrosine, 3-iodo- (2TMS)
Synon: RI: 783015,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A223013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A223013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001060_NA_correct
Synon: METB N: (2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
Synon: METB N: 3-iodo-L-tyrosine
Synon: METB N: 3-IODO-TYROSINE
Synon: METB N: MIT
Synon: METB N: Tyrosine, 3-iodo-
Synon: METB KEGG: C02515
Synon: METB InChI: InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
Synon: METB InChIKey: UQTZMGFTRHFAAM-ZETCQYMHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0481c723-b560-40ce-9ff3-92a59475504f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C15H26INO3Si2
MW: 451,448
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1935
Num Peaks: 425
 70 37; 71 30; 72 86; 76 133; 77 249; 
 78 105; 79 87; 80 21; 81 21; 82 16; 
 83 35; 84 12; 85 34; 86 57; 87 129; 
 88 33; 89 153; 90 65; 91 213; 92 29; 
 93 31; 94 6; 95 20; 96 10; 97 5; 
 98 3; 99 8; 100 38; 101 17; 102 59; 
 103 149; 104 105; 105 121; 106 43; 107 31; 
 108 6; 109 16; 110 5; 111 4; 112 0; 
 113 1; 114 3; 115 61; 116 42; 117 113; 
 118 82; 119 50; 120 12; 121 24; 122 4; 
 123 6; 124 2; 125 1; 126 1; 127 120; 
 128 102; 129 8; 130 388; 131 127; 132 55; 
 133 90; 134 39; 135 77; 136 13; 137 15; 
 138 3; 139 2; 140 1; 141 2; 142 2; 
 143 9; 144 8; 145 63; 146 783; 150 32; 
 151 17; 152 4; 153 1; 154 0; 155 18; 
 156 3; 157 30; 158 4; 159 13; 160 14; 
 161 57; 162 40; 163 314; 164 99; 165 60; 
 166 11; 167 2; 168 1; 169 2; 170 9; 
 171 24; 172 8; 173 10; 174 17; 175 36; 
 176 36; 177 100; 178 68; 179 251; 180 66; 
 181 17; 182 4; 183 1; 184 4; 185 99; 
 186 9; 187 12; 188 6; 189 10; 190 34; 
 191 55; 192 50; 193 17; 194 5; 195 3; 
 196 1; 197 1; 198 0; 199 2; 200 0; 
 201 0; 202 3; 203 28; 204 15; 205 15; 
 206 38; 207 181; 208 44; 209 12; 210 2; 
 211 1; 212 0; 213 0; 215 0; 216 1; 
 217 5; 218 22; 219 139; 220 31; 221 14; 
 222 3; 223 1; 224 0; 226 0; 227 0; 
 228 0; 230 0; 231 1; 232 6; 233 4; 
 234 1; 235 1; 236 4; 237 2; 238 0; 
 239 0; 243 0; 244 0; 245 0; 246 0; 
 247 1; 248 5; 249 2; 250 2; 251 1; 
 252 1; 253 2; 254 0; 255 0; 257 0; 
 258 0; 259 1; 260 0; 261 3; 262 1; 
 263 3; 264 7; 265 2; 266 1; 267 0; 
 268 0; 269 0; 270 0; 271 0; 272 0; 
 273 0; 274 1; 275 3; 276 1; 277 2; 
 278 1; 279 1; 280 2; 281 2; 282 6; 
 283 1; 284 0; 285 0; 286 0; 287 0; 
 288 0; 289 6; 290 4; 291 66; 292 14; 
 293 5; 294 1; 295 0; 297 0; 298 0; 
 299 0; 300 0; 301 0; 302 1; 303 3; 
 304 20; 305 1000; 306 339; 307 78; 308 17; 
 309 4; 310 4; 311 1; 312 1; 313 0; 
 314 0; 315 0; 316 0; 317 1; 318 10; 
 319 5; 320 1; 322 0; 323 0; 324 0; 
 325 0; 326 1; 327 0; 328 0; 329 0; 
 330 0; 331 0; 332 1; 333 15; 334 253; 
 335 47; 336 13; 337 2; 338 0; 339 0; 
 340 1; 341 1; 342 0; 343 1; 344 11; 
 345 3; 346 4; 347 0; 352 0; 353 0; 
 354 1; 355 1; 356 0; 357 0; 358 0; 
 359 0; 360 0; 361 0; 365 0; 367 0; 
 368 0; 369 0; 370 0; 371 0; 372 0; 
 373 0; 374 0; 375 0; 376 0; 379 0; 
 382 0; 385 0; 386 0; 387 0; 388 0; 
 389 0; 390 1; 391 1; 392 0; 394 0; 
 395 0; 398 0; 399 0; 401 0; 402 0; 
 403 0; 404 0; 405 0; 406 1; 407 2; 
 408 5; 409 1; 410 1; 411 0; 413 0; 
 415 0; 416 0; 417 1; 418 13; 419 10; 
 420 4; 421 0; 423 0; 424 0; 425 0; 
 426 0; 427 0; 429 0; 431 0; 432 0; 
 433 1; 434 11; 435 10; 436 43; 437 14; 
 438 5; 439 1; 440 0; 441 0; 443 0; 
 444 0; 445 0; 449 0; 450 1; 451 10; 
 452 3; 453 1; 454 0; 455 0; 456 0; 
 457 0; 458 0; 459 0; 460 0; 462 0; 
 463 0; 464 0; 466 0; 467 0; 469 0; 
 470 0; 471 0; 474 0; 475 0; 476 0; 
 477 0; 478 0; 479 0; 480 0; 481 0; 
 482 0; 485 0; 486 0; 488 0; 490 0; 
 491 0; 492 0; 494 0; 495 0; 496 1; 
 497 0; 498 0; 501 0; 502 0; 504 0; 
 506 0; 510 0; 511 0; 513 0; 514 0; 
 519 0; 520 0; 521 0; 522 0; 524 0; 
 528 0; 532 0; 533 0; 535 0; 536 0; 
 538 0; 542 0; 543 0; 551 0; 552 0; 
 554 0; 556 0; 557 0; 562 0; 563 0; 
 567 0; 568 0; 571 0; 573 0; 575 0; 
 577 0; 578 0; 579 0; 582 0; 586 0; 
 588 0; 589 0; 591 0; 592 0; 593 0; 
 594 0; 595 0; 596 0; 597 0; 598 0; 

Name: M000000_A223015-101-xxx_NA_783043,62_PRED_MDN35_FAME_D223156
Synon: MST N: D223156
Synon: RI: 783043,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A223015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A223015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cb038804-049b-4b05-ac2f-158489db5e65.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1936
Num Peaks: 66
 70 4; 71 12; 72 24; 76 8; 77 8; 
 79 3; 81 25; 82 31; 83 5; 84 23; 
 85 14; 87 3; 89 36; 99 9; 101 83; 
 102 4; 103 138; 104 6; 105 2; 111 4; 
 112 6; 113 6; 115 12; 116 45; 117 133; 
 118 11; 119 10; 124 10; 127 4; 129 163; 
 130 18; 131 42; 132 11; 133 87; 134 6; 
 140 2; 143 35; 145 11; 154 21; 155 10; 
 156 23; 157 17; 159 2; 169 14; 170 2; 
 175 5; 189 65; 190 11; 191 42; 200 75; 
 201 8; 202 4; 203 18; 204 1000; 205 191; 
 206 81; 207 8; 213 8; 215 2; 217 196; 
 218 51; 219 19; 221 3; 231 8; 243 7; 
 286 3; 

Name: M000000_A224001-101-xxx_NA_783100,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 783100,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A224001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A224001-101-xxx_
Synon: MST SEL MASS: 174|202|361|273|130
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7cdc4c28-d79a-4d6f-b39a-cca1afa61d1e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1940
Num Peaks: 116
 86 267; 88 5; 100 128; 101 10; 102 26; 
 104 1; 115 8; 130 38; 144 16; 146 2; 
 154 1; 156 1; 158 12; 159 3; 160 5; 
 170 5; 172 17; 173 12; 174 1000; 175 175; 
 176 73; 177 7; 178 1; 179 13; 180 1; 
 184 4; 186 12; 198 1; 200 10; 202 35; 
 203 15; 204 33; 214 5; 215 4; 216 2; 
 217 7; 218 3; 245 2; 246 4; 247 1; 
 251 1; 271 1; 272 1; 273 27; 274 7; 
 275 4; 277 1; 287 7; 288 3; 289 1; 
 294 1; 304 1; 310 1; 314 1; 348 1; 
 349 1; 351 2; 355 1; 361 13; 362 6; 
 363 3; 367 1; 370 1; 371 2; 376 6; 
 377 3; 378 2; 379 1; 383 1; 384 1; 
 385 1; 386 1; 397 1; 398 1; 402 1; 
 408 1; 412 1; 416 1; 420 1; 429 1; 
 444 2; 445 1; 451 1; 458 1; 459 1; 
 463 2; 464 1; 467 1; 468 2; 473 1; 
 474 1; 475 1; 479 1; 480 2; 483 1; 
 497 1; 500 1; 503 1; 504 1; 507 1; 
 508 1; 511 1; 512 1; 522 1; 527 1; 
 529 1; 533 1; 537 1; 543 1; 546 1; 
 551 1; 552 1; 555 1; 558 1; 567 1; 
 570 1; 

Name: M000000_A224002-101-xxx_NA_781276,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 781276,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A224002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A224002-101-xxx_
Synon: MST SEL MASS: 373|174|307|84|547
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/750c88fd-5c9a-42bc-abfb-4bbc9abff810.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1941
Num Peaks: 42
 84 888; 89 158; 103 1000; 117 514; 133 201; 
 142 109; 144 69; 157 96; 173 73; 174 131; 
 189 104; 191 73; 202 165; 204 112; 205 452; 
 206 91; 217 528; 218 95; 219 43; 229 45; 
 257 117; 271 57; 277 57; 307 89; 319 83; 
 342 59; 343 57; 367 40; 371 32; 373 245; 
 374 79; 403 105; 404 52; 457 87; 458 38; 
 461 46; 547 222; 548 119; 549 52; 551 140; 
 552 64; 553 32; 

Name: M000000_A224006-101-xxx_NA_788263,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 788263,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A224006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A224006-101-xxx_
Synon: MST SEL MASS: 315|299|160|217|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f18fd6d8-8f45-4365-9e4a-692e0fe8eab7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1942
Num Peaks: 65
 71 104; 72 4; 77 83; 79 237; 80 4; 
 83 29; 84 17; 89 129; 93 37; 100 62; 
 101 46; 102 25; 103 100; 105 8; 107 4; 
 113 8; 119 17; 129 602; 130 71; 131 58; 
 132 4; 133 220; 134 8; 143 8; 157 129; 
 158 62; 159 17; 160 249; 161 33; 170 25; 
 191 25; 198 12; 201 25; 206 4; 207 41; 
 210 4; 211 91; 214 4; 215 37; 216 12; 
 217 311; 218 4; 229 58; 230 8; 231 33; 
 246 12; 259 4; 269 8; 286 4; 299 456; 
 300 62; 301 29; 315 1000; 316 199; 317 129; 
 318 8; 319 87; 320 25; 324 17; 341 4; 
 351 12; 369 4; 387 8; 388 25; 495 8; 

Name: M000168_A224007-101-xxx_NA_785522,56_PRED_MDN35_FAME_Mannose-1-phosphate (6TMS)
Synon: MST N: Mannose-1-phosphate (6TMS)
Synon: RI: 785522,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A224007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A224007-101-xxx_
Synon: MST SEL MASS: 315|361|450|587|204
Synon: METB: M000168_L-_rare
Synon: METB N: alpha anomer - Phosphoric acid mono-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl) ester
Synon: METB N: D-mannopyranose 1-(dihydrogen phosphate)
Synon: METB N: D-mannose 1-phosphate
Synon: METB N: D-mannose 1-phosphates
Synon: METB N: Mannose 1-phosphate
Synon: METB N: Mannose-1-phosphate
Synon: METB KEGG: C00103
Synon: METB MAPMAN: Mannose-1-P
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2?,3-,4+,5+,6?/m0/s1
Synon: METB InChIKey: HXXFSFRBOHSIMQ-MABNUZFQSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000168_DL-_correct
Synon: METB N: alpha anomer - Phosphoric acid mono-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl) ester
Synon: METB N: D-mannopyranose 1-(dihydrogen phosphate)
Synon: METB N: D-mannose 1-phosphate
Synon: METB N: D-mannose 1-phosphates
Synon: METB N: Mannose 1-phosphate
Synon: METB N: Mannose-1-phosphate
Synon: METB KEGG: C00103
Synon: METB MAPMAN: Mannose-1-P
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)
Synon: METB InChIKey: HXXFSFRBOHSIMQ-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000168_D-_preferred
Synon: METB N: alpha anomer - Phosphoric acid mono-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl) ester
Synon: METB N: D-mannopyranose 1-(dihydrogen phosphate)
Synon: METB N: D-mannose 1-phosphate
Synon: METB N: D-mannose 1-phosphates
Synon: METB N: Mannose 1-phosphate
Synon: METB N: Mannose-1-phosphate
Synon: METB KEGG: C00103
Synon: METB MAPMAN: Mannose-1-P
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1
Synon: METB InChIKey: HXXFSFRBOHSIMQ-QTVWNMPRSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c4228080-b139-44b0-9865-08e65b3abae5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H61O9PSi6
MW: 693,223
CAS#: 55520-81-5
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1943
Num Peaks: 202
 70 13; 71 17; 72 70; 76 31; 77 52; 
 78 4; 79 13; 81 83; 82 4; 83 13; 
 84 4; 85 31; 86 4; 87 31; 88 9; 
 89 57; 90 4; 91 9; 95 4; 97 13; 
 98 4; 99 31; 100 4; 101 114; 102 17; 
 103 279; 104 31; 105 31; 106 4; 107 9; 
 109 26; 111 26; 112 4; 113 39; 114 4; 
 115 61; 116 61; 117 122; 118 13; 119 44; 
 120 4; 121 13; 123 4; 125 4; 127 22; 
 128 4; 129 301; 130 39; 131 118; 132 4; 
 133 341; 134 48; 135 74; 136 9; 137 26; 
 139 9; 141 13; 142 26; 143 92; 144 17; 
 145 17; 146 4; 150 13; 151 31; 152 4; 
 153 13; 154 4; 155 52; 156 9; 157 35; 
 158 4; 159 17; 161 22; 162 4; 163 22; 
 164 4; 165 9; 167 13; 169 96; 170 22; 
 171 22; 172 4; 173 9; 174 4; 175 9; 
 177 22; 178 4; 179 9; 181 35; 182 4; 
 183 35; 184 4; 185 4; 187 4; 189 100; 
 190 22; 191 153; 192 26; 193 52; 194 9; 
 195 22; 196 4; 197 9; 198 4; 199 9; 
 201 4; 203 26; 204 332; 205 83; 206 31; 
 207 57; 208 13; 209 13; 210 4; 211 170; 
 212 26; 213 13; 215 13; 216 4; 217 1000; 
 218 258; 219 105; 220 17; 221 26; 222 4; 
 223 4; 225 61; 226 13; 227 48; 228 9; 
 229 13; 230 9; 231 17; 232 118; 233 35; 
 234 13; 241 4; 242 9; 243 87; 244 17; 
 245 26; 246 4; 255 9; 257 52; 258 9; 
 259 13; 260 4; 269 4; 270 22; 271 66; 
 272 17; 273 13; 283 22; 284 4; 285 13; 
 286 4; 291 9; 298 13; 299 406; 300 109; 
 301 61; 302 9; 303 4; 305 31; 306 9; 
 307 4; 313 9; 314 66; 315 424; 316 118; 
 317 70; 318 17; 319 13; 320 4; 328 4; 
 331 9; 332 9; 333 31; 334 9; 335 4; 
 343 17; 344 4; 345 13; 346 4; 347 4; 
 357 9; 360 4; 361 44; 362 17; 363 9; 
 373 9; 387 17; 388 9; 389 17; 390 4; 
 435 4; 449 4; 450 61; 451 31; 452 13; 
 453 4; 587 4; 

Name: M001061_A224008-101-xxx_NA_793660,44_TRUE_MDN35_FAME_Tyrosine, 3-nitro- (3TMS)
Synon: MST N: Tyrosine, 3-nitro- (3TMS)
Synon: RI: 793660,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A224008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A224008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001061_L-_correct
Synon: METB N: (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid
Synon: METB N: 3-nitro-L-tyrosine
Synon: METB N: 3-Nitro-L-tyrosine
Synon: METB N: 3-nitrotyrosine
Synon: METB N: L-3-nitrotyrosine
Synon: METB N: Tyrosine, 3-nitro-
Synon: METB CAS: 621-44-3
Synon: METB InChI: InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1
Synon: METB InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e211e880-ffc0-4ea5-ac72-4ef35ddeb8c7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H34N2O5Si3
MW: 442,730
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1944
Num Peaks: 271
 70 15; 71 9; 72 42; 76 30; 77 74; 
 78 18; 79 12; 80 4; 81 4; 82 2; 
 83 4; 84 9; 85 9; 86 22; 87 9; 
 88 3; 89 16; 90 11; 91 31; 92 24; 
 93 8; 94 3; 95 3; 96 1; 98 2; 
 99 4; 100 393; 101 47; 102 25; 103 40; 
 104 25; 105 25; 106 7; 107 5; 108 3; 
 109 3; 110 1; 111 2; 112 1; 113 2; 
 114 1; 115 17; 116 6; 118 7; 119 14; 
 120 20; 121 7; 122 2; 123 2; 124 1; 
 125 1; 127 0; 128 3; 130 57; 131 30; 
 132 32; 133 74; 134 17; 135 21; 136 5; 
 137 3; 138 1; 139 2; 141 1; 142 1; 
 143 2; 144 5; 145 15; 146 16; 150 12; 
 151 6; 152 3; 153 2; 154 1; 155 1; 
 156 1; 157 1; 158 5; 159 6; 160 8; 
 161 10; 162 17; 163 39; 164 11; 165 17; 
 166 4; 167 2; 168 1; 169 1; 170 1; 
 171 1; 172 3; 173 2; 174 12; 175 7; 
 176 6; 177 17; 178 10; 179 25; 180 14; 
 181 7; 182 3; 183 1; 184 0; 186 1; 
 188 3; 189 4; 190 29; 191 11; 192 10; 
 193 10; 194 7; 195 4; 196 2; 197 1; 
 198 1; 200 0; 202 2; 203 13; 204 6; 
 205 11; 206 9; 207 10; 208 5; 209 3; 
 210 15; 211 3; 212 1; 213 1; 214 0; 
 215 0; 216 1; 217 5; 218 1000; 219 201; 
 220 89; 221 14; 222 4; 223 1; 224 10; 
 225 3; 226 1; 227 1; 231 0; 232 0; 
 233 1; 234 1; 235 1; 236 3; 237 7; 
 238 3; 239 1; 240 1; 246 1; 247 1; 
 248 2; 249 1; 250 2; 251 1; 252 3; 
 253 2; 254 0; 255 0; 256 0; 262 1; 
 263 1; 264 5; 265 2; 266 2; 267 1; 
 268 0; 275 0; 276 1; 277 1; 278 3; 
 279 3; 280 8; 281 3; 282 2; 283 0; 
 285 0; 287 0; 288 0; 289 0; 290 1; 
 291 1; 292 1; 293 1; 294 1; 295 0; 
 296 0; 297 1; 298 0; 299 1; 300 0; 
 301 0; 302 0; 303 0; 304 0; 307 1; 
 308 1; 309 2; 310 4; 311 1; 312 1; 
 313 1; 314 0; 316 0; 318 0; 321 0; 
 322 0; 323 1; 324 2; 325 72; 326 19; 
 327 7; 328 2; 330 0; 332 0; 333 0; 
 335 0; 336 0; 337 4; 338 2; 339 1; 
 340 0; 345 0; 346 0; 348 0; 350 0; 
 351 0; 353 0; 354 0; 362 0; 364 0; 
 365 0; 366 0; 380 0; 381 0; 382 0; 
 385 0; 397 0; 398 1; 399 11; 400 6; 
 401 3; 402 1; 404 0; 405 0; 409 0; 
 410 0; 411 0; 412 0; 413 1; 414 0; 
 415 0; 418 0; 419 0; 421 0; 426 1; 
 427 9; 428 4; 429 2; 430 1; 431 0; 
 487 0; 518 0; 523 0; 529 0; 569 0; 
 598 0; 

Name: M001060_A224009-101-xxx_NA_793121,31_TRUE_MDN35_FAME_Tyrosine, 3-iodo- (3TMS)
Synon: MST N: Tyrosine, 3-iodo- (3TMS)
Synon: RI: 793121,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A224009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A224009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001060_NA_correct
Synon: METB N: (2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
Synon: METB N: 3-iodo-L-tyrosine
Synon: METB N: 3-IODO-TYROSINE
Synon: METB N: MIT
Synon: METB N: Tyrosine, 3-iodo-
Synon: METB KEGG: C02515
Synon: METB InChI: InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
Synon: METB InChIKey: UQTZMGFTRHFAAM-ZETCQYMHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9f6880c1-7fda-4f65-9230-e951adebf74f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H34INO3Si3
MW: 523,629
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1945
Num Peaks: 387
 70 9; 71 7; 72 38; 76 13; 77 26; 
 78 11; 79 6; 80 1; 81 2; 82 1; 
 83 5; 84 6; 85 6; 86 21; 87 7; 
 88 3; 89 16; 90 5; 91 13; 92 2; 
 93 3; 94 1; 95 2; 96 1; 97 1; 
 98 2; 99 2; 100 365; 101 49; 102 23; 
 103 31; 104 14; 105 17; 106 3; 107 4; 
 108 1; 109 2; 110 1; 111 1; 112 1; 
 113 1; 114 1; 115 17; 116 6; 117 20; 
 118 6; 119 9; 120 2; 121 3; 122 1; 
 123 1; 124 0; 125 0; 126 0; 127 22; 
 128 21; 129 3; 130 45; 131 30; 132 43; 
 133 42; 134 10; 135 11; 136 2; 137 2; 
 138 0; 139 0; 140 0; 141 1; 142 1; 
 143 2; 144 5; 145 11; 146 11; 150 5; 
 151 3; 152 1; 153 1; 154 0; 155 2; 
 156 1; 157 4; 158 5; 159 8; 160 11; 
 161 12; 162 9; 163 69; 164 17; 165 12; 
 166 2; 167 1; 168 0; 169 1; 170 2; 
 171 4; 172 4; 173 3; 174 10; 175 5; 
 176 7; 177 18; 178 4; 179 12; 180 9; 
 181 2; 182 1; 183 0; 184 1; 185 19; 
 186 2; 187 2; 188 3; 189 3; 190 9; 
 191 15; 192 4; 193 3; 194 1; 195 1; 
 196 1; 197 0; 198 0; 199 1; 200 0; 
 201 0; 202 2; 203 9; 204 3; 205 3; 
 206 2; 207 2; 208 1; 209 1; 210 0; 
 211 0; 212 0; 213 0; 214 0; 215 0; 
 216 2; 217 5; 218 1000; 219 208; 220 96; 
 221 15; 222 3; 223 1; 224 0; 225 0; 
 226 0; 227 0; 228 0; 230 0; 231 0; 
 232 1; 233 1; 234 1; 235 1; 236 2; 
 237 3; 238 1; 239 0; 240 0; 241 0; 
 242 0; 243 0; 244 0; 245 0; 246 1; 
 247 1; 248 5; 249 2; 250 3; 251 1; 
 252 1; 253 0; 254 0; 255 0; 259 1; 
 260 0; 261 0; 262 1; 263 2; 264 6; 
 265 3; 266 1; 267 0; 268 0; 269 0; 
 272 0; 274 0; 275 1; 276 1; 277 1; 
 278 4; 279 7; 280 4; 281 1; 282 1; 
 283 0; 284 0; 285 0; 286 0; 287 0; 
 288 0; 289 2; 290 1; 291 3; 292 1; 
 293 1; 294 0; 295 0; 296 0; 297 0; 
 298 0; 299 0; 300 0; 301 0; 302 0; 
 303 1; 304 1; 305 29; 306 6; 307 2; 
 308 1; 309 0; 310 0; 311 0; 312 0; 
 313 0; 314 0; 315 0; 316 0; 317 1; 
 318 15; 319 3; 320 1; 321 0; 324 0; 
 325 0; 326 0; 327 0; 328 0; 329 0; 
 330 0; 331 0; 332 0; 333 3; 334 1; 
 335 0; 336 0; 338 0; 339 0; 341 0; 
 342 0; 343 0; 344 1; 345 0; 346 0; 
 347 0; 348 0; 349 1; 350 0; 351 0; 
 352 0; 353 1; 354 3; 355 1; 356 0; 
 357 0; 358 0; 359 0; 360 0; 361 0; 
 362 0; 363 0; 364 0; 365 0; 366 0; 
 367 0; 368 0; 369 0; 374 0; 375 0; 
 376 0; 377 0; 378 0; 379 0; 380 0; 
 381 0; 382 0; 383 0; 384 0; 389 0; 
 390 1; 391 3; 392 1; 393 0; 394 0; 
 395 0; 396 0; 397 0; 398 0; 400 0; 
 401 0; 402 0; 403 0; 404 1; 405 7; 
 406 59; 407 17; 408 6; 409 1; 410 0; 
 411 0; 412 0; 413 0; 414 0; 415 0; 
 416 0; 417 0; 418 2; 419 1; 420 1; 
 421 0; 422 0; 428 0; 430 0; 431 0; 
 432 0; 433 0; 434 0; 435 0; 436 0; 
 437 0; 449 0; 450 0; 451 0; 452 0; 
 455 0; 464 0; 466 0; 467 0; 470 0; 
 471 0; 474 0; 477 0; 478 0; 479 2; 
 480 13; 481 7; 482 3; 483 1; 484 0; 
 485 0; 486 0; 487 0; 488 0; 489 0; 
 490 0; 491 0; 492 0; 493 0; 494 0; 
 495 0; 496 0; 497 0; 498 0; 500 0; 
 501 0; 502 0; 504 0; 505 0; 506 0; 
 507 1; 508 7; 509 3; 510 1; 511 0; 
 512 0; 513 0; 514 0; 523 0; 524 0; 
 532 0; 571 0; 

Name: M000000_A224010-101-xxx_NA_784230,62_PRED_MDN35_FAME_Palmitic-acid-amide_1TMS
Synon: MST N: Palmitic-acid-amide_1TMS
Synon: RI: 784230,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A224010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A224010-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/eba955d6-b04b-4985-be4a-c1dd893d2dd9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1946
Num Peaks: 152
 70 71; 71 61; 72 37; 76 40; 77 25; 
 78 2; 79 15; 80 9; 81 22; 82 71; 
 83 79; 84 37; 85 36; 86 9; 87 3; 
 88 2; 89 10; 90 10; 91 18; 92 3; 
 93 16; 94 10; 95 17; 96 103; 97 136; 
 98 32; 99 16; 100 42; 101 7; 102 5; 
 103 2; 104 1; 105 2; 106 1; 107 6; 
 108 6; 109 6; 110 88; 111 49; 112 15; 
 113 9; 114 7; 115 60; 116 350; 117 38; 
 118 14; 119 1; 120 1; 121 4; 122 7; 
 123 4; 124 56; 125 18; 126 13; 128 132; 
 129 26; 131 1000; 132 114; 133 42; 134 4; 
 135 3; 136 5; 137 2; 138 37; 139 10; 
 140 10; 141 4; 142 26; 143 5; 144 185; 
 145 34; 146 10; 150 3; 151 1; 152 27; 
 153 7; 154 8; 155 2; 156 10; 157 3; 
 158 32; 159 6; 160 1; 164 1; 166 21; 
 167 5; 168 6; 169 2; 170 12; 171 2; 
 172 10; 173 7; 174 1; 178 1; 180 24; 
 181 4; 182 4; 184 10; 185 1; 186 20; 
 187 5; 188 1; 192 1; 194 28; 195 5; 
 196 5; 198 9; 199 1; 200 19; 201 4; 
 203 1; 208 22; 209 4; 210 1; 212 10; 
 213 1; 214 7; 215 1; 222 4; 226 11; 
 227 1; 228 6; 229 2; 236 1; 238 1; 
 240 6; 241 1; 242 7; 243 1; 252 2; 
 254 4; 256 5; 257 1; 268 3; 270 3; 
 271 1; 282 3; 284 10; 285 2; 296 1; 
 298 7; 299 1; 310 8; 311 2; 312 250; 
 313 65; 314 16; 315 2; 326 9; 327 23; 
 328 7; 329 1; 

Name: M000000_A224011-101-xxx_NA_787480,31_PRED_MDN35_FAME_Unknown#sst-cgl-107
Synon: MST N: Unknown#sst-cgl-107
Synon: RI: 787480,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A224011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A224011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c3eb69df-d986-41d8-94f3-4664481bb763.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1947
Num Peaks: 180
 77 8; 80 6; 81 17; 83 8; 85 6; 
 87 6; 88 17; 89 17; 96 4; 97 6; 
 99 23; 101 23; 102 15; 103 125; 105 13; 
 109 13; 111 11; 113 19; 114 11; 115 15; 
 116 11; 117 34; 119 8; 125 8; 127 28; 
 129 212; 130 19; 131 70; 132 4; 133 110; 
 134 21; 135 13; 136 6; 137 6; 138 4; 
 140 47; 141 45; 142 42; 143 89; 144 8; 
 145 55; 150 13; 151 11; 153 8; 154 4; 
 155 21; 156 21; 157 62; 158 21; 159 11; 
 163 8; 166 2; 167 8; 168 6; 169 30; 
 170 8; 171 13; 174 6; 175 8; 177 53; 
 178 6; 181 13; 182 6; 184 4; 185 6; 
 189 11; 191 72; 193 15; 195 25; 199 15; 
 202 6; 203 11; 207 42; 211 146; 212 15; 
 213 11; 215 389; 216 76; 221 19; 224 4; 
 227 68; 228 13; 229 59; 230 416; 231 115; 
 232 42; 233 13; 240 11; 243 42; 247 8; 
 248 6; 253 6; 255 17; 257 76; 258 19; 
 259 13; 260 4; 267 4; 269 32; 270 15; 
 271 178; 272 38; 273 47; 274 6; 275 28; 
 277 6; 282 2; 283 19; 285 17; 287 11; 
 292 4; 293 21; 294 8; 296 4; 299 586; 
 300 134; 302 8; 303 6; 305 28; 306 6; 
 307 4; 312 2; 314 21; 315 1000; 316 221; 
 317 144; 318 21; 319 11; 331 11; 334 2; 
 341 6; 343 34; 344 11; 345 32; 346 19; 
 347 17; 349 4; 352 2; 353 2; 356 13; 
 358 6; 361 17; 362 4; 363 6; 369 13; 
 370 6; 371 4; 377 2; 378 4; 379 2; 
 380 2; 381 4; 382 2; 383 6; 384 2; 
 387 200; 388 74; 389 51; 390 17; 392 2; 
 397 2; 409 8; 413 2; 419 2; 422 2; 
 431 2; 455 4; 472 4; 476 2; 480 2; 
 484 2; 499 2; 503 2; 515 2; 524 2; 
 529 2; 538 2; 542 2; 547 2; 560 2; 

Name: M001229_A224014-101-xxx_NA_788639,56_PRED_MDN35_FAME_Glycylglycylglycine (5TMS)
Synon: MST N: Glycylglycylglycine (5TMS)
Synon: RI: 788639,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A224014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A224014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001229_NA_correct
Synon: METB N: Glycylglycylglycine
Synon: METB N: Glycyl-glycyl-glycine
Synon: METB N: Gly-Gly-Gly
Synon: METB N: Triglycine
Synon: METB InChI: InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)
Synon: METB InChIKey: XKUKSGPZAADMRA-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7a0c78ff-d87b-4890-913b-e8b0980c6f55.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1950
Num Peaks: 290
 70 27; 71 14; 72 59; 76 50; 77 42; 
 78 8; 79 15; 81 2; 82 6; 83 6; 
 84 24; 85 12; 86 427; 87 45; 88 19; 
 89 5; 90 0; 91 2; 92 1; 95 0; 
 96 4; 97 6; 98 11; 99 9; 100 238; 
 101 60; 102 57; 103 22; 104 6; 105 1; 
 108 2; 109 2; 110 0; 111 0; 112 4; 
 113 8; 114 12; 115 13; 116 57; 118 3; 
 119 5; 120 3; 121 2; 122 0; 126 0; 
 127 2; 128 25; 130 55; 131 45; 133 63; 
 134 6; 135 5; 136 1; 140 2; 141 11; 
 142 22; 143 15; 144 19; 146 19; 150 1; 
 151 0; 152 0; 153 2; 154 0; 155 3; 
 156 2; 157 11; 158 23; 159 8; 160 17; 
 161 9; 162 1; 163 0; 166 0; 167 27; 
 168 2; 169 0; 170 2; 171 18; 172 72; 
 173 15; 174 1000; 175 185; 176 83; 177 7; 
 178 2; 179 0; 180 0; 181 1; 184 1; 
 185 20; 186 5; 187 10; 188 18; 189 5; 
 190 4; 191 3; 194 0; 197 1; 199 1; 
 200 3; 201 3; 202 3; 203 14; 204 10; 
 205 4; 206 2; 207 2; 209 1; 211 1; 
 212 0; 213 11; 214 5; 215 15; 216 5; 
 217 3; 218 23; 219 8; 220 2; 221 5; 
 224 0; 227 0; 228 1; 229 18; 230 5; 
 231 3; 232 1; 233 1; 234 1; 235 1; 
 236 1; 241 1; 242 3; 243 6; 244 4; 
 245 2; 246 8; 247 2; 248 72; 249 19; 
 250 7; 251 0; 255 2; 256 1; 257 0; 
 258 2; 259 3; 260 0; 261 1; 262 1; 
 267 1; 268 0; 269 0; 270 0; 271 4; 
 272 0; 273 12; 274 4; 275 3; 277 1; 
 280 1; 281 0; 282 0; 285 0; 287 4; 
 288 1; 289 1; 290 1; 291 5; 292 1; 
 293 0; 300 0; 301 2; 302 0; 303 1; 
 304 1; 305 0; 306 0; 307 0; 315 1; 
 316 1; 317 0; 318 1; 321 1; 322 0; 
 326 0; 328 0; 329 1; 330 34; 331 25; 
 332 13; 333 18; 334 4; 335 1; 337 0; 
 344 0; 345 0; 347 0; 348 0; 350 0; 
 352 0; 354 0; 359 1; 361 3; 362 1; 
 366 0; 367 0; 368 0; 369 4; 370 2; 
 371 0; 372 2; 373 2; 374 0; 375 10; 
 376 5; 377 1; 379 0; 382 0; 383 0; 
 384 0; 385 0; 386 0; 388 1; 389 0; 
 390 0; 393 0; 394 0; 397 0; 398 0; 
 401 0; 402 0; 411 0; 414 0; 415 0; 
 416 0; 418 0; 427 0; 428 0; 430 0; 
 432 1; 435 1; 436 1; 444 1; 445 1; 
 446 3; 447 11; 448 5; 449 0; 450 1; 
 454 0; 455 0; 456 0; 457 0; 461 0; 
 462 1; 463 0; 464 0; 469 0; 470 0; 
 473 0; 475 1; 488 1; 490 0; 496 0; 
 499 0; 502 0; 505 1; 509 0; 510 0; 
 529 0; 532 0; 533 4; 534 36; 535 27; 
 536 15; 537 5; 538 1; 539 0; 542 0; 
 544 0; 549 0; 550 1; 552 0; 560 1; 
 563 0; 564 0; 574 0; 576 0; 589 0; 

Name: M000010_A225001-101-xxx_NA_804373,25_TRUE_MDN35_FAME_Sinapic acid, trans- (2TMS)
Synon: MST N: Sinapic acid, trans- (2TMS)
Synon: RI: 804373,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A225001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A225001-101-xxx_
Synon: MST SEL MASS: 368|338|353|323|249
Synon: METB: M000010_E-_preferred
Synon: METB N: (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid
Synon: METB N: (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
Synon: METB N: 3 5-dimethoxy-4-hydroxycinnamic acid
Synon: METB N: 3,5-Dimethoxy-4-hydroxycinnamic acid
Synon: METB N: Cinnamic acid, 3,5-dimethoxy-4-hydroxy-
Synon: METB N: Prop-2-enoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-
Synon: METB N: sinapic acid
Synon: METB N: Sinapic acid
Synon: METB N: Sinapic acid, trans-
Synon: METB N: SINAPINATE
Synon: METB N: Sinapinic acid
Synon: METB CAS: 530-59-6
Synon: METB KEGG: C00482
Synon: METB MAPMAN: Sinapinate
Synon: METB InChI: InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
Synon: METB InChIKey: PCMORTLOPMLEFB-ONEGZZNKSA-N
Synon: METB CLASS: Acid (Phenylpropanoic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/92e6c3dd-c744-4209-bc47-b117e463fcfd.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C17H28O5Si2
MW: 368,573
CAS#: NA
Comment: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1951
Num Peaks: 196
 70 23; 71 36; 72 116; 76 175; 77 171; 
 78 37; 79 66; 80 11; 81 20; 82 9; 
 83 59; 84 12; 85 34; 86 9; 87 38; 
 88 43; 89 296; 90 49; 91 161; 92 71; 
 93 43; 95 26; 96 28; 97 14; 99 54; 
 100 8; 101 24; 102 51; 103 123; 104 59; 
 105 77; 106 20; 107 36; 109 22; 110 9; 
 111 17; 114 7; 115 96; 116 51; 117 115; 
 118 35; 119 162; 120 79; 121 40; 122 14; 
 123 13; 124 9; 125 12; 126 7; 127 12; 
 128 19; 129 51; 130 51; 131 74; 132 87; 
 133 123; 134 35; 135 126; 136 32; 137 30; 
 138 6; 139 12; 140 25; 141 10; 142 12; 
 143 27; 144 30; 145 63; 146 28; 150 32; 
 151 28; 152 11; 153 10; 154 46; 155 10; 
 157 7; 158 12; 159 32; 160 64; 161 139; 
 162 108; 163 86; 164 19; 165 22; 166 15; 
 167 14; 169 99; 170 17; 172 7; 173 35; 
 174 40; 175 172; 176 77; 177 211; 178 71; 
 179 47; 180 14; 187 17; 188 24; 189 50; 
 190 85; 191 118; 192 44; 193 44; 194 17; 
 195 13; 196 17; 197 6; 201 12; 202 11; 
 203 69; 204 58; 205 151; 206 105; 207 50; 
 208 18; 209 125; 210 27; 211 11; 216 9; 
 217 24; 218 147; 219 145; 220 141; 221 85; 
 222 85; 223 34; 224 10; 231 13; 232 21; 
 233 64; 234 66; 235 42; 236 20; 237 19; 
 238 6; 239 23; 240 7; 247 38; 248 76; 
 249 289; 250 76; 251 41; 252 16; 253 6; 
 261 10; 263 53; 264 37; 265 23; 266 16; 
 267 7; 277 15; 278 28; 279 302; 280 84; 
 281 39; 282 11; 293 32; 294 24; 295 33; 
 296 12; 307 13; 308 10; 309 61; 310 25; 
 311 10; 322 18; 323 348; 324 141; 325 52; 
 326 15; 331 14; 333 9; 336 10; 337 44; 
 338 1000; 339 333; 340 135; 341 32; 342 9; 
 345 6; 347 9; 349 7; 352 17; 353 503; 
 354 167; 355 64; 356 14; 361 8; 362 8; 
 363 8; 367 44; 368 822; 369 256; 370 102; 
 371 20; 

Name: M000485_A225002-101-xxx_NA_770496,62_PRED_MDN35_FAME_Octadecanoic acid (1TMS)
Synon: MST N: Octadecanoic acid (1TMS)
Synon: RI: 770496,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A225002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A225002-101-xxx_
Synon: MST SEL MASS: 341|356|117|129|145
Synon: METB: M000485_n-_preferred
Synon: METB N: 18:0
Synon: METB N: acide octadecanoique
Synon: METB N: acide stearique
Synon: METB N: C18:0
Synon: METB N: CH3-[CH2]16-COOH
Synon: METB N: n-octadecanoic acid
Synon: METB N: octadecanoic acid
Synon: METB N: Octadecanoic acid
Synon: METB N: Octadecanoic acid, n-
Synon: METB N: Octadecansaeure
Synon: METB N: octadecoic acid
Synon: METB N: Oktadekansaeure
Synon: METB N: stearic acid
Synon: METB N: Stearic acid
Synon: METB N: Stearinsaeure
Synon: METB CAS: 57-11-4
Synon: METB KEGG: C01530
Synon: METB MAPMAN: stearic acid
Synon: METB InChI: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
Synon: METB InChIKey: QIQXTHQIDYTFRH-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f634c736-39e8-4323-8155-fa3cc26ac9e3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H44O2Si
MW: 356,659
CAS#: NA
Comment: consensus spectrum of 19 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1952
Num Peaks: 140
 70 29; 71 56; 72 46; 76 64; 77 54; 
 78 4; 79 29; 80 5; 81 66; 82 12; 
 83 76; 84 30; 85 35; 86 11; 87 10; 
 88 6; 89 28; 90 4; 91 11; 92 2; 
 93 21; 94 3; 95 57; 96 10; 97 56; 
 98 45; 99 24; 100 4; 101 13; 102 4; 
 103 5; 105 25; 106 3; 107 11; 108 2; 
 109 18; 110 4; 111 26; 112 12; 113 5; 
 114 2; 115 9; 116 55; 117 1000; 118 94; 
 119 40; 120 2; 121 9; 122 2; 123 6; 
 124 2; 125 7; 126 3; 127 5; 128 4; 
 129 441; 130 56; 131 141; 132 415; 133 88; 
 134 21; 135 9; 136 2; 137 2; 138 1; 
 139 3; 140 3; 141 3; 142 2; 143 36; 
 144 5; 145 260; 146 34; 151 1; 153 3; 
 154 5; 155 4; 157 9; 158 2; 159 25; 
 160 4; 161 1; 163 2; 167 3; 168 2; 
 169 2; 171 20; 172 3; 173 7; 174 4; 
 181 2; 185 30; 186 5; 187 21; 188 6; 
 189 2; 199 7; 201 55; 202 9; 203 3; 
 210 2; 213 6; 214 1; 215 7; 216 2; 
 223 3; 227 8; 228 1; 229 4; 230 1; 
 241 8; 242 2; 243 8; 244 2; 255 5; 
 256 1; 257 14; 258 3; 269 2; 271 6; 
 272 2; 283 2; 285 2; 297 15; 298 4; 
 299 4; 300 1; 311 2; 313 16; 314 4; 
 315 1; 327 3; 340 8; 341 246; 342 71; 
 343 19; 344 3; 356 26; 357 9; 358 2; 

Name: M000000_A225003-101-xxx_NA_788695,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 788695,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A225003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A225003-101-xxx_
Synon: MST SEL MASS: 179|115|438|349|259
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4096305e-227b-4c61-950f-5e1837169053.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1953
Num Peaks: 33
 85 13; 99 15; 115 186; 116 28; 131 45; 
 133 68; 142 12; 159 30; 161 18; 163 33; 
 171 76; 172 12; 179 1000; 180 162; 181 44; 
 259 47; 290 6; 349 47; 350 13; 367 13; 
 379 19; 394 10; 395 29; 396 11; 397 10; 
 411 15; 423 20; 424 10; 437 22; 438 118; 
 439 52; 440 22; 513 11; 

Name: M000000_A225004-101-xxx_NA_788515,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 788515,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A225004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A225004-101-xxx_
Synon: MST SEL MASS: 204|217|293|371|461
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/96167685-f4d6-4991-9828-e777f85c9009.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1954
Num Peaks: 32
 103 274; 117 118; 129 124; 131 42; 133 128; 
 143 59; 155 31; 157 33; 189 51; 191 160; 
 204 1000; 205 253; 206 100; 207 31; 217 316; 
 218 69; 219 32; 221 46; 231 40; 265 28; 
 266 11; 267 20; 291 15; 293 74; 305 41; 
 306 29; 319 53; 320 15; 331 25; 345 19; 
 371 28; 461 24; 

Name: M000709_A225006-101-xxx_NA_716837,12_TRUE_MDN35_FAME_Glucoheptonic acid (7TMS)
Synon: MST N: Glucoheptonic acid (7TMS)
Synon: RI: 716837,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A225006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A225006-101-xxx_
Synon: MST SEL MASS: 333|292|217|423|305
Synon: METB: M000709_D-, alpha-_preferred
Synon: METB N: alpha-D-Glucoheptonic acid
Synon: METB N: alpha-D-Glucoheptonic acid sodium salt
Synon: METB N: D-Glycero-D-guloheptonic acid
Synon: METB N: D-Glycero-D-Guloheptonic acid
Synon: METB N: Glucoheptonic acid
Synon: METB N: Glucosemonocarboxylic acid
Synon: METB CAS: 10094-62-9
Synon: METB KEGG: C08132
Synon: METB InChI: InChI=1S/C7H14O8.Na.H2O/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;;/h2-6,8-13H,1H2,(H,14,15);;1H2
Synon: METB InChIKey: IOQLZVQKTDKIOZ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Heptonic)
Synon: METB: M000709_L-_rare
Synon: METB N: alpha-D-Glucoheptonic acid sodium salt
Synon: METB N: D-Glycero-D-guloheptonic acid
Synon: METB N: D-Glycero-D-Guloheptonic acid
Synon: METB N: Glucoheptonic acid
Synon: METB N: Glucosemonocarboxylic acid
Synon: METB InChI: InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3+,4-,5-,6-/m1/s1
Synon: METB InChIKey: KWMLJOLKUYYJFJ-AIECOIEWSA-N
Synon: METB CLASS: Acid (Heptonic)
Synon: METB: M000709_DL-_correct
Synon: METB N: alpha-D-Glucoheptonic acid sodium salt
Synon: METB N: D-Glycero-D-guloheptonic acid
Synon: METB N: D-Glycero-D-Guloheptonic acid
Synon: METB N: Glucoheptonic acid
Synon: METB N: Glucosemonocarboxylic acid
Synon: METB InChI: InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)
Synon: METB InChIKey: KWMLJOLKUYYJFJ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Heptonic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ab891930-9fe4-4138-a7f3-fb02d39908b4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C28H70O8Si7
MW: 731,450
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1955
Num Peaks: 245
 70 13; 71 13; 72 105; 76 21; 81 10; 
 83 38; 85 19; 86 6; 87 29; 88 18; 
 89 96; 90 8; 91 5; 93 4; 95 5; 
 96 2; 97 114; 98 9; 99 26; 100 6; 
 101 91; 102 126; 103 1000; 104 97; 105 47; 
 106 3; 109 7; 111 13; 112 3; 113 28; 
 114 5; 115 32; 116 36; 117 535; 118 56; 
 119 51; 120 6; 121 3; 123 3; 125 5; 
 126 3; 127 23; 128 5; 129 345; 130 89; 
 131 188; 132 29; 133 366; 134 51; 135 31; 
 136 4; 137 5; 139 3; 140 2; 141 16; 
 142 10; 143 271; 144 32; 145 32; 146 8; 
 150 26; 151 13; 153 7; 155 9; 156 6; 
 157 148; 158 19; 159 19; 160 4; 161 19; 
 162 4; 163 28; 164 6; 165 4; 167 8; 
 168 3; 169 80; 170 12; 171 58; 172 9; 
 173 14; 174 4; 175 46; 176 9; 177 16; 
 178 5; 179 3; 180 2; 181 10; 182 3; 
 183 8; 184 3; 185 7; 186 3; 187 8; 
 188 3; 189 358; 190 102; 191 501; 192 91; 
 193 45; 194 7; 195 4; 201 14; 202 7; 
 203 26; 204 265; 205 490; 206 107; 207 87; 
 208 15; 209 28; 210 5; 215 19; 216 7; 
 217 747; 218 156; 219 128; 220 25; 221 142; 
 222 33; 223 17; 224 4; 227 3; 229 69; 
 230 23; 231 57; 232 17; 233 11; 234 4; 
 235 4; 237 3; 239 14; 240 4; 241 8; 
 242 3; 243 18; 244 8; 245 37; 246 10; 
 247 7; 248 3; 249 4; 250 3; 251 3; 
 254 2; 255 14; 256 4; 257 19; 258 7; 
 259 82; 260 19; 261 12; 262 4; 263 7; 
 264 3; 265 16; 266 5; 267 4; 271 7; 
 273 9; 277 96; 278 41; 279 24; 280 8; 
 281 7; 285 9; 291 74; 292 370; 293 119; 
 294 54; 295 12; 299 8; 303 6; 304 11; 
 305 265; 306 89; 307 138; 308 37; 309 14; 
 317 9; 318 12; 319 168; 320 53; 321 40; 
 322 10; 323 4; 327 9; 328 5; 329 7; 
 330 6; 331 121; 332 56; 333 682; 334 211; 
 335 106; 336 23; 337 6; 343 12; 344 9; 
 345 87; 346 30; 347 18; 348 6; 351 4; 
 357 4; 371 40; 372 14; 373 10; 379 11; 
 380 6; 381 4; 393 16; 394 14; 395 10; 
 396 4; 401 3; 405 3; 406 11; 407 16; 
 408 9; 409 4; 419 10; 420 6; 421 28; 
 422 15; 423 65; 424 25; 425 12; 433 5; 
 434 10; 435 103; 436 45; 437 21; 438 8; 
 445 13; 446 7; 447 16; 448 8; 449 4; 
 461 10; 462 5; 536 10; 537 40; 538 24; 

Name: M000000_A225007-101-xxx_NA_787317,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 787317,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A225007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A225007-101-xxx_
Synon: MST SEL MASS: 188|174|299|357|445
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ca773b27-a792-4a31-a798-3879a3b2f549.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1956
Num Peaks: 38
 79 377; 86 167; 100 707; 101 251; 103 418; 
 114 418; 115 209; 116 126; 117 126; 129 293; 
 130 126; 131 209; 133 251; 155 126; 172 623; 
 174 707; 175 126; 188 1000; 189 167; 204 84; 
 207 126; 211 209; 217 126; 218 126; 267 84; 
 299 707; 300 167; 301 84; 315 251; 329 126; 
 338 126; 357 498; 358 126; 359 84; 368 84; 
 370 84; 445 167; 461 126; 

Name: M000870_A225011-101-xxx_NA_792031,56_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 792031,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A225011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A225011-101-xxx_
Synon: MST SEL MASS: 221|295|341|369|207
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/20406345-1ba8-4978-a096-018a41de37ad.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1957
Num Peaks: 57
 85 2; 87 12; 89 2; 96 2; 103 10; 
 117 25; 131 32; 132 5; 133 44; 134 2; 
 145 17; 163 5; 191 27; 193 7; 205 34; 
 206 2; 207 350; 208 64; 209 32; 221 1000; 
 222 224; 223 121; 224 10; 237 2; 249 7; 
 250 2; 251 2; 265 30; 266 5; 267 44; 
 268 7; 279 15; 281 224; 282 52; 283 32; 
 295 328; 296 94; 297 52; 298 7; 325 12; 
 326 2; 327 17; 328 5; 339 2; 341 37; 
 342 7; 343 2; 355 52; 356 12; 357 10; 
 369 150; 370 52; 371 32; 372 5; 401 7; 
 429 2; 443 2; 

Name: M000710_A225012-101-xxx_NA_700984,94_TRUE_MDN35_FAME_Glucoheptonic acid-1,4-lactone (5TMS)
Synon: MST N: Glucoheptonic acid-1,4-lactone (5TMS)
Synon: RI: 700984,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A225012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A225012-101-xxx_
Synon: MST SEL MASS: 217|231|205|305|435
Synon: METB: M000710_D-_preferred
Synon: METB N: Glucoheptonic acid-1,4-lactone
Synon: METB CAS: 79703-26-7
Synon: METB InChI: InChI=1S/C7H12O7/c8-1-2(9)3(10)6-4(11)5(12)7(13)14-6/h2-6,8-12H,1H2/t2-,3+,4+,5?,6-/m1/s1
Synon: METB InChIKey: VIVCRCODGMFTFY-JMARFVTJSA-N
Synon: METB CLASS: Acid (Heptonic, lactone)
Synon: METB: M000710_DL-_correct
Synon: METB N: Glucoheptonic acid-1,4-lactone
Synon: METB InChI: InChI=1S/C7H12O7/c8-1-2(9)3(10)6-4(11)5(12)7(13)14-6/h2-6,8-12H,1H2
Synon: METB InChIKey: VIVCRCODGMFTFY-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Heptonic, lactone)
Synon: METB: M000710_L-_rare
Synon: METB N: Glucoheptonic acid-1,4-lactone
Synon: METB InChI: InChI=1S/C7H12O7/c8-1-2(9)3(10)6-4(11)5(12)7(13)14-6/h2-6,8-12H,1H2/t2-,3+,4+,5-,6-/m1/s1
Synon: METB InChIKey: VIVCRCODGMFTFY-FPRJBGLDSA-N
Synon: METB CLASS: Acid (Heptonic, lactone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1621ed72-5c31-4270-85d4-e307e7ab8e12.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H52O7Si5
MW: 569,072
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1958
Num Peaks: 184
 85 21; 86 2; 87 24; 88 13; 89 100; 
 90 6; 91 5; 93 6; 94 2; 95 10; 
 97 17; 99 23; 100 3; 101 88; 102 42; 
 103 494; 104 48; 105 27; 107 2; 108 1; 
 109 14; 111 22; 112 2; 113 18; 114 2; 
 115 25; 116 40; 117 309; 118 35; 119 34; 
 120 3; 121 1; 123 4; 125 3; 126 2; 
 127 11; 128 5; 129 251; 130 40; 131 117; 
 132 17; 133 245; 134 33; 135 24; 137 3; 
 139 4; 141 12; 142 8; 143 194; 144 25; 
 145 25; 146 4; 150 10; 151 7; 152 1; 
 153 5; 154 1; 155 10; 156 6; 157 67; 
 158 8; 159 9; 161 8; 162 1; 163 9; 
 167 16; 168 4; 169 37; 170 4; 171 4; 
 173 6; 175 13; 176 2; 177 12; 178 1; 
 179 2; 180 2; 181 5; 183 8; 184 1; 
 185 6; 187 2; 189 84; 190 16; 191 67; 
 192 8; 193 12; 195 1; 199 1; 201 4; 
 202 3; 203 51; 204 97; 205 183; 206 36; 
 207 24; 208 2; 209 6; 213 7; 215 13; 
 216 11; 217 1000; 218 212; 219 92; 220 39; 
 221 31; 222 5; 223 3; 227 3; 229 3; 
 230 16; 231 97; 232 17; 233 8; 239 3; 
 241 4; 242 4; 243 18; 244 7; 245 29; 
 246 17; 247 6; 248 2; 255 20; 256 5; 
 257 15; 258 3; 259 11; 260 3; 261 1; 
 263 1; 265 3; 270 1; 271 12; 272 2; 
 277 5; 278 1; 279 1; 283 2; 285 6; 
 291 6; 292 27; 293 10; 294 3; 299 2; 
 303 1; 304 2; 305 60; 306 21; 307 14; 
 308 3; 317 2; 318 9; 319 11; 320 2; 
 321 6; 326 1; 327 2; 329 2; 330 1; 
 331 20; 332 8; 333 4; 334 4; 335 16; 
 336 5; 345 17; 346 6; 347 12; 348 4; 
 349 1; 352 1; 363 3; 364 1; 373 6; 
 374 1; 375 3; 389 1; 421 1; 433 1; 
 434 1; 435 7; 436 2; 439 1; 

Name: M000000_A225015-101-xxx_NA_788848,25_PRED_MDN35_FAME_Unknown#sst-cgl-108
Synon: MST N: Unknown#sst-cgl-108
Synon: RI: 788848,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A225015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A225015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/86c1a990-7c42-4070-8062-77ab7e0adf37.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1959
Num Peaks: 65
 78 8; 81 8; 89 9; 92 6; 99 10; 
 101 19; 103 74; 104 9; 111 6; 117 21; 
 119 10; 126 6; 129 164; 131 23; 133 53; 
 134 9; 142 11; 143 16; 163 7; 166 5; 
 169 27; 171 7; 189 20; 191 25; 205 21; 
 206 9; 217 1000; 218 204; 219 94; 220 18; 
 225 25; 257 28; 258 9; 276 4; 283 9; 
 288 5; 298 10; 299 210; 300 48; 301 26; 
 302 6; 303 9; 306 8; 308 4; 328 121; 
 329 38; 330 19; 335 4; 345 12; 357 13; 
 358 6; 373 46; 374 9; 375 9; 436 3; 
 437 18; 439 6; 444 5; 445 356; 446 123; 
 447 70; 448 12; 449 7; 519 3; 536 3; 

Name: M000000_A225016-101-xxx_NA_790608,5_PRED_MDN35_FAME_Unknown#sst-cgl-109
Synon: MST N: Unknown#sst-cgl-109
Synon: RI: 790608,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A225016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A225016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/237bad1b-65f9-4236-a54c-89c65a46e221.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1960
Num Peaks: 59
 72 45; 77 56; 79 48; 81 63; 82 124; 
 83 204; 94 40; 101 48; 103 360; 108 37; 
 115 42; 117 140; 121 40; 131 74; 133 265; 
 134 48; 137 45; 139 53; 153 48; 154 74; 
 155 397; 169 206; 171 61; 181 66; 193 71; 
 207 79; 211 844; 212 116; 213 79; 221 106; 
 225 79; 227 254; 229 53; 234 82; 243 624; 
 244 124; 245 90; 271 127; 272 34; 285 50; 
 293 103; 294 122; 295 42; 299 1000; 300 214; 
 301 93; 309 71; 315 540; 316 114; 317 74; 
 345 26; 347 19; 361 267; 362 103; 363 69; 
 365 19; 379 85; 397 37; 469 29; 

Name: M000000_A226001-101-xxx_NA_787758_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 787758
Synon: RI MDN35 FAME: PRED
Synon: MST: A226001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A226001-101-xxx_
Synon: MST SEL MASS: 373|174|307|84|547
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/53696cf6-5115-4a49-860d-6243615b2af7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1962
Num Peaks: 130
 70 92; 72 63; 76 15; 80 16; 82 51; 
 83 31; 84 1000; 85 75; 86 127; 88 16; 
 89 125; 90 14; 94 11; 96 10; 99 31; 
 100 82; 101 40; 102 36; 103 704; 104 65; 
 105 39; 108 10; 111 38; 112 14; 113 23; 
 114 31; 115 96; 116 137; 117 247; 118 29; 
 119 19; 123 14; 126 14; 127 10; 128 45; 
 129 115; 130 46; 131 77; 132 19; 133 165; 
 134 20; 135 19; 140 13; 141 19; 142 127; 
 143 69; 144 224; 145 39; 146 22; 153 10; 
 154 16; 155 13; 157 56; 158 41; 159 18; 
 161 18; 163 24; 167 13; 168 19; 169 10; 
 170 36; 171 20; 172 68; 173 54; 174 229; 
 175 45; 176 14; 183 27; 184 10; 186 41; 
 187 22; 188 17; 189 70; 190 16; 191 35; 
 198 10; 200 25; 201 36; 202 104; 203 26; 
 204 59; 205 119; 206 30; 207 16; 213 19; 
 214 20; 216 12; 217 276; 218 59; 219 23; 
 221 20; 225 40; 226 10; 232 10; 242 11; 
 243 7; 244 13; 256 15; 257 29; 258 13; 
 260 12; 268 11; 269 7; 270 9; 271 15; 
 277 17; 300 14; 307 26; 308 10; 330 23; 
 331 18; 332 7; 342 17; 343 13; 367 18; 
 372 10; 373 115; 374 55; 375 23; 376 7; 
 403 16; 404 10; 437 13; 457 16; 547 23; 
 548 21; 550 10; 551 27; 552 21; 553 7; 

Name: M000106_A226002-101-xxx_NA_724912,5_TRUE_MDN35_FAME_Spermidine (5TMS)
Synon: MST N: Spermidine (5TMS)
Synon: RI: 724912,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A226002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A226002-101-xxx_
Synon: MST SEL MASS: 174|144|156|116|490
Synon: METB: M000106_no_preferred
Synon: METB N: 1,5,10-triazadecane
Synon: METB N: 1,8-Diamino-4-azaoctane
Synon: METB N: 4-azaoctamethylenediamine
Synon: METB N: 4-azaoctane-1,8-diamine
Synon: METB N: Butane-1,4-diamine, N-(3-aminopropyl)-
Synon: METB N: N-(3-Aminopropyl)-1,4-butane-diamine
Synon: METB N: N-(3-Aminopropyl)-1,4-diaminobutane
Synon: METB N: N-(3-aminopropyl)butane-1,4-diamine
Synon: METB N: Spermidin
Synon: METB N: spermidine
Synon: METB N: Spermidine
Synon: METB CAS: 124-20-9
Synon: METB KEGG: C00315
Synon: METB MAPMAN: spermidine
Synon: METB InChI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
Synon: METB InChIKey: ATHGHQPFGPMSJY-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Poly)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dbd92e38-0ed4-488e-9d1e-90e162742389.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H59N3Si5
MW: 506,152
CAS#: NA
Comment: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1963
Num Peaks: 102
 70 29; 71 18; 72 54; 77 7; 82 18; 
 84 76; 85 29; 86 639; 87 77; 88 41; 
 89 4; 94 2; 96 13; 97 6; 98 27; 
 99 63; 100 338; 101 72; 102 94; 103 16; 
 104 5; 110 15; 111 4; 112 38; 113 22; 
 114 82; 115 147; 116 806; 117 133; 118 39; 
 119 5; 124 5; 126 56; 127 13; 128 110; 
 129 81; 130 158; 131 54; 132 34; 133 7; 
 134 4; 138 3; 140 33; 141 12; 142 184; 
 143 34; 144 1000; 145 141; 146 112; 154 73; 
 155 20; 156 423; 157 168; 158 58; 159 13; 
 160 342; 161 61; 162 30; 163 3; 168 11; 
 169 4; 170 180; 171 34; 172 267; 173 54; 
 174 679; 175 126; 176 58; 177 7; 182 6; 
 183 28; 184 14; 185 9; 186 70; 187 23; 
 188 20; 189 5; 198 7; 199 5; 200 43; 
 201 109; 202 28; 203 10; 204 3; 213 3; 
 214 65; 215 19; 216 15; 217 8; 227 3; 
 228 2; 229 7; 243 3; 303 20; 304 7; 
 317 13; 318 6; 344 11; 345 5; 490 13; 
 491 10; 492 6; 

Name: M000000_A226003-101-xxx_NA_789558,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 789558,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A226003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A226003-101-xxx_
Synon: MST SEL MASS: 206|296|133|426|336
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2f5a7cfb-6dd6-4264-a6b3-def55ee5b075.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1964
Num Peaks: 163
 76 49; 87 209; 88 14; 90 14; 94 11; 
 99 14; 102 16; 103 211; 104 141; 105 49; 
 106 22; 114 14; 115 33; 117 211; 119 11; 
 121 27; 125 35; 128 27; 130 46; 131 57; 
 132 54; 133 1000; 134 100; 138 11; 140 19; 
 142 11; 143 68; 145 19; 146 111; 151 16; 
 155 27; 161 24; 162 14; 163 201; 164 22; 
 165 11; 166 19; 168 14; 170 16; 172 16; 
 174 22; 176 11; 177 49; 178 125; 179 84; 
 181 19; 183 22; 184 14; 189 35; 190 46; 
 191 35; 192 46; 193 22; 194 14; 200 27; 
 201 30; 202 30; 203 19; 204 136; 205 106; 
 206 978; 207 271; 208 81; 209 14; 210 14; 
 212 24; 215 16; 216 22; 217 111; 218 51; 
 219 43; 220 30; 223 16; 225 11; 228 14; 
 229 11; 232 87; 234 163; 235 43; 236 27; 
 237 57; 239 14; 240 19; 241 11; 243 11; 
 244 11; 247 14; 248 22; 251 11; 252 19; 
 253 16; 254 19; 255 22; 256 19; 257 14; 
 265 27; 267 22; 270 14; 271 11; 273 19; 
 274 11; 275 22; 276 16; 277 14; 279 11; 
 280 38; 281 49; 282 11; 283 16; 292 11; 
 293 16; 294 27; 295 233; 296 417; 297 133; 
 298 30; 299 14; 307 24; 308 51; 311 11; 
 312 16; 313 14; 319 16; 320 19; 326 16; 
 330 16; 334 14; 335 16; 336 84; 337 30; 
 345 11; 361 22; 377 19; 379 11; 380 14; 
 387 11; 397 22; 398 11; 399 11; 400 14; 
 409 14; 416 22; 417 14; 423 11; 425 14; 
 426 46; 427 35; 428 30; 429 14; 432 11; 
 434 14; 435 11; 452 19; 454 11; 455 24; 
 457 11; 469 11; 478 14; 487 14; 522 11; 
 524 11; 529 11; 545 11; 

Name: M000000_A226004-101-xxx_NA_787523,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 787523,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A226004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A226004-101-xxx_
Synon: MST SEL MASS: 269|299|254|180|156
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/212268ff-6c10-47cc-93ab-62d331dbbe7e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1965
Num Peaks: 238
 70 8; 72 85; 76 92; 77 77; 78 8; 
 79 200; 80 108; 81 38; 82 69; 83 46; 
 84 54; 85 23; 86 31; 89 23; 90 15; 
 92 31; 93 8; 94 15; 95 8; 96 15; 
 98 46; 99 62; 100 31; 101 254; 102 15; 
 103 123; 104 8; 106 31; 107 15; 108 92; 
 109 8; 110 8; 111 31; 112 15; 113 200; 
 114 92; 115 62; 116 85; 118 8; 119 62; 
 120 8; 121 8; 122 8; 125 15; 126 38; 
 127 77; 128 215; 129 154; 130 31; 131 177; 
 132 92; 133 477; 134 92; 135 108; 136 23; 
 137 23; 138 8; 139 23; 140 23; 141 69; 
 142 77; 143 92; 144 15; 150 31; 151 31; 
 152 54; 153 31; 154 38; 155 54; 156 277; 
 157 115; 158 31; 160 15; 161 8; 163 15; 
 164 23; 165 23; 166 69; 167 15; 168 62; 
 169 31; 170 38; 171 15; 172 23; 177 15; 
 178 8; 179 115; 180 338; 181 123; 182 92; 
 183 31; 186 8; 188 31; 189 69; 190 15; 
 191 77; 192 23; 193 8; 194 23; 195 162; 
 196 62; 197 85; 198 31; 202 8; 204 238; 
 205 31; 206 31; 207 85; 208 31; 210 23; 
 211 454; 212 62; 213 54; 214 23; 215 15; 
 216 23; 217 108; 218 15; 219 8; 221 15; 
 223 8; 225 131; 226 38; 227 77; 228 62; 
 229 31; 230 92; 231 31; 232 8; 233 8; 
 236 23; 238 23; 239 8; 240 62; 241 23; 
 242 46; 243 262; 244 54; 245 77; 246 23; 
 247 15; 249 8; 252 23; 253 8; 254 546; 
 255 154; 256 108; 257 38; 259 8; 261 8; 
 262 8; 266 8; 267 8; 268 362; 269 900; 
 270 400; 271 131; 272 62; 273 23; 275 8; 
 285 31; 286 8; 287 46; 288 23; 290 8; 
 299 585; 300 177; 301 77; 302 23; 305 46; 
 306 15; 307 8; 313 15; 314 46; 315 1000; 
 316 277; 317 108; 318 15; 330 15; 344 62; 
 345 15; 346 31; 347 15; 354 15; 355 8; 
 358 8; 359 23; 360 23; 361 23; 362 8; 
 369 8; 373 15; 374 15; 375 8; 376 31; 
 379 8; 386 15; 387 31; 388 23; 389 15; 
 394 8; 395 8; 396 8; 398 8; 406 15; 
 422 15; 428 8; 434 38; 435 8; 436 8; 
 438 8; 440 8; 444 8; 452 15; 456 8; 
 460 8; 469 8; 470 8; 480 8; 481 8; 
 498 8; 510 8; 514 8; 545 8; 552 8; 
 555 8; 561 15; 562 8; 563 15; 564 15; 
 575 8; 577 8; 581 8; 586 38; 587 23; 
 589 8; 590 8; 591 8; 

Name: M000000_A226006-101-xxx_NA_788299_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 788299
Synon: RI MDN35 FAME: PRED
Synon: MST: A226006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A226006-101-xxx_
Synon: MST SEL MASS: 299|315|230|589|257
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/417c22c0-4211-4439-8f4e-15575715a354.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1966
Num Peaks: 35
 77 233; 79 1000; 83 310; 84 233; 100 465; 
 103 620; 117 310; 129 465; 131 233; 133 465; 
 135 233; 155 310; 156 155; 157 155; 171 310; 
 189 155; 191 310; 204 543; 205 310; 207 155; 
 211 155; 215 233; 217 845; 218 233; 221 155; 
 230 310; 257 233; 266 155; 267 155; 299 465; 
 315 620; 316 155; 319 155; 387 155; 589 155; 

Name: M000000_A226007-101-xxx_NA_791096,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 791096,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A226007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A226007-101-xxx_
Synon: MST SEL MASS: 159|161|286|288|111
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c5af9f2d-f415-4303-8891-412988bab823.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1967
Num Peaks: 41
 76 70; 77 20; 85 50; 87 20; 89 10; 
 93 20; 99 70; 101 20; 108 30; 109 10; 
 111 338; 112 40; 113 100; 114 20; 117 10; 
 127 40; 129 10; 131 118; 132 10; 133 40; 
 139 10; 143 10; 150 10; 151 20; 152 40; 
 159 1000; 160 50; 161 388; 162 20; 163 10; 
 175 20; 184 10; 186 30; 208 10; 222 10; 
 254 10; 286 178; 287 20; 288 128; 289 10; 
 290 20; 

Name: M001062_A226010-101-xxx_NA_773716_TRUE_MDN35_FAME_Glycyl-phenylalanine (4TMS)
Synon: MST N: Glycyl-phenylalanine (4TMS)
Synon: RI: 773716
Synon: RI MDN35 FAME: TRUE
Synon: MST: A226010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A226010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001062_L-_correct
Synon: METB N: (glycyldehydrophenylalanine)2-(2-Amino-acetylamino)-3-phenyl-propionic acid
Synon: METB N: (S)-2-(2-Amino-acetylamino)-3-phenyl-propionic acid
Synon: METB N: 2-(2-Amino-acetylamino)-3-phenyl-propionic acid
Synon: METB N: Glycyl-L-phenylalanine
Synon: METB N: Glycyl-phenylalanine
Synon: METB N: Gly-Phe
Synon: METB CAS: 3321-03-7
Synon: METB InChI: InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1
Synon: METB InChIKey: JBCLFWXMTIKCCB-VIFPVBQESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/46efb925-98e6-4f41-af3d-251c3f3287bc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H46N2O3Si4
MW: 510,966
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1968
Num Peaks: 445
 70 16; 71 9; 72 42; 76 14; 77 39; 
 78 16; 79 6; 80 1; 81 1; 82 1; 
 83 7; 84 30; 85 13; 86 428; 87 43; 
 88 17; 89 9; 90 4; 91 111; 92 10; 
 93 2; 94 0; 95 1; 96 1; 97 1; 
 98 5; 99 7; 100 206; 101 30; 102 39; 
 103 59; 104 47; 105 37; 106 3; 107 2; 
 108 0; 109 0; 110 0; 111 1; 112 2; 
 113 8; 114 7; 115 16; 116 21; 117 38; 
 118 9; 119 12; 120 2; 121 8; 122 2; 
 123 1; 124 0; 125 1; 126 2; 127 2; 
 128 15; 129 24; 130 68; 131 82; 132 182; 
 133 91; 134 13; 135 11; 136 2; 137 1; 
 138 0; 139 1; 140 1; 141 4; 142 7; 
 143 5; 144 13; 145 11; 146 57; 150 3; 
 151 1; 152 0; 153 0; 154 0; 155 1; 
 156 2; 157 2; 158 21; 159 7; 160 15; 
 161 9; 162 4; 163 3; 164 1; 165 0; 
 166 0; 167 0; 168 1; 169 1; 170 2; 
 171 1; 172 27; 173 8; 174 1000; 175 200; 
 176 102; 177 17; 178 6; 179 2; 180 1; 
 181 0; 182 0; 183 0; 184 1; 185 2; 
 186 2; 187 7; 188 10; 189 5; 190 16; 
 191 10; 192 5; 193 5; 194 1; 195 0; 
 196 0; 197 0; 198 0; 199 3; 200 2; 
 201 3; 202 9; 203 21; 204 20; 205 20; 
 206 10; 207 4; 208 1; 209 0; 210 0; 
 211 0; 212 0; 213 7; 214 3; 215 4; 
 216 4; 217 2; 218 7; 219 3; 220 2; 
 221 7; 222 2; 223 1; 224 0; 225 0; 
 226 0; 227 0; 228 1; 229 13; 230 11; 
 231 18; 232 17; 233 4; 234 7; 235 2; 
 236 1; 237 0; 238 0; 239 0; 240 0; 
 241 2; 242 1; 243 1; 244 1; 245 2; 
 246 2; 247 1; 248 39; 249 11; 250 6; 
 251 1; 252 0; 253 0; 254 0; 255 0; 
 256 0; 257 1; 258 6; 259 83; 260 19; 
 261 6; 262 3; 263 1; 264 2; 265 2; 
 266 1; 267 1; 268 0; 269 0; 270 0; 
 271 0; 272 0; 273 2; 274 3; 275 2; 
 276 1; 277 1; 278 2; 279 1; 280 1; 
 281 0; 282 0; 283 0; 284 0; 285 0; 
 286 0; 287 4; 288 2; 289 1; 290 1; 
 291 1; 292 1; 293 1; 294 4; 295 1; 
 296 1; 297 0; 298 0; 299 0; 300 0; 
 301 3; 302 1; 303 3; 304 3; 305 3; 
 306 4; 307 1; 308 25; 309 7; 310 3; 
 311 1; 312 0; 313 0; 314 1; 315 1; 
 316 1; 317 1; 318 1; 319 1; 320 1; 
 321 1; 322 0; 323 0; 324 0; 325 0; 
 326 0; 327 0; 328 0; 329 0; 330 0; 
 331 1; 332 0; 333 1; 334 1; 335 0; 
 336 2; 337 1; 338 0; 339 0; 340 0; 
 341 0; 342 0; 343 0; 344 0; 345 0; 
 346 0; 347 0; 348 1; 349 17; 350 6; 
 351 2; 352 0; 353 0; 354 0; 355 0; 
 356 0; 357 0; 358 0; 359 0; 360 0; 
 361 0; 362 0; 363 0; 364 0; 365 0; 
 366 0; 367 0; 368 0; 369 0; 370 0; 
 371 0; 372 0; 373 0; 374 0; 375 0; 
 376 0; 377 1; 378 1; 379 1; 380 1; 
 381 0; 382 0; 383 0; 384 0; 387 0; 
 388 0; 389 1; 390 0; 391 0; 392 0; 
 393 1; 394 1; 395 1; 396 5; 397 2; 
 398 1; 399 0; 400 0; 401 0; 402 0; 
 403 0; 404 1; 405 1; 406 1; 407 3; 
 408 2; 409 1; 410 0; 411 0; 412 0; 
 414 0; 415 0; 416 0; 417 0; 418 0; 
 419 2; 420 1; 421 1; 422 0; 423 1; 
 424 0; 425 0; 426 0; 427 0; 428 0; 
 430 0; 431 0; 432 0; 433 0; 434 0; 
 435 0; 436 0; 437 0; 438 0; 439 0; 
 440 0; 441 0; 442 0; 443 0; 444 0; 
 445 0; 446 0; 447 0; 448 0; 449 0; 
 450 0; 451 0; 452 0; 453 0; 454 0; 
 455 0; 456 0; 457 0; 458 0; 459 0; 
 460 0; 461 0; 462 0; 463 0; 464 0; 
 465 0; 466 0; 467 0; 468 0; 469 0; 
 470 0; 471 0; 472 0; 473 0; 474 0; 
 476 0; 478 0; 479 0; 480 0; 481 0; 
 482 0; 486 0; 487 0; 488 0; 490 0; 
 491 0; 492 0; 493 1; 494 7; 495 55; 
 496 33; 497 17; 498 6; 499 2; 500 0; 
 501 0; 502 0; 503 0; 504 0; 505 0; 
 507 0; 508 0; 509 1; 510 7; 511 4; 
 512 2; 513 1; 514 0; 520 0; 521 0; 
 522 0; 523 0; 524 0; 525 0; 526 0; 
 540 0; 541 0; 542 0; 543 0; 544 0; 
 563 0; 564 0; 566 0; 584 0; 585 0; 

Name: M001063_A226011-101-xxx_NA_806405,25_TRUE_MDN35_FAME_Quinoline-2-carboxylic acid, 4,8-dihydroxy- (3TMS)
Synon: MST N: Quinoline-2-carboxylic acid, 4,8-dihydroxy- (3TMS)
Synon: RI: 806405,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A226011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A226011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001063_NA_correct
Synon: METB N: 4,8-Dihydroxyquinaldic acid
Synon: METB N: 4,8-Dihydroxyquinoline-2-carboxylic acid
Synon: METB N: 4,8-Dihydroxy-quinoline-2-carboxylic acid(Xanthurenate)
Synon: METB N: Quinoline-2-carboxylic acid, 4,8-dihydroxy-
Synon: METB CAS: 59-00-7
Synon: METB KEGG: C02470
Synon: METB InChI: InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
Synon: METB InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1c480b49-7a91-4cf6-8f08-7d383593fe1d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H31NO4Si3
MW: 421,711
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1969
Num Peaks: 363
 70 19; 71 15; 72 38; 76 25; 77 54; 
 78 8; 79 9; 80 2; 81 3; 82 2; 
 83 27; 84 41; 85 13; 86 12; 87 16; 
 88 11; 89 18; 90 5; 91 23; 92 5; 
 93 12; 94 6; 95 7; 96 3; 97 4; 
 98 4; 99 11; 100 14; 101 17; 102 17; 
 103 40; 104 10; 105 22; 106 7; 107 9; 
 108 6; 109 5; 110 3; 111 3; 112 2; 
 113 11; 114 28; 115 53; 116 18; 117 19; 
 118 7; 119 24; 120 8; 121 10; 122 6; 
 123 3; 124 2; 125 2; 126 8; 127 16; 
 128 28; 129 24; 130 35; 131 38; 132 11; 
 133 56; 134 12; 135 23; 136 5; 137 5; 
 138 4; 139 4; 140 23; 141 13; 142 13; 
 143 14; 144 16; 145 18; 146 9; 150 4; 
 151 3; 152 4; 153 4; 154 15; 155 8; 
 156 14; 157 9; 158 19; 159 34; 160 37; 
 161 24; 162 9; 163 5; 164 2; 165 3; 
 166 2; 167 4; 168 4; 169 5; 170 24; 
 171 13; 172 39; 173 21; 174 15; 175 9; 
 176 8; 177 4; 178 3; 179 4; 180 3; 
 181 3; 182 3; 183 5; 184 14; 185 25; 
 186 33; 187 19; 188 39; 189 12; 190 7; 
 191 4; 192 3; 193 4; 194 3; 195 4; 
 196 7; 197 3; 198 13; 199 14; 200 65; 
 201 27; 202 54; 203 17; 204 17; 205 9; 
 206 7; 207 4; 208 5; 209 3; 210 4; 
 211 2; 212 9; 213 6; 214 29; 215 15; 
 216 41; 217 23; 218 32; 219 9; 220 9; 
 221 3; 222 2; 223 1; 224 2; 225 1; 
 226 6; 227 5; 228 31; 229 48; 230 65; 
 231 26; 232 58; 233 14; 234 21; 235 5; 
 236 3; 237 1; 238 1; 239 1; 240 3; 
 241 3; 242 11; 243 10; 244 47; 245 22; 
 246 31; 247 9; 248 7; 249 3; 250 2; 
 251 1; 252 1; 253 1; 254 4; 255 2; 
 256 9; 257 11; 258 43; 259 20; 260 34; 
 261 11; 262 11; 263 4; 264 3; 265 1; 
 266 1; 267 1; 268 1; 269 1; 270 5; 
 271 4; 272 26; 273 16; 274 93; 275 30; 
 276 25; 277 8; 278 4; 279 2; 280 1; 
 281 1; 282 1; 283 1; 284 2; 285 2; 
 286 10; 287 10; 288 48; 289 61; 290 96; 
 291 34; 292 13; 293 3; 294 1; 295 1; 
 296 1; 297 1; 298 1; 299 1; 300 5; 
 301 7; 302 75; 303 40; 304 82; 305 25; 
 306 27; 307 8; 308 3; 309 1; 310 1; 
 311 1; 312 1; 313 1; 314 2; 315 1; 
 316 17; 317 9; 318 135; 319 55; 320 21; 
 321 5; 322 1; 323 1; 324 1; 325 1; 
 326 1; 327 1; 328 1; 329 1; 330 3; 
 331 3; 332 17; 333 16; 334 24; 335 8; 
 336 4; 337 1; 338 1; 339 1; 340 1; 
 341 1; 342 1; 343 1; 344 2; 345 2; 
 346 6; 347 10; 348 14; 349 7; 350 3; 
 351 1; 352 1; 353 1; 354 1; 355 1; 
 356 1; 357 1; 358 2; 359 2; 360 5; 
 361 5; 362 20; 363 14; 364 8; 365 4; 
 366 2; 367 1; 368 1; 369 1; 370 1; 
 371 1; 372 1; 373 2; 374 3; 375 3; 
 376 6; 377 6; 378 10; 379 9; 380 5; 
 381 2; 382 1; 383 1; 384 1; 385 1; 
 386 1; 387 1; 388 1; 389 2; 390 8; 
 391 10; 392 7; 393 4; 394 2; 395 1; 
 396 1; 397 1; 398 1; 399 1; 400 1; 
 401 1; 402 2; 403 6; 404 25; 405 129; 
 406 1000; 407 473; 408 211; 409 59; 410 16; 
 411 4; 412 1; 413 1; 414 1; 415 1; 
 416 1; 417 1; 418 2; 419 10; 420 55; 
 421 33; 422 14; 423 4; 424 1; 425 0; 
 426 0; 427 0; 428 0; 429 0; 430 0; 
 431 0; 432 0; 434 0; 448 0; 449 0; 
 450 0; 451 0; 487 0; 

Name: M001064_A226012-101-xxx_NA_754812,12_TRUE_MDN35_FAME_Muramic acid, N-acetyl- (1MEOX) (5TMS) MP
Synon: MST N: Muramic acid, N-acetyl- (1MEOX) (5TMS) MP
Synon: RI: 754812,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A226012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A226012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001064_NA_correct
Synon: METB N: Muramic acid, N-acetyl-
Synon: METB KEGG: C02713
Synon: METB InChI: InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4?,6-,7-,8-,9-,11+/m1/s1
Synon: METB InChIKey: MNLRQHMNZILYPY-IWLMJBTDSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cdc74245-e56c-439d-83e2-ea2917fb698d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H61N2O8Si5
MW: 682,210
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1970
Num Peaks: 426
 70 67; 71 32; 72 132; 76 66; 77 67; 
 78 9; 79 14; 80 36; 81 42; 82 172; 
 83 57; 84 66; 85 80; 86 104; 87 153; 
 88 35; 89 387; 90 37; 91 26; 92 7; 
 93 13; 94 19; 95 35; 96 73; 97 44; 
 98 33; 99 48; 100 125; 101 162; 102 87; 
 103 896; 104 90; 105 97; 106 17; 107 13; 
 108 13; 109 27; 110 51; 111 66; 112 61; 
 113 91; 114 157; 115 85; 116 212; 117 1000; 
 118 113; 119 78; 120 11; 121 9; 122 15; 
 123 13; 124 9; 125 25; 126 24; 127 46; 
 128 44; 129 873; 130 220; 131 231; 132 82; 
 133 288; 134 42; 135 31; 136 7; 137 19; 
 138 13; 139 20; 140 26; 141 171; 142 67; 
 143 114; 144 102; 145 119; 146 29; 150 22; 
 151 15; 152 20; 153 32; 154 48; 155 69; 
 156 60; 157 610; 158 106; 159 421; 160 72; 
 161 44; 162 18; 163 46; 164 10; 165 11; 
 166 10; 167 21; 168 34; 169 83; 170 61; 
 171 128; 172 62; 173 33; 174 18; 175 24; 
 176 6; 177 12; 178 5; 179 10; 180 11; 
 181 18; 182 16; 183 52; 184 25; 185 25; 
 186 123; 187 31; 188 21; 189 65; 190 22; 
 191 195; 192 38; 193 21; 194 10; 195 21; 
 196 21; 197 14; 198 21; 199 22; 200 21; 
 201 621; 202 348; 203 94; 204 96; 205 560; 
 206 109; 207 63; 208 11; 209 11; 210 12; 
 211 18; 212 13; 213 45; 214 29; 215 110; 
 216 36; 217 402; 218 155; 219 192; 220 40; 
 221 43; 222 11; 223 8; 224 5; 225 8; 
 226 6; 227 38; 228 22; 229 79; 230 24; 
 231 83; 232 24; 233 15; 234 5; 235 184; 
 236 39; 237 26; 238 8; 239 7; 240 19; 
 241 14; 242 15; 243 48; 244 19; 245 75; 
 246 18; 247 13; 248 4; 249 2; 250 1; 
 251 4; 252 2; 253 4; 254 4; 255 16; 
 256 9; 257 12; 258 35; 259 15; 260 13; 
 261 11; 262 4; 263 10; 264 3; 265 3; 
 266 2; 267 6; 268 9; 269 11; 270 10; 
 271 8; 272 6; 273 15; 274 11; 275 7; 
 276 19; 277 48; 278 13; 279 7; 280 2; 
 281 4; 282 8; 283 7; 284 18; 285 61; 
 286 23; 287 11; 288 5; 289 14; 290 4; 
 291 15; 292 6; 293 5; 294 3; 295 5; 
 296 4; 297 6; 298 3; 299 5; 300 15; 
 301 40; 302 13; 303 8; 304 4; 305 6; 
 306 4; 307 44; 308 14; 309 14; 310 10; 
 311 7; 312 5; 313 6; 314 7; 315 225; 
 316 63; 317 34; 318 22; 319 13; 320 5; 
 321 2; 322 1; 323 0; 324 1; 325 1; 
 326 3; 327 12; 328 6; 329 6; 330 4; 
 331 2; 332 2; 333 1; 334 4; 335 1; 
 336 1; 337 1; 338 1; 339 1; 340 2; 
 341 8; 342 5; 343 5; 344 2; 345 4; 
 346 11; 347 5; 348 4; 349 97; 350 32; 
 351 15; 352 4; 353 1; 354 1; 355 1; 
 356 2; 357 5; 358 5; 359 3; 360 3; 
 361 1; 362 1; 363 2; 365 1; 366 1; 
 367 1; 368 1; 369 1; 370 1; 371 1; 
 372 2; 373 2; 375 14; 376 5; 377 5; 
 378 2; 379 0; 380 0; 381 7; 382 2; 
 383 1; 384 1; 385 2; 386 2; 387 3; 
 388 3; 389 2; 390 22; 391 316; 392 113; 
 393 53; 394 12; 395 3; 396 0; 398 1; 
 399 6; 400 3; 401 4; 402 2; 403 1; 
 404 1; 405 3; 406 4; 407 1; 408 1; 
 409 0; 414 0; 415 1; 416 2; 417 8; 
 418 4; 419 2; 420 1; 428 0; 429 0; 
 430 1; 431 5; 432 4; 433 2; 434 1; 
 435 0; 436 0; 444 1; 445 1; 446 2; 
 447 2; 448 3; 449 2; 450 1; 451 0; 
 452 0; 460 2; 461 2; 462 1; 463 1; 
 464 0; 468 0; 470 1; 471 10; 472 5; 
 473 3; 474 2; 475 2; 476 1; 477 3; 
 478 1; 479 1; 480 1; 481 1; 482 0; 
 488 1; 489 14; 490 8; 491 5; 492 2; 
 493 1; 494 0; 503 1; 504 1; 505 1; 
 506 1; 508 0; 519 0; 520 1; 521 3; 
 522 3; 523 2; 524 1; 525 0; 534 0; 
 536 0; 537 1; 538 1; 539 0; 546 0; 
 547 0; 548 0; 550 1; 551 1; 560 0; 
 561 4; 562 3; 563 2; 564 2; 565 5; 
 566 4; 567 2; 568 0; 569 0; 577 0; 
 578 1; 579 2; 580 1; 581 0; 592 0; 
 593 1; 594 1; 595 2; 596 1; 597 1; 
 598 0; 

Name: M001196_A226013-101-xxx_NA_794921,19_PRED_MDN35_FAME_Radicamine A (5TMS)
Synon: MST N: Radicamine A (5TMS)
Synon: RI: 794921,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A226013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A226013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001196_NA_correct
Synon: METB N: (2R,3R,4R,5R)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
Synon: METB N: (2R,3R,4R,5R)-2-(3-Hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
Synon: METB N: Radicamine A
Synon: METB InChI: InChI=1S/C12H17NO5/c1-18-9-3-2-6(4-8(9)15)10-12(17)11(16)7(5-14)13-10/h2-4,7,10-17H,5H2,1H3/t7-,10-,11-,12-/m1/s1
Synon: METB InChIKey: NEAQPVOYHYPSER-FAQVLOEFSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8590fb3d-3865-4dae-b2ed-1aa9d0399430.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H57NO5Si5
MW: 616,173
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1971
Num Peaks: 474
 70 17; 71 15; 72 79; 76 40; 77 38; 
 78 5; 79 6; 80 2; 81 2; 82 5; 
 83 11; 84 18; 85 21; 86 19; 87 20; 
 88 25; 89 94; 90 14; 91 25; 92 4; 
 93 4; 94 2; 95 5; 96 3; 97 5; 
 98 6; 99 18; 100 240; 101 68; 102 50; 
 103 570; 104 66; 105 50; 106 5; 107 5; 
 108 2; 109 4; 110 2; 111 8; 112 6; 
 113 16; 114 20; 115 47; 116 23; 117 75; 
 118 17; 119 39; 120 7; 121 13; 122 3; 
 123 3; 124 3; 125 4; 126 6; 127 14; 
 128 40; 129 387; 130 64; 131 143; 132 30; 
 133 206; 134 33; 135 43; 136 19; 137 13; 
 138 3; 139 3; 140 11; 141 10; 142 22; 
 143 36; 144 16; 145 22; 146 12; 150 19; 
 151 15; 152 6; 153 3; 154 6; 155 3; 
 156 8; 157 11; 158 10; 159 12; 160 11; 
 161 32; 162 15; 163 23; 164 7; 165 15; 
 166 18; 167 5; 168 6; 169 3; 170 6; 
 171 4; 172 319; 173 72; 174 49; 175 30; 
 176 22; 177 29; 178 29; 179 119; 180 26; 
 181 13; 182 4; 183 3; 184 4; 185 5; 
 186 13; 187 14; 188 24; 189 47; 190 35; 
 191 118; 192 98; 193 55; 194 19; 195 12; 
 196 6; 197 3; 198 4; 199 3; 200 13; 
 201 14; 202 41; 203 82; 204 74; 205 118; 
 206 51; 207 31; 208 18; 209 255; 210 47; 
 211 15; 212 5; 213 2; 214 12; 215 8; 
 216 32; 217 1000; 218 279; 219 157; 220 59; 
 221 41; 222 25; 223 55; 224 15; 225 7; 
 226 3; 227 2; 228 8; 229 8; 230 21; 
 231 31; 232 21; 233 29; 234 21; 235 28; 
 236 11; 237 38; 238 10; 239 6; 240 6; 
 241 5; 242 7; 243 8; 244 14; 245 9; 
 246 14; 247 26; 248 48; 249 141; 250 50; 
 251 19; 252 11; 253 44; 254 13; 255 6; 
 256 12; 257 5; 258 5; 259 4; 260 32; 
 261 13; 262 23; 263 11; 264 28; 265 24; 
 266 13; 267 16; 268 5; 269 2; 270 1; 
 271 1; 272 3; 273 3; 274 13; 275 6; 
 276 12; 277 25; 278 21; 279 13; 280 82; 
 281 29; 282 11; 283 3; 284 1; 285 1; 
 286 2; 287 2; 288 8; 289 5; 290 47; 
 291 26; 292 41; 293 41; 294 54; 295 22; 
 296 13; 297 14; 298 5; 299 2; 300 2; 
 301 2; 302 10; 303 13; 304 20; 305 11; 
 306 19; 307 20; 308 22; 309 14; 310 16; 
 311 10; 312 3; 313 1; 314 2; 315 2; 
 316 6; 317 4; 318 13; 319 33; 320 29; 
 321 15; 322 21; 323 103; 324 37; 325 15; 
 326 4; 327 2; 328 1; 329 1; 330 4; 
 331 4; 332 7; 333 7; 334 19; 335 11; 
 336 8; 337 4; 338 5; 339 7; 340 3; 
 341 2; 342 1; 343 1; 344 1; 345 1; 
 346 8; 347 4; 348 7; 349 6; 350 41; 
 351 14; 352 7; 353 3; 354 3; 355 2; 
 356 1; 357 1; 358 1; 359 1; 360 1; 
 361 1; 362 4; 363 3; 364 4; 365 3; 
 366 5; 367 3; 368 8; 369 4; 370 2; 
 371 2; 372 1; 373 1; 374 1; 375 1; 
 376 2; 377 2; 378 3; 379 3; 380 5; 
 381 4; 382 3; 383 4; 384 2; 385 1; 
 386 1; 387 1; 388 1; 389 2; 390 4; 
 391 8; 392 11; 393 7; 394 7; 395 4; 
 396 8; 397 6; 398 3; 399 2; 400 1; 
 401 1; 402 1; 403 1; 404 2; 405 2; 
 406 4; 407 7; 408 10; 409 11; 410 8; 
 411 7; 412 4; 413 2; 414 2; 415 1; 
 416 1; 417 1; 418 1; 419 2; 420 5; 
 421 8; 422 50; 423 28; 424 30; 425 13; 
 426 6; 427 2; 428 1; 429 1; 430 1; 
 431 1; 432 0; 433 1; 434 2; 435 2; 
 436 2; 437 2; 438 6; 439 4; 440 4; 
 441 2; 442 1; 443 0; 444 0; 445 0; 
 446 0; 447 0; 448 0; 449 0; 450 1; 
 451 1; 452 2; 453 1; 454 1; 455 0; 
 456 0; 457 0; 458 0; 459 0; 460 0; 
 461 0; 462 0; 463 1; 464 1; 465 1; 
 466 1; 467 0; 468 0; 469 0; 470 0; 
 471 0; 472 0; 473 0; 474 0; 475 0; 
 476 0; 477 0; 478 0; 479 0; 480 1; 
 481 1; 482 4; 483 3; 484 2; 485 1; 
 486 0; 487 0; 488 0; 490 0; 491 0; 
 493 0; 494 0; 495 0; 496 1; 497 1; 
 498 1; 499 1; 500 0; 501 0; 505 0; 
 506 0; 507 0; 508 1; 509 2; 510 10; 
 511 123; 512 795; 513 460; 514 233; 515 81; 
 516 25; 517 7; 518 1; 519 0; 520 0; 
 521 0; 522 0; 523 0; 524 1; 525 1; 
 526 1; 527 0; 528 0; 529 0; 534 0; 
 535 0; 536 0; 537 0; 538 0; 539 0; 
 540 0; 541 0; 542 0; 546 0; 551 0; 
 554 0; 555 0; 556 0; 557 0; 558 0; 
 573 0; 575 0; 576 0; 590 0; 593 0; 
 597 0; 598 0; 599 4; 600 20; 

Name: M000000_A226014-101-xxx_NA_795303,88_PRED_MDN35_FAME_D226501
Synon: MST N: D226501
Synon: RI: 795303,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A226014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A226014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3fcdcc5c-e3f7-4a2a-b064-f4c0545bcee0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1972
Num Peaks: 124
 70 10; 71 10; 72 47; 76 33; 77 50; 
 78 3; 79 6; 81 22; 83 8; 84 61; 
 85 25; 86 8; 87 11; 89 34; 91 3; 
 98 4; 99 24; 100 18; 101 89; 102 14; 
 103 356; 104 26; 105 8; 109 5; 111 6; 
 113 15; 114 7; 115 44; 116 41; 117 128; 
 118 8; 119 6; 126 8; 127 6; 128 5; 
 129 225; 130 29; 131 352; 132 43; 133 106; 
 134 11; 135 5; 140 12; 141 5; 142 8; 
 143 69; 144 7; 145 24; 153 3; 155 16; 
 156 40; 157 29; 158 4; 159 5; 167 22; 
 169 44; 170 7; 171 10; 172 8; 173 9; 
 174 5; 175 7; 177 5; 179 4; 180 5; 
 183 5; 185 5; 189 67; 190 11; 191 99; 
 192 9; 193 3; 199 3; 201 6; 203 26; 
 204 1000; 205 200; 206 83; 207 10; 208 3; 
 214 3; 215 15; 217 295; 218 87; 219 40; 
 220 5; 221 5; 228 5; 229 17; 230 21; 
 231 20; 233 5; 242 3; 243 19; 244 3; 
 245 7; 259 4; 261 12; 262 3; 271 5; 
 273 3; 274 51; 275 11; 276 3; 287 3; 
 288 6; 290 3; 305 13; 306 3; 319 3; 
 331 5; 332 5; 333 3; 354 3; 361 22; 
 362 4; 388 3; 478 3; 486 3; 501 3; 
 511 3; 512 3; 557 3; 559 3; 

Name: M000000_A226015-101-xxx_NA_791397,81_PRED_MDN35_FAME_Unknown#sst-cgl-A16
Synon: MST N: Unknown#sst-cgl-A16
Synon: RI: 791397,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A226015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A226015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f72ae3b0-aa9c-4747-a616-42a9ac8d15fd.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1973
Num Peaks: 177
 71 7; 76 7; 77 35; 78 3; 79 9; 
 80 6; 81 22; 82 52; 83 85; 85 6; 
 87 4; 89 4; 91 4; 99 9; 101 9; 
 103 76; 104 8; 105 7; 106 2; 107 6; 
 109 7; 111 4; 113 11; 115 20; 119 11; 
 121 22; 123 10; 125 10; 126 3; 127 10; 
 131 10; 133 165; 134 19; 135 54; 137 31; 
 139 33; 140 7; 141 20; 142 3; 143 21; 
 151 15; 153 20; 154 37; 155 227; 156 34; 
 157 22; 163 6; 165 8; 167 9; 171 17; 
 172 6; 177 4; 179 13; 181 48; 182 6; 
 183 21; 193 34; 194 6; 195 44; 196 5; 
 197 34; 199 3; 205 15; 207 47; 208 13; 
 209 14; 211 755; 212 100; 213 73; 221 113; 
 222 16; 223 8; 225 85; 227 268; 228 37; 
 229 22; 234 92; 235 14; 236 5; 237 9; 
 241 9; 243 661; 244 106; 245 54; 246 4; 
 251 3; 253 8; 255 6; 267 5; 269 18; 
 271 13; 272 3; 273 3; 279 2; 281 14; 
 282 3; 283 26; 284 6; 285 46; 286 10; 
 287 7; 291 3; 293 134; 294 147; 295 63; 
 296 20; 297 9; 299 1000; 300 227; 301 131; 
 302 21; 303 5; 306 5; 307 3; 309 100; 
 310 20; 311 19; 312 3; 313 16; 314 55; 
 315 686; 316 168; 317 90; 318 16; 324 7; 
 325 43; 326 9; 327 6; 328 7; 341 36; 
 342 9; 343 6; 345 54; 346 13; 347 8; 
 349 3; 363 47; 364 9; 365 16; 366 4; 
 367 3; 371 3; 373 3; 377 5; 379 115; 
 380 25; 381 50; 382 12; 383 7; 384 9; 
 385 3; 395 6; 396 16; 397 61; 398 18; 
 399 8; 400 2; 437 3; 451 10; 453 4; 
 454 1; 463 10; 464 3; 465 1; 467 2; 
 469 51; 470 16; 471 11; 472 3; 536 19; 
 537 7; 538 3; 539 1; 551 24; 552 9; 
 553 5; 554 1; 

Name: M000000_A227001-101-xxx_NA_792964,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 792964,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A227001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A227001-101-xxx_
Synon: MST SEL MASS: 218|368|498|100|163
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ed46041b-75a9-4ebf-b1db-86e45d79551d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1975
Num Peaks: 96
 70 8; 71 6; 72 17; 76 8; 77 35; 
 78 16; 79 29; 81 13; 86 11; 87 19; 
 91 21; 93 14; 94 8; 95 27; 96 8; 
 100 195; 101 21; 102 10; 104 32; 105 17; 
 107 8; 115 16; 118 8; 119 21; 121 8; 
 130 22; 131 38; 132 38; 133 124; 134 14; 
 135 13; 145 17; 146 8; 150 6; 159 16; 
 160 13; 161 8; 163 54; 164 11; 165 6; 
 176 6; 177 16; 178 14; 179 11; 191 13; 
 192 11; 193 13; 203 10; 206 51; 207 151; 
 208 30; 209 25; 218 1000; 219 193; 220 84; 
 221 260; 222 59; 223 35; 224 6; 234 13; 
 235 8; 237 19; 238 6; 251 8; 265 16; 
 266 8; 267 17; 279 6; 280 16; 281 70; 
 282 22; 283 14; 295 92; 296 35; 297 17; 
 306 10; 308 29; 309 11; 327 10; 341 14; 
 353 6; 355 16; 356 8; 368 68; 369 65; 
 370 29; 371 14; 396 27; 397 13; 408 14; 
 409 8; 470 6; 471 8; 498 21; 499 14; 
 500 6; 

Name: M000554_A227004-101-xxx_NA_793033,19_PRED_MDN35_FAME_Octadecadienoic acid, n- (1TMS)
Synon: MST N: Octadecadienoic acid, n- (1TMS)
Synon: RI: 793033,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A227004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A227004-101-xxx_
Synon: MST SEL MASS: 337|352|262|129|117
Synon: METB: M000554_n-_preferred
Synon: METB N: Octadecadienoic acid
Synon: METB N: Octadecadienoic acid, n-
Synon: METB InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/b15-14+,17-16+
Synon: METB InChIKey: ADHNUPOJJCKWRT-JLXBFWJWSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1d5be465-08f6-432f-b9f8-d69ff4a08f16.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H40O2Si
MW: 352,627
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1976
Num Peaks: 150
 76 150; 77 221; 78 89; 79 861; 80 517; 
 81 1000; 82 376; 83 206; 84 70; 87 30; 
 89 70; 91 530; 92 54; 93 303; 94 416; 
 95 483; 96 404; 97 206; 98 85; 102 19; 
 103 31; 105 117; 106 68; 107 225; 108 275; 
 109 326; 110 272; 113 35; 116 91; 117 571; 
 118 115; 120 45; 121 315; 122 153; 123 183; 
 124 138; 125 52; 127 30; 129 587; 130 44; 
 131 272; 132 59; 135 411; 136 99; 137 120; 
 138 52; 140 28; 142 57; 145 350; 150 334; 
 151 73; 158 45; 160 26; 163 78; 164 164; 
 167 47; 171 64; 175 21; 178 233; 180 52; 
 182 33; 185 23; 188 26; 192 38; 199 57; 
 201 35; 202 19; 203 28; 204 63; 206 51; 
 208 44; 211 28; 214 23; 216 19; 219 77; 
 220 77; 221 51; 224 23; 227 45; 238 59; 
 243 24; 247 52; 250 26; 253 44; 256 24; 
 259 23; 262 172; 263 51; 268 19; 270 28; 
 272 35; 278 30; 288 35; 303 26; 305 42; 
 307 49; 315 28; 316 21; 320 28; 322 21; 
 329 33; 335 37; 337 449; 338 132; 339 56; 
 340 30; 345 30; 348 23; 352 82; 360 16; 
 362 26; 364 37; 372 21; 376 19; 381 24; 
 385 26; 396 28; 403 16; 405 21; 407 31; 
 409 26; 416 35; 424 26; 439 31; 448 26; 
 451 24; 464 37; 469 28; 473 21; 476 37; 
 479 26; 483 44; 486 16; 490 37; 492 19; 
 503 30; 509 21; 511 19; 518 24; 533 16; 
 536 37; 547 19; 551 30; 556 24; 566 19; 
 567 23; 570 23; 585 14; 589 23; 591 23; 

Name: M001064_A227005-101-xxx_NA_799498,12_PRED_MDN35_FAME_Muramic acid, N-acetyl- (1MEOX) (5TMS) BP
Synon: MST N: Muramic acid, N-acetyl- (1MEOX) (5TMS) BP
Synon: RI: 799498,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A227005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A227005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001064_NA_correct
Synon: METB N: Muramic acid, N-acetyl-
Synon: METB KEGG: C02713
Synon: METB InChI: InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4?,6-,7-,8-,9-,11+/m1/s1
Synon: METB InChIKey: MNLRQHMNZILYPY-IWLMJBTDSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5bbc13b4-edce-4ab8-9a2a-2c5e4048adb7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H61N2O8Si5
MW: 682,210
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1977
Num Peaks: 379
 70 103; 71 72; 72 273; 76 258; 77 335; 
 78 38; 79 57; 80 72; 81 51; 82 45; 
 83 66; 84 144; 85 83; 86 154; 88 16; 
 89 670; 90 76; 91 37; 92 14; 93 41; 
 94 23; 95 42; 96 74; 98 41; 99 60; 
 100 175; 101 308; 102 135; 103 1000; 104 87; 
 105 146; 106 32; 107 22; 108 23; 109 30; 
 110 35; 111 54; 112 52; 113 89; 114 216; 
 115 132; 116 239; 117 996; 118 88; 119 124; 
 120 15; 121 8; 122 19; 123 10; 124 23; 
 125 32; 126 37; 127 38; 128 49; 129 487; 
 130 164; 131 263; 132 91; 133 440; 134 53; 
 135 27; 136 10; 137 15; 138 19; 140 37; 
 141 53; 142 59; 143 116; 144 117; 145 109; 
 146 103; 150 24; 151 31; 152 30; 153 24; 
 154 21; 155 35; 156 66; 157 263; 158 61; 
 159 287; 160 59; 161 25; 162 21; 165 4; 
 166 10; 167 20; 168 36; 169 47; 170 94; 
 171 159; 172 65; 173 34; 174 32; 175 31; 
 176 10; 177 24; 178 5; 179 4; 180 16; 
 181 48; 182 40; 183 93; 184 57; 185 23; 
 186 152; 187 38; 188 41; 189 100; 190 37; 
 191 200; 192 33; 193 21; 194 10; 195 29; 
 196 33; 197 27; 198 30; 199 29; 200 30; 
 201 460; 202 345; 203 104; 204 152; 205 494; 
 206 75; 207 64; 208 12; 209 16; 210 23; 
 211 15; 212 22; 213 8; 214 11; 215 94; 
 216 45; 217 380; 218 140; 219 114; 220 26; 
 221 50; 222 17; 223 16; 224 14; 225 14; 
 226 17; 227 18; 228 22; 229 53; 230 28; 
 231 65; 232 22; 233 22; 234 4; 235 71; 
 236 15; 238 6; 239 10; 240 26; 241 19; 
 242 19; 244 3; 245 96; 246 15; 247 13; 
 249 1; 250 1; 251 7; 253 8; 254 3; 
 255 3; 256 9; 257 13; 258 54; 259 42; 
 260 23; 261 2; 262 7; 263 1; 266 1; 
 267 10; 268 9; 269 3; 270 7; 271 17; 
 272 20; 273 19; 274 18; 275 8; 276 39; 
 277 31; 278 13; 279 7; 281 2; 282 6; 
 283 4; 284 12; 285 44; 286 35; 287 15; 
 288 9; 289 16; 290 6; 291 16; 292 4; 
 293 8; 294 0; 295 5; 299 3; 300 15; 
 301 27; 302 10; 304 4; 305 13; 306 7; 
 307 46; 308 12; 309 6; 310 3; 313 26; 
 314 18; 315 66; 316 22; 317 19; 318 24; 
 319 11; 320 8; 323 1; 327 7; 328 1; 
 329 9; 330 5; 333 2; 337 4; 338 3; 
 339 0; 340 1; 341 4; 342 4; 345 4; 
 346 14; 347 7; 348 10; 349 49; 350 17; 
 351 8; 352 1; 354 1; 355 3; 356 0; 
 357 5; 358 3; 360 6; 361 1; 364 3; 
 365 4; 366 0; 371 2; 372 3; 375 15; 
 376 1; 377 8; 379 2; 380 1; 382 3; 
 384 1; 385 2; 386 6; 388 6; 389 2; 
 390 32; 391 124; 392 45; 393 13; 394 2; 
 396 2; 398 3; 399 4; 401 1; 402 1; 
 403 1; 405 10; 410 0; 414 1; 415 5; 
 416 2; 417 3; 418 1; 419 0; 421 1; 
 422 2; 423 0; 424 0; 428 0; 429 1; 
 430 1; 431 4; 432 3; 433 1; 434 4; 
 436 0; 437 3; 438 1; 441 0; 443 0; 
 445 1; 447 0; 448 2; 449 3; 451 1; 
 453 0; 454 1; 455 1; 456 2; 461 1; 
 465 1; 467 1; 469 1; 470 1; 471 4; 
 472 3; 473 0; 476 2; 477 2; 478 1; 
 479 1; 480 2; 481 2; 482 0; 486 2; 
 488 0; 489 6; 490 4; 491 4; 492 0; 
 494 1; 499 1; 502 1; 504 0; 505 0; 
 508 1; 510 0; 511 0; 520 1; 521 2; 
 523 1; 527 1; 528 0; 534 2; 537 1; 
 540 0; 541 0; 543 0; 545 0; 547 1; 
 548 3; 549 1; 551 1; 553 1; 554 1; 
 556 1; 561 5; 562 3; 563 2; 564 1; 
 565 2; 566 3; 567 2; 568 0; 571 1; 
 573 1; 577 1; 578 1; 579 0; 580 2; 
 582 1; 589 1; 592 1; 593 1; 

Name: M001064_A227006-101-xxx_NA_799025,56_PRED_MDN35_FAME_Muramic acid, N-acetyl- (1MEOX) (4TMS) MP
Synon: MST N: Muramic acid, N-acetyl- (1MEOX) (4TMS) MP
Synon: RI: 799025,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A227006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A227006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001064_NA_correct
Synon: METB N: Muramic acid, N-acetyl-
Synon: METB KEGG: C02713
Synon: METB InChI: InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4?,6-,7-,8-,9-,11+/m1/s1
Synon: METB InChIKey: MNLRQHMNZILYPY-IWLMJBTDSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a2834639-e785-4244-9cd4-ad12a8105c33.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H54N2O8Si4
MW: 611,037
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1978
Num Peaks: 398
 70 77; 71 36; 72 136; 76 58; 77 44; 
 78 7; 79 13; 80 23; 81 52; 82 121; 
 83 51; 84 56; 85 79; 86 95; 87 1000; 
 88 69; 89 219; 90 25; 91 23; 92 5; 
 93 9; 94 14; 95 27; 96 41; 97 104; 
 98 32; 99 75; 100 43; 101 101; 102 26; 
 103 472; 104 50; 105 38; 106 10; 107 13; 
 108 9; 109 20; 110 31; 111 63; 112 57; 
 113 66; 114 18; 115 65; 116 150; 117 621; 
 118 79; 119 57; 120 8; 121 7; 122 9; 
 123 23; 124 10; 125 16; 126 18; 127 31; 
 128 36; 129 690; 130 173; 131 147; 132 87; 
 133 189; 134 30; 135 28; 136 6; 137 33; 
 138 17; 139 25; 140 17; 141 59; 142 29; 
 143 72; 144 78; 145 60; 146 27; 150 15; 
 151 12; 152 12; 153 31; 154 88; 155 69; 
 156 29; 157 210; 158 43; 159 36; 160 25; 
 161 23; 162 4; 163 34; 164 8; 165 13; 
 166 7; 167 19; 168 21; 169 27; 170 28; 
 171 65; 172 19; 173 16; 174 8; 175 16; 
 176 4; 177 7; 178 4; 179 16; 180 8; 
 181 12; 182 14; 183 27; 184 11; 185 13; 
 186 98; 187 23; 188 7; 189 42; 190 11; 
 191 58; 192 13; 193 8; 194 5; 195 16; 
 196 14; 197 16; 198 13; 199 8; 200 8; 
 201 10; 202 186; 203 44; 204 44; 205 278; 
 206 59; 207 31; 208 6; 209 9; 210 10; 
 211 19; 212 17; 213 121; 214 29; 215 13; 
 216 5; 217 174; 218 73; 219 47; 220 11; 
 221 14; 222 5; 223 6; 224 5; 225 11; 
 226 5; 227 16; 228 9; 229 33; 230 14; 
 231 50; 232 11; 233 7; 234 4; 235 57; 
 236 12; 237 26; 238 14; 239 9; 240 8; 
 241 8; 242 6; 243 140; 244 35; 245 79; 
 246 17; 247 8; 248 3; 249 1; 250 1; 
 251 1; 252 1; 253 3; 254 3; 255 45; 
 256 12; 257 7; 258 2; 259 2; 260 2; 
 261 26; 262 6; 263 4; 264 1; 265 2; 
 266 1; 267 4; 268 6; 269 14; 270 6; 
 271 4; 272 9; 273 11; 274 4; 275 4; 
 276 6; 277 28; 278 8; 279 4; 280 1; 
 281 1; 282 3; 283 4; 284 7; 285 31; 
 286 11; 287 6; 288 3; 289 9; 290 3; 
 291 7; 292 4; 293 2; 294 1; 295 0; 
 296 2; 297 5; 298 4; 299 5; 300 4; 
 301 15; 302 6; 303 24; 304 6; 305 4; 
 306 2; 307 14; 308 5; 309 4; 310 2; 
 311 3; 312 7; 313 4; 314 3; 315 19; 
 316 6; 317 6; 318 9; 319 6; 320 2; 
 321 2; 322 0; 323 0; 324 0; 325 1; 
 326 2; 327 23; 328 9; 329 3; 330 2; 
 331 2; 332 2; 333 1; 334 12; 335 4; 
 336 2; 339 0; 340 1; 341 2; 342 1; 
 343 4; 344 2; 345 4; 346 26; 347 9; 
 348 4; 349 39; 350 13; 351 7; 352 2; 
 353 1; 354 0; 355 0; 356 1; 357 1; 
 358 3; 359 2; 360 0; 361 0; 362 0; 
 363 1; 364 0; 365 2; 366 1; 367 1; 
 368 1; 369 1; 370 1; 371 1; 372 4; 
 373 6; 374 8; 375 4; 376 2; 377 3; 
 378 1; 379 0; 381 1; 383 1; 384 0; 
 385 1; 387 1; 388 1; 389 1; 390 5; 
 391 115; 392 46; 393 22; 394 6; 395 1; 
 396 0; 397 0; 399 2; 400 2; 401 1; 
 402 1; 403 1; 404 2; 405 18; 406 7; 
 407 3; 408 0; 409 0; 413 0; 416 1; 
 417 8; 418 3; 419 2; 420 0; 430 0; 
 431 1; 432 1; 433 1; 435 0; 436 0; 
 439 0; 446 0; 447 1; 448 0; 449 0; 
 450 1; 451 0; 452 0; 459 0; 462 1; 
 463 1; 464 0; 471 0; 473 1; 474 0; 
 475 0; 483 0; 484 0; 485 0; 487 0; 
 488 0; 489 0; 490 0; 492 0; 493 0; 
 494 0; 500 0; 501 0; 503 0; 505 1; 
 506 1; 507 1; 508 0; 509 0; 516 0; 
 524 0; 535 0; 536 0; 539 0; 552 0; 
 558 0; 564 0; 565 0; 570 0; 579 0; 
 581 0; 583 0; 586 0; 590 0; 591 0; 
 593 0; 594 4; 595 11; 596 9; 597 4; 
 598 2; 599 0; 600 0; 

Name: M001065_A227007-101-xxx_NA_891279,94_TRUE_MDN35_FAME_Flavone
Synon: MST N: Flavone
Synon: RI: 891279,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A227007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A227007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001065_NA_correct
Synon: METB N: 2-phenyl-4H-1-benzopyran-4-one
Synon: METB N: 2-Phenyl-4H-1-benzopyran-4-one
Synon: METB N: 2-phenyl-4H-benzopyran-4-one
Synon: METB N: 2-phenyl-4H-chromen-4-one
Synon: METB N: 2-phenylchromone
Synon: METB N: 2-Phenylchromone
Synon: METB N: 2-phenyl-gamma-benzopyrone
Synon: METB N: B000363
Synon: METB N: Flavon
Synon: METB N: flavone
Synon: METB N: Flavone
Synon: METB N: Manganese(III) oxide
Synon: METB CAS: 525-82-6
Synon: METB KEGG: C10043
Synon: METB InChI: InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
Synon: METB InChIKey: VHBFFQKBGNRLFZ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6cc153eb-39a6-42fc-be96-c8bf1d585e27.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C15H10O2
MW: 222,239
CAS#: 525-82-6
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1979
Num Peaks: 272
 70 14; 71 1; 72 1; 76 212; 77 127; 
 78 12; 79 19; 80 1; 81 26; 82 183; 
 83 21; 84 7; 85 9; 86 25; 87 35; 
 88 14; 89 53; 90 12; 91 21; 92 1000; 
 93 68; 94 4; 95 1; 96 3; 97 168; 
 98 24; 99 10; 100 5; 101 23; 102 159; 
 103 15; 104 4; 105 21; 106 2; 107 0; 
 108 0; 109 2; 110 6; 111 8; 112 2; 
 113 13; 114 5; 115 21; 116 3; 117 1; 
 118 1; 119 11; 120 899; 121 71; 122 8; 
 123 2; 124 1; 125 2; 126 10; 127 4; 
 128 1; 129 26; 130 3; 131 0; 132 0; 
 133 0; 134 1; 135 1; 136 0; 137 6; 
 138 5; 139 46; 140 6; 141 0; 142 1; 
 143 0; 144 0; 145 1; 146 0; 150 3; 
 151 5; 152 7; 153 2; 154 0; 155 1; 
 156 0; 157 0; 161 1; 162 5; 163 36; 
 164 40; 165 153; 166 29; 167 3; 168 2; 
 169 0; 170 0; 171 0; 174 0; 175 1; 
 176 4; 177 2; 178 2; 179 1; 180 2; 
 181 6; 182 1; 183 0; 184 0; 185 0; 
 186 0; 187 0; 188 0; 189 0; 190 0; 
 191 0; 192 2; 193 5; 194 401; 195 70; 
 196 7; 197 1; 198 0; 199 0; 200 0; 
 201 0; 202 0; 203 0; 205 2; 206 0; 
 207 1; 208 0; 209 0; 210 0; 211 0; 
 212 0; 213 0; 214 0; 215 0; 218 0; 
 219 1; 220 6; 221 242; 222 580; 223 95; 
 224 10; 225 1; 226 0; 227 0; 228 0; 
 237 0; 238 0; 239 0; 240 0; 241 0; 
 252 0; 253 0; 254 0; 255 0; 258 0; 
 267 0; 268 0; 286 0; 295 0; 298 0; 
 302 0; 305 0; 306 0; 321 0; 336 0; 
 337 0; 352 0; 353 0; 354 0; 356 0; 
 358 0; 360 0; 368 0; 372 0; 375 0; 
 383 0; 386 0; 388 0; 390 0; 391 0; 
 392 0; 395 0; 397 0; 405 0; 408 0; 
 409 0; 410 0; 411 0; 415 0; 417 0; 
 421 0; 423 0; 425 0; 427 0; 434 0; 
 440 0; 442 0; 443 0; 444 0; 445 0; 
 447 0; 455 0; 459 0; 464 0; 465 0; 
 467 0; 468 0; 469 0; 471 0; 476 0; 
 477 0; 478 0; 481 0; 484 0; 485 0; 
 489 0; 490 0; 494 0; 497 0; 502 0; 
 503 0; 505 0; 508 0; 509 0; 510 0; 
 513 0; 515 0; 516 0; 517 0; 518 0; 
 521 0; 522 0; 523 0; 527 0; 528 0; 
 529 0; 530 0; 531 0; 534 0; 535 0; 
 536 0; 538 0; 539 0; 540 0; 542 0; 
 545 0; 547 0; 549 0; 551 0; 555 0; 
 556 0; 561 0; 562 0; 567 0; 568 0; 
 569 0; 572 0; 573 0; 576 0; 577 0; 
 578 0; 583 0; 584 0; 587 0; 589 0; 
 590 0; 591 0; 593 0; 594 0; 595 0; 
 599 0; 600 0; 

Name: M000000_A227008-101-xxx_NA_797247,75_PRED_MDN35_FAME_NA227008
Synon: MST N: NA227008
Synon: RI: 797247,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A227008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A227008-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1a2f92b9-f170-462f-9e41-1d069e254c5a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1980
Num Peaks: 467
 70 7; 71 7; 72 26; 76 22; 77 17; 
 78 2; 79 3; 80 0; 81 3; 82 1; 
 83 13; 84 2; 85 6; 86 1; 87 6; 
 88 5; 89 72; 90 10; 91 24; 92 5; 
 93 6; 94 1; 95 5; 96 6; 97 3; 
 98 1; 99 8; 100 1; 101 5; 102 8; 
 103 32; 104 10; 105 16; 106 2; 107 6; 
 108 2; 109 5; 110 2; 111 2; 112 0; 
 113 2; 114 1; 115 31; 116 9; 117 27; 
 118 7; 119 30; 120 8; 121 10; 122 3; 
 123 3; 124 2; 125 2; 126 1; 127 4; 
 128 10; 129 14; 130 4; 131 30; 132 13; 
 133 65; 134 10; 135 50; 136 8; 137 8; 
 138 2; 139 2; 140 1; 141 5; 142 2; 
 143 10; 144 3; 145 12; 146 4; 150 11; 
 151 8; 152 2; 153 3; 154 1; 155 2; 
 157 3; 158 1; 159 8; 160 8; 161 16; 
 162 5; 163 17; 164 4; 165 4; 166 3; 
 167 4; 168 1; 169 2; 170 0; 171 2; 
 172 1; 173 7; 174 4; 175 19; 176 14; 
 177 26; 178 26; 179 15; 180 4; 181 4; 
 182 1; 183 2; 184 1; 185 3; 186 1; 
 187 5; 188 4; 189 12; 190 28; 191 37; 
 192 11; 193 20; 194 5; 195 7; 196 2; 
 197 1; 198 1; 199 1; 200 0; 201 2; 
 202 2; 203 19; 204 13; 205 28; 206 62; 
 207 20; 208 6; 209 14; 210 3; 211 2; 
 212 1; 213 1; 214 0; 215 1; 216 3; 
 217 7; 218 96; 219 51; 220 22; 221 51; 
 222 16; 223 8; 224 3; 225 1; 226 0; 
 227 0; 228 0; 229 1; 230 1; 231 6; 
 232 6; 233 20; 234 41; 235 17; 236 6; 
 237 5; 238 2; 239 3; 240 1; 241 1; 
 242 1; 243 1; 244 1; 245 2; 246 1; 
 247 8; 248 9; 249 1000; 250 196; 251 64; 
 252 9; 253 3; 254 1; 255 1; 256 0; 
 257 0; 258 0; 259 1; 260 0; 261 5; 
 262 2; 263 22; 264 12; 265 8; 266 3; 
 267 4; 268 1; 269 1; 270 0; 271 0; 
 272 0; 273 0; 274 1; 275 2; 276 1; 
 277 8; 278 7; 279 41; 280 16; 281 6; 
 282 2; 283 1; 284 0; 285 0; 286 0; 
 287 0; 288 0; 289 2; 290 1; 291 16; 
 292 8; 293 10; 294 4; 295 4; 296 1; 
 297 4; 298 1; 299 0; 300 0; 301 0; 
 302 0; 303 0; 304 2; 305 4; 306 3; 
 307 12; 308 5; 309 4; 310 3; 311 1; 
 312 1; 313 1; 314 0; 315 0; 316 0; 
 317 0; 318 0; 319 1; 320 1; 321 5; 
 322 5; 323 42; 324 12; 325 6; 326 2; 
 327 1; 328 0; 329 1; 330 1; 331 1; 
 332 0; 333 1; 334 1; 335 1; 336 1; 
 337 17; 338 16; 339 6; 340 2; 341 1; 
 342 1; 343 1; 344 1; 345 0; 346 0; 
 347 0; 348 0; 349 1; 350 0; 351 2; 
 352 2; 353 6; 354 3; 355 1; 356 1; 
 357 1; 358 0; 359 0; 360 0; 361 1; 
 362 0; 363 0; 364 0; 365 1; 366 1; 
 367 3; 368 3; 369 2; 370 1; 371 0; 
 372 0; 373 0; 374 0; 375 0; 376 0; 
 377 0; 378 0; 379 1; 380 1; 381 3; 
 382 2; 383 1; 384 0; 385 0; 386 0; 
 387 0; 388 0; 389 0; 390 0; 391 0; 
 392 0; 393 0; 394 0; 395 1; 396 6; 
 397 3; 398 1; 399 1; 400 0; 401 0; 
 402 0; 403 0; 404 0; 405 0; 406 0; 
 408 0; 409 0; 410 4; 411 52; 412 26; 
 413 12; 414 3; 415 1; 416 0; 417 1; 
 418 1; 419 1; 420 1; 421 1; 422 1; 
 423 1; 424 1; 425 16; 426 184; 427 81; 
 428 37; 429 11; 430 3; 431 1; 432 0; 
 433 0; 434 0; 435 0; 436 0; 437 0; 
 444 0; 445 0; 446 0; 447 0; 448 0; 
 449 0; 450 0; 451 0; 452 0; 453 0; 
 462 0; 463 0; 464 0; 465 0; 466 0; 
 467 0; 468 0; 469 0; 470 0; 471 0; 
 478 0; 479 0; 480 0; 481 0; 482 0; 
 483 0; 484 0; 485 0; 486 0; 487 0; 
 488 0; 496 0; 497 0; 498 0; 499 0; 
 500 0; 501 0; 502 0; 503 0; 504 0; 
 505 0; 507 0; 509 0; 512 0; 513 0; 
 515 0; 516 0; 517 0; 518 0; 519 0; 
 520 0; 521 0; 522 0; 523 0; 525 0; 
 531 0; 532 0; 534 0; 535 0; 536 0; 
 537 0; 538 0; 539 0; 540 0; 541 0; 
 545 0; 549 0; 551 0; 552 0; 553 0; 
 554 0; 555 0; 556 0; 557 0; 558 0; 
 559 0; 560 0; 561 0; 563 0; 564 0; 
 567 0; 569 0; 570 0; 571 0; 572 0; 
 573 0; 574 0; 575 0; 576 0; 577 0; 
 578 0; 580 0; 581 0; 582 0; 586 0; 
 588 0; 589 0; 590 0; 591 0; 593 0; 
 594 0; 595 0; 596 0; 597 0; 598 0; 
 599 0; 600 0; 

Name: M000000_A227009-101-xxx_NA_798023,56_PRED_MDN35_FAME_D227284
Synon: MST N: D227284
Synon: RI: 798023,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A227009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A227009-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3dd8e128-5768-4ed9-a666-306521fe307c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1981
Num Peaks: 84
 70 3; 71 8; 72 27; 76 15; 77 11; 
 81 7; 83 4; 85 10; 87 9; 88 2; 
 89 19; 91 2; 99 6; 101 70; 102 7; 
 103 296; 104 24; 105 9; 111 3; 113 9; 
 115 31; 116 21; 117 394; 118 40; 119 17; 
 127 5; 129 121; 130 13; 131 40; 132 5; 
 133 67; 134 5; 135 2; 142 2; 143 80; 
 144 10; 145 28; 146 2; 155 5; 157 13; 
 163 2; 169 31; 170 3; 171 4; 173 4; 
 175 3; 177 3; 189 44; 190 10; 191 70; 
 192 7; 203 11; 204 1000; 205 201; 206 84; 
 207 10; 215 2; 217 160; 218 44; 219 18; 
 220 3; 221 4; 231 11; 232 3; 233 22; 
 234 4; 235 2; 243 13; 245 15; 246 2; 
 259 2; 271 9; 291 3; 292 2; 303 3; 
 305 7; 307 2; 319 7; 331 2; 351 17; 
 352 5; 361 29; 362 9; 363 2; 

Name: M000000_A227010-101-xxx_NA_797005,31_PRED_MDN35_FAME_Unknown#sst-cgl-110
Synon: MST N: Unknown#sst-cgl-110
Synon: RI: 797005,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A227010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A227010-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/88405f51-9670-4c3b-932b-a045fc4d1f1a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1982
Num Peaks: 76
 81 34; 89 15; 101 40; 103 117; 113 46; 
 116 27; 117 65; 129 675; 130 73; 131 73; 
 132 13; 133 157; 134 15; 143 38; 145 19; 
 151 10; 155 29; 157 25; 161 25; 169 27; 
 170 13; 171 15; 183 10; 189 69; 190 21; 
 191 218; 192 40; 193 36; 195 17; 204 1000; 
 205 224; 206 86; 207 48; 211 84; 212 8; 
 213 8; 217 377; 218 75; 225 34; 227 31; 
 230 17; 231 21; 242 38; 243 67; 244 17; 
 247 8; 270 23; 271 44; 272 10; 273 8; 
 283 15; 285 21; 299 535; 300 143; 301 84; 
 302 13; 305 36; 314 29; 315 178; 316 48; 
 317 48; 318 15; 319 19; 345 19; 357 172; 
 358 46; 359 29; 360 8; 369 23; 370 90; 
 371 29; 387 535; 388 195; 389 134; 390 27; 
 391 10; 

Name: M000000_A228001-101-xxx_NA_795152,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 795152,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A228001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A228001-101-xxx_
Synon: MST SEL MASS: 290|392|133|319|404
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/52456612-1df9-4cf8-b114-6e9b1ef19f2c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1985
Num Peaks: 44
 89 210; 98 32; 101 107; 103 524; 105 67; 
 116 39; 117 357; 119 34; 126 65; 129 197; 
 131 103; 133 710; 134 133; 142 44; 143 54; 
 157 103; 172 54; 186 67; 189 116; 190 103; 
 191 107; 200 54; 204 196; 205 377; 206 79; 
 207 53; 214 68; 217 428; 218 105; 219 40; 
 221 38; 229 45; 234 60; 246 131; 290 1000; 
 291 257; 292 100; 305 46; 307 44; 319 299; 
 320 93; 321 50; 392 55; 404 48; 

Name: M000000_A228006-101-xxx_NA_802877,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 802877,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A228006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A228006-101-xxx_
Synon: MST SEL MASS: 183|224|285|375|318
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/80627218-8c4e-4f6e-900f-152d3c4229eb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1986
Num Peaks: 223
 85 14; 89 18; 91 177; 92 19; 93 100; 
 94 45; 95 108; 96 13; 97 26; 98 7; 
 99 22; 100 3; 101 7; 102 11; 103 38; 
 104 11; 105 105; 106 13; 107 42; 108 15; 
 109 35; 110 5; 111 12; 112 6; 113 2; 
 115 67; 116 13; 117 64; 118 21; 119 51; 
 120 6; 121 62; 122 22; 123 27; 124 1; 
 125 21; 127 3; 128 50; 129 39; 130 13; 
 131 47; 132 9; 133 55; 134 27; 135 25; 
 136 13; 137 34; 139 10; 141 43; 142 25; 
 143 45; 144 23; 145 67; 146 34; 150 3; 
 151 17; 152 14; 153 18; 154 12; 155 36; 
 156 9; 157 42; 158 9; 159 44; 160 7; 
 161 10; 163 10; 164 16; 165 54; 166 10; 
 167 36; 168 10; 169 53; 170 27; 171 28; 
 172 21; 173 27; 174 1; 175 21; 177 7; 
 178 4; 179 26; 180 15; 181 101; 182 28; 
 183 1000; 184 153; 185 84; 186 17; 187 11; 
 188 2; 189 22; 190 7; 191 1; 193 27; 
 194 8; 195 84; 196 102; 197 62; 198 11; 
 199 22; 200 24; 201 54; 202 6; 203 14; 
 204 7; 205 11; 206 7; 207 39; 208 16; 
 209 31; 210 11; 211 65; 212 15; 213 46; 
 214 5; 215 8; 217 18; 218 9; 219 28; 
 220 10; 221 26; 223 22; 224 131; 225 24; 
 226 34; 227 5; 228 30; 229 21; 230 5; 
 231 21; 232 9; 233 32; 234 21; 235 17; 
 236 5; 237 10; 238 6; 239 6; 241 8; 
 242 9; 243 33; 244 27; 245 30; 246 5; 
 247 43; 248 10; 249 16; 257 36; 258 50; 
 259 53; 260 25; 261 24; 262 10; 263 11; 
 269 14; 270 10; 271 9; 272 18; 273 36; 
 274 11; 275 37; 276 19; 277 99; 278 29; 
 280 11; 281 1; 285 238; 286 69; 287 27; 
 289 4; 290 15; 291 10; 300 14; 301 51; 
 302 9; 303 33; 304 6; 305 3; 309 3; 
 318 38; 319 9; 324 6; 325 1; 330 3; 
 341 3; 342 6; 351 3; 352 1; 360 9; 
 368 5; 369 2; 375 18; 376 1; 377 3; 
 378 8; 381 4; 387 7; 388 1; 390 1; 
 391 4; 392 4; 393 6; 394 3; 395 7; 
 399 3; 407 2; 408 8; 412 4; 420 2; 
 422 1; 426 2; 433 3; 443 2; 453 6; 
 464 4; 470 6; 485 4; 486 7; 489 2; 
 490 1; 495 5; 498 3; 

Name: M000358_A228007-101-xxx_NA_824243,38_PRED_MDN35_FAME_Abscisic acid (1MEOX) (1TMS) BP
Synon: MST N: Abscisic acid (1MEOX) (1TMS) BP
Synon: RI: 824243,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A228007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A228007-101-xxx_
Synon: MST SEL MASS: 183|160|334|244|216
Synon: METB: M000358_(-)-_rare
Synon: METB N: (-)-ABA
Synon: METB N: (-)-abscisic acid
Synon: METB N: (+)-(S)-ABA
Synon: METB N: (+)-abscisic acid
Synon: METB N: (+)-S-ABA
Synon: METB N: (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
Synon: METB N: (2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Synon: METB N: (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Synon: METB N: (7E,9Z)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid
Synon: METB N: (7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid
Synon: METB N: (R)-abscisic acid
Synon: METB N: (S)-(+)-abscisic acid
Synon: METB N: 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-
Synon: METB N: 2-cis,4-trans-abscisic acid
Synon: METB N: 2-cis-abscisic acid
Synon: METB N: ABA
Synon: METB N: Abscisate;Abscisic acid;(+)-Abscisic acid
Synon: METB N: abscisic acid
Synon: METB N: Abscisic acid
Synon: METB N: abscisin II
Synon: METB N: Abscisinsaeure
Synon: METB N: Abszisinsaeure
Synon: METB N: acide abscissique
Synon: METB N: acido abscisico
Synon: METB N: MST
Synon: METB KEGG: C06082
Synon: METB MAPMAN: ABA
Synon: METB InChI: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1
Synon: METB InChIKey: JLIDBLDQVAYHNE-QHFMCZIYSA-N
Synon: METB CLASS: Acid (Abscisic)
Synon: METB: M000358_(+/-)-_correct
Synon: METB N: (-)-ABA
Synon: METB N: (-)-abscisic acid
Synon: METB N: (+)-(S)-ABA
Synon: METB N: (+)-abscisic acid
Synon: METB N: (+)-S-ABA
Synon: METB N: (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
Synon: METB N: (2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Synon: METB N: (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Synon: METB N: (7E,9Z)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid
Synon: METB N: (7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid
Synon: METB N: (R)-abscisic acid
Synon: METB N: (S)-(+)-abscisic acid
Synon: METB N: 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-
Synon: METB N: 2-cis,4-trans-abscisic acid
Synon: METB N: 2-cis-abscisic acid
Synon: METB N: ABA
Synon: METB N: Abscisate;Abscisic acid;(+)-Abscisic acid
Synon: METB N: abscisic acid
Synon: METB N: Abscisic acid
Synon: METB N: abscisin II
Synon: METB N: Abscisinsaeure
Synon: METB N: Abszisinsaeure
Synon: METB N: acide abscissique
Synon: METB N: acido abscisico
Synon: METB N: MST
Synon: METB KEGG: C06082
Synon: METB MAPMAN: ABA
Synon: METB InChI: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-
Synon: METB InChIKey: JLIDBLDQVAYHNE-LXGGSRJLSA-N
Synon: METB CLASS: Acid (Abscisic)
Synon: METB: M000358_(+)-_preferred
Synon: METB N: (-)-ABA
Synon: METB N: (-)-abscisic acid
Synon: METB N: (+)-(S)-ABA
Synon: METB N: (+)-abscisic acid
Synon: METB N: (+)-S-ABA
Synon: METB N: (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
Synon: METB N: (2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Synon: METB N: (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Synon: METB N: (7E,9Z)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid
Synon: METB N: (7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid
Synon: METB N: (R)-abscisic acid
Synon: METB N: (S)-(+)-abscisic acid
Synon: METB N: 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-
Synon: METB N: 2-cis,4-trans-abscisic acid
Synon: METB N: 2-cis-abscisic acid
Synon: METB N: ABA
Synon: METB N: Abscisate;Abscisic acid;(+)-Abscisic acid
Synon: METB N: abscisic acid
Synon: METB N: Abscisic acid
Synon: METB N: abscisin II
Synon: METB N: Abscisinsaeure
Synon: METB N: Abszisinsaeure
Synon: METB N: acide abscissique
Synon: METB N: acido abscisico
Synon: METB N: MST
Synon: METB CAS: 21293-29-8
Synon: METB KEGG: C06082
Synon: METB MAPMAN: ABA
Synon: METB InChI: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1
Synon: METB InChIKey: JLIDBLDQVAYHNE-YKALOCIXSA-N
Synon: METB CLASS: Acid (Abscisic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2effd653-5e6b-41b0-9a5e-5d067a298247.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H31NO4Si
MW: 365,540
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1987
Num Peaks: 222
 70 56; 71 42; 72 80; 76 178; 77 558; 
 78 134; 79 388; 80 139; 81 168; 82 196; 
 83 169; 84 54; 85 39; 86 9; 87 13; 
 88 12; 89 232; 90 52; 91 664; 92 183; 
 93 298; 94 613; 95 289; 96 64; 97 90; 
 98 26; 99 30; 100 14; 101 17; 102 28; 
 103 116; 104 61; 105 270; 106 230; 107 268; 
 108 201; 109 114; 110 98; 111 36; 112 15; 
 113 18; 114 13; 115 176; 116 126; 117 283; 
 118 113; 119 175; 120 109; 121 141; 122 131; 
 123 70; 124 49; 125 37; 126 27; 127 43; 
 128 73; 129 74; 130 119; 131 171; 132 238; 
 133 196; 134 199; 135 169; 136 87; 137 33; 
 138 39; 139 17; 140 27; 141 47; 142 57; 
 143 77; 144 117; 145 112; 146 229; 150 78; 
 151 32; 152 47; 153 34; 154 409; 155 79; 
 156 72; 157 73; 158 127; 159 128; 160 630; 
 161 211; 162 118; 163 44; 164 46; 165 32; 
 166 45; 167 59; 168 44; 169 210; 170 173; 
 171 85; 172 114; 173 133; 174 469; 175 128; 
 176 70; 177 18; 178 11; 179 13; 180 17; 
 181 27; 182 39; 183 1000; 184 211; 185 106; 
 186 82; 187 56; 188 408; 189 80; 190 35; 
 191 14; 192 8; 193 8; 194 15; 195 13; 
 196 19; 197 20; 198 61; 199 49; 200 145; 
 201 94; 202 219; 203 262; 204 64; 205 12; 
 206 17; 207 16; 208 17; 209 11; 210 31; 
 211 31; 212 19; 213 14; 214 41; 215 27; 
 216 380; 217 85; 218 46; 219 22; 220 25; 
 221 11; 222 4; 223 11; 224 9; 225 8; 
 226 49; 227 23; 228 63; 229 57; 230 22; 
 231 6; 232 26; 233 21; 234 44; 235 15; 
 236 5; 237 3; 240 3; 241 4; 242 16; 
 243 46; 244 400; 245 71; 246 16; 247 13; 
 248 25; 249 10; 250 8; 251 3; 253 6; 
 257 27; 258 26; 259 7; 260 19; 261 5; 
 262 10; 263 11; 264 14; 265 17; 266 7; 
 267 2; 273 4; 274 11; 275 22; 276 11; 
 277 8; 278 22; 279 4; 290 19; 291 6; 
 292 5; 293 5; 301 3; 303 2; 304 4; 
 305 1; 306 71; 307 18; 308 5; 309 1; 
 316 5; 317 4; 318 21; 319 8; 320 2; 
 321 1; 322 7; 323 2; 333 7; 334 180; 
 335 50; 336 12; 347 5; 350 7; 351 2; 
 365 15; 366 5; 

Name: M000358_A228008-101-xxx_NA_834411,44_PRED_MDN35_FAME_Abscisic acid (1MEOX) (1TMS) MP
Synon: MST N: Abscisic acid (1MEOX) (1TMS) MP
Synon: RI: 834411,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A228008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A228008-101-xxx_
Synon: MST SEL MASS: 183|160|334|244|216
Synon: METB: M000358_(-)-_rare
Synon: METB N: (-)-ABA
Synon: METB N: (-)-abscisic acid
Synon: METB N: (+)-(S)-ABA
Synon: METB N: (+)-abscisic acid
Synon: METB N: (+)-S-ABA
Synon: METB N: (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
Synon: METB N: (2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Synon: METB N: (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Synon: METB N: (7E,9Z)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid
Synon: METB N: (7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid
Synon: METB N: (R)-abscisic acid
Synon: METB N: (S)-(+)-abscisic acid
Synon: METB N: 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-
Synon: METB N: 2-cis,4-trans-abscisic acid
Synon: METB N: 2-cis-abscisic acid
Synon: METB N: ABA
Synon: METB N: Abscisate;Abscisic acid;(+)-Abscisic acid
Synon: METB N: abscisic acid
Synon: METB N: Abscisic acid
Synon: METB N: abscisin II
Synon: METB N: Abscisinsaeure
Synon: METB N: Abszisinsaeure
Synon: METB N: acide abscissique
Synon: METB N: acido abscisico
Synon: METB N: MST
Synon: METB KEGG: C06082
Synon: METB MAPMAN: ABA
Synon: METB InChI: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1
Synon: METB InChIKey: JLIDBLDQVAYHNE-QHFMCZIYSA-N
Synon: METB CLASS: Acid (Abscisic)
Synon: METB: M000358_(+/-)-_correct
Synon: METB N: (-)-ABA
Synon: METB N: (-)-abscisic acid
Synon: METB N: (+)-(S)-ABA
Synon: METB N: (+)-abscisic acid
Synon: METB N: (+)-S-ABA
Synon: METB N: (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
Synon: METB N: (2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Synon: METB N: (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Synon: METB N: (7E,9Z)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid
Synon: METB N: (7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid
Synon: METB N: (R)-abscisic acid
Synon: METB N: (S)-(+)-abscisic acid
Synon: METB N: 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-
Synon: METB N: 2-cis,4-trans-abscisic acid
Synon: METB N: 2-cis-abscisic acid
Synon: METB N: ABA
Synon: METB N: Abscisate;Abscisic acid;(+)-Abscisic acid
Synon: METB N: abscisic acid
Synon: METB N: Abscisic acid
Synon: METB N: abscisin II
Synon: METB N: Abscisinsaeure
Synon: METB N: Abszisinsaeure
Synon: METB N: acide abscissique
Synon: METB N: acido abscisico
Synon: METB N: MST
Synon: METB KEGG: C06082
Synon: METB MAPMAN: ABA
Synon: METB InChI: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-
Synon: METB InChIKey: JLIDBLDQVAYHNE-LXGGSRJLSA-N
Synon: METB CLASS: Acid (Abscisic)
Synon: METB: M000358_(+)-_preferred
Synon: METB N: (-)-ABA
Synon: METB N: (-)-abscisic acid
Synon: METB N: (+)-(S)-ABA
Synon: METB N: (+)-abscisic acid
Synon: METB N: (+)-S-ABA
Synon: METB N: (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
Synon: METB N: (2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Synon: METB N: (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Synon: METB N: (7E,9Z)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid
Synon: METB N: (7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid
Synon: METB N: (R)-abscisic acid
Synon: METB N: (S)-(+)-abscisic acid
Synon: METB N: 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-
Synon: METB N: 2-cis,4-trans-abscisic acid
Synon: METB N: 2-cis-abscisic acid
Synon: METB N: ABA
Synon: METB N: Abscisate;Abscisic acid;(+)-Abscisic acid
Synon: METB N: abscisic acid
Synon: METB N: Abscisic acid
Synon: METB N: abscisin II
Synon: METB N: Abscisinsaeure
Synon: METB N: Abszisinsaeure
Synon: METB N: acide abscissique
Synon: METB N: acido abscisico
Synon: METB N: MST
Synon: METB CAS: 21293-29-8
Synon: METB KEGG: C06082
Synon: METB MAPMAN: ABA
Synon: METB InChI: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1
Synon: METB InChIKey: JLIDBLDQVAYHNE-YKALOCIXSA-N
Synon: METB CLASS: Acid (Abscisic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cb04fa8f-056c-493f-84ec-36371853342b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H31NO4Si
MW: 365,540
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1988
Num Peaks: 230
 70 81; 71 40; 72 102; 76 255; 77 581; 
 78 137; 79 372; 80 165; 81 167; 82 206; 
 83 156; 84 61; 85 36; 86 12; 87 18; 
 88 44; 89 235; 90 58; 91 637; 92 157; 
 93 325; 94 631; 95 326; 96 84; 97 102; 
 98 41; 99 49; 100 16; 101 31; 102 30; 
 103 124; 104 74; 105 302; 106 254; 107 310; 
 108 225; 109 127; 110 105; 111 36; 112 20; 
 113 19; 114 11; 115 203; 116 157; 117 313; 
 118 195; 119 210; 120 122; 121 159; 122 153; 
 123 82; 124 54; 125 47; 126 28; 127 53; 
 128 89; 129 163; 130 161; 131 233; 132 378; 
 133 235; 134 209; 135 183; 136 87; 137 28; 
 138 36; 139 23; 140 31; 141 56; 142 68; 
 143 115; 144 154; 145 212; 146 278; 150 132; 
 151 43; 152 54; 153 48; 154 388; 155 85; 
 156 84; 157 93; 158 132; 159 168; 160 625; 
 161 239; 162 119; 163 53; 164 26; 165 25; 
 166 44; 167 46; 168 58; 169 272; 170 212; 
 171 114; 172 133; 173 167; 174 459; 175 130; 
 176 73; 177 21; 178 16; 179 13; 180 20; 
 181 26; 182 50; 183 1000; 184 223; 185 121; 
 186 95; 187 67; 188 389; 189 94; 190 49; 
 191 18; 192 9; 193 8; 194 16; 195 22; 
 196 19; 197 25; 198 86; 199 73; 200 157; 
 201 113; 202 205; 203 321; 204 81; 205 18; 
 206 18; 207 22; 208 20; 209 20; 210 30; 
 211 61; 212 29; 213 18; 214 43; 215 35; 
 216 392; 217 90; 218 63; 219 29; 220 37; 
 221 7; 222 6; 223 13; 224 23; 225 11; 
 226 75; 227 29; 228 83; 229 68; 230 30; 
 231 13; 232 37; 233 30; 234 49; 235 16; 
 236 6; 239 4; 240 4; 241 12; 242 17; 
 243 66; 244 370; 245 73; 246 43; 247 23; 
 248 27; 249 12; 250 8; 251 5; 256 18; 
 257 26; 258 32; 259 13; 260 26; 261 12; 
 262 16; 263 18; 264 20; 265 10; 266 4; 
 269 1; 272 7; 273 8; 274 17; 275 23; 
 276 13; 277 6; 278 15; 279 6; 284 4; 
 285 3; 288 5; 289 1; 290 17; 291 9; 
 292 4; 293 6; 300 7; 301 5; 304 2; 
 305 6; 306 88; 307 22; 308 6; 315 4; 
 316 10; 317 8; 318 23; 319 10; 322 6; 
 323 2; 332 4; 333 8; 334 172; 335 48; 
 336 14; 337 6; 339 5; 342 29; 350 3; 
 351 1; 365 14; 366 5; 378 1; 406 1; 

Name: M000000_A228009-101-xxx_NA_854804,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 854804,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A228009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A228009-101-xxx_
Synon: MST SEL MASS: 183|160|334|244|216
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/adb21e0c-9ed5-48bc-930a-f75eae000568.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H31NO4Si
MW: 365,540
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1989
Num Peaks: 201
 85 19; 86 3; 87 30; 88 24; 89 279; 
 90 54; 91 787; 92 239; 93 317; 94 845; 
 95 400; 96 61; 97 68; 98 24; 99 45; 
 100 8; 101 16; 102 25; 103 133; 104 74; 
 105 292; 106 247; 107 320; 108 238; 109 133; 
 110 151; 111 42; 112 22; 113 14; 114 7; 
 115 204; 116 144; 117 316; 118 146; 119 183; 
 120 137; 121 186; 122 155; 123 80; 124 67; 
 125 40; 126 35; 127 38; 128 77; 129 80; 
 130 115; 131 166; 132 265; 133 198; 134 238; 
 135 220; 136 123; 137 38; 138 53; 139 25; 
 140 42; 141 56; 142 73; 143 95; 144 147; 
 145 143; 146 305; 150 136; 151 40; 152 57; 
 153 40; 154 778; 155 127; 156 92; 157 77; 
 158 162; 159 152; 160 1000; 161 310; 162 201; 
 163 63; 164 47; 165 31; 166 61; 167 49; 
 168 44; 169 96; 170 166; 171 81; 172 143; 
 173 132; 174 534; 175 163; 176 113; 177 21; 
 178 11; 180 28; 181 40; 182 45; 183 519; 
 184 164; 185 88; 186 94; 187 62; 188 681; 
 189 126; 190 54; 191 18; 192 7; 194 25; 
 196 15; 197 19; 198 75; 199 57; 200 175; 
 201 115; 202 428; 203 299; 204 66; 205 6; 
 206 32; 207 32; 208 161; 209 24; 210 49; 
 211 62; 212 32; 213 10; 214 44; 215 26; 
 216 490; 217 127; 218 72; 219 40; 220 24; 
 221 15; 223 2; 224 5; 225 5; 226 63; 
 227 25; 228 72; 229 105; 230 30; 232 28; 
 233 37; 234 41; 235 15; 236 10; 238 2; 
 242 18; 243 56; 244 649; 245 118; 246 21; 
 247 3; 248 45; 249 11; 250 6; 258 41; 
 260 14; 261 6; 262 10; 263 7; 264 15; 
 265 6; 271 4; 272 4; 273 3; 274 7; 
 275 16; 276 10; 277 8; 278 77; 279 17; 
 288 2; 290 14; 291 9; 292 6; 301 5; 
 303 5; 306 52; 307 11; 308 4; 316 3; 
 318 22; 319 11; 321 4; 322 11; 327 2; 
 334 340; 335 95; 336 22; 345 1; 350 15; 
 351 2; 365 3; 367 3; 384 2; 388 1; 
 412 10; 437 2; 458 3; 461 2; 487 4; 
 496 2; 

Name: M000530_A228011-101-xxx_NA_801298,94_PRED_MDN35_FAME_Tetradecane-1,14-dioic acid (2TMS)
Synon: MST N: Tetradecane-1,14-dioic acid (2TMS)
Synon: RI: 801298,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A228011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A228011-101-xxx_
Synon: MST SEL MASS: 387|271|149|343|371
Synon: METB: M000530_n-_preferred
Synon: METB N: Tetradecane-1,14-dioic acid
Synon: METB CAS: 821-38-5
Synon: METB InChI: InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
Synon: METB InChIKey: HQHCYKULIHKCEB-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Dicarboxylic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c959688a-4cdb-4e3e-9edf-0614310e861d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H42O4Si2
MW: 402,717
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1990
Num Peaks: 200
 70 36; 71 83; 72 159; 76 228; 77 209; 
 78 13; 79 149; 80 26; 81 467; 82 46; 
 83 364; 84 109; 85 126; 86 46; 87 30; 
 88 20; 89 66; 90 10; 91 66; 92 10; 
 93 182; 94 33; 95 523; 96 76; 97 344; 
 98 245; 99 113; 100 13; 101 43; 102 10; 
 103 20; 104 3; 105 76; 106 10; 107 159; 
 108 36; 109 175; 110 33; 111 142; 112 89; 
 113 26; 114 3; 115 30; 116 212; 117 904; 
 118 93; 119 96; 120 13; 121 199; 122 26; 
 123 70; 124 23; 125 76; 126 50; 127 17; 
 128 10; 129 1000; 130 142; 131 232; 132 113; 
 133 149; 134 26; 135 86; 136 13; 137 36; 
 138 20; 139 40; 140 33; 141 13; 142 10; 
 143 93; 144 13; 145 129; 146 23; 150 76; 
 151 60; 152 17; 153 13; 154 17; 155 23; 
 156 53; 157 46; 158 10; 159 40; 160 7; 
 161 20; 162 20; 163 123; 164 20; 165 13; 
 166 20; 167 13; 168 3; 169 20; 170 195; 
 171 76; 172 20; 173 33; 174 13; 175 13; 
 176 7; 177 23; 178 3; 179 7; 180 10; 
 181 73; 182 10; 183 13; 184 60; 185 66; 
 186 33; 187 60; 188 26; 189 30; 190 10; 
 191 10; 193 7; 194 13; 195 10; 196 3; 
 197 10; 198 33; 199 33; 200 7; 201 36; 
 202 10; 203 36; 204 828; 205 199; 206 79; 
 207 10; 211 3; 212 7; 213 13; 214 3; 
 215 63; 216 13; 217 517; 218 116; 219 50; 
 220 10; 221 10; 222 56; 223 20; 224 3; 
 225 3; 226 3; 227 13; 228 3; 229 17; 
 230 3; 231 23; 232 7; 233 3; 239 7; 
 241 66; 242 13; 243 7; 245 3; 246 3; 
 253 3; 255 40; 256 30; 257 10; 258 13; 
 259 13; 260 3; 261 3; 267 3; 269 40; 
 270 20; 271 222; 272 46; 273 23; 274 3; 
 279 20; 280 3; 287 7; 295 7; 297 3; 
 301 3; 312 7; 313 7; 315 13; 316 3; 
 329 3; 343 36; 344 13; 345 3; 369 3; 
 370 7; 371 36; 372 17; 373 7; 386 17; 
 387 377; 388 129; 389 50; 390 10; 402 7; 

Name: M001064_A228013-101-xxx_NA_801250,88_PRED_MDN35_FAME_Muramic acid, N-acetyl- (1MEOX) (4TMS) BP
Synon: MST N: Muramic acid, N-acetyl- (1MEOX) (4TMS) BP
Synon: RI: 801250,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A228013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A228013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001064_NA_correct
Synon: METB N: Muramic acid, N-acetyl-
Synon: METB KEGG: C02713
Synon: METB InChI: InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4?,6-,7-,8-,9-,11+/m1/s1
Synon: METB InChIKey: MNLRQHMNZILYPY-IWLMJBTDSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ec264040-828e-477e-b12b-403c019b390d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H54N2O8Si4
MW: 611,037
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1991
Num Peaks: 360
 70 102; 71 58; 72 187; 76 95; 77 88; 
 78 12; 79 17; 80 23; 81 62; 82 64; 
 83 53; 84 81; 85 78; 86 130; 87 1000; 
 88 86; 89 295; 90 60; 91 46; 92 9; 
 93 22; 94 12; 95 25; 96 49; 97 54; 
 98 36; 99 77; 100 72; 101 135; 102 41; 
 103 627; 104 64; 105 81; 106 21; 107 19; 
 108 8; 109 26; 110 39; 111 72; 112 69; 
 113 61; 114 63; 115 76; 116 178; 117 758; 
 118 93; 119 79; 120 11; 121 13; 122 11; 
 123 21; 124 16; 125 15; 126 21; 127 28; 
 128 40; 129 759; 130 177; 131 175; 132 161; 
 133 261; 134 42; 135 46; 136 7; 137 33; 
 138 17; 139 16; 140 18; 141 55; 142 33; 
 143 81; 144 114; 145 81; 150 17; 151 16; 
 152 17; 153 28; 154 107; 155 65; 156 32; 
 157 228; 158 49; 159 55; 160 28; 161 40; 
 162 8; 163 190; 164 25; 165 27; 166 7; 
 167 15; 168 22; 169 35; 170 45; 171 83; 
 172 22; 173 21; 174 10; 175 22; 176 5; 
 177 10; 178 10; 179 17; 180 9; 181 56; 
 182 16; 183 28; 184 32; 185 17; 186 138; 
 187 32; 188 18; 189 59; 190 16; 191 71; 
 192 16; 193 11; 194 5; 195 24; 196 16; 
 197 13; 198 13; 199 11; 200 9; 201 29; 
 202 233; 203 36; 204 61; 205 342; 206 69; 
 207 42; 208 8; 209 8; 210 19; 211 14; 
 212 14; 213 103; 214 29; 215 18; 216 9; 
 217 212; 218 82; 219 55; 220 13; 221 20; 
 222 7; 223 22; 224 4; 225 6; 226 5; 
 227 12; 228 11; 229 43; 230 15; 231 64; 
 232 14; 233 10; 234 6; 235 62; 236 14; 
 237 22; 238 8; 239 7; 240 10; 241 13; 
 242 12; 243 53; 244 22; 245 54; 246 14; 
 247 8; 248 2; 249 1; 250 1; 251 1; 
 252 1; 253 3; 254 3; 255 28; 256 14; 
 257 8; 258 5; 260 1; 261 21; 262 5; 
 265 0; 266 0; 267 4; 268 8; 269 11; 
 270 6; 271 5; 272 6; 273 15; 274 9; 
 275 6; 276 4; 277 49; 278 13; 279 6; 
 280 1; 281 1; 282 3; 283 4; 284 7; 
 285 34; 286 15; 287 8; 288 4; 289 14; 
 290 4; 291 10; 292 4; 293 2; 294 0; 
 295 0; 296 0; 297 2; 298 1; 299 4; 
 300 7; 301 16; 302 6; 303 27; 304 8; 
 305 1; 306 2; 307 18; 308 5; 309 4; 
 310 1; 311 2; 312 4; 313 5; 314 15; 
 315 8; 316 4; 317 6; 318 14; 319 8; 
 320 3; 321 1; 322 0; 324 0; 325 0; 
 326 2; 327 23; 328 8; 331 5; 332 3; 
 333 2; 334 5; 335 1; 336 0; 337 0; 
 339 0; 340 1; 341 1; 342 1; 343 2; 
 344 1; 345 3; 346 66; 347 21; 348 11; 
 349 42; 350 15; 351 7; 352 1; 353 1; 
 354 0; 356 0; 357 1; 358 4; 359 1; 
 363 1; 365 2; 366 1; 367 0; 368 0; 
 369 1; 370 0; 371 1; 372 5; 373 2; 
 374 1; 375 0; 376 1; 377 0; 381 0; 
 383 0; 385 1; 387 0; 388 1; 389 0; 
 390 7; 391 123; 392 50; 393 22; 394 6; 
 395 1; 397 0; 399 3; 400 1; 401 1; 
 402 0; 403 2; 404 4; 405 44; 406 17; 
 407 6; 408 0; 412 0; 415 0; 416 1; 
 417 8; 418 3; 419 1; 420 0; 423 0; 
 426 0; 430 0; 431 1; 432 0; 433 0; 
 435 0; 440 0; 446 0; 447 0; 449 1; 
 450 1; 451 0; 454 0; 459 0; 462 0; 
 464 0; 468 0; 473 1; 474 1; 475 0; 
 487 0; 493 0; 505 0; 506 0; 507 0; 
 531 0; 536 0; 552 0; 556 0; 563 0; 
 570 0; 579 0; 584 0; 593 0; 594 3; 
 595 13; 596 10; 597 4; 598 2; 599 0; 

Name: M000000_A228014-101-xxx_NA_802281_PRED_MDN35_FAME_D228685
Synon: MST N: D228685
Synon: RI: 802281
Synon: RI MDN35 FAME: PRED
Synon: MST: A228014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A228014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e40a7be6-0812-442f-8301-c01f870ca40d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1992
Num Peaks: 197
 70 10; 71 13; 72 43; 76 28; 77 28; 
 78 4; 79 8; 80 116; 81 41; 82 5; 
 83 11; 84 12; 85 24; 86 8; 87 18; 
 88 8; 89 66; 90 8; 91 5; 93 3; 
 94 8; 95 14; 96 5; 97 13; 98 10; 
 99 20; 100 5; 101 83; 102 18; 103 238; 
 104 23; 105 17; 106 3; 107 3; 108 3; 
 109 9; 110 13; 111 18; 112 5; 113 21; 
 114 8; 115 26; 116 44; 117 162; 118 20; 
 119 51; 120 8; 121 3; 122 5; 124 5; 
 125 5; 126 5; 127 20; 128 5; 129 242; 
 130 37; 131 90; 132 15; 133 146; 134 20; 
 135 16; 136 5; 137 3; 138 3; 139 3; 
 140 3; 141 5; 142 8; 143 60; 144 8; 
 145 18; 146 3; 150 8; 151 5; 152 23; 
 153 45; 154 107; 155 32; 156 10; 157 33; 
 158 5; 159 10; 160 3; 161 6; 162 3; 
 163 10; 164 3; 165 3; 166 3; 167 3; 
 168 10; 169 31; 170 15; 171 10; 172 3; 
 173 9; 174 3; 175 10; 176 3; 177 13; 
 178 3; 179 3; 180 3; 181 3; 182 3; 
 183 8; 184 3; 185 5; 187 3; 189 94; 
 190 25; 191 69; 192 13; 193 8; 194 3; 
 195 3; 196 3; 197 3; 198 151; 199 26; 
 200 8; 201 5; 202 3; 203 31; 204 1000; 
 205 208; 206 91; 207 19; 208 8; 209 3; 
 211 8; 212 5; 213 3; 215 6; 216 3; 
 217 344; 218 90; 219 40; 220 15; 221 13; 
 222 3; 223 3; 224 5; 227 3; 228 3; 
 229 10; 230 5; 231 26; 232 7; 233 8; 
 234 3; 236 3; 242 3; 243 20; 244 8; 
 245 8; 246 3; 247 3; 250 3; 255 3; 
 257 5; 258 3; 259 5; 265 3; 271 8; 
 272 3; 273 5; 274 3; 278 3; 284 8; 
 285 3; 286 3; 287 3; 291 10; 292 3; 
 293 3; 298 3; 305 13; 306 5; 307 3; 
 312 3; 317 5; 318 3; 319 10; 320 3; 
 321 3; 326 3; 331 3; 332 3; 333 5; 
 334 3; 345 5; 346 3; 352 3; 361 3; 
 442 5; 443 3; 

Name: M000000_A228015-101-xxx_NA_799350,31_PRED_MDN35_FAME_Unknown#sst-cgl-111
Synon: MST N: Unknown#sst-cgl-111
Synon: RI: 799350,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A228015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A228015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d37aadb1-375e-4820-be24-83b7cc109932.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1993
Num Peaks: 83
 70 3; 72 4; 76 4; 83 4; 85 3; 
 86 6; 87 5; 88 12; 89 3; 90 14; 
 91 4; 98 3; 100 57; 101 8; 102 12; 
 103 13; 104 8; 109 17; 110 3; 112 5; 
 114 25; 115 6; 116 7; 117 8; 118 3; 
 119 4; 126 7; 128 1000; 129 127; 130 57; 
 131 15; 132 10; 133 12; 134 2; 142 5; 
 144 6; 145 3; 146 11; 156 9; 157 4; 
 158 3; 160 14; 161 2; 162 9; 163 2; 
 164 2; 172 5; 174 8; 175 2; 176 14; 
 177 2; 188 27; 189 5; 190 25; 191 5; 
 202 105; 203 23; 205 5; 206 6; 216 5; 
 218 32; 219 65; 220 16; 221 10; 230 15; 
 231 2; 232 18; 233 3; 234 20; 235 2; 
 236 3; 245 37; 246 15; 247 4; 278 1; 
 280 4; 306 6; 307 2; 308 1; 335 2; 
 452 9; 453 4; 454 2; 

Name: M000000_A228016-101-xxx_NA_799811,69_PRED_MDN35_FAME_Unknown#sst-cgl-112
Synon: MST N: Unknown#sst-cgl-112
Synon: RI: 799811,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A228016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A228016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2d01eede-27d3-4422-9138-d976cfbb8062.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1994
Num Peaks: 55
 81 65; 133 208; 135 57; 139 35; 155 94; 
 191 62; 195 40; 204 1000; 205 208; 206 62; 
 207 179; 209 47; 211 476; 212 69; 213 45; 
 217 171; 221 437; 222 99; 223 42; 225 87; 
 227 154; 235 35; 243 253; 281 89; 283 50; 
 285 52; 294 60; 295 174; 296 37; 299 717; 
 300 223; 301 97; 309 30; 314 45; 315 402; 
 316 102; 317 47; 319 40; 328 412; 329 114; 
 330 52; 345 30; 355 30; 361 30; 369 57; 
 370 35; 371 89; 372 42; 373 77; 389 35; 
 437 35; 445 261; 446 102; 447 45; 509 20; 

Name: M000000_A229001-101-xxx_NA_801554,94_PRED_MDN35_FAME_NA229001
Synon: MST N: NA229001
Synon: RI: 801554,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A229001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A229001-101-xxx_
Synon: MST SEL MASS: 245|292|319|217|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f0a3dcae-a8c7-4f7c-b8d1-11579e5bfacd.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1996
Num Peaks: 70
 72 70; 80 43; 81 51; 83 179; 85 218; 
 89 214; 97 47; 101 133; 102 48; 103 1000; 
 104 89; 113 41; 117 442; 119 70; 129 390; 
 130 70; 131 165; 132 25; 133 344; 134 42; 
 135 33; 143 83; 145 42; 155 18; 156 32; 
 157 140; 158 59; 159 38; 160 225; 161 43; 
 163 45; 169 46; 175 32; 187 33; 189 174; 
 190 46; 191 163; 203 36; 204 818; 205 475; 
 206 113; 207 57; 215 14; 217 643; 218 141; 
 219 72; 221 50; 229 44; 233 38; 243 37; 
 244 22; 245 414; 246 86; 247 45; 257 62; 
 271 31; 291 42; 292 158; 293 52; 294 24; 
 305 42; 306 21; 307 56; 319 220; 320 73; 
 321 32; 335 50; 347 31; 357 25; 359 25; 

Name: M000000_A229003-101-xxx_NA_803327,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 803327,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A229003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A229003-101-xxx_
Synon: MST SEL MASS: 217|103|369|315|387
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f2fef895-bdf9-4424-8ad6-e6bbc815ee87.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1997
Num Peaks: 98
 70 17; 72 38; 77 42; 83 8; 87 17; 
 89 29; 93 17; 97 21; 100 8; 101 33; 
 103 629; 104 38; 105 12; 113 8; 115 17; 
 116 21; 117 208; 118 8; 127 8; 129 346; 
 130 21; 131 79; 133 204; 134 21; 143 50; 
 145 4; 155 8; 157 71; 168 12; 169 154; 
 170 25; 171 12; 173 4; 180 21; 183 33; 
 189 38; 191 92; 192 17; 193 12; 203 17; 
 204 29; 205 88; 206 8; 207 4; 211 79; 
 215 12; 217 683; 218 142; 219 67; 225 8; 
 226 4; 227 21; 229 25; 230 29; 231 21; 
 232 8; 243 46; 255 12; 257 29; 259 67; 
 260 4; 272 71; 273 8; 277 4; 283 12; 
 285 4; 286 4; 299 492; 300 125; 301 62; 
 307 8; 308 8; 314 25; 315 1000; 316 250; 
 317 100; 319 50; 320 8; 324 4; 329 8; 
 331 8; 333 4; 337 4; 348 8; 369 83; 
 370 4; 373 4; 387 88; 388 42; 389 25; 
 393 8; 421 8; 449 4; 459 29; 460 8; 
 476 4; 483 4; 588 4; 

Name: M001066_A229004-101-xxx_NA_840751,19_TRUE_MDN35_FAME_Hyoscyamine (1TMS)
Synon: MST N: Hyoscyamine (1TMS)
Synon: RI: 840751,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A229004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A229004-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001066_NA_correct
Synon: METB N: Hyoscyamine
Synon: METB KEGG: C01479
Synon: METB InChI: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1
Synon: METB InChIKey: RKUNBYITZUJHSG-LGGPCSOHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bd96ff34-c742-4d4d-99e1-2e286a0352e0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H31NO3Si
MW: 361,551
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1998
Num Peaks: 266
 70 35; 71 5; 72 7; 76 12; 77 53; 
 78 53; 79 22; 80 25; 81 79; 82 385; 
 83 388; 84 54; 85 5; 86 1; 87 2; 
 88 2; 89 12; 90 19; 91 43; 92 6; 
 93 39; 94 268; 95 129; 96 169; 97 33; 
 98 9; 99 1; 100 0; 101 4; 102 7; 
 103 65; 104 126; 105 18; 106 3; 107 5; 
 108 16; 109 5; 110 4; 111 1; 112 2; 
 113 1; 114 1; 115 3; 116 1; 117 2; 
 118 12; 119 2; 120 2; 121 3; 122 16; 
 123 42; 124 1000; 125 108; 126 6; 127 1; 
 128 1; 129 1; 130 1; 131 3; 132 1; 
 133 2; 134 0; 135 1; 136 1; 137 2; 
 138 1; 139 1; 140 99; 141 9; 142 2; 
 143 1; 144 1; 145 4; 146 1; 150 1; 
 151 0; 152 0; 153 0; 154 0; 155 0; 
 156 0; 157 0; 158 0; 159 1; 160 0; 
 161 4; 162 1; 163 6; 164 1; 165 0; 
 166 0; 167 0; 168 0; 169 0; 170 0; 
 171 0; 172 0; 173 0; 174 0; 175 1; 
 176 0; 177 4; 178 4; 179 1; 180 0; 
 181 0; 182 0; 183 0; 184 0; 185 0; 
 186 0; 187 0; 189 0; 190 1; 191 0; 
 192 2; 193 9; 194 2; 195 1; 196 0; 
 197 0; 198 0; 199 0; 200 2; 201 0; 
 202 0; 205 1; 206 0; 207 0; 208 1; 
 209 0; 210 0; 211 0; 212 0; 213 0; 
 214 0; 216 0; 217 0; 218 0; 219 0; 
 220 0; 221 0; 222 0; 223 2; 224 0; 
 225 0; 226 0; 227 0; 228 0; 230 0; 
 231 0; 232 0; 233 0; 235 0; 236 0; 
 237 0; 238 0; 239 0; 240 0; 241 0; 
 242 0; 243 0; 244 0; 245 0; 246 0; 
 247 0; 248 0; 249 0; 254 0; 256 0; 
 257 0; 258 0; 259 0; 260 0; 261 0; 
 262 0; 263 0; 265 0; 268 0; 270 0; 
 271 0; 272 3; 273 0; 274 0; 275 0; 
 276 0; 277 0; 279 0; 281 0; 284 0; 
 285 0; 286 0; 292 0; 293 0; 303 0; 
 305 0; 323 0; 330 0; 332 0; 333 0; 
 334 0; 337 0; 345 0; 346 0; 347 0; 
 356 0; 357 0; 358 0; 359 0; 360 1; 
 361 21; 362 6; 363 2; 364 0; 365 0; 
 369 0; 371 0; 379 0; 381 0; 383 0; 
 384 0; 386 0; 388 0; 401 0; 402 0; 
 405 0; 406 0; 418 0; 420 0; 421 0; 
 422 0; 427 0; 431 0; 435 0; 438 0; 
 440 0; 455 0; 458 0; 459 0; 460 0; 
 462 0; 472 0; 483 0; 484 0; 486 0; 
 487 0; 507 0; 509 0; 512 0; 519 0; 
 520 0; 528 0; 532 0; 545 0; 546 0; 
 562 0; 568 0; 570 0; 573 0; 576 0; 
 577 0; 582 0; 587 0; 591 0; 592 0; 
 597 0; 

Name: M000000_A229006-101-xxx_NA_804054,5_PRED_MDN35_FAME_Unknown#sst-cgl-114
Synon: MST N: Unknown#sst-cgl-114
Synon: RI: 804054,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A229006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A229006-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/04146f52-1b81-4846-964c-ac3a67e05dab.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 1999
Num Peaks: 182
 70 5; 72 34; 76 7; 82 53; 83 7; 
 84 9; 85 9; 87 9; 89 130; 90 11; 
 91 9; 94 5; 98 9; 99 11; 100 14; 
 101 41; 103 741; 104 66; 105 48; 106 5; 
 108 5; 110 5; 112 5; 113 32; 114 21; 
 115 16; 116 16; 117 121; 118 14; 119 18; 
 126 14; 127 9; 128 25; 129 124; 130 23; 
 131 50; 133 165; 134 23; 135 18; 137 5; 
 138 7; 140 7; 142 192; 143 43; 144 14; 
 151 11; 152 7; 154 14; 155 5; 156 18; 
 157 21; 158 25; 159 9; 163 34; 165 7; 
 166 5; 167 5; 168 14; 170 16; 172 9; 
 173 542; 174 78; 175 37; 177 7; 178 2; 
 180 21; 181 11; 182 9; 188 5; 189 64; 
 190 16; 191 53; 192 9; 193 16; 195 16; 
 196 16; 197 7; 198 18; 201 9; 202 16; 
 203 11; 205 108; 206 21; 207 30; 208 9; 
 209 7; 210 7; 211 48; 212 9; 213 7; 
 217 343; 218 71; 219 34; 221 23; 226 14; 
 227 16; 228 11; 229 23; 230 14; 236 27; 
 240 9; 241 16; 242 9; 243 9; 244 50; 
 245 14; 255 5; 256 11; 257 5; 262 16; 
 266 9; 268 27; 270 11; 272 7; 275 2; 
 277 34; 278 11; 283 14; 285 23; 286 46; 
 287 14; 288 7; 291 16; 299 423; 300 119; 
 301 62; 302 21; 305 9; 306 11; 307 43; 
 308 11; 313 9; 314 18; 315 432; 316 108; 
 317 57; 318 21; 319 25; 320 7; 321 2; 
 326 5; 328 9; 329 5; 340 2; 342 7; 
 343 5; 354 76; 355 21; 356 9; 358 5; 
 360 5; 371 5; 373 14; 374 21; 375 7; 
 376 5; 384 7; 385 5; 386 7; 387 1000; 
 388 334; 389 201; 390 50; 391 11; 392 14; 
 394 5; 396 14; 397 2; 398 2; 408 5; 
 414 66; 415 30; 416 16; 417 7; 420 2; 
 427 5; 428 7; 461 5; 470 5; 484 23; 
 485 7; 502 2; 

Name: M000000_A230001-101-xxx_NA_799650,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 799650,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A230001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A230001-101-xxx_
Synon: MST SEL MASS: 204|337|217|103|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ab843eb6-0148-446c-a9cc-f64cd931148d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2000
Num Peaks: 65
 78 22; 87 18; 89 16; 101 70; 103 329; 
 104 31; 116 15; 117 79; 118 16; 129 169; 
 130 47; 131 62; 133 43; 134 22; 135 22; 
 143 15; 154 25; 161 13; 163 12; 189 43; 
 191 107; 192 28; 202 15; 203 47; 204 1000; 
 205 209; 206 71; 217 175; 218 62; 219 74; 
 223 10; 231 31; 232 15; 240 12; 242 12; 
 243 25; 258 9; 274 22; 280 9; 281 22; 
 286 12; 293 15; 295 12; 296 19; 297 13; 
 298 13; 303 18; 319 21; 324 13; 331 18; 
 337 104; 338 37; 359 12; 382 10; 383 10; 
 414 15; 450 16; 464 10; 489 27; 493 24; 
 494 13; 511 13; 512 19; 574 6; 579 6; 

Name: M000000_A230002-101-xxx_NA_803969,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 803969,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A230002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A230002-101-xxx_
Synon: MST SEL MASS: 159|247|292|317|275
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e89a28d2-46c7-4938-a4cc-f7edc2d4abb3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2001
Num Peaks: 93
 71 55; 72 90; 76 40; 77 45; 79 50; 
 81 50; 82 30; 83 80; 84 20; 85 250; 
 86 20; 87 25; 88 20; 89 470; 90 35; 
 91 40; 93 25; 95 30; 99 35; 100 30; 
 101 295; 102 40; 103 1000; 104 90; 105 60; 
 107 20; 111 250; 113 55; 115 75; 116 205; 
 117 190; 118 25; 119 35; 129 400; 130 60; 
 131 310; 132 50; 133 375; 134 45; 135 40; 
 143 115; 144 20; 145 30; 146 170; 157 35; 
 159 910; 160 120; 161 65; 163 55; 169 155; 
 170 25; 171 50; 172 20; 173 30; 175 70; 
 177 20; 185 35; 187 20; 189 85; 190 20; 
 191 105; 192 20; 199 55; 203 40; 204 925; 
 205 205; 206 80; 207 20; 217 145; 218 70; 
 219 150; 220 35; 221 25; 233 25; 245 20; 
 246 50; 247 290; 248 65; 249 30; 250 40; 
 257 20; 262 40; 275 120; 276 25; 277 20; 
 292 210; 293 65; 294 30; 317 105; 318 30; 
 337 40; 375 35; 376 20; 

Name: M000509_A230003-101-xxx_NA_762927,75_TRUE_MDN35_FAME_Fructose-1-phosphate (1MEOX) (6TMS) MP
Synon: MST N: Fructose-1-phosphate (1MEOX) (6TMS) MP
Synon: RI: 762927,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A230003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A230003-101-xxx_
Synon: MST SEL MASS: 173|484|217|387|244
Synon: METB: M000509_DL-_correct
Synon: METB N: D-Fructose 1-phosphate sodium
Synon: METB N: D-Fructose 1-phosphate sodium salt
Synon: METB N: Fructose-1-phosphate
Synon: METB KEGG: C02888
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)
Synon: METB InChIKey: ZKLLSNQJRLJIGT-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000509_D-_preferred
Synon: METB N: D-Fructose 1-phosphate sodium
Synon: METB N: D-Fructose 1-phosphate sodium salt
Synon: METB N: Fructose 1-phosphate sodium
Synon: METB N: Fructose-1-phosphate
Synon: METB CAS: 103213-46-3
Synon: METB KEGG: C01094
Synon: METB InChI: InChI=1S/C6H13O9P.Na/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13;/h3-5,7-10H,1-2H2,(H2,11,12,13);
Synon: METB InChIKey: WUTTYKYHNBHVOM-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f52c4f5e-5e63-47c1-8e7b-3dd9b9142fc0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H64NO9PSi6
MW: 722,264
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2002
Num Peaks: 180
 70 26; 71 23; 72 87; 76 20; 77 55; 
 81 13; 82 136; 83 24; 84 48; 85 24; 
 87 23; 88 16; 89 322; 90 27; 91 19; 
 98 20; 99 24; 100 39; 101 102; 103 1000; 
 104 95; 105 74; 110 14; 111 15; 112 11; 
 113 50; 114 42; 115 42; 116 44; 117 208; 
 118 25; 119 42; 121 16; 126 24; 127 18; 
 128 39; 129 249; 130 32; 131 99; 133 347; 
 134 47; 135 56; 137 21; 138 12; 140 17; 
 142 271; 143 69; 144 27; 145 17; 146 9; 
 151 33; 154 26; 155 12; 156 22; 157 32; 
 158 40; 159 17; 161 7; 163 76; 165 14; 
 166 6; 168 22; 170 20; 171 7; 172 21; 
 173 539; 174 90; 175 45; 177 14; 181 26; 
 182 17; 188 9; 189 83; 190 24; 191 73; 
 192 14; 193 39; 195 31; 196 26; 197 10; 
 203 16; 204 66; 205 106; 206 23; 207 61; 
 208 15; 209 18; 210 12; 211 114; 212 29; 
 213 11; 214 39; 215 12; 216 12; 217 368; 
 218 75; 219 36; 220 6; 221 23; 225 129; 
 226 20; 227 37; 228 17; 229 17; 231 11; 
 236 40; 237 13; 240 17; 241 21; 242 14; 
 243 21; 244 97; 245 27; 246 17; 254 5; 
 255 6; 256 18; 257 7; 258 12; 260 10; 
 262 9; 266 16; 268 20; 269 13; 270 15; 
 277 27; 278 10; 283 24; 284 9; 285 18; 
 286 45; 291 17; 298 21; 299 629; 300 166; 
 301 92; 302 24; 303 7; 305 12; 306 17; 
 307 38; 308 12; 313 18; 314 45; 315 470; 
 316 121; 317 64; 318 18; 319 19; 326 5; 
 329 4; 343 8; 354 63; 355 24; 356 10; 
 373 12; 374 13; 375 9; 376 11; 384 7; 
 386 55; 387 826; 388 294; 389 162; 390 45; 
 391 14; 396 13; 397 7; 398 4; 407 16; 
 408 6; 414 36; 415 31; 416 14; 417 9; 
 427 7; 461 6; 484 19; 485 9; 502 6; 

Name: M000556_A230004-101-xxx_NA_808027,62_PRED_MDN35_FAME_Tricosane, n-
Synon: MST N: Tricosane, n-
Synon: RI: 808027,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A230004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A230004-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|324
Synon: METB: M000556_n-_preferred
Synon: METB N: CH3-[CH2]21-CH3
Synon: METB N: n-tricosane
Synon: METB N: tricosane
Synon: METB N: Tricosane
Synon: METB N: Tricosane, n-
Synon: METB CAS: 638-67-5
Synon: METB KEGG: C17433
Synon: METB InChI: InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3
Synon: METB InChIKey: FIGVVZUWCLSUEI-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bd1d2ba4-519f-4cb1-a13e-82b7c84c5f4a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H48
MW: 324,628
CAS#: 638-67-5
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2003
Num Peaks: 46
 70 142; 71 1000; 72 55; 81 15; 82 43; 
 83 136; 84 76; 85 666; 86 40; 95 6; 
 96 27; 97 115; 98 55; 99 261; 100 16; 
 110 14; 111 60; 112 43; 113 159; 114 12; 
 124 9; 125 31; 126 32; 127 109; 128 8; 
 138 4; 139 11; 140 26; 141 76; 142 6; 
 154 23; 155 52; 168 16; 169 35; 182 13; 
 183 26; 196 10; 197 20; 210 7; 211 15; 
 225 11; 239 9; 253 8; 267 7; 324 11; 
 325 3; 

Name: M000000_A230012-101-xxx_NA_807893,62_PRED_MDN35_FAME_D230150
Synon: MST N: D230150
Synon: RI: 807893,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A230012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A230012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/202e4ec3-8441-447c-9298-cec00ed974f5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2004
Num Peaks: 405
 70 29; 71 48; 72 73; 76 86; 77 91; 
 78 23; 79 45; 80 21; 81 56; 82 11; 
 83 17; 84 72; 85 43; 86 17; 87 37; 
 88 17; 89 73; 90 13; 91 15; 92 6; 
 93 9; 94 9; 95 13; 96 6; 97 17; 
 98 11; 99 40; 100 31; 101 150; 102 31; 
 103 314; 104 31; 105 25; 106 5; 107 8; 
 108 8; 109 15; 110 6; 111 25; 112 8; 
 113 36; 114 12; 115 53; 116 57; 117 343; 
 118 41; 119 35; 120 5; 121 6; 122 6; 
 123 6; 124 5; 125 6; 126 10; 127 21; 
 128 15; 129 271; 130 60; 131 94; 132 19; 
 133 179; 134 31; 135 22; 136 5; 137 5; 
 138 6; 139 5; 140 17; 141 14; 142 22; 
 143 120; 144 23; 145 138; 146 18; 150 11; 
 151 11; 152 8; 153 11; 154 23; 155 30; 
 156 14; 157 38; 158 12; 159 17; 160 5; 
 161 9; 162 4; 163 15; 164 4; 165 4; 
 166 6; 167 6; 168 5; 169 59; 170 60; 
 171 22; 172 20; 173 21; 174 18; 175 19; 
 176 4; 177 16; 178 5; 179 5; 180 5; 
 181 5; 182 6; 183 14; 184 5; 185 10; 
 186 5; 187 8; 188 4; 189 80; 190 25; 
 191 118; 192 23; 193 14; 194 6; 195 6; 
 196 5; 197 5; 198 6; 199 6; 200 4; 
 201 9; 202 5; 203 32; 204 1000; 205 209; 
 206 93; 207 28; 208 9; 209 6; 210 5; 
 211 6; 213 4; 214 8; 215 40; 216 12; 
 217 303; 218 93; 219 39; 220 14; 221 19; 
 222 6; 223 5; 224 4; 227 5; 228 16; 
 229 14; 230 11; 231 23; 232 9; 233 21; 
 234 7; 235 5; 236 6; 237 6; 238 4; 
 239 4; 241 5; 242 9; 243 37; 244 18; 
 245 16; 246 9; 247 6; 248 6; 249 6; 
 250 4; 252 4; 253 4; 255 6; 256 4; 
 257 11; 258 5; 259 10; 260 5; 261 6; 
 262 4; 263 6; 264 4; 265 4; 270 6; 
 271 15; 272 6; 273 6; 274 4; 275 11; 
 276 5; 277 6; 278 4; 279 4; 282 4; 
 283 4; 284 4; 286 4; 287 4; 288 44; 
 289 14; 290 7; 291 14; 292 5; 293 4; 
 294 4; 297 4; 298 4; 299 8; 300 4; 
 301 5; 302 6; 303 5; 304 4; 305 22; 
 306 10; 307 6; 312 4; 315 6; 316 4; 
 317 6; 318 5; 319 10; 320 6; 321 4; 
 322 4; 323 4; 324 4; 328 4; 329 4; 
 330 4; 331 9; 332 9; 333 9; 334 4; 
 335 4; 336 4; 337 4; 339 4; 341 4; 
 342 4; 343 4; 345 6; 347 4; 349 4; 
 350 4; 351 4; 353 4; 357 6; 358 4; 
 359 4; 360 4; 361 28; 362 11; 363 7; 
 364 4; 365 4; 366 4; 367 4; 368 4; 
 369 4; 370 4; 371 4; 372 4; 373 4; 
 374 4; 376 4; 377 4; 378 4; 379 6; 
 381 4; 384 6; 385 4; 390 4; 394 4; 
 395 4; 396 4; 398 4; 402 5; 403 4; 
 406 4; 408 4; 409 4; 410 4; 411 4; 
 412 4; 416 4; 418 4; 419 4; 421 4; 
 422 4; 425 4; 426 4; 427 6; 428 4; 
 430 4; 431 4; 432 4; 434 4; 436 4; 
 440 4; 442 4; 448 4; 450 4; 451 4; 
 453 4; 454 4; 457 4; 458 4; 460 4; 
 461 4; 462 4; 464 6; 465 4; 467 4; 
 468 4; 469 4; 470 4; 472 4; 473 4; 
 476 4; 477 4; 480 4; 481 4; 482 4; 
 483 4; 484 4; 485 4; 486 4; 488 4; 
 490 4; 491 4; 493 4; 495 4; 496 4; 
 498 4; 499 4; 501 6; 502 4; 503 4; 
 505 4; 506 4; 507 4; 508 4; 510 4; 
 511 4; 512 4; 513 4; 514 4; 515 4; 
 517 4; 519 4; 520 4; 522 4; 523 4; 
 524 4; 525 4; 526 6; 527 4; 528 4; 
 529 4; 531 4; 536 4; 537 4; 538 4; 
 539 4; 540 4; 541 4; 542 4; 543 4; 
 545 4; 546 4; 548 4; 549 4; 550 4; 
 553 4; 555 4; 556 4; 558 4; 560 4; 
 561 4; 562 4; 563 4; 564 4; 566 4; 
 567 4; 569 4; 570 4; 574 4; 576 4; 
 577 4; 581 4; 582 4; 584 4; 585 4; 
 587 4; 589 4; 590 4; 591 4; 592 4; 
 593 4; 595 4; 597 4; 598 4; 599 4; 

Name: M000000_A230013-101-xxx_NA_808702_PRED_MDN35_FAME_Glucose-1-phosphoric-acid_6TMS
Synon: MST N: Glucose-1-phosphoric-acid_6TMS
Synon: RI: 808702
Synon: RI MDN35 FAME: PRED
Synon: MST: A230013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A230013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/df03ee95-5a23-446a-b230-70acb971f9f0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2005
Num Peaks: 258
 70 11; 71 19; 76 23; 77 39; 78 7; 
 79 16; 80 2; 81 57; 82 5; 83 12; 
 84 32; 85 27; 86 4; 87 18; 88 4; 
 89 34; 90 5; 91 9; 92 2; 93 9; 
 94 4; 95 7; 96 2; 97 9; 98 5; 
 99 23; 101 64; 102 9; 103 212; 104 19; 
 105 16; 106 2; 107 4; 108 2; 109 19; 
 111 16; 112 2; 113 39; 115 37; 116 34; 
 117 99; 118 11; 119 27; 120 4; 121 9; 
 122 2; 123 4; 125 5; 126 2; 127 21; 
 129 281; 130 32; 131 83; 133 230; 134 27; 
 135 39; 136 5; 137 11; 139 7; 140 2; 
 141 12; 142 23; 143 76; 144 11; 145 19; 
 150 12; 151 18; 152 4; 153 9; 154 2; 
 155 44; 156 11; 157 44; 158 7; 159 16; 
 160 2; 161 16; 162 2; 163 19; 164 4; 
 165 5; 166 2; 167 9; 168 2; 169 81; 
 170 23; 171 16; 172 2; 173 7; 174 5; 
 175 11; 176 2; 177 18; 178 4; 179 5; 
 180 2; 181 16; 182 2; 183 21; 184 2; 
 185 7; 186 4; 187 4; 189 78; 190 12; 
 191 179; 192 30; 193 41; 194 4; 195 14; 
 196 4; 197 5; 198 5; 199 7; 200 2; 
 201 7; 203 32; 204 650; 205 127; 206 53; 
 207 58; 208 12; 209 11; 210 2; 211 96; 
 212 12; 213 9; 215 18; 216 4; 217 1000; 
 218 228; 219 88; 220 14; 221 25; 222 5; 
 223 4; 225 42; 226 7; 227 34; 228 5; 
 229 16; 230 14; 231 19; 232 55; 233 34; 
 234 9; 235 2; 239 2; 241 7; 242 21; 
 243 142; 244 28; 245 28; 246 7; 247 4; 
 249 2; 253 4; 255 11; 256 4; 257 50; 
 258 11; 259 11; 260 5; 261 2; 265 4; 
 267 4; 269 7; 270 42; 271 124; 272 32; 
 273 25; 274 5; 275 2; 281 2; 283 27; 
 284 5; 285 19; 286 4; 287 2; 288 5; 
 289 2; 291 9; 292 2; 293 2; 298 5; 
 299 593; 300 136; 301 76; 302 11; 303 7; 
 304 2; 305 37; 306 14; 307 7; 308 2; 
 313 12; 314 60; 315 340; 316 85; 317 57; 
 318 18; 319 19; 320 7; 321 2; 327 2; 
 328 25; 329 5; 330 4; 331 9; 332 16; 
 333 25; 334 7; 335 4; 341 9; 342 2; 
 343 85; 344 21; 345 32; 346 9; 347 5; 
 348 2; 356 7; 357 21; 358 5; 359 5; 
 360 4; 361 48; 362 16; 363 7; 364 2; 
 369 4; 370 2; 373 12; 374 4; 375 2; 
 385 4; 386 2; 387 73; 388 23; 389 37; 
 390 9; 391 5; 409 4; 423 7; 424 2; 
 429 9; 430 2; 431 5; 432 2; 435 5; 
 436 2; 437 2; 450 23; 451 9; 452 4; 
 453 2; 512 4; 513 2; 

Name: M000711_A231001-101-xxx_NA_805691,88_PRED_MDN35_FAME_Mannose-6-phosphate (1MEOX) (6TMS) MP
Synon: MST N: Mannose-6-phosphate (1MEOX) (6TMS) MP
Synon: RI: 805691,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A231001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A231001-101-xxx_
Synon: MST SEL MASS: 160|471|387|357|299
Synon: METB: M000711_D-_preferred
Synon: METB N: 6-O-phosphono-D-mannose
Synon: METB N: aldehydo-D-mannose 6-(dihydrogen phosphate)
Synon: METB N: aldehydo-D-mannose 6-phosphate
Synon: METB N: Mannose-6-phosphate
Synon: METB N: Mannose-6-phosphate| Glucose-6-phosphate
Synon: METB KEGG: C00275
Synon: METB MAPMAN: Mannose-6-P
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1
Synon: METB InChIKey: VFRROHXSMXFLSN-KVTDHHQDSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000711_DL-_correct
Synon: METB N: 6-O-phosphono-D-mannose
Synon: METB N: aldehydo-D-mannose 6-(dihydrogen phosphate)
Synon: METB N: aldehydo-D-mannose 6-phosphate
Synon: METB N: Mannose-6-phosphate
Synon: METB N: Mannose-6-phosphate| Glucose-6-phosphate
Synon: METB KEGG: C01236
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)
Synon: METB InChIKey: VFRROHXSMXFLSN-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d0b63bc5-a04a-410d-8a42-56ece95dadd8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H64NO9PSi6
MW: 722,264
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2006
Num Peaks: 187
 70 37; 71 30; 76 48; 77 68; 78 11; 
 79 142; 81 18; 82 41; 83 18; 84 50; 
 85 52; 86 39; 87 37; 89 246; 90 25; 
 91 27; 96 10; 97 16; 98 16; 99 39; 
 100 101; 101 269; 102 70; 103 277; 104 28; 
 105 128; 106 19; 111 18; 112 15; 113 46; 
 114 70; 115 64; 116 110; 117 120; 118 17; 
 119 42; 121 19; 126 12; 127 28; 129 468; 
 130 99; 131 189; 133 355; 134 47; 135 72; 
 137 20; 138 17; 140 8; 141 18; 142 29; 
 143 65; 144 13; 145 38; 150 14; 151 36; 
 152 8; 153 11; 154 10; 155 31; 156 43; 
 157 248; 158 52; 160 483; 161 98; 162 27; 
 163 31; 164 6; 165 9; 167 8; 168 12; 
 169 30; 170 14; 171 9; 172 17; 173 24; 
 174 12; 175 10; 177 9; 179 8; 180 10; 
 181 35; 182 10; 183 13; 186 12; 187 8; 
 189 65; 190 15; 191 87; 192 14; 193 46; 
 194 9; 195 43; 196 15; 197 16; 203 14; 
 204 136; 205 56; 207 97; 208 16; 209 17; 
 210 20; 211 207; 212 51; 213 23; 214 9; 
 215 24; 216 33; 217 372; 218 95; 219 38; 
 221 22; 225 75; 226 12; 227 53; 228 37; 
 229 30; 230 21; 231 37; 232 14; 241 13; 
 243 43; 244 15; 246 13; 247 92; 248 17; 
 253 20; 254 8; 255 10; 256 8; 259 10; 
 262 10; 268 14; 269 29; 270 14; 274 23; 
 275 7; 283 26; 284 10; 285 33; 286 12; 
 291 14; 298 30; 299 724; 300 193; 301 103; 
 302 22; 303 8; 305 12; 313 17; 314 42; 
 315 435; 316 110; 317 67; 318 16; 319 16; 
 328 12; 331 108; 332 35; 333 17; 341 41; 
 342 15; 343 11; 357 344; 358 100; 359 55; 
 360 13; 364 11; 370 6; 371 7; 372 3; 
 373 23; 374 11; 375 5; 385 10; 387 1000; 
 388 361; 389 209; 390 56; 391 18; 392 4; 
 403 18; 404 6; 443 5; 471 106; 472 47; 
 473 26; 474 7; 

Name: M000000_A231002-101-xxx_NA_807045,44_PRED_MDN35_FAME_similar to Glycerolaldopyranosid (6TMS)
Synon: MST N: similar to Glycerolaldopyranosid (6TMS)
Synon: RI: 807045,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A231002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A231002-101-xxx_
Synon: MST SEL MASS: 337|204|217|361|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7ec01dd6-9d05-4efe-bbdf-8fac91fd5b0b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2007
Num Peaks: 58
 71 20; 72 49; 84 15; 85 19; 97 13; 
 101 71; 103 293; 104 28; 109 23; 111 19; 
 113 21; 116 33; 117 56; 129 173; 130 31; 
 131 70; 132 30; 133 84; 134 25; 141 21; 
 143 34; 145 36; 157 16; 169 29; 173 156; 
 175 101; 177 19; 189 40; 191 63; 192 12; 
 203 30; 204 1000; 205 192; 206 78; 207 17; 
 217 205; 218 56; 219 75; 220 12; 221 13; 
 230 10; 231 11; 243 22; 245 8; 257 5; 
 271 11; 291 9; 293 6; 305 17; 306 7; 
 319 9; 331 5; 337 108; 338 29; 339 16; 
 361 27; 362 8; 363 5; 

Name: M000557_A231003-101-xxx_NA_776409,69_PRED_MDN35_FAME_Octadecadienoic acid, n- (1TMS)
Synon: MST N: Octadecadienoic acid, n- (1TMS)
Synon: RI: 776409,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A231003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A231003-101-xxx_
Synon: MST SEL MASS: 337|352|262|129|117
Synon: METB: M000557_n-_preferred
Synon: METB N: Octadecadienoic acid
Synon: METB N: Octadecadienoic acid, n-
Synon: METB InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/b15-14+,17-16+
Synon: METB InChIKey: ADHNUPOJJCKWRT-JLXBFWJWSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dc41dde0-c7bb-40a8-a434-c8611b347d82.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H40O2Si
MW: 352,627
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2008
Num Peaks: 94
 71 57; 72 54; 76 136; 77 364; 78 129; 
 79 946; 80 370; 81 1000; 82 271; 83 179; 
 84 43; 85 71; 89 27; 91 272; 92 58; 
 93 340; 94 230; 95 622; 96 337; 97 148; 
 98 32; 99 39; 105 118; 106 33; 107 232; 
 108 172; 109 229; 110 158; 111 68; 112 17; 
 113 16; 116 84; 117 493; 118 62; 119 95; 
 120 40; 121 249; 122 113; 123 110; 124 75; 
 125 37; 127 12; 129 661; 130 72; 131 194; 
 132 54; 133 79; 134 28; 135 239; 136 151; 
 137 63; 138 44; 139 30; 143 64; 145 115; 
 146 19; 150 187; 151 47; 152 29; 153 22; 
 155 39; 157 45; 159 53; 160 11; 161 23; 
 163 82; 164 85; 165 25; 166 27; 169 27; 
 171 45; 173 77; 177 39; 178 146; 179 29; 
 181 15; 183 29; 185 30; 187 35; 191 28; 
 192 11; 199 21; 201 25; 209 7; 213 12; 
 215 15; 220 59; 234 24; 239 11; 243 12; 
 262 113; 263 21; 337 221; 338 57; 

Name: M000000_A231004-101-xxx_NA_808296,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 808296,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A231004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A231004-101-xxx_
Synon: MST SEL MASS: 328|160|262|130|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5a8331db-eed8-4a3d-b1a2-ec02415700f1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2009
Num Peaks: 201
 70 229; 71 67; 72 65; 76 38; 77 29; 
 78 21; 79 50; 80 23; 81 32; 82 56; 
 83 47; 84 114; 85 38; 86 65; 87 50; 
 88 109; 89 76; 93 29; 94 21; 95 21; 
 96 35; 97 18; 98 76; 99 18; 100 97; 
 101 179; 102 56; 103 164; 104 29; 105 15; 
 107 12; 109 21; 110 21; 112 67; 113 15; 
 114 23; 115 38; 116 123; 117 255; 118 35; 
 119 38; 120 12; 124 18; 126 50; 128 41; 
 129 85; 130 340; 131 85; 132 18; 133 94; 
 134 21; 135 15; 136 15; 140 38; 141 12; 
 142 35; 143 23; 144 191; 145 41; 146 32; 
 154 67; 156 23; 157 29; 158 47; 160 877; 
 161 129; 162 38; 163 12; 164 12; 167 12; 
 168 47; 169 21; 170 12; 171 12; 172 26; 
 173 18; 174 132; 175 23; 176 18; 177 12; 
 181 15; 182 35; 186 15; 189 23; 191 32; 
 192 15; 195 12; 196 12; 200 12; 203 15; 
 204 132; 205 26; 206 21; 207 21; 209 15; 
 210 21; 211 23; 212 23; 214 18; 216 12; 
 217 29; 218 18; 219 12; 224 41; 225 15; 
 228 18; 231 12; 232 12; 235 12; 236 15; 
 237 15; 238 12; 240 15; 241 12; 242 15; 
 245 15; 246 12; 247 15; 248 12; 249 12; 
 250 15; 254 15; 256 21; 258 12; 262 94; 
 263 32; 264 21; 265 12; 270 15; 271 12; 
 274 12; 275 12; 281 12; 287 18; 288 15; 
 292 15; 294 12; 299 29; 300 12; 304 12; 
 325 15; 327 35; 328 1000; 329 405; 330 109; 
 331 23; 332 12; 337 18; 340 18; 341 15; 
 345 12; 346 15; 347 12; 351 12; 352 12; 
 357 26; 361 12; 374 12; 377 12; 380 15; 
 387 53; 388 35; 389 21; 392 15; 396 12; 
 399 15; 400 15; 402 12; 404 12; 415 15; 
 416 50; 417 23; 418 18; 419 12; 420 18; 
 423 18; 424 15; 431 18; 439 12; 446 12; 
 447 12; 462 15; 467 12; 468 15; 474 12; 
 475 15; 476 18; 479 15; 485 15; 488 12; 
 494 12; 500 12; 507 12; 508 12; 511 12; 
 519 15; 522 15; 528 15; 533 12; 544 12; 
 588 12; 

Name: M000767_A231007-101-xxx_NA_811732,75_PRED_MDN35_FAME_Eicosenoic acid methyl ester, 11-(Z)-
Synon: MST N: Eicosenoic acid methyl ester, 11-(Z)-
Synon: RI: 811732,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A231007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A231007-101-xxx_
Synon: MST SEL MASS: 324|292|74|87|83
Synon: METB: M000767_n-_preferred
Synon: METB N: Eicosenoic acid methyl ester, 11-(Z)-
Synon: METB InChI: InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11H,3-9,12-20H2,1-2H3/b11-10-
Synon: METB InChIKey: RBKMRGOHCLRTLZ-KHPPLWFESA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a098dd54-b2af-4d6d-9fcb-73f2163b17db.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H40O2
MW: 324,542
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2010
Num Peaks: 213
 70 449; 71 454; 72 48; 76 18; 77 67; 
 78 29; 79 220; 80 134; 81 583; 82 395; 
 83 1000; 84 680; 85 189; 86 46; 87 682; 
 88 61; 89 5; 90 2; 91 35; 92 10; 
 93 99; 94 86; 95 468; 96 605; 97 790; 
 98 478; 99 68; 100 19; 101 99; 102 10; 
 103 3; 104 3; 105 22; 106 10; 107 70; 
 108 72; 109 229; 110 261; 111 288; 112 102; 
 113 53; 114 46; 115 97; 116 13; 117 18; 
 119 54; 120 24; 121 91; 122 51; 123 234; 
 124 166; 125 167; 126 38; 127 38; 128 56; 
 129 67; 130 18; 131 8; 132 6; 133 46; 
 134 37; 135 80; 136 27; 137 111; 138 84; 
 139 83; 140 18; 141 67; 142 16; 143 51; 
 144 8; 145 3; 146 8; 150 29; 151 81; 
 152 91; 153 57; 154 13; 155 14; 156 5; 
 157 14; 158 2; 159 3; 161 22; 162 14; 
 163 33; 164 14; 165 49; 166 45; 167 33; 
 168 6; 169 11; 170 6; 171 8; 172 2; 
 174 2; 175 18; 176 6; 177 19; 178 13; 
 179 30; 180 29; 181 16; 182 5; 183 10; 
 184 2; 185 6; 186 3; 187 3; 188 2; 
 189 8; 190 5; 191 13; 192 11; 193 27; 
 194 57; 195 18; 196 10; 197 16; 199 11; 
 200 2; 201 2; 202 2; 203 6; 204 6; 
 205 10; 206 13; 207 38; 208 102; 209 25; 
 210 8; 211 14; 212 2; 213 5; 214 2; 
 217 3; 218 5; 219 6; 220 10; 221 35; 
 222 29; 223 10; 224 2; 225 6; 226 3; 
 227 5; 228 6; 229 3; 231 3; 232 6; 
 233 3; 234 6; 235 53; 236 29; 237 8; 
 239 3; 240 2; 241 13; 242 3; 243 2; 
 244 3; 245 5; 246 5; 247 6; 248 56; 
 249 65; 250 135; 251 33; 252 5; 253 5; 
 255 5; 256 3; 261 2; 262 2; 263 51; 
 264 18; 265 2; 267 2; 269 3; 273 3; 
 274 19; 275 5; 276 3; 277 6; 279 2; 
 281 14; 282 3; 283 2; 284 3; 287 5; 
 288 3; 290 16; 291 72; 292 288; 293 180; 
 294 41; 295 6; 296 2; 303 2; 306 2; 
 307 2; 319 2; 321 2; 322 2; 323 5; 
 324 32; 325 3; 326 2; 327 2; 328 2; 
 329 2; 337 6; 338 3; 

Name: M000259_A231008-101-xxx_NA_836547,94_TRUE_MDN35_FAME_Homoserine lactone, N-dodecanoyl- (1TMS)
Synon: MST N: Homoserine lactone, N-dodecanoyl- (1TMS)
Synon: RI: 836547,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A231008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A231008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000259_NA_correct
Synon: METB N: Isopropyl tetradecanoate
Synon: METB N: N-Dodecanoyl-DL-homoserine lactone
Synon: METB N: N-Lauroyl-DL-homoserine lactone
Synon: METB CAS: 18627-38-8
Synon: METB MAPMAN: N-Dodecanoyl-homoserine lactone
Synon: METB InChI: InChI=1S/C16H28NO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h14H,2-13H2,1H3
Synon: METB InChIKey: LYNHVNOIPSBOJX-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cc6bf6b7-6c8e-4033-b4d1-34a6c6b70440.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H37NO3Si
MW: 355,588
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2011
Num Peaks: 230
 70 39; 71 44; 72 65; 76 28; 77 34; 
 78 5; 79 33; 80 44; 81 77; 82 42; 
 83 194; 84 42; 85 179; 86 47; 87 14; 
 88 5; 89 8; 90 3; 91 14; 92 3; 
 93 19; 94 46; 95 57; 96 26; 97 105; 
 98 51; 99 26; 100 79; 101 39; 102 31; 
 103 120; 104 13; 105 10; 106 3; 107 8; 
 108 18; 109 23; 110 15; 111 17; 112 68; 
 113 19; 114 28; 115 34; 116 213; 117 29; 
 118 12; 119 2; 120 3; 121 5; 122 11; 
 123 8; 124 9; 125 1000; 126 90; 127 15; 
 128 50; 129 74; 130 250; 131 51; 132 15; 
 133 3; 134 2; 135 3; 136 7; 137 4; 
 138 185; 139 49; 140 23; 141 14; 142 37; 
 143 39; 144 70; 145 11; 146 47; 150 4; 
 151 5; 152 80; 153 12; 154 31; 155 15; 
 156 191; 157 97; 158 54; 159 11; 160 4; 
 161 1; 162 1; 163 2; 164 5; 165 3; 
 166 19; 167 60; 168 25; 169 15; 170 101; 
 171 60; 172 191; 173 195; 174 32; 175 9; 
 176 1; 177 1; 178 3; 179 2; 180 23; 
 181 11; 182 9; 183 5; 184 86; 185 18; 
 186 7; 187 4; 188 1; 189 1; 190 1; 
 191 1; 192 2; 193 1; 194 14; 195 3; 
 196 4; 197 4; 198 17; 199 10; 200 23; 
 201 5; 202 2; 203 0; 204 0; 205 0; 
 206 1; 207 0; 208 11; 209 2; 210 3; 
 211 1; 212 13; 213 4; 214 6; 215 589; 
 216 94; 217 29; 218 3; 219 0; 220 1; 
 221 1; 222 9; 223 2; 224 1; 225 0; 
 226 7; 227 2; 228 137; 229 28; 230 8; 
 231 1; 232 0; 233 0; 234 0; 235 0; 
 236 4; 237 2; 238 1; 240 5; 241 1; 
 242 20; 243 5; 244 1; 245 0; 246 0; 
 247 0; 250 2; 251 0; 252 3; 253 0; 
 254 4; 255 9; 256 6; 257 3; 258 1; 
 259 0; 260 0; 262 0; 264 2; 265 1; 
 266 1; 268 2; 269 1; 270 6; 271 2; 
 272 1; 273 0; 274 0; 275 0; 282 4; 
 283 1; 284 4; 285 1; 286 0; 287 0; 
 288 0; 296 3; 297 1; 298 4; 299 1; 
 300 0; 301 0; 310 0; 311 0; 312 6; 
 313 3; 314 1; 318 0; 326 2; 327 0; 
 328 0; 330 0; 331 0; 339 1; 340 19; 
 341 6; 342 2; 343 0; 354 1; 355 7; 
 356 2; 357 1; 358 0; 363 0; 583 0; 

Name: M000000_A231009-101-xxx_NA_811220,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 811220,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A231009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A231009-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/63879dcf-f16b-40e3-ae78-96585d661048.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2012
Num Peaks: 366
 70 31; 71 33; 72 86; 76 46; 77 52; 
 78 2; 79 6; 80 6; 81 3; 82 8; 
 83 25; 84 37; 86 18; 87 13; 88 7; 
 89 19; 90 1; 91 13; 92 3; 93 8; 
 94 2; 95 10; 96 5; 97 4; 98 7; 
 99 23; 100 56; 101 12; 102 19; 103 29; 
 104 8; 105 19; 106 1; 107 4; 108 3; 
 109 5; 110 4; 111 4; 112 14; 113 11; 
 114 8; 115 65; 116 31; 117 41; 118 5; 
 119 35; 120 4; 121 4; 122 0; 123 3; 
 124 1; 125 0; 126 4; 127 13; 128 37; 
 129 89; 130 18; 131 78; 132 13; 133 156; 
 134 23; 135 33; 136 4; 137 3; 138 1; 
 139 7; 140 24; 141 26; 142 20; 143 26; 
 144 11; 145 16; 146 4; 150 9; 151 5; 
 152 4; 153 5; 154 7; 155 20; 156 1000; 
 157 212; 158 159; 159 31; 160 13; 161 54; 
 162 12; 163 13; 164 7; 165 2; 167 2; 
 168 3; 169 5; 170 4; 171 12; 172 12; 
 173 14; 174 4; 175 14; 176 0; 177 9; 
 178 3; 179 11; 180 2; 181 7; 182 3; 
 183 6; 184 1; 185 8; 186 4; 187 14; 
 188 10; 189 71; 190 25; 191 36; 192 7; 
 193 25; 194 5; 195 7; 196 0; 197 4; 
 198 0; 199 3; 201 8; 202 3; 203 28; 
 204 8; 205 3; 206 2; 207 29; 208 5; 
 209 5; 210 0; 211 5; 212 1; 213 4; 
 214 4; 215 13; 216 16; 217 78; 218 23; 
 219 37; 220 7; 221 7; 222 1; 223 1; 
 225 0; 226 1; 227 2; 229 5; 230 6; 
 231 15; 232 1; 233 30; 234 6; 235 5; 
 236 0; 237 4; 240 0; 241 3; 242 1; 
 243 108; 244 24; 245 213; 246 42; 247 22; 
 248 5; 249 7; 250 3; 251 4; 252 0; 
 253 10; 254 0; 256 0; 257 2; 258 1; 
 259 16; 260 10; 261 32; 262 11; 263 11; 
 265 6; 266 0; 272 2; 273 6; 275 19; 
 276 8; 277 11; 278 3; 279 0; 280 2; 
 281 0; 283 4; 284 1; 285 2; 286 0; 
 287 1; 288 1; 289 11; 290 3; 291 39; 
 292 12; 293 11; 294 4; 295 6; 299 1; 
 300 0; 301 1; 302 1; 303 2; 304 1; 
 305 12; 306 5; 307 7; 308 3; 309 1; 
 310 0; 311 1; 313 0; 314 1; 315 0; 
 317 18; 318 5; 319 20; 321 2; 322 1; 
 323 2; 324 1; 326 0; 327 1; 332 0; 
 333 10; 334 14; 335 425; 336 108; 337 46; 
 338 12; 339 3; 340 1; 341 0; 342 0; 
 343 6; 344 1; 345 0; 348 0; 349 41; 
 350 12; 351 7; 352 1; 353 6; 354 1; 
 355 6; 356 1; 357 2; 359 0; 362 1; 
 363 2; 364 0; 365 3; 366 2; 367 0; 
 368 0; 369 1; 370 1; 377 2; 378 0; 
 379 1; 380 0; 381 0; 382 0; 388 0; 
 391 1; 392 1; 393 2; 394 1; 395 1; 
 396 1; 398 0; 399 1; 400 0; 401 0; 
 402 1; 403 2; 404 1; 405 1; 406 0; 
 407 3; 408 3; 409 29; 410 13; 411 5; 
 412 0; 413 1; 414 0; 415 0; 416 0; 
 418 1; 419 1; 421 0; 423 1; 424 2; 
 425 2; 426 0; 427 2; 428 1; 429 0; 
 431 1; 432 1; 433 0; 434 1; 435 0; 
 438 0; 439 1; 443 0; 444 2; 445 24; 
 446 11; 447 5; 448 3; 449 1; 450 0; 
 452 0; 453 0; 460 1; 461 0; 468 0; 
 471 0; 488 0; 492 0; 495 6; 496 74; 
 497 444; 498 249; 499 122; 500 43; 501 12; 
 502 3; 503 1; 504 1; 509 0; 511 0; 
 512 3; 513 2; 514 0; 516 0; 519 0; 
 522 0; 523 0; 536 0; 538 0; 539 0; 
 541 0; 544 0; 547 0; 554 0; 558 0; 
 559 0; 560 0; 561 0; 562 0; 563 0; 
 564 0; 576 0; 577 0; 581 0; 583 0; 
 592 0; 

Name: M000712_A232001-101-xxx_NA_813217,38_PRED_MDN35_FAME_Galactose-6-phosphate (1MEOX) (6TMS) MP
Synon: MST N: Galactose-6-phosphate (1MEOX) (6TMS) MP
Synon: RI: 813217,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A232001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A232001-101-xxx_
Synon: MST SEL MASS: 160|387|299|471|357
Synon: METB: M000712_DL-_correct
Synon: METB N: 6-O-phosphono-D-galactose
Synon: METB N: aldehydo-D-galactose 6-(dihydrogen phosphate)
Synon: METB N: aldehydo-D-galactose 6-phosphate
Synon: METB N: D-Galactose 6-Phosphate
Synon: METB N: D-galactose, 6-(dihydrogen phosphate)
Synon: METB N: Galactose 6-Phosphate
Synon: METB N: galactose-6-phosphate
Synon: METB N: Galactose-6-phosphate
Synon: METB N: Galactose-6-phosphate| Glucose-6-phosphate
Synon: METB KEGG: C01236
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)
Synon: METB InChIKey: VFRROHXSMXFLSN-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000712_D-_preferred
Synon: METB N: 6-O-phosphono-D-galactose
Synon: METB N: aldehydo-D-galactose 6-(dihydrogen phosphate)
Synon: METB N: aldehydo-D-galactose 6-phosphate
Synon: METB N: D-Galactose 6-Phosphate
Synon: METB N: D-galactose, 6-(dihydrogen phosphate)
Synon: METB N: Galactose 6-Phosphate
Synon: METB N: galactose-6-phosphate
Synon: METB N: Galactose-6-phosphate
Synon: METB N: Galactose-6-phosphate| Glucose-6-phosphate
Synon: METB KEGG: C01113
Synon: METB MAPMAN: Galactose-6-P
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6-/m0/s1
Synon: METB InChIKey: VFRROHXSMXFLSN-KCDKBNATSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e867a237-b1a9-46b0-97be-81a4b33b1271.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H64NO9PSi6
MW: 722,264
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2013
Num Peaks: 236
 70 108; 71 199; 72 243; 76 59; 82 45; 
 84 77; 86 61; 87 79; 88 53; 89 345; 
 90 50; 96 35; 98 37; 100 123; 101 460; 
 102 111; 103 431; 110 26; 112 53; 113 58; 
 114 84; 116 156; 117 162; 124 33; 129 497; 
 130 168; 131 334; 133 537; 135 117; 140 18; 
 144 44; 150 43; 157 281; 158 102; 160 518; 
 161 116; 162 32; 163 58; 166 11; 168 24; 
 169 53; 174 27; 175 29; 177 33; 179 41; 
 181 75; 182 50; 183 28; 184 20; 189 74; 
 191 134; 192 48; 193 81; 195 76; 196 52; 
 197 29; 203 29; 204 102; 205 85; 206 54; 
 207 148; 208 33; 209 43; 210 25; 211 288; 
 212 85; 216 52; 217 297; 218 79; 220 42; 
 221 60; 222 42; 223 23; 224 18; 225 83; 
 228 59; 229 55; 230 36; 231 65; 232 30; 
 233 39; 234 32; 235 21; 238 7; 242 16; 
 245 20; 246 31; 247 191; 248 45; 249 28; 
 250 30; 252 19; 253 56; 254 31; 255 29; 
 256 18; 257 22; 258 10; 261 20; 262 23; 
 265 29; 266 10; 267 21; 270 24; 271 14; 
 272 18; 273 12; 274 30; 278 11; 279 19; 
 280 17; 281 28; 283 42; 284 27; 285 59; 
 286 31; 287 21; 289 15; 290 16; 291 31; 
 292 20; 293 9; 294 14; 295 26; 297 16; 
 298 57; 299 960; 300 278; 301 139; 302 51; 
 303 41; 304 17; 305 28; 306 18; 307 26; 
 308 25; 313 27; 314 83; 315 408; 316 97; 
 317 60; 319 27; 323 19; 324 15; 326 12; 
 328 287; 329 142; 330 28; 331 76; 332 24; 
 340 12; 341 51; 342 33; 343 28; 352 22; 
 353 14; 354 29; 355 23; 356 35; 357 318; 
 358 115; 359 67; 360 21; 362 7; 363 9; 
 364 20; 365 12; 369 16; 370 18; 371 37; 
 373 25; 374 30; 377 21; 382 24; 386 161; 
 387 1000; 388 415; 389 232; 390 59; 392 27; 
 394 20; 395 22; 398 17; 403 22; 404 28; 
 405 30; 406 14; 407 21; 408 11; 412 12; 
 415 11; 417 26; 425 22; 427 9; 429 25; 
 437 15; 438 10; 442 10; 443 30; 444 23; 
 447 13; 448 14; 451 12; 453 8; 455 10; 
 457 17; 458 22; 462 13; 464 12; 465 17; 
 466 19; 470 17; 471 86; 472 75; 473 54; 
 474 17; 475 9; 476 24; 480 12; 485 22; 
 486 12; 489 13; 490 20; 496 27; 502 13; 
 514 10; 516 8; 528 7; 529 24; 532 17; 
 533 7; 534 10; 535 10; 539 10; 542 12; 
 569 12; 

Name: M000510_A232002-101-xxx_NA_767170,94_TRUE_MDN35_FAME_Fructose-6-phosphate (1MEOX) (6TMS) MP
Synon: MST N: Fructose-6-phosphate (1MEOX) (6TMS) MP
Synon: RI: 767170,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A232002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A232002-101-xxx_
Synon: MST SEL MASS: 459|315|357|217
Synon: METB: M000510_D-_preferred
Synon: METB N: D-fructose 6-(dihydrogen phosphate)
Synon: METB N: D-fructose 6-phosphate
Synon: METB N: D-fructose 6-phosphates
Synon: METB N: D-Fructose 6-phosphoric acid
Synon: METB N: D-Fructose-6-phosphate barium salt
Synon: METB N: Fructose-6-P
Synon: METB N: Fructose-6-phosphate
Synon: METB N: Neuberg ester
Synon: METB CAS: 643-13-0
Synon: METB KEGG: C00085
Synon: METB MAPMAN: Fructose-6-P
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
Synon: METB InChIKey: GSXOAOHZAIYLCY-HSUXUTPPSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000510_DL-_correct
Synon: METB N: D-fructose 6-(dihydrogen phosphate)
Synon: METB N: D-fructose 6-phosphate
Synon: METB N: D-fructose 6-phosphates
Synon: METB N: D-Fructose 6-phosphoric acid
Synon: METB N: D-Fructose-6-phosphate barium salt
Synon: METB N: Fructose-6-P
Synon: METB N: Fructose-6-phosphate
Synon: METB N: Neuberg ester
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)
Synon: METB InChIKey: GSXOAOHZAIYLCY-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/38abf99f-2098-4214-83e5-4fc5270c1c6f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H64NO9PSi6
MW: 722,264
CAS#: NA
Comment: consensus spectrum of 19 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2014
Num Peaks: 189
 70 48; 71 117; 72 89; 76 25; 77 71; 
 81 36; 82 37; 83 104; 84 114; 85 71; 
 86 14; 87 87; 88 35; 89 257; 90 29; 
 91 24; 94 37; 97 82; 98 52; 99 40; 
 100 60; 101 223; 102 37; 103 423; 104 51; 
 105 56; 111 32; 112 11; 113 40; 114 83; 
 115 73; 116 115; 117 126; 118 19; 119 49; 
 121 22; 126 25; 127 43; 128 35; 129 411; 
 130 64; 131 98; 132 21; 133 282; 134 42; 
 135 64; 137 24; 138 10; 140 39; 141 18; 
 142 36; 143 81; 144 18; 145 36; 150 19; 
 151 28; 152 12; 155 31; 156 20; 157 69; 
 158 25; 159 20; 160 33; 161 10; 163 36; 
 165 9; 166 29; 167 8; 168 13; 169 20; 
 171 30; 172 41; 173 37; 174 15; 175 10; 
 177 12; 179 11; 180 14; 181 35; 182 20; 
 183 13; 186 8; 188 10; 189 38; 190 15; 
 191 71; 192 16; 193 39; 195 32; 196 18; 
 197 10; 198 13; 201 18; 202 20; 203 19; 
 204 58; 205 38; 206 16; 207 53; 208 16; 
 209 19; 211 138; 212 27; 213 25; 214 23; 
 215 25; 216 44; 217 643; 218 154; 219 65; 
 220 12; 221 31; 225 55; 226 20; 227 58; 
 228 23; 229 18; 230 38; 231 17; 232 20; 
 233 12; 240 15; 241 10; 242 8; 243 19; 
 244 22; 245 16; 246 22; 247 13; 253 13; 
 254 11; 256 25; 257 49; 260 28; 261 11; 
 262 18; 263 7; 268 11; 269 18; 270 15; 
 274 9; 275 6; 283 20; 284 10; 285 34; 
 286 13; 287 15; 298 25; 299 503; 300 160; 
 301 78; 302 24; 303 11; 305 12; 313 27; 
 314 39; 315 1000; 316 272; 317 146; 318 38; 
 319 16; 328 27; 329 11; 330 10; 331 27; 
 341 29; 342 13; 343 9; 357 157; 358 51; 
 359 29; 360 10; 369 19; 373 20; 374 13; 
 375 8; 376 14; 387 180; 388 64; 389 52; 
 390 13; 392 7; 403 41; 404 14; 405 8; 
 459 102; 460 45; 461 36; 462 13; 

Name: M000746_A232005-101-xxx_NA_828557,88_PRED_MDN35_FAME_Eicosan-1-ol, n- (1TMS)
Synon: MST N: Eicosan-1-ol, n- (1TMS)
Synon: RI: 828557,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A232005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A232005-101-xxx_
Synon: MST SEL MASS: 355|75|97|111|125
Synon: METB: M000746_n-_preferred
Synon: METB N: 1-eicosanol
Synon: METB N: Eicosan-1-ol
Synon: METB N: Eicosan-1-ol, n-
Synon: METB CAS: 629-96-9
Synon: METB InChI: InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3
Synon: METB InChIKey: BTFJIXJJCSYFAL-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Mono, Primary)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9f1b6ada-a64e-4f56-8432-df7f4741c6aa.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H50OSi
MW: 370,729
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2015
Num Peaks: 20
 70 27; 76 43; 77 43; 83 186; 85 70; 
 89 128; 90 13; 91 68; 97 224; 101 73; 
 103 244; 104 22; 111 119; 112 20; 125 49; 
 129 71; 139 17; 355 1000; 356 284; 357 70; 

Name: M000510_A232010-101-xxx_NA_768948_TRUE_MDN35_FAME_Fructose-6-phosphate (1MEOX) (6TMS) BP (Derivate not found)
Synon: MST N: Fructose-6-phosphate (1MEOX) (6TMS) BP (Derivate not found)
Synon: RI: 768948
Synon: RI MDN35 FAME: TRUE
Synon: MST: A232010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A232010-101-xxx_
Synon: MST SEL MASS: 459|315|357|217
Synon: METB: M000510_D-_preferred
Synon: METB N: D-fructose 6-(dihydrogen phosphate)
Synon: METB N: D-fructose 6-phosphate
Synon: METB N: D-fructose 6-phosphates
Synon: METB N: D-Fructose 6-phosphoric acid
Synon: METB N: D-Fructose-6-phosphate barium salt
Synon: METB N: Fructose-6-P
Synon: METB N: Fructose-6-phosphate
Synon: METB N: Neuberg ester
Synon: METB CAS: 643-13-0
Synon: METB KEGG: C00085
Synon: METB MAPMAN: Fructose-6-P
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
Synon: METB InChIKey: GSXOAOHZAIYLCY-HSUXUTPPSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000510_DL-_correct
Synon: METB N: D-fructose 6-(dihydrogen phosphate)
Synon: METB N: D-fructose 6-phosphate
Synon: METB N: D-fructose 6-phosphates
Synon: METB N: D-Fructose 6-phosphoric acid
Synon: METB N: D-Fructose-6-phosphate barium salt
Synon: METB N: Fructose-6-P
Synon: METB N: Fructose-6-phosphate
Synon: METB N: Neuberg ester
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)
Synon: METB InChIKey: GSXOAOHZAIYLCY-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8a5ba2a2-c127-4ae7-81cc-1daf5f7e2e1f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H64NO9PSi6
MW: 722,264
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2016
Num Peaks: 140
 87 33; 88 28; 89 644; 90 47; 91 20; 
 100 79; 101 313; 102 43; 103 531; 104 56; 
 105 101; 113 62; 114 274; 115 80; 116 87; 
 118 6; 119 39; 126 20; 128 30; 129 601; 
 130 75; 131 140; 133 469; 134 50; 135 78; 
 137 19; 140 18; 142 47; 143 26; 144 8; 
 150 14; 151 30; 156 42; 157 52; 158 13; 
 163 34; 165 9; 166 10; 168 20; 172 37; 
 173 24; 175 7; 179 13; 180 36; 181 35; 
 182 18; 189 31; 190 8; 191 70; 193 29; 
 195 41; 197 15; 202 12; 204 67; 205 18; 
 207 65; 208 12; 210 7; 211 207; 212 30; 
 215 13; 216 26; 217 809; 218 168; 219 61; 
 221 13; 225 76; 226 18; 227 48; 228 17; 
 229 11; 230 26; 232 9; 241 6; 243 8; 
 244 20; 245 25; 246 6; 253 17; 254 18; 
 255 6; 262 38; 263 10; 268 12; 269 25; 
 270 23; 283 15; 284 11; 285 24; 298 24; 
 299 493; 300 176; 301 85; 314 46; 315 1000; 
 316 262; 317 132; 318 25; 319 8; 324 2; 
 326 1; 334 4; 337 2; 342 10; 344 12; 
 348 1; 357 124; 358 37; 359 32; 360 11; 
 369 5; 373 16; 376 3; 380 7; 382 2; 
 386 7; 387 78; 388 26; 389 19; 390 5; 
 393 4; 395 1; 402 9; 403 68; 404 21; 
 409 3; 418 2; 448 8; 449 11; 450 7; 
 451 4; 454 1; 455 5; 458 6; 459 50; 
 460 22; 461 9; 467 3; 480 2; 493 1; 

Name: M000077_A232011-101-xxx_NA_762561,19_TRUE_MDN35_FAME_Gluconic acid-6-phosphate [-H2O] (5TMS)
Synon: MST N: Gluconic acid-6-phosphate [-H2O] (5TMS)
Synon: RI: 762561,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A232011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A232011-101-xxx_
Synon: MST SEL MASS: 471|387|357|299|315
Synon: METB: M000077_D-_preferred
Synon: METB N: 6-O-phosphono-D-gluconic acid
Synon: METB N: 6-Phospho-D-gluconate
Synon: METB N: 6-phospho-D-gluconic acid
Synon: METB N: 6-Phosphogluconic acid
Synon: METB N: 6-phosphogluconic acid trisodium salt
Synon: METB N: Gluconic acid-6-phosphate
Synon: METB KEGG: C00345
Synon: METB MAPMAN: Gluconate-6-P
Synon: METB InChI: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
Synon: METB InChIKey: BIRSGZKFKXLSJQ-SQOUGZDYSA-N
Synon: METB CLASS: Acid (Hexonic, phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/64ad23b5-4f14-47e3-872b-79eeede3d9d7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H51O8PSi5
MW: 603,027
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2017
Num Peaks: 231
 85 61; 86 44; 87 44; 88 13; 89 58; 
 90 5; 91 5; 92 3; 93 1; 94 3; 
 95 6; 96 8; 97 44; 98 9; 99 52; 
 100 535; 101 638; 102 121; 103 405; 104 33; 
 105 34; 106 3; 107 6; 109 1; 111 19; 
 112 3; 113 46; 114 23; 115 124; 116 446; 
 117 171; 118 34; 119 49; 120 4; 121 15; 
 122 13; 123 5; 125 5; 126 3; 127 35; 
 128 14; 129 712; 130 109; 131 238; 132 40; 
 133 449; 134 61; 135 92; 136 9; 137 25; 
 139 1; 140 8; 141 25; 142 39; 143 159; 
 144 1000; 145 138; 146 38; 150 16; 151 44; 
 152 6; 153 8; 155 1; 156 8; 157 187; 
 158 56; 159 19; 160 3; 161 5; 163 13; 
 165 3; 166 4; 167 4; 168 11; 169 66; 
 170 59; 171 19; 172 11; 173 9; 174 39; 
 175 18; 176 5; 177 8; 179 8; 181 32; 
 182 4; 183 16; 184 6; 187 6; 188 35; 
 189 101; 190 27; 191 97; 192 16; 193 51; 
 194 8; 195 44; 196 10; 197 9; 198 5; 
 199 3; 201 6; 202 1; 203 14; 204 221; 
 205 63; 206 19; 207 90; 208 16; 209 11; 
 210 5; 211 235; 212 38; 213 20; 214 8; 
 215 28; 216 18; 217 354; 218 87; 219 35; 
 220 1; 221 18; 222 4; 225 86; 226 14; 
 227 75; 228 16; 229 20; 230 24; 231 18; 
 232 11; 239 1; 240 11; 241 14; 242 8; 
 243 44; 244 21; 245 5; 246 5; 247 40; 
 248 6; 249 1; 253 14; 254 5; 255 5; 
 256 1; 257 1; 258 39; 259 24; 260 10; 
 261 3; 268 3; 269 16; 270 1; 277 1; 
 283 24; 284 19; 285 23; 286 6; 291 11; 
 298 54; 299 728; 300 195; 301 97; 302 13; 
 303 4; 305 14; 306 5; 307 1; 312 1; 
 313 13; 314 32; 315 314; 316 87; 317 46; 
 318 8; 319 3; 320 3; 326 6; 327 5; 
 328 21; 329 5; 330 6; 331 35; 332 13; 
 333 8; 334 1; 340 6; 341 37; 342 29; 
 343 13; 344 3; 345 1; 346 5; 347 4; 
 348 1; 350 1; 351 3; 356 39; 357 303; 
 358 96; 359 46; 360 10; 369 1; 370 3; 
 371 1; 372 1; 373 13; 374 5; 385 19; 
 386 164; 387 619; 388 235; 389 138; 390 34; 
 391 9; 392 1; 414 6; 415 6; 416 1; 
 427 1; 431 1; 441 1; 444 3; 459 4; 
 461 4; 470 3; 471 25; 472 5; 473 1; 
 497 1; 

Name: M001067_A232012-101-xxx_NA_871877,94_TRUE_MDN35_FAME_Flavone, 3-hydroxy- (1TMS)
Synon: MST N: Flavone, 3-hydroxy- (1TMS)
Synon: RI: 871877,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A232012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A232012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001067_NA_correct
Synon: METB N: 3-hydroxy-2-phenyl-4H-1-benzopyran-4-one
Synon: METB N: 3-hydroxy-2-phenyl-4H-chromen-4-one
Synon: METB N: 3-hydroxy-2-phenylchromone
Synon: METB N: 3-Hydroxyflavone
Synon: METB N: flavon-3-ol
Synon: METB N: Flavone, 3-hydroxy-
Synon: METB N: flavonol
Synon: METB KEGG: C01495
Synon: METB InChI: InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H
Synon: METB InChIKey: HVQAJTFOCKOKIN-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e35eb264-65aa-4f02-bf6f-d7e1fdad9f48.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H18O3Si
MW: 310,420
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2018
Num Peaks: 248
 70 5; 71 4; 72 7; 76 68; 77 242; 
 78 21; 79 12; 80 2; 81 6; 82 10; 
 83 10; 84 2; 85 8; 86 14; 87 23; 
 88 28; 89 50; 90 10; 91 22; 92 28; 
 93 19; 94 3; 95 4; 96 8; 97 2; 
 98 9; 99 8; 100 4; 101 15; 102 10; 
 103 18; 104 15; 105 81; 106 8; 107 11; 
 108 1; 109 3; 110 7; 111 8; 112 3; 
 113 16; 114 6; 115 41; 116 6; 117 15; 
 118 10; 119 24; 120 12; 121 10; 122 3; 
 123 2; 124 2; 125 6; 126 18; 127 9; 
 128 4; 129 17; 130 4; 131 13; 132 10; 
 133 54; 134 5; 135 15; 136 3; 137 13; 
 138 10; 139 56; 140 186; 141 16; 142 2; 
 143 6; 144 3; 145 26; 146 5; 150 14; 
 151 25; 152 51; 153 18; 154 4; 155 5; 
 156 1; 157 2; 158 1; 159 7; 160 2; 
 161 12; 162 10; 163 70; 164 70; 165 235; 
 166 36; 167 6; 168 1; 169 2; 170 1; 
 171 1; 172 0; 173 2; 174 3; 175 5; 
 176 21; 177 10; 178 30; 179 18; 180 6; 
 181 41; 182 7; 183 2; 184 1; 185 1; 
 186 1; 187 3; 188 3; 189 16; 190 6; 
 191 8; 192 8; 193 35; 194 7; 195 9; 
 196 2; 197 3; 198 1; 199 1; 200 1; 
 201 1; 202 3; 203 4; 204 1; 205 9; 
 206 4; 207 10; 208 13; 209 33; 210 9; 
 211 3; 212 1; 213 6; 214 1; 215 2; 
 216 1; 217 3; 218 6; 219 4; 220 10; 
 221 11; 222 3; 223 4; 224 1; 225 2; 
 226 2; 227 1; 228 0; 229 0; 230 0; 
 231 2; 232 1; 233 6; 234 5; 235 12; 
 236 40; 237 18; 238 5; 239 4; 240 1; 
 241 1; 242 0; 243 1; 244 0; 245 1; 
 246 0; 247 1; 248 1; 249 2; 250 2; 
 251 6; 252 2; 253 1; 254 1; 255 0; 
 256 0; 257 0; 258 0; 259 0; 260 1; 
 261 1; 262 1; 263 4; 264 7; 265 207; 
 266 75; 267 21; 268 4; 269 1; 270 0; 
 271 0; 272 0; 273 1; 274 0; 275 1; 
 276 1; 277 2; 278 2; 279 12; 280 4; 
 281 2; 282 1; 283 1; 284 1; 285 1; 
 286 1; 287 0; 288 0; 289 0; 290 1; 
 291 1; 292 3; 293 16; 294 64; 295 1000; 
 296 266; 297 78; 298 14; 299 2; 300 1; 
 301 1; 302 0; 303 0; 304 0; 305 0; 
 306 0; 307 1; 308 1; 309 7; 310 9; 
 311 2; 312 1; 313 0; 314 0; 315 0; 
 316 0; 317 0; 318 0; 330 0; 331 0; 
 332 0; 333 0; 348 0; 

Name: M001169_A232013-101-xxx_NA_816784,69_TRUE_MDN35_FAME_Flavone, 2,3-dihydro- (1MEOX) BP
Synon: MST N: Flavone, 2,3-dihydro- (1MEOX) BP
Synon: RI: 816784,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A232013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A232013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001169_NA_correct
Synon: METB N: 2,3-dihydro-2-phenyl-4H-1-benzopyran-4-one
Synon: METB N: 2,3-Dihydroflavone
Synon: METB N: 2-phenyl-2,3-dihydro-4H-chromen-4-one
Synon: METB N: 2-phenyl-4-chromanone
Synon: METB N: flavanone
Synon: METB N: Flavone, 2,3-dihydro-
Synon: METB KEGG: C00766
Synon: METB InChI: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
Synon: METB InChIKey: ZONYXWQDUYMKFB-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3677315d-3b74-4fdf-a1a2-b2d0d1455536.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H15NO2
MW: 253,296
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2019
Num Peaks: 146
 70 5; 76 238; 77 1000; 78 469; 79 37; 
 80 4; 81 10; 82 26; 83 18; 84 20; 
 85 6; 86 16; 87 75; 88 52; 89 207; 
 90 225; 91 431; 92 70; 93 33; 94 14; 
 95 15; 96 17; 97 43; 98 15; 99 9; 
 100 7; 101 47; 102 343; 103 882; 104 340; 
 105 90; 106 33; 107 6; 108 3; 109 3; 
 110 22; 111 40; 112 3; 113 12; 114 12; 
 115 72; 116 43; 117 26; 118 43; 119 72; 
 120 50; 121 802; 122 71; 123 6; 124 1; 
 125 4; 126 13; 127 15; 128 83; 129 23; 
 130 24; 131 18; 132 17; 133 7; 134 20; 
 135 4; 136 1; 137 3; 138 3; 139 22; 
 140 13; 141 5; 142 1; 143 9; 144 26; 
 145 43; 146 30; 150 11; 151 24; 152 62; 
 153 17; 154 12; 155 3; 156 1; 157 2; 
 160 3; 161 5; 162 36; 163 17; 164 17; 
 165 86; 166 31; 167 72; 168 15; 169 2; 
 170 1; 174 1; 175 8; 176 140; 177 40; 
 178 67; 179 26; 180 15; 181 16; 182 4; 
 183 1; 187 1; 188 2; 189 12; 190 17; 
 191 50; 192 74; 193 50; 194 78; 195 25; 
 196 5; 197 0; 201 3; 202 13; 203 15; 
 204 32; 205 23; 206 14; 207 34; 208 8; 
 209 3; 210 2; 211 1; 217 0; 218 5; 
 219 25; 220 485; 221 190; 222 401; 223 78; 
 224 10; 225 1; 235 0; 236 3; 237 3; 
 238 3; 239 1; 240 1; 242 0; 251 5; 
 252 273; 253 278; 254 47; 255 7; 256 1; 
 269 0; 

Name: M001174_A232014-101-xxx_NA_813976,19_TRUE_MDN35_FAME_Galacturonic acid-1-phosphate (6TMS)
Synon: MST N: Galacturonic acid-1-phosphate (6TMS)
Synon: RI: 813976,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A232014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A232014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001174_NA_correct
Synon: METB N: Galacturonic acid-1-phosphate
Synon: METB InChI: InChI=1S/C6H11O11P/c7-1(3(9)5(11)12)2(8)4(10)6(13)17-18(14,15)16/h1-4,7-10H,(H,11,12)(H2,14,15,16)/t1-,2+,3+,4-/m1/s1
Synon: METB InChIKey: YRFMVCSLWLGHJY-CMPLKCRRSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2becf294-e52d-43e6-87c8-15f0f90409ec.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H59O10PSi6
MW: 707,206
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2020
Num Peaks: 304
 70 41; 71 106; 72 178; 76 68; 77 150; 
 78 5; 79 30; 81 40; 82 5; 83 62; 
 84 19; 85 58; 86 15; 87 44; 88 11; 
 89 57; 90 5; 91 10; 92 3; 93 12; 
 94 3; 95 31; 96 3; 97 27; 98 15; 
 99 66; 100 14; 101 191; 102 39; 103 217; 
 104 25; 105 41; 107 21; 108 2; 109 8; 
 111 42; 112 6; 113 57; 114 13; 115 96; 
 116 138; 117 129; 118 21; 119 71; 120 9; 
 121 29; 122 3; 123 24; 125 17; 126 5; 
 127 38; 128 10; 129 358; 130 47; 131 186; 
 132 36; 133 640; 134 85; 135 134; 136 14; 
 137 45; 138 5; 139 10; 140 4; 141 28; 
 142 25; 143 328; 144 42; 145 70; 146 8; 
 150 22; 151 54; 152 6; 153 17; 154 3; 
 155 8; 156 19; 157 72; 158 10; 159 20; 
 160 4; 161 14; 163 16; 164 2; 165 14; 
 166 2; 167 20; 168 4; 169 243; 170 34; 
 171 40; 172 6; 173 13; 174 4; 175 15; 
 176 4; 177 21; 178 5; 179 10; 180 2; 
 181 54; 182 10; 183 27; 184 9; 185 25; 
 186 5; 187 11; 188 4; 189 115; 190 42; 
 191 163; 192 31; 193 74; 194 14; 195 35; 
 196 8; 197 25; 198 5; 199 5; 201 11; 
 202 3; 203 16; 204 550; 205 124; 206 50; 
 207 105; 208 21; 209 22; 210 6; 211 261; 
 212 42; 213 29; 214 6; 215 59; 216 16; 
 217 1000; 218 197; 219 91; 220 14; 221 45; 
 222 11; 223 7; 224 2; 225 94; 226 16; 
 227 53; 228 17; 229 17; 230 13; 231 30; 
 232 22; 233 16; 234 3; 235 2; 236 1; 
 237 2; 240 1; 241 7; 242 2; 243 40; 
 244 10; 245 47; 246 15; 247 7; 248 11; 
 249 4; 250 1; 251 1; 255 6; 256 4; 
 257 156; 258 37; 259 36; 260 6; 261 5; 
 262 1; 263 1; 264 0; 265 3; 266 1; 
 267 2; 269 11; 270 2; 271 5; 275 3; 
 277 1; 278 0; 279 4; 280 0; 281 0; 
 283 32; 284 14; 285 59; 286 15; 287 13; 
 289 2; 290 1; 291 16; 292 21; 293 7; 
 294 4; 295 1; 297 3; 298 32; 299 887; 
 300 244; 301 125; 302 26; 303 11; 304 4; 
 305 85; 306 47; 307 23; 308 8; 309 1; 
 310 1; 311 1; 313 16; 314 85; 315 426; 
 316 122; 317 63; 318 44; 319 19; 320 10; 
 321 3; 322 1; 323 1; 324 1; 328 15; 
 329 6; 331 25; 332 10; 333 30; 334 9; 
 335 7; 336 1; 337 2; 338 1; 339 1; 
 340 1; 341 8; 342 2; 343 26; 344 6; 
 345 9; 346 14; 347 14; 348 7; 349 4; 
 350 1; 351 1; 352 0; 356 9; 357 12; 
 358 6; 359 35; 360 11; 361 4; 369 10; 
 370 4; 371 2; 372 2; 373 15; 374 13; 
 375 21; 376 7; 377 4; 385 2; 386 15; 
 387 110; 388 45; 389 29; 390 8; 391 2; 
 392 7; 393 3; 394 1; 395 0; 407 3; 
 408 1; 409 8; 410 2; 411 2; 421 8; 
 422 4; 428 1; 429 3; 430 1; 431 3; 
 432 1; 435 1; 448 1; 449 14; 450 7; 
 451 5; 452 1; 457 1; 464 4; 465 2; 
 501 0; 511 6; 512 3; 513 2; 

Name: M001229_A232015-101-xxx_NA_815775,62_PRED_MDN35_FAME_Glycylglycylglycine (4TMS)
Synon: MST N: Glycylglycylglycine (4TMS)
Synon: RI: 815775,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A232015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A232015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001229_NA_correct
Synon: METB N: Glycylglycylglycine
Synon: METB N: Glycyl-glycyl-glycine
Synon: METB N: Gly-Gly-Gly
Synon: METB N: Triglycine
Synon: METB InChI: InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)
Synon: METB InChIKey: XKUKSGPZAADMRA-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0a34b2ed-8641-473b-ac46-fea01961c66d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2021
Num Peaks: 63
 70 8; 72 39; 76 12; 77 18; 83 1; 
 84 6; 86 356; 87 33; 88 16; 97 0; 
 99 5; 100 174; 101 25; 102 93; 103 13; 
 104 1; 113 4; 114 4; 115 7; 116 33; 
 117 27; 128 4; 129 3; 130 50; 131 34; 
 132 10; 133 36; 134 1; 141 6; 142 10; 
 143 18; 144 4; 146 11; 157 1; 158 17; 
 160 16; 171 13; 172 31; 173 7; 174 1000; 
 175 174; 176 94; 177 4; 185 22; 187 13; 
 201 8; 203 2; 207 3; 213 1; 215 33; 
 216 3; 218 5; 222 0; 246 0; 248 44; 
 249 10; 293 0; 303 21; 373 5; 374 1; 
 462 40; 463 23; 464 7; 

Name: M000711_A233001-101-xxx_NA_812169,62_PRED_MDN35_FAME_Mannose-6-phosphate (1MEOX) (6TMS) BP
Synon: MST N: Mannose-6-phosphate (1MEOX) (6TMS) BP
Synon: RI: 812169,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A233001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A233001-101-xxx_
Synon: MST SEL MASS: 160|387|299|471|357
Synon: METB: M000711_D-_preferred
Synon: METB N: 6-O-phosphono-D-mannose
Synon: METB N: aldehydo-D-mannose 6-(dihydrogen phosphate)
Synon: METB N: aldehydo-D-mannose 6-phosphate
Synon: METB N: Mannose-6-phosphate
Synon: METB N: Mannose-6-phosphate| Glucose-6-phosphate
Synon: METB KEGG: C00275
Synon: METB MAPMAN: Mannose-6-P
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1
Synon: METB InChIKey: VFRROHXSMXFLSN-KVTDHHQDSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000711_DL-_correct
Synon: METB N: 6-O-phosphono-D-mannose
Synon: METB N: aldehydo-D-mannose 6-(dihydrogen phosphate)
Synon: METB N: aldehydo-D-mannose 6-phosphate
Synon: METB N: Mannose-6-phosphate
Synon: METB N: Mannose-6-phosphate| Glucose-6-phosphate
Synon: METB KEGG: C01236
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)
Synon: METB InChIKey: VFRROHXSMXFLSN-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aebaecd3-762d-43a1-b5fb-e19dc99655a5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H64NO9PSi6
MW: 722,264
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2022
Num Peaks: 255
 70 16; 71 21; 72 112; 76 33; 77 73; 
 78 10; 79 14; 80 6; 81 15; 82 12; 
 83 11; 84 13; 85 38; 86 14; 89 312; 
 90 20; 91 16; 92 4; 93 8; 95 6; 
 96 6; 97 10; 98 12; 99 26; 100 58; 
 101 272; 102 60; 103 333; 104 27; 105 89; 
 106 11; 107 11; 109 5; 111 12; 112 7; 
 113 30; 114 25; 115 47; 116 133; 117 95; 
 118 10; 119 37; 126 11; 127 20; 129 452; 
 130 90; 131 190; 132 17; 133 357; 134 40; 
 135 69; 136 7; 137 16; 138 9; 141 17; 
 142 17; 143 58; 144 10; 145 19; 150 11; 
 151 24; 152 9; 153 12; 154 9; 155 12; 
 157 236; 158 39; 159 11; 160 338; 161 74; 
 162 16; 163 26; 164 6; 165 6; 167 5; 
 168 7; 169 24; 170 12; 171 9; 172 19; 
 173 21; 174 13; 175 11; 177 10; 178 6; 
 179 8; 180 8; 181 22; 182 6; 183 8; 
 184 3; 185 6; 186 9; 187 7; 189 52; 
 190 9; 191 74; 192 12; 193 38; 194 8; 
 195 35; 196 11; 197 10; 198 8; 200 6; 
 201 9; 202 5; 203 12; 204 87; 205 41; 
 207 83; 208 12; 209 15; 210 12; 211 205; 
 212 39; 213 16; 214 10; 215 19; 217 282; 
 218 59; 219 18; 221 16; 222 5; 223 7; 
 225 58; 226 11; 227 47; 228 23; 229 23; 
 230 20; 231 22; 232 13; 233 9; 234 5; 
 235 5; 240 6; 241 13; 243 38; 244 18; 
 245 9; 246 10; 247 85; 248 17; 249 6; 
 250 3; 253 15; 254 8; 255 9; 256 7; 
 257 4; 258 3; 259 12; 267 7; 268 18; 
 269 22; 270 13; 271 6; 273 4; 274 14; 
 275 6; 277 4; 278 3; 281 5; 283 27; 
 284 9; 285 26; 286 12; 287 6; 288 4; 
 291 14; 292 5; 297 8; 298 35; 299 712; 
 300 187; 301 88; 302 22; 303 9; 304 4; 
 305 9; 306 8; 307 6; 309 4; 310 3; 
 311 3; 312 4; 313 17; 314 37; 315 356; 
 316 87; 317 48; 318 12; 319 16; 320 6; 
 327 3; 328 15; 329 6; 330 5; 331 52; 
 332 21; 333 13; 334 4; 339 3; 341 32; 
 342 16; 343 15; 344 5; 347 3; 348 3; 
 355 4; 357 330; 358 93; 359 40; 360 10; 
 369 10; 370 8; 371 11; 372 7; 373 28; 
 374 10; 375 6; 376 6; 377 4; 381 5; 
 383 6; 385 11; 386 116; 387 1000; 388 363; 
 389 206; 390 43; 391 16; 392 6; 403 14; 
 404 6; 405 4; 415 5; 416 3; 429 3; 
 431 5; 443 6; 444 4; 445 5; 448 4; 
 456 3; 459 7; 460 4; 461 13; 462 7; 
 471 75; 472 29; 473 21; 474 8; 475 4; 

Name: M000513_A233002-101-xxx_NA_775879,88_PRED_MDN35_FAME_Glucose-6-phosphate (1MEOX) (6TMS) MP
Synon: MST N: Glucose-6-phosphate (1MEOX) (6TMS) MP
Synon: RI: 775879,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A233002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A233002-101-xxx_
Synon: MST SEL MASS: 160|387|299|471|357
Synon: METB: M000513_L-_rare
Synon: METB N: 6-O-phosphono-D-glucopyranose
Synon: METB N: D-glucopyranose 6-(dihydrogen phosphate)
Synon: METB N: D-glucopyranose 6-phosphate
Synon: METB N: D-Glucose 6-phosphate
Synon: METB N: Glucose-6-phosphate
Synon: METB N: Glucose-6-phosphate| Galactose-6-phosphate
Synon: METB N: Glucose-6-phosphate| Mannose-6-phosphate
Synon: METB N: Robison ester
Synon: METB KEGG: C01236
Synon: METB MAPMAN: glucose-6-p
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m1/s1
Synon: METB InChIKey: VFRROHXSMXFLSN-VANKVMQKSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000513_DL-_correct
Synon: METB N: 6-O-phosphono-D-glucopyranose
Synon: METB N: D-glucopyranose 6-(dihydrogen phosphate)
Synon: METB N: D-glucopyranose 6-phosphate
Synon: METB N: D-Glucose 6-phosphate
Synon: METB N: Glucose-6-phosphate
Synon: METB N: Glucose-6-phosphate| Galactose-6-phosphate
Synon: METB N: Glucose-6-phosphate| Mannose-6-phosphate
Synon: METB N: Robison ester
Synon: METB KEGG: C01236
Synon: METB MAPMAN: glucose-6-p
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4?,5+,6+/m0/s1
Synon: METB InChIKey: VFRROHXSMXFLSN-UQIFEBIISA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000513_D-_preferred
Synon: METB N: 6-O-phosphono-D-glucopyranose
Synon: METB N: D-glucopyranose 6-(dihydrogen phosphate)
Synon: METB N: D-glucopyranose 6-phosphate
Synon: METB N: D-Glucose 6-phosphate
Synon: METB N: Glucose-6-phosphate
Synon: METB N: Glucose-6-phosphate| Galactose-6-phosphate
Synon: METB N: Glucose-6-phosphate| Mannose-6-phosphate
Synon: METB N: Robison ester
Synon: METB CAS: 56-73-5
Synon: METB KEGG: C00092
Synon: METB MAPMAN: glucose-6-p
Synon: METB InChI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1
Synon: METB InChIKey: NBSCHQHZLSJFNQ-GASJEMHNSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/249ea5fd-66e6-4293-838b-586365a336f4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H64NO9PSi6
MW: 722,264
CAS#: NA
Comment: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2023
Num Peaks: 179
 70 37; 71 32; 72 140; 76 42; 77 72; 
 82 60; 83 19; 84 22; 85 54; 86 39; 
 87 43; 88 19; 89 271; 90 27; 91 24; 
 97 20; 99 42; 100 73; 101 269; 102 72; 
 103 235; 104 29; 105 142; 106 22; 111 21; 
 112 17; 113 43; 114 65; 115 71; 116 127; 
 117 114; 118 18; 119 48; 121 19; 126 15; 
 127 28; 128 32; 129 488; 130 120; 131 232; 
 132 38; 133 388; 134 57; 135 83; 137 29; 
 138 19; 141 20; 142 33; 143 76; 144 13; 
 145 50; 150 16; 151 38; 153 11; 154 12; 
 155 16; 156 17; 157 244; 158 56; 159 28; 
 160 567; 161 128; 162 34; 163 39; 168 12; 
 169 26; 170 15; 171 20; 172 17; 173 32; 
 174 23; 175 20; 177 13; 180 11; 181 39; 
 183 14; 186 42; 187 12; 189 69; 190 19; 
 191 114; 192 20; 193 61; 194 13; 195 43; 
 196 19; 197 18; 203 23; 204 117; 205 54; 
 206 17; 207 115; 208 29; 209 22; 210 22; 
 211 206; 212 50; 213 26; 214 11; 215 26; 
 216 41; 217 311; 218 75; 219 33; 221 79; 
 225 77; 226 18; 227 52; 228 39; 229 33; 
 230 37; 231 49; 232 18; 234 14; 241 12; 
 243 36; 244 22; 245 11; 246 18; 247 134; 
 248 29; 249 16; 253 22; 255 10; 259 10; 
 260 12; 262 13; 268 19; 269 32; 270 18; 
 274 26; 275 10; 283 41; 284 14; 285 30; 
 286 19; 291 17; 298 32; 299 815; 300 218; 
 301 112; 302 28; 303 9; 305 18; 313 20; 
 314 55; 315 361; 316 98; 317 53; 318 15; 
 319 16; 328 18; 331 102; 332 34; 333 17; 
 341 52; 342 20; 343 15; 357 331; 358 100; 
 359 50; 364 19; 369 13; 370 9; 373 23; 
 374 12; 376 10; 386 116; 387 1000; 388 359; 
 389 210; 390 56; 391 17; 403 16; 407 7; 
 443 9; 471 105; 472 45; 473 26; 

Name: M000870_A233004-101-xxx_NA_818848,44_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 818848,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A233004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A233004-101-xxx_
Synon: MST SEL MASS: 221|281|355|429|503
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/34608af7-9e64-4a2e-a1fc-0a2b67a95d2c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2024
Num Peaks: 100
 71 7; 84 7; 85 15; 87 60; 89 7; 
 90 7; 91 7; 103 15; 117 52; 131 104; 
 132 7; 133 112; 134 7; 145 60; 155 7; 
 163 45; 191 67; 192 7; 193 22; 205 75; 
 206 7; 207 500; 208 97; 209 60; 221 1000; 
 222 209; 223 127; 224 15; 237 52; 238 7; 
 239 7; 249 30; 250 7; 251 22; 260 7; 
 263 15; 264 7; 265 60; 266 15; 267 142; 
 268 37; 269 15; 279 30; 280 15; 281 836; 
 282 209; 283 134; 284 15; 287 7; 295 149; 
 296 37; 297 30; 325 67; 326 22; 327 82; 
 328 22; 331 7; 339 22; 340 7; 341 179; 
 342 60; 343 52; 344 7; 354 15; 355 493; 
 356 179; 357 119; 358 30; 359 7; 369 45; 
 370 15; 371 15; 374 7; 378 7; 383 15; 
 399 15; 400 7; 401 52; 402 22; 403 15; 
 413 7; 415 30; 416 7; 417 7; 428 15; 
 429 388; 430 187; 431 119; 432 30; 450 7; 
 451 7; 461 15; 467 7; 475 7; 503 164; 
 504 97; 505 75; 506 22; 507 7; 533 7; 

Name: M000000_A233005-101-xxx_NA_816714,25_PRED_MDN35_FAME_Unknown#sst-cgl-116
Synon: MST N: Unknown#sst-cgl-116
Synon: RI: 816714,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A233005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A233005-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/43b7e70d-6f51-4fe6-abb7-f815a6a094b7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2025
Num Peaks: 170
 70 8; 81 5; 82 6; 85 8; 86 5; 
 88 7; 89 6; 92 3; 94 3; 98 8; 
 100 63; 101 12; 103 40; 106 3; 107 3; 
 110 3; 112 6; 113 4; 114 26; 116 10; 
 117 6; 118 3; 121 5; 122 2; 123 3; 
 124 2; 125 2; 126 10; 128 1000; 129 135; 
 130 57; 131 13; 132 15; 133 33; 134 6; 
 146 6; 151 5; 156 17; 159 3; 161 3; 
 163 5; 166 3; 169 3; 172 3; 174 5; 
 175 3; 176 21; 177 7; 179 5; 183 4; 
 190 21; 191 13; 192 6; 196 4; 201 2; 
 202 80; 204 14; 205 12; 206 4; 207 11; 
 215 4; 216 12; 217 29; 218 38; 219 64; 
 220 7; 221 9; 222 3; 226 3; 227 3; 
 228 3; 229 5; 230 10; 231 8; 232 26; 
 234 6; 236 2; 237 3; 239 4; 240 2; 
 241 3; 242 2; 245 16; 247 7; 248 2; 
 249 2; 252 2; 253 3; 254 3; 257 2; 
 258 4; 262 3; 269 3; 270 3; 272 2; 
 274 19; 275 5; 276 3; 277 3; 281 3; 
 282 3; 289 1; 291 20; 295 2; 298 2; 
 299 25; 302 4; 303 2; 306 29; 307 11; 
 309 3; 311 2; 314 3; 315 8; 318 5; 
 319 4; 320 2; 322 2; 325 2; 334 2; 
 339 3; 341 4; 346 3; 349 2; 352 2; 
 355 3; 359 4; 372 2; 386 5; 387 20; 
 389 5; 391 2; 392 1; 399 1; 400 2; 
 403 2; 406 1; 408 2; 411 1; 413 1; 
 415 2; 417 2; 421 1; 428 1; 430 2; 
 439 1; 447 2; 457 48; 458 17; 459 10; 
 460 3; 461 4; 462 2; 465 1; 475 1; 
 491 1; 502 1; 508 1; 514 2; 524 9; 
 525 5; 526 3; 528 1; 530 2; 533 2; 
 541 2; 545 2; 555 1; 562 1; 567 1; 

Name: M000000_A234001-101-xxx_NA_816174,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 816174,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A234001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A234001-101-xxx_
Synon: MST SEL MASS: 217|357|424|103|383
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cdf15815-3903-4fe0-9548-093eea1d517f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2028
Num Peaks: 127
 70 8; 72 32; 82 6; 86 8; 89 16; 
 98 2; 99 12; 100 60; 101 26; 103 173; 
 104 12; 105 6; 106 10; 111 10; 113 12; 
 115 4; 116 6; 117 24; 119 8; 122 2; 
 125 10; 126 2; 127 34; 128 2; 129 70; 
 130 6; 131 48; 132 6; 133 95; 134 10; 
 135 4; 136 2; 140 6; 141 4; 142 14; 
 143 60; 144 10; 145 6; 151 4; 154 6; 
 157 12; 158 12; 159 2; 166 4; 172 4; 
 177 4; 179 2; 180 2; 184 2; 185 4; 
 186 4; 189 26; 191 14; 192 6; 193 4; 
 198 4; 201 4; 202 10; 203 6; 204 10; 
 207 4; 209 4; 211 2; 215 52; 216 14; 
 217 1000; 218 195; 219 89; 220 8; 221 4; 
 225 4; 229 2; 230 36; 231 6; 239 8; 
 252 2; 253 10; 254 4; 255 8; 257 6; 
 265 4; 266 2; 267 20; 268 4; 269 50; 
 270 12; 281 8; 282 4; 283 14; 285 2; 
 327 4; 329 2; 355 26; 356 18; 357 129; 
 358 44; 359 20; 369 6; 370 6; 371 18; 
 372 10; 373 4; 382 4; 383 18; 384 10; 
 385 4; 386 8; 409 4; 410 2; 411 20; 
 412 10; 423 10; 424 64; 425 36; 426 16; 
 443 2; 496 12; 497 10; 498 4; 499 6; 
 500 4; 501 4; 513 2; 514 6; 589 10; 
 590 4; 591 4; 

Name: M000000_A234002-101-xxx_NA_820152,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 820152,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A234002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A234002-101-xxx_
Synon: MST SEL MASS: 245|288|417|489|205
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8d206d14-c06b-45e4-a472-f452736a1d77.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2029
Num Peaks: 33
 89 286; 100 194; 103 1000; 117 616; 129 307; 
 133 476; 142 125; 172 125; 189 104; 190 113; 
 191 120; 201 138; 205 531; 206 81; 207 104; 
 214 136; 217 189; 228 71; 245 617; 246 131; 
 284 65; 288 196; 289 60; 401 65; 416 65; 
 417 549; 418 191; 419 110; 430 110; 448 104; 
 459 110; 489 204; 490 65; 

Name: M000000_A234005-101-xxx_NA_821233,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 821233,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A234005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A234005-101-xxx_
Synon: MST SEL MASS: 277|159|204|217|233
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a091014a-8c7c-4e5e-9c82-d42d8ee6d4bb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2030
Num Peaks: 42
 70 30; 78 80; 90 50; 96 40; 99 30; 
 103 90; 123 20; 126 50; 143 40; 145 40; 
 157 50; 159 100; 162 50; 171 30; 172 30; 
 178 40; 188 20; 189 30; 191 148; 196 30; 
 204 1000; 205 208; 206 60; 207 40; 217 248; 
 218 60; 219 40; 221 40; 226 20; 233 100; 
 249 20; 272 20; 277 158; 278 50; 291 30; 
 295 20; 305 20; 325 20; 342 20; 357 10; 
 369 20; 588 10; 

Name: M000000_A234006-101-xxx_NA_820370,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 820370,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A234006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A234006-101-xxx_
Synon: MST SEL MASS: 202|229|372|357|130
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1be5d8f2-83f7-48fe-9fb2-03b70f812e70.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2031
Num Peaks: 53
 70 28; 84 46; 100 27; 103 41; 105 24; 
 108 25; 112 24; 129 55; 134 29; 138 16; 
 146 37; 153 19; 158 18; 166 14; 169 19; 
 172 13; 174 20; 177 41; 181 20; 183 20; 
 186 15; 192 19; 196 13; 200 28; 202 1000; 
 203 174; 204 46; 206 5; 213 12; 228 12; 
 246 8; 248 10; 254 14; 265 18; 274 10; 
 277 10; 298 13; 315 14; 327 20; 328 15; 
 331 15; 332 11; 365 8; 370 12; 372 81; 
 373 25; 408 7; 416 10; 437 6; 440 4; 
 475 9; 518 9; 541 7; 

Name: M000712_A235001-101-xxx_NA_847334,31_PRED_MDN35_FAME_Galactose-6-phosphate (1MEOX) (6TMS) BP
Synon: MST N: Galactose-6-phosphate (1MEOX) (6TMS) BP
Synon: RI: 847334,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A235001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A235001-101-xxx_
Synon: MST SEL MASS: 160|387|299|471|357
Synon: METB: M000712_DL-_correct
Synon: METB N: 6-O-phosphono-D-galactose
Synon: METB N: aldehydo-D-galactose 6-(dihydrogen phosphate)
Synon: METB N: aldehydo-D-galactose 6-phosphate
Synon: METB N: D-Galactose 6-Phosphate
Synon: METB N: D-galactose, 6-(dihydrogen phosphate)
Synon: METB N: Galactose 6-Phosphate
Synon: METB N: galactose-6-phosphate
Synon: METB N: Galactose-6-phosphate
Synon: METB N: Galactose-6-phosphate| Glucose-6-phosphate
Synon: METB KEGG: C01236
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)
Synon: METB InChIKey: VFRROHXSMXFLSN-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000712_D-_preferred
Synon: METB N: 6-O-phosphono-D-galactose
Synon: METB N: aldehydo-D-galactose 6-(dihydrogen phosphate)
Synon: METB N: aldehydo-D-galactose 6-phosphate
Synon: METB N: D-Galactose 6-Phosphate
Synon: METB N: D-galactose, 6-(dihydrogen phosphate)
Synon: METB N: Galactose 6-Phosphate
Synon: METB N: galactose-6-phosphate
Synon: METB N: Galactose-6-phosphate
Synon: METB N: Galactose-6-phosphate| Glucose-6-phosphate
Synon: METB KEGG: C01113
Synon: METB MAPMAN: Galactose-6-P
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6-/m0/s1
Synon: METB InChIKey: VFRROHXSMXFLSN-KCDKBNATSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2818ee61-174c-4579-bb4f-4f0c9f00ad3b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H64NO9PSi6
MW: 722,264
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2033
Num Peaks: 423
 70 59; 71 91; 72 210; 76 74; 77 145; 
 78 23; 79 72; 80 15; 81 63; 82 37; 
 83 64; 84 48; 85 89; 86 36; 87 69; 
 88 37; 89 225; 90 29; 91 63; 92 35; 
 93 30; 94 20; 95 31; 96 21; 97 56; 
 98 27; 99 86; 100 72; 101 345; 102 157; 
 103 373; 104 70; 105 104; 106 37; 107 45; 
 108 12; 109 17; 110 10; 111 40; 112 22; 
 113 72; 114 30; 115 120; 116 187; 117 158; 
 118 43; 119 81; 120 25; 121 41; 122 11; 
 123 22; 124 14; 125 27; 126 30; 127 59; 
 128 34; 129 552; 130 127; 131 313; 132 68; 
 133 501; 134 94; 135 144; 136 18; 137 58; 
 138 8; 139 27; 140 21; 141 42; 142 37; 
 143 215; 144 37; 145 83; 146 23; 150 39; 
 151 66; 152 31; 153 41; 154 18; 155 30; 
 156 30; 157 236; 158 52; 159 47; 160 133; 
 161 56; 162 26; 163 53; 164 13; 165 32; 
 166 16; 167 28; 168 21; 169 92; 170 40; 
 171 40; 172 24; 173 36; 174 26; 175 32; 
 176 8; 177 52; 178 22; 179 31; 180 25; 
 181 71; 182 28; 183 31; 184 26; 185 22; 
 186 20; 187 23; 188 29; 189 120; 190 36; 
 191 143; 192 41; 193 82; 194 27; 195 70; 
 196 20; 197 59; 198 18; 199 32; 200 10; 
 201 28; 202 12; 203 47; 204 161; 205 84; 
 206 31; 207 147; 208 35; 209 42; 210 32; 
 211 261; 212 74; 213 38; 214 12; 215 35; 
 216 23; 217 366; 218 109; 219 80; 220 75; 
 221 79; 222 23; 223 25; 224 20; 225 89; 
 226 23; 227 93; 228 47; 229 51; 230 58; 
 231 57; 232 27; 233 36; 234 25; 235 20; 
 236 9; 237 6; 238 9; 239 14; 240 19; 
 241 26; 242 21; 243 53; 244 37; 245 38; 
 246 21; 247 223; 248 53; 249 29; 250 19; 
 251 24; 252 23; 253 44; 254 21; 255 24; 
 256 24; 258 12; 259 47; 260 17; 261 18; 
 262 12; 263 10; 264 10; 265 10; 266 18; 
 267 16; 268 18; 269 46; 270 23; 271 29; 
 272 18; 273 25; 274 19; 275 19; 276 24; 
 277 33; 278 19; 279 17; 280 10; 281 14; 
 282 19; 283 52; 284 22; 285 53; 286 26; 
 287 24; 288 15; 289 20; 290 24; 291 46; 
 292 48; 293 16; 294 9; 295 14; 296 14; 
 297 19; 298 84; 299 1000; 300 280; 301 144; 
 302 33; 303 15; 304 16; 305 56; 306 37; 
 307 39; 308 25; 309 6; 310 9; 311 5; 
 312 14; 313 33; 314 125; 315 431; 316 123; 
 317 76; 318 22; 319 19; 320 22; 321 19; 
 322 15; 323 5; 324 9; 325 9; 327 23; 
 328 35; 329 25; 330 15; 331 24; 332 26; 
 333 110; 334 37; 335 35; 336 22; 338 15; 
 339 9; 340 23; 341 54; 342 38; 343 37; 
 344 24; 345 25; 346 19; 347 18; 348 10; 
 349 18; 350 20; 351 15; 352 5; 353 10; 
 354 10; 355 19; 356 40; 357 315; 358 107; 
 359 59; 360 27; 361 28; 362 21; 363 15; 
 364 14; 365 9; 366 9; 367 14; 368 9; 
 369 26; 370 31; 371 27; 372 9; 373 36; 
 374 23; 375 16; 376 16; 377 15; 378 14; 
 379 15; 380 19; 381 18; 382 9; 383 9; 
 384 28; 385 25; 386 165; 387 814; 388 330; 
 389 194; 390 63; 391 20; 392 19; 393 20; 
 394 28; 395 9; 396 23; 397 28; 398 14; 
 399 5; 400 9; 402 9; 405 11; 406 10; 
 407 24; 408 9; 409 14; 410 18; 411 18; 
 412 5; 413 18; 414 5; 415 11; 416 9; 
 417 14; 422 9; 423 15; 424 14; 425 18; 
 426 18; 427 9; 429 28; 430 5; 431 10; 
 432 14; 433 23; 434 11; 435 20; 436 14; 
 438 14; 441 5; 442 14; 443 9; 444 19; 
 445 5; 446 14; 447 19; 448 19; 449 10; 
 450 10; 451 13; 452 11; 453 5; 454 18; 
 458 10; 459 17; 460 18; 461 15; 463 15; 
 464 19; 466 14; 467 14; 469 5; 470 25; 
 471 65; 472 43; 473 38; 474 15; 475 14; 
 482 14; 483 14; 484 14; 487 9; 488 14; 
 490 9; 495 14; 496 9; 503 5; 504 5; 
 511 9; 513 9; 517 14; 520 14; 521 14; 
 522 10; 524 9; 525 9; 527 14; 531 5; 
 533 14; 534 9; 539 14; 540 5; 542 18; 
 546 5; 547 14; 548 9; 556 5; 558 5; 
 560 14; 561 10; 562 10; 563 10; 564 9; 
 567 9; 570 5; 571 9; 572 5; 574 5; 
 584 5; 586 5; 587 5; 

Name: M000513_A235002-101-xxx_NA_781714,75_PRED_MDN35_FAME_Glucose-6-phosphate (1MEOX) (6TMS) BP
Synon: MST N: Glucose-6-phosphate (1MEOX) (6TMS) BP
Synon: RI: 781714,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A235002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A235002-101-xxx_
Synon: MST SEL MASS: 160|387|299|471|357
Synon: METB: M000513_L-_rare
Synon: METB N: 6-O-phosphono-D-glucopyranose
Synon: METB N: D-glucopyranose 6-(dihydrogen phosphate)
Synon: METB N: D-glucopyranose 6-phosphate
Synon: METB N: D-Glucose 6-phosphate
Synon: METB N: Glucose-6-phosphate
Synon: METB N: Glucose-6-phosphate| Galactose-6-phosphate
Synon: METB N: Glucose-6-phosphate| Mannose-6-phosphate
Synon: METB N: Robison ester
Synon: METB KEGG: C01236
Synon: METB MAPMAN: glucose-6-p
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m1/s1
Synon: METB InChIKey: VFRROHXSMXFLSN-VANKVMQKSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000513_DL-_correct
Synon: METB N: 6-O-phosphono-D-glucopyranose
Synon: METB N: D-glucopyranose 6-(dihydrogen phosphate)
Synon: METB N: D-glucopyranose 6-phosphate
Synon: METB N: D-Glucose 6-phosphate
Synon: METB N: Glucose-6-phosphate
Synon: METB N: Glucose-6-phosphate| Galactose-6-phosphate
Synon: METB N: Glucose-6-phosphate| Mannose-6-phosphate
Synon: METB N: Robison ester
Synon: METB KEGG: C01236
Synon: METB MAPMAN: glucose-6-p
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4?,5+,6+/m0/s1
Synon: METB InChIKey: VFRROHXSMXFLSN-UQIFEBIISA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000513_D-_preferred
Synon: METB N: 6-O-phosphono-D-glucopyranose
Synon: METB N: D-glucopyranose 6-(dihydrogen phosphate)
Synon: METB N: D-glucopyranose 6-phosphate
Synon: METB N: D-Glucose 6-phosphate
Synon: METB N: Glucose-6-phosphate
Synon: METB N: Glucose-6-phosphate| Galactose-6-phosphate
Synon: METB N: Glucose-6-phosphate| Mannose-6-phosphate
Synon: METB N: Robison ester
Synon: METB CAS: 56-73-5
Synon: METB KEGG: C00092
Synon: METB MAPMAN: glucose-6-p
Synon: METB InChI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1
Synon: METB InChIKey: NBSCHQHZLSJFNQ-GASJEMHNSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1c7cf56b-eba8-4080-a6ef-5138c443b2bf.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H64NO9PSi6
MW: 722,264
CAS#: NA
Comment: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2034
Num Peaks: 166
 76 37; 85 47; 86 24; 87 30; 89 306; 
 90 33; 91 33; 97 28; 99 34; 100 56; 
 101 243; 102 66; 103 356; 104 41; 105 79; 
 106 24; 107 19; 111 24; 113 38; 114 36; 
 115 58; 116 133; 117 98; 118 19; 119 50; 
 121 22; 127 29; 128 25; 129 438; 130 103; 
 131 217; 132 35; 133 347; 134 54; 135 73; 
 136 15; 137 29; 138 12; 141 18; 142 23; 
 143 62; 145 31; 150 18; 151 40; 153 16; 
 154 16; 155 12; 157 216; 158 37; 159 35; 
 160 233; 161 88; 162 19; 163 39; 169 37; 
 170 11; 172 24; 173 24; 174 17; 175 17; 
 177 16; 180 14; 181 35; 183 15; 186 16; 
 188 13; 189 59; 190 16; 191 88; 192 18; 
 193 50; 195 37; 196 19; 197 17; 201 16; 
 203 29; 204 92; 205 59; 206 18; 207 77; 
 208 25; 209 19; 211 193; 212 39; 213 22; 
 214 13; 215 21; 216 16; 217 259; 218 60; 
 219 28; 225 69; 226 19; 227 49; 228 35; 
 229 31; 230 32; 231 32; 232 11; 233 12; 
 241 12; 242 10; 243 37; 244 20; 247 116; 
 248 29; 249 19; 253 23; 259 15; 267 9; 
 268 17; 269 25; 270 11; 274 16; 275 13; 
 283 32; 284 13; 285 25; 286 20; 287 9; 
 292 10; 298 36; 299 764; 300 200; 301 106; 
 302 23; 305 19; 306 9; 313 21; 314 51; 
 315 378; 316 100; 317 53; 318 15; 319 13; 
 328 19; 329 8; 331 44; 332 19; 333 12; 
 341 35; 342 13; 343 12; 357 285; 358 83; 
 359 40; 360 9; 369 11; 370 17; 371 14; 
 373 22; 374 14; 376 8; 386 127; 387 1000; 
 388 346; 389 207; 390 55; 391 19; 403 14; 
 407 9; 461 11; 471 88; 472 38; 473 21; 
 474 6; 

Name: M000492_A235003-101-xxx_NA_825396,56_PRED_MDN35_FAME_Nonadecanoic acid (1TMS)
Synon: MST N: Nonadecanoic acid (1TMS)
Synon: RI: 825396,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A235003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A235003-101-xxx_
Synon: MST SEL MASS: 355|370|201|145|117
Synon: METB: M000492_n-_preferred
Synon: METB N: C19:0
Synon: METB N: n-nonadecanoic acid
Synon: METB N: nonadecanoic acid
Synon: METB N: Nonadecanoic acid
Synon: METB N: Nonadecanoic acid, n-
Synon: METB N: nonadecylic acid
Synon: METB CAS: 646-30-0
Synon: METB KEGG: C08366
Synon: METB InChI: InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)
Synon: METB InChIKey: ISYWECDDZWTKFF-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/77525989-5c67-4c71-b747-526be220f953.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H46O2Si
MW: 370,686
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2035
Num Peaks: 88
 70 34; 71 72; 72 41; 76 64; 77 48; 
 78 6; 79 19; 80 4; 81 67; 82 14; 
 83 93; 84 34; 85 39; 86 10; 88 5; 
 89 27; 90 4; 91 10; 93 18; 94 4; 
 95 60; 97 62; 98 45; 99 21; 101 11; 
 102 3; 103 6; 105 20; 107 12; 109 20; 
 110 4; 111 29; 112 14; 113 6; 115 5; 
 116 51; 117 1000; 118 90; 119 37; 120 2; 
 121 11; 123 8; 125 13; 126 4; 127 5; 
 129 433; 130 48; 131 135; 132 417; 133 88; 
 134 18; 135 8; 139 4; 140 3; 143 32; 
 145 279; 146 34; 154 4; 155 3; 157 10; 
 159 28; 167 3; 168 2; 171 18; 172 3; 
 174 6; 185 30; 186 5; 187 20; 188 7; 
 199 7; 201 53; 202 10; 213 6; 215 6; 
 216 2; 237 3; 243 6; 257 10; 271 9; 
 279 2; 297 2; 311 15; 312 5; 325 3; 
 355 233; 356 63; 370 28; 

Name: M000714_A235004-101-xxx_NA_818614,44_PRED_MDN35_FAME_Eicosanoic acid methyl ester (FAME MIX)
Synon: MST N: Eicosanoic acid methyl ester (FAME MIX)
Synon: RI: 818614,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A235004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A235004-101-xxx_
Synon: MST SEL MASS: 326|283|74|87|143
Synon: METB: M000714_n-_preferred
Synon: METB N: Arachidic acid methyl ester
Synon: METB N: Eicosanoic acid methyl ester
Synon: METB N: Eicosanoic acid methyl ester (FAME MIX)
Synon: METB N: Eicosanoic acid methyl ester, n-
Synon: METB InChI: InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3
Synon: METB InChIKey: QGBRLVONZXHAKJ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4b020cf8-8307-42ee-ae7f-95190ab03dfa.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H42O2
MW: 326,558
CAS#: 1120-28-1
Comment: consensus spectrum of 15 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2036
Num Peaks: 81
 70 45; 71 130; 72 9; 76 18; 77 6; 
 79 22; 80 5; 81 47; 82 18; 83 145; 
 84 51; 85 62; 86 5; 87 1000; 88 83; 
 89 6; 91 3; 93 13; 94 4; 95 35; 
 96 15; 97 105; 98 42; 99 14; 100 5; 
 101 94; 102 12; 107 10; 108 1; 109 17; 
 110 6; 111 39; 112 9; 113 8; 115 35; 
 116 15; 121 11; 123 9; 124 3; 125 19; 
 126 2; 127 3; 129 90; 130 22; 131 1; 
 135 9; 137 5; 138 2; 139 9; 141 2; 
 143 222; 144 22; 153 4; 157 29; 158 5; 
 163 4; 167 2; 171 32; 172 5; 185 49; 
 186 8; 199 56; 200 8; 213 16; 214 4; 
 227 48; 228 6; 241 34; 242 6; 255 20; 
 256 4; 269 13; 270 2; 283 75; 284 10; 
 295 14; 296 4; 297 16; 298 2; 326 71; 
 327 16; 

Name: M000000_A235007-101-xxx_NA_815384,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 815384,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A235007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A235007-101-xxx_
Synon: MST SEL MASS: 285|357|117|415|387
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7ae715a4-86a1-4fbe-8296-b6d581cde314.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2037
Num Peaks: 265
 70 51; 71 51; 72 96; 76 88; 77 140; 
 79 176; 81 74; 82 15; 83 15; 84 29; 
 85 37; 87 44; 88 15; 89 140; 90 7; 
 97 15; 98 7; 99 51; 100 44; 101 559; 
 102 37; 103 360; 104 29; 105 15; 111 59; 
 112 7; 113 29; 114 7; 115 59; 116 309; 
 117 515; 118 44; 119 66; 120 7; 121 15; 
 125 7; 127 59; 128 7; 129 500; 130 66; 
 131 132; 132 15; 133 500; 134 66; 135 81; 
 137 15; 140 7; 141 22; 142 103; 143 272; 
 144 29; 145 44; 150 22; 151 51; 153 22; 
 154 7; 155 96; 156 29; 157 66; 158 29; 
 159 22; 160 15; 161 15; 163 15; 165 7; 
 166 7; 167 81; 168 29; 169 44; 170 29; 
 171 51; 172 15; 173 29; 174 22; 175 125; 
 176 7; 177 29; 178 7; 179 15; 180 7; 
 181 44; 182 29; 183 191; 184 132; 185 59; 
 186 7; 187 15; 188 51; 189 257; 190 51; 
 191 125; 192 29; 193 51; 194 15; 195 51; 
 196 15; 197 22; 198 7; 199 7; 202 7; 
 203 29; 204 37; 205 257; 206 44; 207 199; 
 208 37; 209 51; 210 7; 211 360; 212 51; 
 213 44; 216 15; 217 44; 218 7; 219 15; 
 220 7; 221 51; 222 15; 223 7; 225 96; 
 226 29; 227 154; 228 22; 229 22; 230 7; 
 231 29; 232 15; 239 7; 241 15; 242 7; 
 243 110; 244 37; 245 29; 246 7; 249 7; 
 253 7; 254 7; 255 51; 256 22; 257 81; 
 258 22; 259 51; 261 22; 262 7; 263 7; 
 266 7; 269 22; 270 15; 271 29; 272 125; 
 273 132; 274 37; 277 7; 283 29; 284 118; 
 285 581; 286 140; 287 59; 288 7; 297 110; 
 298 390; 299 1000; 300 287; 301 140; 302 37; 
 303 7; 304 7; 313 51; 314 15; 315 581; 
 316 154; 317 103; 318 22; 319 15; 322 15; 
 327 15; 328 51; 329 22; 330 7; 331 7; 
 332 7; 333 15; 337 7; 340 44; 341 213; 
 342 81; 343 132; 344 37; 345 7; 346 22; 
 348 7; 356 7; 357 368; 358 118; 359 125; 
 360 22; 362 7; 363 7; 364 15; 365 37; 
 366 15; 367 7; 368 7; 371 7; 372 44; 
 373 44; 374 15; 375 22; 378 15; 379 7; 
 383 7; 386 15; 387 191; 388 88; 389 51; 
 390 15; 391 15; 394 7; 396 7; 397 7; 
 401 15; 410 7; 412 7; 414 22; 415 103; 
 416 44; 417 22; 425 22; 426 37; 427 7; 
 429 7; 430 37; 431 74; 432 29; 433 15; 
 435 7; 437 7; 443 7; 447 7; 450 7; 
 455 7; 457 7; 459 7; 464 7; 471 7; 
 472 7; 474 7; 498 15; 499 7; 504 7; 
 505 7; 514 7; 515 29; 516 15; 517 7; 
 518 15; 526 15; 527 22; 528 15; 529 7; 
 542 7; 543 7; 544 7; 556 7; 572 7; 

Name: M000000_A235008-101-xxx_NA_826005,19_PRED_MDN35_FAME_D235202
Synon: MST N: D235202
Synon: RI: 826005,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A235008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A235008-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4e69e8e5-1b5e-447d-a5b4-7e33fa234ad1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2038
Num Peaks: 170
 70 23; 71 23; 72 80; 76 49; 77 35; 
 81 55; 82 27; 83 10; 84 43; 85 31; 
 86 6; 87 21; 88 18; 89 289; 90 21; 
 91 8; 97 37; 98 16; 99 29; 100 31; 
 101 169; 102 31; 103 1000; 104 85; 105 52; 
 109 23; 111 17; 112 9; 113 76; 114 27; 
 115 72; 116 52; 117 437; 118 43; 119 43; 
 126 19; 127 19; 128 39; 129 402; 130 60; 
 131 117; 132 10; 133 513; 134 58; 135 35; 
 139 6; 141 14; 142 122; 143 80; 144 14; 
 145 64; 146 8; 150 16; 151 10; 153 10; 
 154 43; 155 27; 156 16; 157 91; 158 33; 
 159 60; 160 8; 161 6; 163 85; 164 6; 
 169 54; 170 17; 171 23; 172 124; 173 204; 
 174 56; 175 29; 176 6; 177 33; 178 6; 
 181 12; 183 18; 184 9; 186 14; 188 6; 
 189 47; 190 10; 191 262; 192 43; 193 29; 
 200 6; 201 14; 202 6; 203 95; 204 49; 
 205 268; 206 52; 207 35; 208 6; 211 92; 
 212 12; 213 6; 214 12; 215 12; 216 6; 
 217 466; 218 602; 219 148; 220 49; 221 10; 
 225 12; 227 21; 229 6; 230 17; 231 16; 
 232 8; 233 6; 242 6; 243 95; 244 31; 
 245 21; 246 21; 247 14; 255 21; 257 6; 
 258 6; 259 359; 260 89; 261 47; 262 8; 
 270 27; 271 31; 272 6; 273 8; 274 6; 
 285 17; 288 41; 289 6; 290 6; 291 8; 
 293 21; 294 6; 299 208; 300 58; 301 31; 
 302 6; 305 6; 307 6; 313 6; 314 6; 
 315 224; 316 58; 317 49; 318 43; 319 14; 
 320 6; 331 10; 333 6; 335 85; 336 23; 
 337 10; 345 6; 349 58; 350 12; 351 6; 
 357 9; 373 8; 378 27; 379 6; 387 14; 
 388 6; 389 35; 390 6; 422 6; 452 8; 

Name: M000000_A235009-101-xxx_NA_826021,69_PRED_MDN35_FAME_Unknown#sst-cgl-A08
Synon: MST N: Unknown#sst-cgl-A08
Synon: RI: 826021,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A235009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A235009-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e77adac1-6bb5-42af-b712-e10b30ae8de0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2039
Num Peaks: 65
 81 47; 101 43; 102 12; 103 120; 111 14; 
 113 47; 116 35; 117 47; 129 664; 130 68; 
 131 78; 133 130; 134 19; 142 33; 143 41; 
 155 37; 157 25; 161 27; 169 33; 171 21; 
 189 82; 191 237; 192 41; 193 41; 204 1000; 
 205 214; 206 89; 207 49; 208 12; 211 85; 
 212 12; 215 12; 217 371; 218 68; 225 29; 
 227 25; 242 23; 243 68; 245 21; 271 52; 
 283 21; 285 21; 298 10; 299 602; 300 146; 
 301 76; 305 29; 313 10; 314 31; 315 155; 
 316 45; 317 43; 319 8; 331 8; 333 10; 
 345 37; 357 142; 358 43; 359 25; 370 74; 
 371 27; 387 505; 388 175; 389 109; 390 25; 

Name: M000000_A236001-101-xxx_NA_825890_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 825890
Synon: RI MDN35 FAME: PRED
Synon: MST: A236001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A236001-101-xxx_
Synon: MST SEL MASS: 351|361|204|117|233
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4fa3f0c1-6845-4863-a264-389a810a9ce2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2044
Num Peaks: 102
 71 2; 72 22; 76 3; 81 12; 87 8; 
 89 7; 101 148; 102 15; 103 156; 104 15; 
 105 3; 111 2; 113 5; 115 20; 116 82; 
 117 582; 118 57; 119 25; 127 2; 129 111; 
 130 13; 131 47; 132 3; 133 86; 134 8; 
 135 3; 141 2; 142 2; 143 77; 144 10; 
 145 20; 146 3; 150 3; 151 2; 153 2; 
 155 10; 157 3; 158 2; 161 3; 163 5; 
 169 32; 170 3; 171 2; 177 5; 183 2; 
 189 45; 190 10; 191 89; 192 13; 193 7; 
 203 17; 204 1000; 205 188; 206 81; 207 7; 
 217 176; 218 52; 219 40; 220 5; 221 7; 
 227 2; 229 3; 230 5; 231 20; 232 5; 
 233 49; 234 10; 235 3; 241 2; 242 2; 
 243 15; 244 5; 245 3; 247 2; 255 2; 
 257 3; 271 10; 272 2; 291 5; 305 13; 
 307 3; 309 2; 317 3; 318 2; 319 3; 
 320 2; 322 2; 332 2; 337 5; 338 2; 
 345 2; 350 2; 351 55; 352 18; 353 7; 
 360 2; 361 37; 362 13; 363 7; 364 2; 
 537 3; 538 2; 

Name: M000000_A236003-101-xxx_NA_823895_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 823895
Synon: RI MDN35 FAME: PRED
Synon: MST: A236003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A236003-101-xxx_
Synon: MST SEL MASS: 369|315|255|299|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1fa7e9b8-f794-4135-b4ca-c7b9b373607d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2045
Num Peaks: 47
 81 478; 111 100; 113 160; 119 50; 129 952; 
 133 929; 134 122; 135 161; 137 113; 142 105; 
 143 191; 151 69; 153 111; 155 199; 156 70; 
 181 201; 183 146; 189 122; 190 136; 191 352; 
 197 56; 207 221; 211 1000; 212 165; 218 131; 
 225 199; 227 427; 228 108; 230 112; 243 309; 
 244 82; 255 383; 257 156; 271 158; 280 88; 
 285 109; 299 561; 305 348; 306 170; 307 75; 
 316 203; 317 153; 345 75; 368 83; 369 285; 
 370 229; 409 80; 

Name: M000000_A236005-101-xxx_NA_828347,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 828347,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A236005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A236005-101-xxx_
Synon: MST SEL MASS: 331|421|259|262|191
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bed9e311-0402-4969-998a-dc286eadf96f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2046
Num Peaks: 30
 89 125; 103 1000; 117 262; 129 156; 131 93; 
 133 335; 157 80; 169 76; 172 151; 189 120; 
 191 738; 192 107; 204 445; 205 454; 206 89; 
 207 98; 217 706; 218 151; 219 76; 259 200; 
 262 62; 305 164; 307 250; 319 250; 320 76; 
 331 401; 332 151; 333 76; 421 164; 422 58; 

Name: M000203_A236007-101-xxx_NA_827368_PRED_MDN35_FAME_Decylplastodihydroquinone (2TMS)
Synon: MST N: Decylplastodihydroquinone (2TMS)
Synon: RI: 827368
Synon: RI MDN35 FAME: PRED
Synon: MST: A236007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A236007-101-xxx_
Synon: MST SEL MASS: 422|295|281|266|251
Synon: METB: M000203_NA_preferred
Synon: METB N: Decyl-plastochinone
Synon: METB N: Decylplastodihydroquinone
Synon: METB N: Decylplastoquinone
Synon: METB CAS: 112055-76-2
Synon: METB KEGG: C02061
Synon: METB MAPMAN: Decyl-plastochinone
Synon: METB InChI: InChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-12-16-13-17(19)14(2)15(3)18(16)20/h13H,4-12H2,1-3H3
Synon: METB InChIKey: APNQQQRDLMWNLM-UHFFFAOYSA-N
Synon: METB CLASS: Terpenoid (Quinone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ab16de71-7f5c-4d8a-b447-fef23cffeacf.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H46O2Si2
MW: 422,793
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2047
Num Peaks: 212
 70 17; 71 57; 72 51; 76 40; 77 69; 
 79 23; 81 11; 82 6; 83 63; 84 11; 
 85 29; 89 11; 90 11; 91 86; 92 11; 
 95 6; 97 23; 98 11; 99 17; 103 34; 
 104 11; 105 91; 106 11; 107 11; 109 11; 
 110 6; 113 11; 115 57; 116 23; 117 40; 
 118 23; 119 63; 120 6; 121 17; 123 6; 
 124 11; 125 17; 126 11; 128 17; 129 34; 
 131 40; 132 17; 133 97; 134 23; 135 29; 
 137 11; 141 11; 143 17; 144 6; 145 23; 
 150 11; 151 17; 152 6; 157 11; 159 11; 
 160 6; 161 40; 162 17; 163 51; 164 11; 
 165 17; 170 6; 171 6; 173 17; 175 46; 
 176 6; 177 114; 178 23; 179 51; 180 11; 
 181 6; 188 11; 189 29; 190 6; 191 137; 
 192 23; 193 80; 194 23; 195 34; 196 6; 
 197 6; 199 6; 201 6; 203 17; 204 6; 
 205 63; 206 23; 207 109; 208 40; 209 17; 
 210 6; 213 6; 215 6; 217 11; 218 6; 
 219 23; 220 11; 221 120; 222 29; 223 131; 
 224 23; 225 6; 232 6; 233 17; 234 11; 
 235 29; 236 17; 237 23; 238 11; 242 6; 
 243 6; 245 6; 247 23; 248 6; 249 40; 
 250 63; 251 114; 252 51; 253 23; 254 6; 
 257 6; 259 6; 260 6; 261 11; 263 51; 
 264 46; 265 103; 266 200; 267 114; 268 40; 
 269 11; 270 11; 271 6; 272 6; 277 29; 
 278 29; 279 206; 280 269; 281 274; 282 137; 
 283 57; 284 17; 285 6; 286 6; 291 6; 
 292 6; 293 63; 294 40; 295 777; 296 309; 
 297 103; 298 23; 299 6; 306 6; 307 11; 
 308 34; 309 11; 310 11; 311 11; 312 6; 
 313 6; 314 6; 315 6; 321 11; 322 6; 
 323 6; 325 6; 327 6; 332 6; 336 6; 
 342 11; 344 6; 349 6; 350 17; 353 6; 
 356 6; 357 11; 358 11; 359 11; 365 6; 
 366 6; 367 11; 368 6; 371 6; 372 6; 
 373 6; 374 6; 375 6; 376 6; 378 6; 
 379 6; 380 6; 383 6; 386 11; 389 6; 
 390 6; 395 6; 397 6; 403 6; 407 29; 
 408 11; 409 6; 420 23; 421 91; 422 1000; 
 423 629; 424 217; 425 69; 426 23; 427 6; 
 428 6; 429 6; 

Name: M000203_A236008-101-xxx_NA_829355,75_PRED_MDN35_FAME_Decylplastoquinone (2TMS)
Synon: MST N: Decylplastoquinone (2TMS)
Synon: RI: 829355,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A236008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A236008-101-xxx_
Synon: MST SEL MASS: 420|295|282|266|321
Synon: METB: M000203_NA_preferred
Synon: METB N: Decyl-plastochinone
Synon: METB N: Decylplastodihydroquinone
Synon: METB N: Decylplastoquinone
Synon: METB CAS: 112055-76-2
Synon: METB KEGG: C02061
Synon: METB MAPMAN: Decyl-plastochinone
Synon: METB InChI: InChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-12-16-13-17(19)14(2)15(3)18(16)20/h13H,4-12H2,1-3H3
Synon: METB InChIKey: APNQQQRDLMWNLM-UHFFFAOYSA-N
Synon: METB CLASS: Terpenoid (Quinone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/959ed72d-8ab8-41ad-8dd4-70e52aac8eab.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H44O2Si2
MW: 420,777
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2048
Num Peaks: 63
 84 9; 105 47; 115 66; 119 19; 129 9; 
 131 9; 133 47; 137 9; 156 9; 161 9; 
 163 19; 175 9; 177 66; 179 19; 189 9; 
 191 38; 193 38; 205 9; 206 9; 207 38; 
 208 9; 219 9; 221 38; 222 9; 223 47; 
 235 9; 237 9; 247 9; 249 9; 250 19; 
 251 66; 252 19; 263 9; 264 9; 265 38; 
 266 113; 267 38; 268 9; 277 9; 279 123; 
 280 142; 281 179; 282 245; 283 19; 291 9; 
 293 19; 295 340; 296 123; 297 38; 298 9; 
 306 85; 307 38; 308 9; 321 274; 322 9; 
 407 9; 419 9; 420 1000; 421 670; 422 528; 
 423 217; 424 75; 425 19; 

Name: M000771_A236009-101-xxx_NA_785377,12_TRUE_MDN35_FAME_Glucose-6-phosphate, 2-amino-2-deoxy- (1MEOX) (6TMS) MP
Synon: MST N: Glucose-6-phosphate, 2-amino-2-deoxy- (1MEOX) (6TMS) MP
Synon: RI: 785377,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A236009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A236009-101-xxx_
Synon: MST SEL MASS: 159|387|299|357|471
Synon: METB: M000771_L-_rare
Synon: METB N: (2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl dihydrogen phosphate
Synon: METB N: 2-amino-2-deoxy-aldehydo-D-glucose 6-(dihydrogen phosphate)
Synon: METB N: 2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)
Synon: METB N: aldehydo-D-glucosamine 6-phosphate
Synon: METB N: D-glucosamine-6-phosphate
Synon: METB N: Glucose-6-phosphate, 2-amino-2-deoxy-
Synon: METB InChI: InChI=1S/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/t3-,4?,5+,6+/m0/s1
Synon: METB InChIKey: AEJSSXDYDSUOOZ-UQIFEBIISA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine, phopshate)
Synon: METB: M000771_D-_preferred
Synon: METB N: (2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl dihydrogen phosphate
Synon: METB N: 2-amino-2-deoxy-aldehydo-D-glucose 6-(dihydrogen phosphate)
Synon: METB N: 2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)
Synon: METB N: aldehydo-D-glucosamine 6-phosphate
Synon: METB N: D-glucosamine-6-phosphate
Synon: METB N: Glucose-6-phosphate, 2-amino-2-deoxy-
Synon: METB InChI: InChI=1S/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
Synon: METB InChIKey: AEJSSXDYDSUOOZ-SLPGGIOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine, phopshate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3f5f3b4f-a38e-428f-b4f7-d54279828cd8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H65N2O8PSi6
MW: 721,280
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2049
Num Peaks: 263
 70 36; 71 33; 76 33; 77 53; 79 22; 
 80 18; 81 61; 82 25; 83 15; 84 39; 
 85 40; 86 42; 87 31; 88 8; 89 133; 
 90 12; 91 12; 93 10; 95 11; 96 21; 
 97 19; 98 17; 99 44; 100 99; 101 204; 
 102 60; 103 104; 104 14; 105 34; 106 8; 
 107 10; 110 26; 111 21; 112 23; 113 83; 
 114 21; 115 53; 116 104; 117 53; 118 15; 
 119 28; 120 5; 121 13; 123 9; 124 4; 
 125 10; 126 16; 127 39; 128 80; 129 243; 
 130 53; 131 107; 132 27; 133 227; 134 33; 
 135 53; 136 4; 137 29; 138 5; 139 5; 
 140 11; 141 50; 142 46; 143 62; 144 91; 
 145 20; 150 8; 151 26; 152 35; 153 21; 
 154 13; 155 12; 156 14; 157 136; 158 32; 
 159 987; 160 126; 161 46; 162 6; 163 13; 
 164 3; 165 8; 166 5; 167 14; 168 51; 
 169 31; 170 18; 171 118; 172 28; 173 20; 
 174 6; 175 5; 177 8; 179 12; 180 17; 
 181 27; 182 8; 183 11; 184 4; 185 8; 
 186 10; 187 9; 188 10; 189 54; 190 20; 
 191 76; 192 13; 193 47; 194 9; 195 162; 
 196 39; 197 21; 198 11; 199 8; 200 11; 
 201 21; 202 9; 203 32; 204 330; 205 79; 
 206 30; 207 70; 208 14; 209 17; 210 8; 
 211 144; 212 24; 213 19; 214 21; 215 54; 
 216 121; 217 492; 218 109; 219 44; 220 7; 
 221 17; 222 4; 223 3; 225 57; 226 12; 
 227 47; 228 21; 229 35; 230 28; 231 38; 
 232 17; 233 7; 234 3; 239 3; 240 89; 
 241 50; 242 31; 243 40; 244 16; 245 10; 
 246 3; 247 2; 248 2; 251 2; 253 11; 
 254 4; 255 8; 256 9; 257 6; 258 45; 
 259 14; 260 9; 261 6; 262 2; 265 2; 
 266 4; 267 13; 268 9; 269 21; 270 15; 
 271 6; 272 5; 273 24; 274 7; 275 3; 
 283 33; 284 12; 285 106; 286 27; 287 12; 
 288 4; 289 3; 290 7; 291 14; 292 4; 
 293 2; 297 2; 298 10; 299 649; 300 168; 
 301 116; 302 23; 303 10; 304 14; 305 20; 
 306 7; 307 4; 313 10; 314 57; 315 296; 
 316 85; 317 47; 318 11; 319 15; 320 5; 
 321 2; 327 3; 328 22; 329 9; 330 16; 
 331 21; 332 10; 333 4; 341 24; 342 8; 
 343 5; 344 4; 346 2; 348 8; 349 3; 
 350 2; 357 183; 358 53; 359 34; 360 9; 
 361 3; 369 5; 371 3; 373 17; 374 6; 
 375 39; 376 12; 377 7; 387 1000; 388 358; 
 389 211; 390 53; 391 27; 392 8; 393 2; 
 403 23; 404 9; 405 5; 406 1; 407 3; 
 415 3; 429 2; 447 6; 459 2; 461 2; 
 462 2; 463 2; 471 39; 472 14; 473 8; 
 474 2; 479 2; 545 1; 

Name: M000771_A236010-101-xxx_NA_827730,44_PRED_MDN35_FAME_Glucose-6-phosphate, 2-amino-2-deoxy- (1MEOX) (6TMS) BP
Synon: MST N: Glucose-6-phosphate, 2-amino-2-deoxy- (1MEOX) (6TMS) BP
Synon: RI: 827730,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A236010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A236010-101-xxx_
Synon: MST SEL MASS: 159|387|299|357|471
Synon: METB: M000771_L-_rare
Synon: METB N: (2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl dihydrogen phosphate
Synon: METB N: 2-amino-2-deoxy-aldehydo-D-glucose 6-(dihydrogen phosphate)
Synon: METB N: 2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)
Synon: METB N: aldehydo-D-glucosamine 6-phosphate
Synon: METB N: D-glucosamine-6-phosphate
Synon: METB N: Glucose-6-phosphate, 2-amino-2-deoxy-
Synon: METB InChI: InChI=1S/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/t3-,4?,5+,6+/m0/s1
Synon: METB InChIKey: AEJSSXDYDSUOOZ-UQIFEBIISA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine, phopshate)
Synon: METB: M000771_D-_preferred
Synon: METB N: (2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl dihydrogen phosphate
Synon: METB N: 2-amino-2-deoxy-aldehydo-D-glucose 6-(dihydrogen phosphate)
Synon: METB N: 2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)
Synon: METB N: aldehydo-D-glucosamine 6-phosphate
Synon: METB N: D-glucosamine-6-phosphate
Synon: METB N: Glucose-6-phosphate, 2-amino-2-deoxy-
Synon: METB InChI: InChI=1S/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
Synon: METB InChIKey: AEJSSXDYDSUOOZ-SLPGGIOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine, phopshate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/52672f23-2311-4e87-bd8d-81b9b8aa6740.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H65N2O8PSi6
MW: 721,280
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2050
Num Peaks: 240
 70 21; 71 7; 76 23; 77 29; 81 35; 
 83 9; 84 18; 85 12; 86 40; 87 16; 
 88 7; 89 119; 90 11; 91 11; 93 8; 
 95 1; 96 17; 97 4; 98 9; 99 17; 
 100 107; 101 187; 102 85; 103 81; 104 9; 
 105 81; 106 8; 107 9; 110 7; 111 5; 
 112 12; 113 34; 114 9; 115 38; 116 78; 
 117 38; 118 19; 119 21; 121 6; 123 4; 
 125 4; 126 9; 127 34; 128 51; 129 263; 
 130 64; 131 149; 132 26; 133 168; 134 27; 
 135 35; 136 3; 137 16; 139 3; 140 6; 
 141 29; 142 26; 143 31; 144 70; 145 18; 
 150 4; 151 15; 152 12; 153 6; 155 4; 
 156 8; 157 135; 158 25; 159 819; 160 108; 
 161 35; 163 8; 165 4; 167 3; 168 42; 
 169 18; 170 8; 171 74; 172 25; 173 14; 
 174 5; 175 3; 177 4; 179 4; 180 1; 
 181 16; 182 13; 183 8; 185 7; 186 6; 
 187 4; 188 11; 189 41; 190 16; 191 48; 
 192 8; 193 23; 194 4; 195 91; 196 17; 
 197 18; 199 4; 200 13; 201 25; 202 11; 
 203 51; 204 230; 205 63; 206 21; 207 45; 
 208 7; 209 9; 210 3; 211 103; 212 15; 
 213 12; 214 11; 215 36; 216 82; 217 307; 
 218 63; 219 28; 220 3; 221 10; 222 2; 
 223 1; 225 42; 226 9; 227 39; 228 12; 
 229 24; 230 17; 231 17; 232 17; 233 8; 
 234 7; 235 1; 239 1; 240 60; 241 21; 
 242 17; 243 31; 244 9; 245 5; 247 2; 
 253 6; 255 4; 256 7; 257 3; 258 45; 
 259 11; 260 6; 261 5; 262 1; 266 2; 
 267 9; 268 4; 269 10; 270 8; 273 12; 
 274 7; 275 3; 277 2; 283 17; 284 4; 
 285 84; 286 22; 287 25; 288 9; 289 6; 
 290 8; 291 10; 292 2; 298 6; 299 380; 
 300 103; 301 69; 302 13; 303 6; 304 13; 
 305 15; 306 4; 307 3; 309 2; 313 8; 
 314 21; 315 305; 316 84; 317 49; 318 11; 
 319 12; 320 4; 321 2; 328 19; 329 7; 
 330 11; 331 20; 332 7; 333 3; 341 21; 
 342 6; 343 4; 348 10; 349 4; 350 2; 
 357 196; 358 53; 359 27; 370 5; 373 12; 
 374 4; 375 58; 376 18; 377 10; 386 21; 
 387 1000; 388 341; 389 205; 390 52; 391 21; 
 392 7; 393 2; 403 23; 404 10; 405 4; 
 407 3; 415 2; 424 2; 429 3; 431 1; 
 459 2; 461 4; 462 1; 463 1; 471 44; 
 472 15; 473 8; 474 3; 479 1; 561 1; 

Name: M001062_A236011-101-xxx_NA_845475,19_TRUE_MDN35_FAME_Glycyl-phenylalanine (3TMS)
Synon: MST N: Glycyl-phenylalanine (3TMS)
Synon: RI: 845475,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A236011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A236011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001062_L-_correct
Synon: METB N: (glycyldehydrophenylalanine)2-(2-Amino-acetylamino)-3-phenyl-propionic acid
Synon: METB N: (S)-2-(2-Amino-acetylamino)-3-phenyl-propionic acid
Synon: METB N: 2-(2-Amino-acetylamino)-3-phenyl-propionic acid
Synon: METB N: Glycyl-L-phenylalanine
Synon: METB N: Glycyl-phenylalanine
Synon: METB N: Gly-Phe
Synon: METB CAS: 3321-03-7
Synon: METB InChI: InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1
Synon: METB InChIKey: JBCLFWXMTIKCCB-VIFPVBQESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/17c4be55-6580-4638-a48d-134249ecd331.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H38N2O3Si3
MW: 438,784
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2051
Num Peaks: 259
 70 11; 71 7; 72 27; 76 15; 77 32; 
 78 13; 79 6; 80 0; 81 1; 82 1; 
 83 4; 84 10; 85 11; 86 324; 87 35; 
 88 17; 89 10; 90 5; 91 125; 92 19; 
 93 3; 94 0; 95 1; 96 0; 97 1; 
 98 3; 99 6; 100 160; 101 25; 102 60; 
 103 43; 104 32; 105 13; 106 1; 107 1; 
 108 0; 109 0; 110 0; 111 0; 112 1; 
 113 6; 114 7; 115 13; 116 20; 117 34; 
 118 14; 119 17; 120 4; 121 5; 122 1; 
 123 1; 124 0; 125 0; 126 1; 127 1; 
 128 16; 129 13; 130 69; 131 42; 132 36; 
 133 36; 134 7; 135 6; 136 1; 137 1; 
 138 0; 139 1; 140 1; 141 3; 142 4; 
 143 4; 144 15; 145 9; 146 21; 150 2; 
 151 1; 152 0; 153 1; 154 0; 155 0; 
 156 1; 157 2; 158 16; 159 11; 160 19; 
 161 8; 162 5; 163 2; 164 0; 165 0; 
 168 0; 169 1; 170 1; 171 1; 172 26; 
 173 8; 174 1000; 175 193; 176 163; 177 26; 
 178 9; 179 2; 180 0; 181 0; 182 0; 
 183 0; 184 0; 185 1; 186 1; 187 14; 
 188 8; 189 3; 190 4; 191 2; 192 6; 
 193 2; 194 0; 198 0; 199 1; 200 1; 
 201 6; 202 8; 203 4; 204 3; 205 9; 
 206 8; 207 3; 208 1; 209 0; 213 3; 
 214 1; 215 4; 216 3; 217 2; 218 2; 
 219 1; 220 2; 221 1; 222 1; 223 0; 
 227 0; 228 0; 229 2; 230 1; 231 5; 
 232 2; 233 1; 234 1; 235 0; 236 0; 
 237 0; 241 1; 242 1; 243 2; 244 1; 
 245 0; 246 0; 247 0; 248 1; 249 0; 
 250 2; 251 1; 252 0; 253 0; 255 0; 
 256 0; 257 1; 258 1; 259 4; 260 1; 
 261 0; 262 0; 263 0; 264 1; 265 0; 
 266 1; 267 1; 268 0; 269 0; 271 0; 
 273 0; 274 0; 275 0; 276 0; 277 0; 
 278 0; 279 0; 280 0; 283 0; 287 0; 
 288 0; 289 2; 290 1; 291 0; 292 0; 
 293 0; 294 0; 295 0; 296 0; 298 0; 
 299 0; 301 0; 302 0; 303 0; 304 3; 
 305 11; 306 4; 307 2; 308 1; 309 0; 
 310 0; 315 0; 316 0; 317 3; 318 1; 
 319 1; 320 0; 321 1; 322 1; 323 0; 
 324 0; 326 0; 327 0; 328 0; 331 0; 
 332 2; 333 6; 334 2; 335 2; 336 1; 
 337 0; 338 0; 339 0; 340 0; 341 0; 
 347 0; 348 0; 349 0; 350 1; 351 0; 
 352 0; 360 0; 377 0; 395 0; 396 0; 
 405 0; 406 0; 407 0; 408 0; 421 0; 
 422 4; 423 56; 424 25; 425 11; 426 3; 
 427 1; 428 0; 438 0; 439 0; 

Name: M001068_A236012-101-xxx_NA_845030,31_TRUE_MDN35_FAME_Stilbene, 3,5-dihydroxy-,  trans- (2TMS)
Synon: MST N: Stilbene, 3,5-dihydroxy-,  trans- (2TMS)
Synon: RI: 845030,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A236012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A236012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001068_NA_correct
Synon: METB N: (E)-3,5-stilbenediol
Synon: METB N: (E)-5-(2-phenylethenyl)-1,3-benzenediol
Synon: METB N: 5-[(1E)-2-phenylethenyl]benzene-1,3-diol
Synon: METB N: 5-[(E)-2-phenylvinyl]benzene-1,3-diol
Synon: METB N: pinosylvine
Synon: METB N: Stilbene, 3,5-dihydroxy-,  trans-
Synon: METB N: trans-3,5-dihydroxystilbene
Synon: METB N: trans-pinosylvin
Synon: METB KEGG: C01745
Synon: METB InChI: InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+
Synon: METB InChIKey: YCVPRTHEGLPYPB-VOTSOKGWSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/75267efb-7127-4e13-8ac6-1dff869e6738.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H28O2Si2
MW: 356,607
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2052
Num Peaks: 303
 70 15; 71 26; 72 27; 76 70; 77 107; 
 78 27; 79 18; 80 2; 81 16; 82 10; 
 83 50; 84 9; 85 36; 86 12; 87 28; 
 88 16; 89 50; 90 8; 91 137; 92 13; 
 93 18; 94 6; 95 20; 96 12; 97 21; 
 98 11; 99 62; 100 9; 101 21; 102 36; 
 103 97; 104 23; 105 59; 106 8; 107 14; 
 108 4; 109 21; 110 13; 111 25; 112 10; 
 113 17; 114 11; 115 130; 116 21; 117 66; 
 118 22; 119 60; 120 12; 121 20; 122 13; 
 123 11; 124 19; 125 15; 126 27; 127 37; 
 128 44; 129 83; 130 11; 131 104; 132 18; 
 133 302; 134 45; 135 58; 136 10; 137 11; 
 138 6; 139 49; 140 16; 141 35; 142 21; 
 143 25; 144 4; 145 28; 146 14; 150 24; 
 151 40; 152 59; 153 28; 154 52; 155 51; 
 156 9; 157 13; 158 3; 159 45; 160 8; 
 161 14; 162 9; 163 112; 164 66; 165 358; 
 166 79; 167 33; 168 8; 169 17; 170 4; 
 171 20; 172 4; 173 8; 174 5; 175 12; 
 176 53; 177 40; 178 115; 179 64; 180 15; 
 181 26; 182 8; 183 17; 184 4; 185 9; 
 186 2; 187 6; 188 4; 189 49; 190 32; 
 191 92; 192 37; 193 54; 194 25; 195 63; 
 196 13; 197 13; 198 4; 199 3; 200 1; 
 201 3; 202 6; 203 10; 204 6; 205 25; 
 206 8; 207 24; 208 10; 209 23; 210 7; 
 211 11; 212 3; 213 3; 214 1; 215 5; 
 216 2; 217 9; 218 5; 219 25; 220 12; 
 221 32; 222 11; 223 48; 224 13; 225 15; 
 226 4; 227 4; 228 1; 229 5; 230 2; 
 231 4; 232 3; 233 23; 234 10; 235 57; 
 236 21; 237 35; 238 11; 239 56; 240 18; 
 241 9; 242 2; 243 6; 244 2; 245 3; 
 246 2; 247 13; 248 5; 249 64; 250 22; 
 251 171; 252 48; 253 58; 254 15; 255 8; 
 256 2; 257 3; 258 1; 259 1; 260 1; 
 261 4; 262 2; 263 37; 264 12; 265 47; 
 266 54; 267 97; 268 31; 269 13; 270 3; 
 271 2; 272 1; 273 2; 274 1; 275 1; 
 277 3; 278 1; 279 8; 280 4; 281 13; 
 282 19; 283 31; 284 9; 285 3; 286 1; 
 287 1; 288 1; 289 1; 290 1; 291 3; 
 292 2; 293 5; 294 2; 295 5; 296 2; 
 297 4; 298 2; 299 3; 300 2; 301 2; 
 302 1; 303 1; 304 1; 305 2; 306 2; 
 307 11; 308 5; 309 8; 310 6; 311 6; 
 312 3; 313 4; 314 2; 315 2; 316 2; 
 317 1; 318 1; 319 1; 320 1; 321 2; 
 322 2; 323 17; 324 12; 325 35; 326 20; 
 327 8; 328 3; 329 2; 330 1; 331 2; 
 332 2; 333 2; 334 2; 335 2; 336 1; 
 337 2; 338 2; 339 23; 340 23; 341 354; 
 342 128; 343 46; 344 10; 345 3; 346 2; 
 347 2; 348 2; 349 2; 350 2; 351 2; 
 352 2; 353 5; 354 19; 355 352; 356 1000; 
 357 341; 358 122; 359 26; 360 6; 361 1; 
 362 1; 363 1; 364 1; 365 1; 375 0; 
 377 0; 378 0; 379 1; 380 1; 381 0; 
 395 0; 397 0; 398 0; 414 0; 431 0; 
 450 0; 561 0; 582 0; 

Name: M001069_A236013-101-xxx_NA_854877,81_TRUE_MDN35_FAME_Pyridoxal-5-monophosphate (1MEOX) (3TMS) MP
Synon: MST N: Pyridoxal-5-monophosphate (1MEOX) (3TMS) MP
Synon: RI: 854877,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A236013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A236013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001069_NA_correct
Synon: METB N: (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Synon: METB N: 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinecarboxaldehyde
Synon: METB N: 3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate
Synon: METB N: codecarboxylase
Synon: METB N: Phosphoric acid mono-(4-formyl-5-hydroxy-6-methyl-pyridin-3-ylmethyl) ester
Synon: METB N: pyridoxal  5-monophosphoric acid ester
Synon: METB N: pyridoxal 5'-(dihydrogen phosphate)
Synon: METB N: pyridoxal 5'-phosphate
Synon: METB N: Pyridoxal 5-phosphate
Synon: METB N: Pyridoxal phosphate
Synon: METB N: Pyridoxal-5-monophosphate
Synon: METB N: PYRIDOXAL-5'-PHOSPHATE
Synon: METB KEGG: C00018
Synon: METB InChI: InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
Synon: METB InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/82355383-a8f3-48d0-aabd-61c4c40dd5a9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H37N2O6PSi3
MW: 492,727
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2053
Num Peaks: 333
 70 38; 71 27; 72 78; 76 72; 77 178; 
 78 105; 79 155; 80 28; 81 16; 82 9; 
 83 39; 84 75; 85 21; 86 13; 87 9; 
 88 13; 89 193; 90 34; 91 81; 92 88; 
 93 54; 94 29; 95 28; 96 14; 97 18; 
 98 14; 99 13; 100 15; 101 11; 102 30; 
 103 62; 104 57; 105 63; 106 68; 107 44; 
 108 28; 109 57; 110 18; 111 9; 112 4; 
 113 3; 114 4; 115 71; 116 21; 117 38; 
 118 73; 119 238; 120 125; 121 51; 122 27; 
 123 31; 124 15; 125 8; 126 5; 127 4; 
 128 4; 129 11; 130 27; 131 171; 132 38; 
 133 403; 134 76; 135 130; 136 57; 137 73; 
 138 12; 139 11; 140 3; 141 3; 142 4; 
 143 10; 144 11; 145 143; 146 56; 150 62; 
 151 42; 152 13; 153 12; 154 3; 155 21; 
 156 6; 157 5; 158 5; 159 7; 160 14; 
 161 17; 162 46; 163 28; 164 37; 165 24; 
 166 13; 167 18; 168 5; 169 4; 170 6; 
 171 5; 172 4; 173 9; 174 12; 175 26; 
 176 42; 177 57; 178 191; 179 90; 180 20; 
 181 95; 182 16; 183 36; 184 10; 185 6; 
 186 6; 187 23; 188 15; 189 80; 190 35; 
 191 186; 192 88; 193 52; 194 18; 195 43; 
 196 11; 197 20; 198 5; 199 3; 200 3; 
 201 8; 202 11; 203 77; 204 94; 205 329; 
 206 73; 207 35; 208 13; 209 8; 210 9; 
 211 546; 212 100; 213 53; 214 8; 215 4; 
 216 5; 217 48; 218 36; 219 1000; 220 351; 
 221 143; 222 29; 223 10; 224 4; 225 87; 
 226 17; 227 69; 228 14; 229 9; 230 4; 
 231 7; 232 4; 233 10; 234 9; 235 72; 
 236 23; 237 28; 238 9; 239 5; 240 5; 
 241 5; 242 6; 243 514; 244 87; 245 46; 
 246 6; 247 4; 248 3; 249 10; 250 162; 
 251 673; 252 131; 253 39; 254 7; 255 4; 
 256 2; 259 3; 260 3; 262 3; 263 4; 
 264 3; 265 4; 266 3; 267 2; 268 3; 
 269 3; 270 5; 271 2; 272 2; 274 2; 
 275 4; 276 4; 277 8; 278 3; 279 4; 
 280 3; 281 4; 282 2; 283 8; 284 4; 
 285 6; 286 2; 287 2; 289 4; 290 7; 
 291 13; 292 6; 293 17; 294 6; 295 2; 
 296 3; 297 1; 298 6; 299 151; 300 41; 
 301 23; 302 6; 303 4; 304 4; 307 3; 
 308 8; 309 7; 310 3; 311 3; 313 4; 
 314 7; 315 145; 316 36; 317 21; 318 5; 
 319 4; 321 4; 322 3; 325 2; 332 2; 
 334 2; 335 4; 336 3; 337 3; 338 2; 
 340 3; 341 3; 343 3; 345 3; 346 3; 
 352 2; 354 3; 355 3; 356 1; 357 6; 
 358 5; 359 3; 365 2; 367 4; 368 4; 
 369 3; 370 5; 371 1; 372 3; 373 5; 
 374 3; 375 4; 377 1; 383 3; 386 4; 
 387 2; 388 4; 389 24; 390 6; 391 4; 
 392 2; 394 4; 399 3; 401 2; 403 2; 
 404 3; 405 3; 411 2; 417 4; 418 3; 
 419 3; 420 7; 421 3; 428 4; 429 24; 
 430 11; 431 6; 432 4; 437 3; 438 3; 
 439 3; 443 2; 444 3; 445 28; 446 13; 
 447 7; 448 3; 449 3; 454 3; 458 0; 
 459 5; 460 36; 461 185; 462 73; 463 33; 
 464 10; 465 3; 467 4; 476 4; 477 21; 
 478 10; 479 6; 480 2; 484 2; 487 3; 
 493 3; 506 2; 508 3; 511 2; 527 2; 
 528 2; 530 3; 536 2; 550 4; 571 2; 
 579 3; 590 3; 594 2; 

Name: M000000_A236015-101-xxx_NA_828416,31_PRED_MDN35_FAME_Unknown#sst-cgl-117
Synon: MST N: Unknown#sst-cgl-117
Synon: RI: 828416,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A236015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A236015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/40306093-85a7-4d48-9ca5-3aa554f77c57.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2054
Num Peaks: 18
 80 38; 129 293; 130 49; 131 1000; 132 109; 
 144 81; 169 68; 197 59; 198 59; 206 31; 
 232 56; 243 50; 272 36; 299 208; 315 189; 
 316 57; 317 34; 387 201; 

Name: M000000_A237001-101-xxx_NA_828876,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 828876,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A237001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A237001-101-xxx_
Synon: MST SEL MASS: 375|292|305|204|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bdba1211-1afe-4cf4-8ed6-509bff3a2b57.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2056
Num Peaks: 57
 72 73; 76 26; 77 26; 87 25; 89 28; 
 101 236; 102 34; 103 911; 104 86; 105 40; 
 115 30; 116 72; 117 147; 119 27; 129 366; 
 130 50; 133 256; 134 40; 143 245; 145 32; 
 157 16; 161 28; 169 139; 171 22; 175 26; 
 177 19; 189 119; 190 25; 191 119; 203 46; 
 204 790; 205 179; 206 70; 217 1000; 218 219; 
 219 257; 220 44; 221 56; 233 102; 234 19; 
 245 32; 257 55; 275 45; 291 27; 292 257; 
 293 77; 294 32; 305 168; 306 49; 333 24; 
 337 25; 363 28; 375 108; 376 40; 377 21; 
 451 35; 452 17; 

Name: M000000_A237002-101-xxx_NA_829134,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 829134,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A237002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A237002-101-xxx_
Synon: MST SEL MASS: 331|421|259|262|191
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6effd7f8-3dde-4431-b2dc-3eb11f44a826.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2057
Num Peaks: 42
 89 256; 97 191; 100 89; 103 965; 104 92; 
 114 132; 117 372; 129 254; 131 99; 133 239; 
 157 88; 169 133; 189 153; 191 1000; 192 176; 
 193 79; 204 331; 205 496; 206 110; 207 70; 
 217 969; 218 186; 219 77; 221 65; 259 276; 
 260 70; 262 297; 263 69; 291 53; 305 164; 
 306 55; 307 283; 308 68; 319 235; 320 68; 
 331 504; 332 154; 333 86; 376 66; 421 202; 
 422 89; 423 35; 

Name: M000000_A237003-101-xxx_NA_830394,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 830394,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A237003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A237003-101-xxx_
Synon: MST SEL MASS: 131|387|299|315|211
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ea60dce8-a65e-41bc-a00d-86da6fa7b93d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2058
Num Peaks: 81
 70 22; 76 29; 80 81; 88 17; 98 22; 
 99 23; 100 66; 108 45; 113 32; 114 17; 
 115 68; 116 91; 118 17; 126 9; 127 22; 
 128 77; 129 251; 130 43; 131 1000; 132 118; 
 133 116; 135 33; 137 17; 140 14; 142 30; 
 144 55; 150 14; 151 16; 152 12; 154 36; 
 155 13; 156 23; 157 17; 158 9; 168 79; 
 169 74; 170 35; 172 12; 179 13; 182 77; 
 183 20; 193 23; 195 22; 196 16; 197 68; 
 198 79; 199 19; 207 23; 211 146; 212 26; 
 213 17; 216 22; 225 23; 227 33; 228 10; 
 232 42; 243 25; 244 14; 253 13; 270 22; 
 271 12; 272 43; 273 13; 283 10; 285 16; 
 287 10; 288 12; 298 14; 299 172; 300 51; 
 301 20; 314 16; 315 124; 316 35; 317 22; 
 370 14; 386 42; 387 191; 388 74; 389 36; 
 447 4; 

Name: M000000_A237006-101-xxx_NA_831556,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 831556,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A237006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A237006-101-xxx_
Synon: MST SEL MASS: 351|361|204|117|233
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/85d6fad4-5292-4fee-a244-f4d1be0215cc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2059
Num Peaks: 43
 72 20; 101 30; 103 30; 111 10; 116 20; 
 117 50; 129 60; 131 20; 133 20; 135 10; 
 143 30; 144 10; 169 10; 189 60; 190 20; 
 191 10; 193 10; 203 10; 204 1000; 205 168; 
 206 80; 207 10; 217 158; 218 60; 219 20; 
 220 10; 221 10; 231 10; 233 20; 243 20; 
 271 20; 283 10; 292 10; 305 20; 307 10; 
 327 10; 337 10; 345 10; 351 100; 352 20; 
 353 10; 361 20; 362 10; 

Name: M000000_A237007-101-xxx_NA_832407,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 832407,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A237007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A237007-101-xxx_
Synon: MST SEL MASS: 331|421|259|262|191
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/251d87d4-ceea-42f5-a53a-ca3f9b6223cb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2060
Num Peaks: 32
 77 129; 78 129; 79 1000; 83 162; 84 162; 
 89 129; 100 162; 103 741; 117 291; 129 227; 
 131 162; 133 291; 155 97; 169 97; 172 97; 
 189 97; 191 385; 192 97; 204 385; 205 291; 
 206 65; 207 129; 217 579; 218 129; 259 129; 
 305 97; 307 129; 319 162; 331 227; 332 97; 
 345 65; 421 97; 

Name: M000771_A237009-101-xxx_NA_831135,88_PRED_MDN35_FAME_Glucose-6-phosphate, 2-amino-2-deoxy-, D- (5TMS)
Synon: MST N: Glucose-6-phosphate, 2-amino-2-deoxy-, D- (5TMS)
Synon: RI: 831135,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A237009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A237009-101-xxx_
Synon: MST SEL MASS: 131|299|315|387|198
Synon: METB: M000771_L-_rare
Synon: METB N: (2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl dihydrogen phosphate
Synon: METB N: 2-amino-2-deoxy-aldehydo-D-glucose 6-(dihydrogen phosphate)
Synon: METB N: 2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)
Synon: METB N: aldehydo-D-glucosamine 6-phosphate
Synon: METB N: D-glucosamine-6-phosphate
Synon: METB N: Glucose-6-phosphate, 2-amino-2-deoxy-
Synon: METB InChI: InChI=1S/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/t3-,4?,5+,6+/m0/s1
Synon: METB InChIKey: AEJSSXDYDSUOOZ-UQIFEBIISA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine, phopshate)
Synon: METB: M000771_D-_preferred
Synon: METB N: (2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl dihydrogen phosphate
Synon: METB N: 2-amino-2-deoxy-aldehydo-D-glucose 6-(dihydrogen phosphate)
Synon: METB N: 2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)
Synon: METB N: aldehydo-D-glucosamine 6-phosphate
Synon: METB N: D-glucosamine-6-phosphate
Synon: METB N: Glucose-6-phosphate, 2-amino-2-deoxy-
Synon: METB InChI: InChI=1S/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
Synon: METB InChIKey: AEJSSXDYDSUOOZ-SLPGGIOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine, phopshate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7f94c24a-ad93-4f6f-ba80-f23142e1c047.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H62NO8PSi6
MW: 692,238
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2061
Num Peaks: 206
 70 13; 71 7; 76 16; 77 13; 79 6; 
 80 61; 81 15; 82 7; 83 4; 84 10; 
 85 9; 86 9; 87 7; 88 9; 89 12; 
 90 6; 91 4; 93 3; 94 5; 95 4; 
 96 8; 97 5; 98 10; 99 13; 100 45; 
 101 34; 102 19; 103 62; 104 7; 105 7; 
 106 2; 107 4; 108 35; 109 6; 110 3; 
 111 9; 112 7; 113 32; 114 11; 115 41; 
 116 73; 117 30; 118 14; 119 9; 121 4; 
 123 3; 125 4; 126 8; 127 23; 128 55; 
 129 397; 130 69; 131 1000; 132 127; 133 118; 
 134 15; 135 19; 136 3; 137 4; 138 3; 
 140 8; 141 12; 142 33; 143 27; 144 81; 
 145 20; 150 7; 151 9; 152 16; 153 8; 
 154 26; 155 11; 156 20; 157 16; 158 9; 
 159 22; 161 3; 163 4; 166 4; 168 69; 
 169 81; 170 37; 171 17; 172 12; 173 6; 
 174 4; 179 10; 180 9; 181 10; 182 46; 
 183 11; 184 9; 185 3; 186 3; 189 16; 
 190 6; 191 41; 192 7; 193 17; 194 5; 
 195 19; 196 13; 197 52; 198 101; 199 17; 
 200 13; 201 4; 204 94; 205 25; 206 8; 
 207 31; 209 6; 211 110; 212 16; 213 11; 
 214 6; 215 10; 216 84; 218 27; 219 9; 
 221 6; 225 21; 226 8; 227 28; 228 10; 
 229 9; 230 25; 231 20; 232 36; 233 10; 
 234 4; 235 1; 239 2; 240 12; 242 16; 
 243 47; 244 25; 245 23; 246 11; 247 5; 
 250 2; 252 1; 253 8; 254 8; 255 5; 
 256 6; 258 9; 259 16; 260 5; 267 2; 
 269 22; 270 33; 271 11; 272 30; 273 8; 
 283 12; 284 5; 285 29; 286 9; 287 12; 
 288 41; 289 10; 290 5; 291 2; 297 7; 
 299 342; 300 80; 301 45; 302 8; 303 3; 
 305 29; 306 7; 307 3; 313 7; 314 18; 
 315 231; 316 58; 317 46; 318 16; 319 6; 
 321 2; 328 4; 334 3; 341 3; 342 2; 
 344 6; 349 3; 357 20; 359 10; 362 8; 
 363 3; 369 4; 370 22; 371 9; 372 5; 
 373 10; 378 4; 383 3; 387 322; 388 104; 
 389 68; 390 14; 391 5; 424 4; 514 3; 
 515 1; 

Name: M000317_A237010-101-xxx_NA_832335,88_PRED_MDN35_FAME_Alanine, N-(3-indolylacetyl)- (3TMS)
Synon: MST N: Alanine, N-(3-indolylacetyl)- (3TMS)
Synon: RI: 832335,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A237010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A237010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000317_L-_correct
Synon: METB N: Alanine, N-(3-indolylacetyl)-
Synon: METB N: Alanine, N-(3-indolylacetyl)-, L-
Synon: METB N: L-Alanine, N-(1H-indol-3-ylacetyl)- (9CI)
Synon: METB N: N-(3-Indolylacetyl)-alanine
Synon: METB N: N-(3-Indolylacetyl)-L-Alanine
Synon: METB CAS: 57105-39-2
Synon: METB KEGG: not found
Synon: METB MAPMAN: N-(3-Indolylacetyl)-alanine
Synon: METB InChI: InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1
Synon: METB InChIKey: FBDCJLXTUCMFLF-QMMMGPOBSA-N
Synon: METB CLASS: Conjugate (Indoylacetyl, Amino acid)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/46e8b9e6-493e-4a21-9115-b128f44c8b1c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H38N2O3Si3
MW: 462,806
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2062
Num Peaks: 434
 70 682; 71 40; 72 71; 76 21; 79 0; 
 81 2; 82 4; 83 5; 84 10; 85 7; 
 86 33; 87 12; 88 7; 89 8; 90 1; 
 91 7; 92 2; 94 0; 95 0; 96 2; 
 97 4; 98 6; 99 9; 100 236; 101 51; 
 102 47; 103 28; 104 7; 105 18; 106 3; 
 107 3; 109 1; 110 1; 111 2; 112 5; 
 113 9; 114 95; 115 68; 116 211; 117 169; 
 118 27; 119 27; 120 5; 121 2; 122 1; 
 123 2; 124 1; 126 3; 127 14; 128 36; 
 129 108; 130 176; 131 75; 132 30; 133 68; 
 134 24; 135 10; 136 4; 137 1; 138 1; 
 139 1; 140 10; 141 6; 142 35; 143 39; 
 144 53; 145 91; 146 29; 150 5; 151 5; 
 152 3; 153 3; 154 17; 155 34; 156 268; 
 157 53; 158 35; 159 15; 160 30; 161 10; 
 162 5; 163 42; 164 10; 165 5; 166 1; 
 168 5; 169 13; 170 47; 171 15; 172 40; 
 173 12; 174 58; 175 14; 176 7; 177 2; 
 178 1; 179 1; 180 1; 181 4; 182 12; 
 183 17; 184 38; 185 21; 186 107; 187 37; 
 188 171; 189 772; 190 193; 191 59; 192 12; 
 193 3; 194 2; 195 3; 196 3; 197 3; 
 198 13; 199 15; 200 141; 201 100; 202 1000; 
 203 299; 204 89; 205 18; 206 5; 207 0; 
 208 1; 209 1; 210 3; 211 4; 212 4; 
 213 9; 214 55; 215 24; 216 38; 217 12; 
 218 11; 219 4; 220 1; 221 3; 222 2; 
 223 1; 224 2; 225 5; 226 6; 227 289; 
 228 82; 229 396; 230 158; 231 48; 232 599; 
 233 145; 234 64; 235 12; 236 2; 237 1; 
 238 2; 239 4; 240 4; 241 10; 242 8; 
 243 8; 244 10; 245 5; 246 16; 247 6; 
 248 5; 249 3; 250 0; 251 2; 252 1; 
 253 3; 254 5; 255 41; 256 19; 257 14; 
 258 12; 259 11; 260 82; 261 21; 262 12; 
 263 2; 264 1; 265 1; 266 1; 267 1; 
 268 1; 269 2; 270 4; 271 8; 272 12; 
 273 43; 274 22; 275 22; 276 13; 277 4; 
 278 2; 279 1; 280 2; 281 1; 282 1; 
 283 2; 284 2; 285 3; 286 3; 287 3; 
 288 12; 289 15; 290 53; 291 20; 292 7; 
 293 2; 294 1; 295 2; 296 1; 297 1; 
 298 1; 299 3; 300 3; 301 4; 302 10; 
 303 17; 304 21; 305 9; 306 3; 307 2; 
 308 2; 309 1; 310 1; 311 1; 312 2; 
 313 4; 314 1; 315 5; 316 8; 317 51; 
 318 18; 319 7; 320 3; 321 1; 322 1; 
 323 2; 324 1; 325 1; 326 1; 327 5; 
 328 7; 329 89; 330 33; 331 32; 332 153; 
 333 50; 334 21; 335 5; 336 3; 337 2; 
 338 1; 339 2; 340 1; 341 4; 342 2; 
 343 9; 344 18; 345 93; 346 34; 347 43; 
 348 15; 349 7; 350 2; 351 1; 352 2; 
 353 1; 354 2; 355 1; 356 1; 357 3; 
 358 1; 359 3; 360 1; 361 1; 362 1; 
 363 1; 364 3; 365 2; 366 1; 367 2; 
 368 1; 369 1; 370 1; 371 5; 372 57; 
 373 26; 374 12; 375 6; 376 2; 377 3; 
 378 2; 379 2; 380 1; 381 1; 382 0; 
 383 1; 384 0; 385 2; 386 1; 387 1; 
 388 0; 389 2; 390 3; 391 2; 392 1; 
 393 0; 394 1; 395 1; 396 0; 397 1; 
 398 1; 399 1; 400 0; 401 1; 402 1; 
 403 1; 404 2; 405 1; 406 2; 407 0; 
 408 0; 410 1; 411 0; 412 0; 413 0; 
 414 1; 415 0; 417 1; 418 3; 419 30; 
 420 30; 421 16; 422 7; 423 2; 424 1; 
 425 1; 426 1; 427 0; 428 0; 429 0; 
 430 0; 431 1; 432 0; 433 0; 434 0; 
 435 0; 436 0; 437 1; 438 0; 439 1; 
 440 1; 441 0; 442 0; 443 0; 444 0; 
 445 1; 446 4; 447 87; 448 53; 449 22; 
 450 7; 451 2; 452 1; 453 0; 454 0; 
 455 0; 456 0; 458 0; 459 1; 460 1; 
 461 29; 462 374; 463 173; 464 84; 465 27; 
 466 7; 467 2; 468 0; 469 0; 470 0; 
 472 1; 473 0; 474 0; 475 0; 485 0; 
 486 0; 489 1; 490 0; 492 0; 493 0; 
 494 0; 504 0; 506 0; 508 0; 509 0; 
 510 0; 511 0; 512 0; 524 0; 526 0; 
 527 0; 532 0; 534 0; 544 0; 545 0; 
 546 0; 547 0; 549 1; 550 0; 551 0; 
 552 0; 558 0; 563 0; 564 0; 565 0; 
 566 0; 567 0; 568 0; 569 0; 580 0; 
 581 0; 583 0; 584 0; 585 0; 586 0; 
 588 0; 591 0; 592 0; 594 0; 

Name: M001070_A237011-101-xxx_NA_833639,69_TRUE_MDN35_FAME_Indole-3-acetic acid, 5-hydroxy-, 1H- (2TMS)
Synon: MST N: Indole-3-acetic acid, 5-hydroxy-, 1H- (2TMS)
Synon: RI: 833639,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A237011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A237011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001070_no_correct
Synon: METB N: (5-hydroxy-1H-indol-3-yl)acetic acid
Synon: METB N: (5-hydroxyindol-3-yl)acetic acid
Synon: METB N: 2,3-Dibromomaleimide
Synon: METB N: 5-Hydroxy-1H-indole-3-acetic acid
Synon: METB N: 5-Hydroxy-3-Indoleacetic acid
Synon: METB N: 5-Hydroxyindol-3-ylacetic acid
Synon: METB N: 5-Hydroxyindole-3-acetic acid
Synon: METB N: 5-Hydroxyindoleacetate
Synon: METB N: Indole-3-acetic acid, 5-hydroxy-, 1H-
Synon: METB CAS: 54-16-0
Synon: METB KEGG: C05635
Synon: METB InChI: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
Synon: METB InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/209ba8fd-f950-4f4e-90b4-f7fd5a507ca8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H25NO3Si2
MW: 335,546
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2063
Num Peaks: 34
 77 41; 79 3; 86 6; 89 3; 103 11; 
 115 17; 122 6; 128 17; 129 40; 130 3; 
 143 7; 144 8; 146 48; 161 1; 174 7; 
 188 51; 202 37; 203 27; 216 12; 217 4; 
 218 1000; 219 167; 220 45; 269 1; 291 6; 
 292 6; 293 1; 320 15; 335 115; 336 23; 
 337 2; 379 1; 382 1; 452 2; 

Name: M000000_A237014-101-xxx_NA_829883,56_PRED_MDN35_FAME_Oleic-acid-amide
Synon: MST N: Oleic-acid-amide
Synon: RI: 829883,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A237014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A237014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dbd08559-d21c-496d-9eb6-e0245b6c1e81.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2064
Num Peaks: 136
 70 44; 71 47; 72 1000; 77 17; 78 3; 
 79 59; 80 24; 81 160; 82 66; 83 151; 
 84 74; 85 32; 86 133; 87 21; 88 2; 
 91 18; 92 5; 93 24; 94 17; 95 122; 
 96 66; 97 107; 98 151; 99 38; 100 88; 
 101 27; 102 3; 105 11; 106 3; 107 18; 
 108 11; 109 63; 110 42; 111 56; 112 151; 
 113 44; 114 92; 115 24; 117 2; 119 14; 
 120 5; 121 21; 122 8; 123 51; 124 24; 
 125 26; 126 192; 127 32; 128 62; 129 8; 
 133 15; 134 17; 135 18; 136 9; 137 36; 
 138 21; 139 12; 140 59; 141 12; 142 20; 
 143 3; 145 2; 150 3; 151 21; 152 20; 
 153 8; 154 54; 155 11; 156 12; 157 3; 
 161 6; 162 5; 163 6; 164 3; 165 11; 
 166 12; 167 5; 168 18; 169 6; 170 11; 
 171 2; 175 5; 176 2; 177 2; 178 5; 
 179 6; 180 15; 181 5; 182 15; 183 5; 
 184 29; 185 5; 189 3; 190 2; 191 2; 
 192 2; 193 6; 194 3; 195 2; 196 11; 
 197 2; 198 18; 199 5; 203 2; 207 6; 
 208 3; 209 2; 210 6; 211 2; 212 5; 
 213 2; 217 2; 218 2; 220 9; 221 11; 
 222 18; 223 3; 224 9; 225 2; 226 8; 
 227 2; 235 8; 236 5; 238 35; 239 6; 
 240 5; 246 2; 249 2; 252 11; 262 3; 
 263 3; 264 26; 265 5; 266 2; 281 38; 
 282 8; 

Name: M001229_A237015-101-xxx_NA_833124,25_PRED_MDN35_FAME_Glycylglycylglycine (3TMS)
Synon: MST N: Glycylglycylglycine (3TMS)
Synon: RI: 833124,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A237015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A237015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001229_NA_correct
Synon: METB N: Glycylglycylglycine
Synon: METB N: Glycyl-glycyl-glycine
Synon: METB N: Gly-Gly-Gly
Synon: METB N: Triglycine
Synon: METB InChI: InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)
Synon: METB InChIKey: XKUKSGPZAADMRA-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5c95e0b1-0a98-46e9-b47e-679d43100824.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2065
Num Peaks: 177
 70 14; 71 15; 72 50; 76 26; 77 33; 
 78 3; 79 11; 80 0; 82 5; 83 6; 
 84 10; 85 18; 86 375; 87 57; 88 33; 
 89 12; 90 5; 91 3; 95 2; 96 6; 
 97 1; 98 5; 99 10; 100 191; 101 40; 
 102 157; 103 35; 104 21; 105 2; 108 5; 
 109 3; 110 1; 111 1; 112 2; 113 26; 
 114 14; 115 16; 116 41; 117 53; 118 12; 
 119 8; 120 0; 122 3; 123 0; 125 0; 
 127 2; 128 10; 129 11; 130 61; 131 30; 
 132 19; 133 26; 134 4; 135 4; 136 2; 
 137 0; 141 37; 142 11; 143 23; 144 14; 
 145 5; 146 17; 150 1; 153 1; 155 1; 
 156 2; 157 6; 158 19; 159 7; 160 19; 
 161 8; 162 1; 165 1; 166 1; 167 65; 
 168 6; 169 11; 170 4; 171 8; 172 33; 
 173 13; 174 1000; 175 183; 176 153; 177 22; 
 178 8; 185 2; 186 0; 187 21; 188 11; 
 189 4; 190 3; 192 1; 198 4; 199 5; 
 200 2; 201 14; 202 3; 203 2; 207 2; 
 211 3; 213 0; 214 1; 215 29; 216 12; 
 217 4; 218 1; 226 1; 231 3; 232 1; 
 234 4; 236 0; 243 15; 244 2; 245 1; 
 246 0; 249 1; 257 1; 258 2; 259 7; 
 261 3; 271 0; 272 1; 273 2; 289 2; 
 290 1; 291 0; 300 10; 301 3; 302 1; 
 303 3; 304 1; 305 0; 307 1; 310 0; 
 311 0; 318 0; 341 0; 347 1; 353 0; 
 354 0; 360 1; 363 0; 368 0; 373 1; 
 374 1; 389 0; 390 41; 391 14; 392 7; 
 393 1; 405 1; 410 0; 411 0; 425 1; 
 427 0; 429 1; 440 1; 455 0; 458 1; 
 481 0; 489 0; 495 0; 507 0; 522 0; 
 531 0; 536 0; 539 0; 551 0; 553 0; 
 554 0; 559 0; 567 0; 584 0; 586 0; 
 591 0; 596 0; 

Name: M000514_A238001-101-xxx_NA_825847,12_PRED_MDN35_FAME_Sorbitol-6-phosphate (7TMS)
Synon: MST N: Sorbitol-6-phosphate (7TMS)
Synon: RI: 825847,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A238001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A238001-101-xxx_
Synon: MST SEL MASS: 387|299|315|471|217
Synon: METB: M000514_DL-_correct
Synon: METB N: 6-O-phosphono-D-glucitol
Synon: METB N: D-glucitol 6-(dihydrogen phosphate)
Synon: METB N: D-glucitol 6-phosphate
Synon: METB N: D-Glucitol 6-phosphate
Synon: METB N: D-Glucitol, 6-(dihydrogen phosphate)
Synon: METB N: D-Sorbitol 6-phosphate
Synon: METB N: D-Sorbitol-6-phosphate
Synon: METB N: Sorbitol 6-phosphate
Synon: METB N: Sorbitol-6-phosphate
Synon: METB KEGG: C00085
Synon: METB InChI: InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)
Synon: METB InChIKey: GACTWZZMVMUKNG-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000514_L-_rare
Synon: METB N: 6-O-phosphono-D-glucitol
Synon: METB N: D-glucitol 6-(dihydrogen phosphate)
Synon: METB N: D-glucitol 6-phosphate
Synon: METB N: D-Glucitol 6-phosphate
Synon: METB N: D-Glucitol, 6-(dihydrogen phosphate)
Synon: METB N: D-Sorbitol 6-phosphate
Synon: METB N: D-Sorbitol-6-phosphate
Synon: METB N: Sorbitol 6-phosphate
Synon: METB N: Sorbitol-6-phosphate
Synon: METB KEGG: C00085
Synon: METB InChI: InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
Synon: METB InChIKey: GACTWZZMVMUKNG-SLPGGIOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000514_D-_preferred
Synon: METB N: 6-O-phosphono-D-glucitol
Synon: METB N: D-glucitol 6-(dihydrogen phosphate)
Synon: METB N: D-glucitol 6-phosphate
Synon: METB N: D-Glucitol 6-phosphate
Synon: METB N: D-Glucitol, 6-(dihydrogen phosphate)
Synon: METB N: D-Sorbitol 6-phosphate
Synon: METB N: D-Sorbitol-6-phosphate
Synon: METB N: Sorbitol 6-phosphate
Synon: METB N: Sorbitol-6-phosphate
Synon: METB CAS: 108392-12-7
Synon: METB KEGG: C01096
Synon: METB MAPMAN: Sorbitol-6-P
Synon: METB InChI: InChI=1S/C6H15O9P.Ba/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h3-11H,1-2H2,(H2,12,13,14);
Synon: METB InChIKey: KLOZMRSGXFMNFI-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b1f28ac4-388d-48bc-88a0-91b3d7616db1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H71O9PSi7
MW: 767,420
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2066
Num Peaks: 157
 70 37; 71 35; 72 158; 76 57; 77 111; 
 81 51; 83 41; 84 18; 85 48; 87 55; 
 89 171; 91 26; 93 9; 97 30; 99 45; 
 101 363; 102 52; 103 794; 104 84; 105 55; 
 107 9; 111 21; 113 53; 115 121; 116 211; 
 117 581; 118 71; 119 73; 120 5; 121 23; 
 127 30; 128 11; 129 540; 130 93; 131 185; 
 132 23; 133 483; 134 82; 135 97; 136 12; 
 137 21; 141 14; 142 11; 143 163; 144 10; 
 145 31; 150 21; 151 45; 153 8; 155 47; 
 156 5; 157 197; 158 25; 159 24; 161 15; 
 163 35; 167 84; 169 75; 170 20; 175 26; 
 177 16; 181 25; 183 109; 184 13; 187 5; 
 189 125; 190 28; 191 283; 192 50; 193 72; 
 194 8; 195 31; 203 49; 204 305; 205 402; 
 206 84; 207 119; 209 13; 211 183; 212 29; 
 215 67; 216 13; 217 592; 218 222; 219 67; 
 220 9; 221 35; 225 69; 226 7; 227 47; 
 228 6; 229 27; 230 42; 231 94; 232 20; 
 233 11; 243 61; 244 34; 245 10; 246 5; 
 255 56; 256 7; 257 56; 258 5; 259 129; 
 260 22; 261 5; 269 6; 272 49; 273 22; 
 274 8; 283 23; 284 6; 285 23; 291 14; 
 298 24; 299 1000; 300 241; 301 140; 302 19; 
 305 30; 306 12; 307 16; 313 22; 314 63; 
 315 632; 316 158; 317 83; 318 16; 319 63; 
 320 11; 328 36; 329 18; 330 4; 331 40; 
 341 11; 344 7; 345 31; 349 22; 357 284; 
 358 68; 359 37; 370 34; 371 13; 373 18; 
 386 70; 387 912; 388 325; 389 210; 390 46; 
 391 11; 459 7; 460 4; 461 9; 471 67; 
 472 17; 473 4; 

Name: M000000_A238002-101-xxx_NA_830450,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 830450,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A238002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A238002-101-xxx_
Synon: MST SEL MASS: 158|276|205|217|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/79f328bf-33b6-482e-9ece-688e55552651.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2067
Num Peaks: 28
 72 82; 87 36; 89 185; 103 779; 104 56; 
 116 41; 117 1000; 118 87; 129 149; 130 46; 
 131 87; 133 210; 142 179; 143 56; 144 77; 
 158 456; 159 118; 160 97; 171 36; 173 46; 
 183 77; 189 67; 201 41; 205 174; 216 41; 
 217 364; 218 92; 276 62; 

Name: M000000_A238003-101-xxx_NA_831278,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 831278,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A238003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A238003-101-xxx_
Synon: MST SEL MASS: 433|360|284|491|563
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/61ac9194-c223-437e-9b5a-66f84fb4bc36.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2068
Num Peaks: 31
 103 1000; 117 494; 129 143; 133 238; 204 81; 
 205 231; 217 455; 218 109; 219 53; 228 77; 
 242 65; 245 121; 256 109; 257 65; 284 180; 
 307 108; 316 79; 318 247; 360 150; 361 150; 
 362 53; 372 83; 373 105; 374 53; 386 57; 
 433 657; 434 292; 435 164; 491 142; 492 57; 
 548 89; 

Name: M000000_A238004-101-xxx_NA_833720,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 833720,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A238004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A238004-101-xxx_
Synon: MST SEL MASS: 131|387|299|315|211
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4ed208f6-74ee-4c3b-a81e-372f9b92f244.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2069
Num Peaks: 100
 80 71; 81 14; 100 56; 108 27; 109 13; 
 128 20; 129 152; 131 1000; 132 89; 135 31; 
 137 27; 144 43; 154 17; 156 18; 168 64; 
 179 12; 180 20; 181 30; 182 58; 193 26; 
 194 13; 195 44; 197 26; 198 113; 199 16; 
 200 13; 202 8; 207 44; 210 14; 211 212; 
 212 58; 213 32; 214 11; 216 12; 225 53; 
 226 20; 227 63; 228 13; 231 12; 232 15; 
 242 27; 243 36; 244 25; 247 17; 253 28; 
 254 17; 255 21; 264 8; 269 26; 270 40; 
 271 51; 272 31; 282 9; 283 12; 287 11; 
 288 31; 298 29; 299 324; 300 96; 301 50; 
 302 8; 314 16; 315 222; 316 68; 317 60; 
 324 9; 327 8; 336 9; 345 20; 356 21; 
 357 66; 358 35; 366 9; 368 9; 369 25; 
 370 57; 371 25; 373 11; 379 11; 380 7; 
 385 11; 386 106; 387 397; 388 162; 389 77; 
 390 30; 391 9; 418 8; 440 14; 443 8; 
 461 13; 473 9; 477 15; 501 11; 505 11; 
 511 10; 528 9; 559 7; 562 12; 574 8; 

Name: M000719_A238006-101-xxx_NA_844744,25_PRED_MDN35_FAME_Melatonin (2TMS)
Synon: MST N: Melatonin (2TMS)
Synon: RI: 844744,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A238006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A238006-101-xxx_
Synon: MST SEL MASS: 323|376|361|144|102
Synon: METB: M000719_NA_preferred
Synon: METB N: 5-methoxy-N-acetyltryptamine
Synon: METB N: melatonin
Synon: METB N: Melatonin
Synon: METB N: melatonine
Synon: METB N: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
Synon: METB N: N-[2-(5-methoxyindol-3-yl)ethyl]acetamide
Synon: METB N: N-Acetyl-5-methoxytryptamine
Synon: METB N: Tryptamine, N-acetyl-5-methoxy-
Synon: METB CAS: 73-31-4
Synon: METB KEGG: C01598
Synon: METB InChI: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Synon: METB InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
Synon: METB CLASS: Indole
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/32af032d-8e29-4b8f-b787-4559879be5e1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H32N2O2Si2
MW: 376,641
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2070
Num Peaks: 88
 70 13; 71 9; 72 31; 76 22; 77 42; 
 78 6; 79 15; 81 11; 83 5; 84 10; 
 86 34; 87 8; 89 37; 90 7; 91 25; 
 92 3; 93 12; 95 5; 96 7; 97 2; 
 101 12; 102 223; 103 45; 104 15; 105 19; 
 106 3; 107 8; 109 2; 114 9; 115 38; 
 116 30; 117 20; 118 4; 119 10; 120 3; 
 121 7; 127 4; 128 17; 129 64; 130 38; 
 133 6; 141 5; 142 11; 143 15; 144 119; 
 145 35; 146 12; 155 3; 156 7; 157 7; 
 158 21; 159 25; 160 22; 161 4; 170 7; 
 171 4; 172 18; 173 16; 174 13; 175 12; 
 186 14; 187 8; 188 6; 200 16; 201 7; 
 202 29; 203 5; 213 3; 214 5; 215 5; 
 216 6; 217 4; 230 31; 231 11; 232 1000; 
 233 199; 234 55; 235 5; 244 10; 245 267; 
 246 100; 247 22; 248 4; 260 2; 304 6; 
 361 15; 376 35; 377 11; 

Name: M000493_A238008-101-xxx_NA_835936,56_TRUE_MDN35_FAME_Eicosatetraenoic acid, 5,8,11,14-(Z,Z,Z,Z)- (1TMS)
Synon: MST N: Eicosatetraenoic acid, 5,8,11,14-(Z,Z,Z,Z)- (1TMS)
Synon: RI: 835936,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A238008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A238008-101-xxx_
Synon: MST SEL MASS: 361|376|91|117|129
Synon: METB: M000493_n-_preferred
Synon: METB N: (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoic acid
Synon: METB N: (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
Synon: METB N: (5Z,8Z,11Z,14Z)-Icosatetraenoic acid
Synon: METB N: 5,8,11,14-eicosatetraenoic acid
Synon: METB N: AA
Synon: METB N: all-cis-5,8,11,14-eicosatetraenoic acid
Synon: METB N: ARA
Synon: METB N: arachidonic acid
Synon: METB N: Arachidonic acid
Synon: METB N: Arachidonsaeure
Synon: METB N: cis-5,8,11,14-Eicosatetraenoic acid
Synon: METB N: cis-Delta(5,8,11,14)-eicosatetraenoic acid
Synon: METB N: Eicosa-5Z,8Z,11Z,14Z-tetraenoic acid
Synon: METB N: Eicosatetraenoic acid, 5,8,11,14-(Z,Z,Z,Z)-
Synon: METB N: Eicosatetraenoic acid, 5,8,11,14-(Z,Z,Z,Z)-, n-
Synon: METB CAS: 506-32-1
Synon: METB KEGG: C00219
Synon: METB InChI: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
Synon: METB InChIKey: YZXBAPSDXZZRGB-DOFZRALJSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1f39ac88-c4e8-4382-aac8-e19d0e7458d4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H40O2Si
MW: 376,649
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2071
Num Peaks: 191
 70 18; 71 36; 72 57; 76 81; 77 379; 
 78 256; 79 1000; 80 586; 81 313; 82 61; 
 83 53; 84 30; 85 35; 86 17; 87 10; 
 88 8; 89 34; 90 10; 91 753; 92 201; 
 93 492; 94 202; 95 170; 96 72; 97 37; 
 98 10; 99 12; 100 2; 101 16; 102 6; 
 103 41; 104 55; 105 323; 106 319; 107 181; 
 108 46; 109 59; 110 18; 111 12; 112 3; 
 113 5; 114 2; 115 51; 116 67; 117 517; 
 118 82; 119 215; 120 164; 121 129; 122 31; 
 123 25; 124 10; 125 5; 126 2; 127 8; 
 128 19; 129 256; 130 57; 131 170; 132 84; 
 133 186; 134 63; 135 68; 136 28; 137 14; 
 138 2; 139 5; 140 1; 141 25; 142 15; 
 143 34; 144 15; 145 111; 146 55; 150 97; 
 151 21; 152 3; 153 5; 154 3; 155 20; 
 156 6; 157 51; 158 11; 159 48; 160 29; 
 161 49; 162 25; 163 18; 164 24; 165 8; 
 166 2; 167 4; 168 2; 169 32; 170 10; 
 171 51; 172 8; 173 36; 174 17; 175 66; 
 176 23; 177 28; 178 6; 179 3; 180 1; 
 181 4; 182 2; 183 27; 184 5; 185 16; 
 186 3; 187 28; 188 13; 189 19; 190 13; 
 191 5; 193 1; 194 1; 195 4; 196 1; 
 197 19; 198 4; 199 8; 200 2; 201 22; 
 202 6; 203 23; 204 6; 205 2; 206 3; 
 207 2; 209 2; 210 1; 211 9; 212 2; 
 213 4; 215 11; 216 2; 217 14; 218 3; 
 219 1; 221 3; 223 2; 224 1; 225 3; 
 226 1; 227 1; 229 3; 230 2; 231 3; 
 232 1; 233 1; 235 3; 236 1; 237 2; 
 238 11; 239 4; 240 1; 241 1; 242 1; 
 243 2; 244 5; 245 2; 249 3; 250 1; 
 251 2; 252 1; 258 1; 261 0; 263 2; 
 264 1; 265 4; 266 1; 267 1; 268 1; 
 269 4; 277 2; 278 4; 279 2; 281 1; 
 286 2; 291 2; 292 1; 305 1; 308 1; 
 333 1; 355 0; 356 0; 361 3; 362 1; 
 376 1; 

Name: M000494_A238009-101-xxx_NA_838800,94_PRED_MDN35_FAME_Eicosapentaenoic acid, 5,8,11,14,17-(Z,Z,Z,Z,Z)-, n- (1TMS)
Synon: MST N: Eicosapentaenoic acid, 5,8,11,14,17-(Z,Z,Z,Z,Z)-, n- (1TMS)
Synon: RI: 838800,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A238009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A238009-101-xxx_
Synon: MST SEL MASS: 359|374|91|117|129
Synon: METB: M000494_n-_preferred
Synon: METB N: (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-eicosapentaenoic acid
Synon: METB N: (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoate
Synon: METB N: (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid
Synon: METB N: (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid
Synon: METB N: (5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid
Synon: METB N: (all-Z)-5,8,11,14,17-eicosapentaenoic acid
Synon: METB N: 5,8,11,14,17-EICOSAPENTAENOIC ACID
Synon: METB N: 5,8,11,14,17-Icosapentaenoic acid
Synon: METB N: all-cis-5,8,11,14,17-eicosapentaenoic acid
Synon: METB N: all-cis-icosa-5,8,11,14,17-pentaenoic acid
Synon: METB N: cis, cis, cis, cis, cis-eicosa-5,8,11,14,17-pentaenoic acid
Synon: METB N: cis-5,8,11,14,17-eicosapentaenoic acid
Synon: METB N: cis-5,8,11,14,17-EPA
Synon: METB N: cis-Delta(5,8,11,14,17)-eicosapentaenoic acid
Synon: METB N: Eicosapentaenoic acid
Synon: METB N: Eicosapentaenoic acid, 5,8,11,14,17-(Z,Z,Z,Z,Z)-
Synon: METB N: Eicosapentaenoic acid, 5,8,11,14,17-(Z,Z,Z,Z,Z)-, n-
Synon: METB N: EPA
Synon: METB N: icosapent
Synon: METB N: icosapento
Synon: METB N: icosapentum
Synon: METB N: Timnodonic acid
Synon: METB N: Tris(dimethylsiloxy)phenylsilane
Synon: METB N: Tunuodonic acid (EPA)
Synon: METB CAS: 73167-03-0
Synon: METB KEGG: C06428
Synon: METB InChI: InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-
Synon: METB InChIKey: JAZBEHYOTPTENJ-JLNKQSITSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/da6ddfb1-849c-4436-aa91-b3e76038f418.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H38O2Si
MW: 374,633
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2072
Num Peaks: 113
 70 27; 71 145; 72 82; 76 109; 77 237; 
 78 97; 79 1000; 80 281; 81 184; 82 21; 
 83 27; 84 43; 85 36; 89 46; 90 16; 
 91 575; 92 195; 93 267; 94 182; 95 79; 
 99 12; 100 32; 104 11; 105 265; 106 165; 
 107 134; 108 129; 109 46; 110 13; 115 59; 
 116 21; 117 326; 118 60; 119 238; 120 107; 
 121 58; 122 8; 124 12; 125 2; 128 2; 
 129 203; 130 35; 131 148; 132 76; 133 98; 
 134 60; 135 45; 137 22; 139 1; 143 17; 
 144 11; 145 86; 146 29; 150 3; 153 12; 
 156 12; 157 26; 159 37; 160 41; 161 35; 
 163 29; 165 14; 167 14; 168 18; 169 20; 
 171 45; 172 15; 173 45; 174 8; 175 38; 
 176 9; 178 12; 179 9; 183 16; 184 1; 
 185 35; 186 9; 188 1; 189 4; 190 10; 
 195 1; 197 6; 199 2; 201 14; 206 14; 
 211 7; 215 16; 216 4; 231 4; 238 6; 
 244 2; 246 8; 255 1; 258 4; 285 7; 
 289 8; 292 1; 296 6; 305 3; 317 8; 
 356 5; 362 5; 369 1; 381 6; 384 5; 
 403 1; 448 4; 452 3; 488 12; 493 2; 
 509 7; 531 7; 536 18; 

Name: M000000_A238010-101-xxx_NA_833692,06_PRED_MDN35_FAME_Unknown#sst-cgl-A09
Synon: MST N: Unknown#sst-cgl-A09
Synon: RI: 833692,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A238010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A238010-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1774527d-9cea-474c-ae39-053f5f34d145.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2073
Num Peaks: 264
 70 2; 71 5; 76 6; 77 5; 79 2; 
 80 2; 81 19; 82 2; 83 6; 85 8; 
 86 2; 87 5; 88 3; 89 8; 91 2; 
 95 2; 97 3; 98 2; 99 10; 101 60; 
 102 8; 103 330; 104 31; 105 15; 106 2; 
 109 5; 111 6; 113 24; 114 3; 115 13; 
 116 36; 117 48; 118 6; 119 10; 121 2; 
 123 2; 125 3; 126 2; 127 10; 129 339; 
 130 44; 131 79; 132 10; 133 116; 134 15; 
 135 15; 136 2; 137 2; 139 2; 141 6; 
 142 16; 143 86; 144 10; 145 18; 150 8; 
 151 6; 152 2; 153 3; 155 15; 156 3; 
 157 16; 158 2; 159 6; 161 13; 162 2; 
 163 10; 164 2; 165 2; 167 2; 169 60; 
 170 11; 171 13; 172 2; 173 5; 174 2; 
 175 11; 177 11; 178 2; 179 2; 180 3; 
 181 5; 182 2; 183 6; 184 2; 185 5; 
 186 2; 187 3; 189 81; 190 16; 191 162; 
 192 29; 193 18; 194 2; 195 8; 196 2; 
 197 3; 198 2; 199 3; 201 5; 202 2; 
 203 19; 204 1000; 205 208; 206 87; 207 29; 
 208 5; 209 3; 211 39; 212 5; 213 5; 
 214 2; 215 10; 217 646; 218 137; 219 144; 
 220 26; 221 29; 222 6; 223 3; 225 13; 
 226 3; 227 19; 228 5; 229 11; 230 6; 
 231 23; 232 8; 233 61; 234 11; 235 5; 
 236 2; 241 5; 242 19; 243 36; 244 8; 
 245 19; 246 6; 247 13; 248 3; 249 5; 
 253 5; 254 2; 255 5; 256 2; 257 29; 
 258 8; 259 6; 260 2; 261 3; 262 2; 
 263 2; 265 3; 266 2; 269 10; 270 18; 
 271 52; 272 13; 273 10; 274 2; 275 32; 
 276 8; 277 5; 279 2; 283 5; 284 2; 
 285 16; 286 3; 287 3; 288 2; 289 3; 
 290 2; 291 15; 292 141; 293 42; 294 21; 
 295 5; 296 2; 297 2; 298 3; 299 144; 
 300 34; 301 21; 302 3; 303 3; 304 2; 
 305 118; 306 34; 307 18; 308 3; 309 2; 
 313 5; 314 6; 315 87; 316 21; 317 26; 
 318 8; 319 11; 320 3; 321 3; 328 2; 
 331 11; 332 5; 333 24; 334 6; 335 10; 
 336 3; 337 18; 338 5; 339 3; 341 2; 
 342 2; 343 3; 344 2; 345 21; 346 8; 
 347 8; 348 2; 349 2; 350 5; 351 2; 
 357 73; 358 19; 359 18; 360 5; 361 6; 
 362 2; 363 24; 364 6; 365 3; 366 2; 
 369 8; 370 37; 371 13; 372 6; 373 10; 
 374 3; 375 73; 376 23; 377 13; 378 3; 
 379 3; 386 2; 387 252; 388 84; 389 55; 
 390 15; 391 5; 392 2; 393 2; 407 3; 
 408 2; 421 2; 422 2; 423 2; 449 6; 
 450 2; 451 23; 452 8; 453 5; 454 2; 
 465 3; 466 2; 497 2; 505 2; 

Name: M000513_A239001-101-xxx_NA_831792,94_PRED_MDN35_FAME_Glucose-6-phosphate (6TMS)
Synon: MST N: Glucose-6-phosphate (6TMS)
Synon: RI: 831792,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A239001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A239001-101-xxx_
Synon: MST SEL MASS: 204|357|217|387|315
Synon: METB: M000513_L-_rare
Synon: METB N: 6-O-phosphono-D-glucopyranose
Synon: METB N: D-glucopyranose 6-(dihydrogen phosphate)
Synon: METB N: D-glucopyranose 6-phosphate
Synon: METB N: D-Glucose 6-phosphate
Synon: METB N: Glucose-6-phosphate
Synon: METB N: Glucose-6-phosphate| Galactose-6-phosphate
Synon: METB N: Glucose-6-phosphate| Mannose-6-phosphate
Synon: METB N: Robison ester
Synon: METB KEGG: C01236
Synon: METB MAPMAN: glucose-6-p
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m1/s1
Synon: METB InChIKey: VFRROHXSMXFLSN-VANKVMQKSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000513_DL-_correct
Synon: METB N: 6-O-phosphono-D-glucopyranose
Synon: METB N: D-glucopyranose 6-(dihydrogen phosphate)
Synon: METB N: D-glucopyranose 6-phosphate
Synon: METB N: D-Glucose 6-phosphate
Synon: METB N: Glucose-6-phosphate
Synon: METB N: Glucose-6-phosphate| Galactose-6-phosphate
Synon: METB N: Glucose-6-phosphate| Mannose-6-phosphate
Synon: METB N: Robison ester
Synon: METB KEGG: C01236
Synon: METB MAPMAN: glucose-6-p
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4?,5+,6+/m0/s1
Synon: METB InChIKey: VFRROHXSMXFLSN-UQIFEBIISA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000513_D-_preferred
Synon: METB N: 6-O-phosphono-D-glucopyranose
Synon: METB N: D-glucopyranose 6-(dihydrogen phosphate)
Synon: METB N: D-glucopyranose 6-phosphate
Synon: METB N: D-Glucose 6-phosphate
Synon: METB N: Glucose-6-phosphate
Synon: METB N: Glucose-6-phosphate| Galactose-6-phosphate
Synon: METB N: Glucose-6-phosphate| Mannose-6-phosphate
Synon: METB N: Robison ester
Synon: METB CAS: 56-73-5
Synon: METB KEGG: C00092
Synon: METB MAPMAN: glucose-6-p
Synon: METB InChI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1
Synon: METB InChIKey: NBSCHQHZLSJFNQ-GASJEMHNSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/71315bca-bcce-4fe9-b7be-377d0f1ce7df.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H61O9PSi6
MW: 693,223
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2076
Num Peaks: 66
 81 43; 103 115; 113 55; 115 18; 117 58; 
 129 557; 130 63; 131 69; 133 169; 134 22; 
 135 32; 143 46; 155 39; 169 41; 181 20; 
 189 91; 191 194; 192 39; 193 41; 195 24; 
 204 1000; 205 198; 206 84; 207 52; 208 9; 
 211 118; 212 20; 217 406; 218 87; 219 36; 
 225 35; 227 40; 231 25; 242 31; 243 60; 
 247 17; 253 18; 269 25; 270 37; 271 101; 
 272 25; 283 18; 285 18; 298 13; 299 545; 
 300 136; 301 73; 305 26; 314 37; 315 187; 
 316 48; 317 48; 345 49; 357 172; 358 47; 
 359 21; 369 19; 370 98; 371 31; 372 16; 
 373 19; 386 53; 387 591; 388 200; 389 127; 
 390 31; 

Name: M000000_A239002-101-xxx_NA_833760_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 833760
Synon: RI MDN35 FAME: PRED
Synon: MST: A239002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A239002-101-xxx_
Synon: MST SEL MASS: 149|91|206|238|123
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aa4e3f34-e637-4a5a-b66a-6dcbad5aa1db.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2077
Num Peaks: 70
 72 45; 76 171; 77 124; 78 26; 79 98; 
 80 13; 82 11; 84 21; 91 1000; 92 105; 
 93 59; 97 35; 98 12; 104 223; 105 166; 
 106 28; 107 48; 108 15; 109 10; 118 12; 
 121 57; 122 112; 123 176; 124 20; 125 32; 
 126 15; 132 152; 135 73; 136 19; 139 13; 
 141 22; 150 139; 151 15; 153 25; 154 14; 
 155 17; 159 8; 165 25; 166 14; 167 10; 
 168 14; 174 12; 177 15; 178 41; 179 8; 
 183 11; 198 9; 205 26; 206 235; 209 9; 
 211 19; 225 11; 238 39; 239 43; 255 7; 
 280 8; 312 9; 334 5; 343 8; 399 6; 
 403 4; 407 6; 443 8; 451 5; 455 5; 
 456 12; 461 9; 484 11; 488 5; 524 6; 

Name: M000000_A239003-101-xxx_NA_836560,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 836560,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A239003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A239003-101-xxx_
Synon: MST SEL MASS: 204|357|217|387|315
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b8c60a21-a4fe-4b15-9f81-913321d51cfc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2078
Num Peaks: 113
 72 83; 76 39; 77 61; 81 83; 87 28; 
 89 44; 97 17; 101 116; 102 22; 103 188; 
 104 17; 105 28; 107 17; 109 33; 111 28; 
 113 77; 115 55; 116 61; 117 83; 119 33; 
 121 17; 129 696; 130 77; 131 116; 133 320; 
 134 44; 135 72; 137 28; 142 44; 143 66; 
 145 33; 150 17; 151 28; 153 17; 155 61; 
 156 17; 157 33; 159 17; 161 28; 163 17; 
 169 50; 170 17; 171 17; 175 17; 177 17; 
 181 33; 183 33; 189 138; 190 28; 191 243; 
 192 44; 193 61; 195 39; 196 17; 203 17; 
 204 1000; 205 204; 206 83; 207 83; 208 17; 
 209 17; 211 204; 212 39; 213 28; 217 309; 
 218 55; 219 28; 221 22; 225 55; 226 17; 
 227 55; 231 22; 242 33; 243 61; 244 22; 
 245 17; 253 22; 269 28; 270 33; 271 88; 
 272 17; 273 17; 283 22; 284 17; 285 28; 
 298 50; 299 569; 300 149; 301 83; 302 17; 
 305 17; 313 17; 314 33; 315 149; 316 39; 
 317 33; 345 44; 346 22; 356 28; 357 160; 
 358 50; 359 22; 361 17; 369 28; 370 88; 
 371 33; 372 17; 373 17; 386 116; 387 475; 
 388 188; 389 105; 390 22; 

Name: M000000_A239004-101-xxx_NA_836073,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 836073,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A239004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A239004-101-xxx_
Synon: MST SEL MASS: 351|361|204|117|233
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1fe26dab-0a89-4d11-88be-cbfb5b3a6c50.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2079
Num Peaks: 43
 72 40; 101 90; 103 128; 116 70; 117 328; 
 118 40; 119 20; 126 20; 129 90; 133 30; 
 135 20; 143 50; 144 10; 145 20; 155 20; 
 158 10; 161 20; 176 20; 189 40; 191 108; 
 204 1000; 205 188; 206 128; 217 228; 218 50; 
 219 20; 229 10; 231 20; 233 40; 258 10; 
 271 10; 290 20; 291 20; 305 20; 319 20; 
 331 10; 341 20; 351 60; 352 20; 361 80; 
 362 20; 363 10; 500 10; 

Name: M000000_A239005-101-xxx_NA_837190,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 837190,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A239005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A239005-101-xxx_
Synon: MST SEL MASS: 331|421|259|262|191
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4e449c39-c3c9-4d19-9548-dc53f931e966.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2080
Num Peaks: 35
 70 302; 77 201; 79 950; 83 201; 84 201; 
 89 201; 100 251; 103 899; 117 352; 129 352; 
 131 201; 133 352; 152 151; 155 151; 169 101; 
 189 151; 191 598; 204 698; 205 402; 206 201; 
 207 101; 217 1000; 218 201; 219 101; 221 151; 
 262 302; 299 101; 305 151; 307 302; 319 251; 
 331 251; 332 101; 342 101; 387 101; 421 101; 

Name: M000000_A239008-101-xxx_NA_837697,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 837697,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A239008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A239008-101-xxx_
Synon: MST SEL MASS: 375|292|305|204|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e3b2f239-3b00-44a1-b7f5-245b7a06e028.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2081
Num Peaks: 37
 101 100; 103 497; 116 55; 117 89; 129 265; 
 131 123; 133 134; 143 112; 169 113; 189 89; 
 191 146; 204 866; 205 190; 206 78; 217 1000; 
 218 201; 219 221; 220 45; 221 45; 233 112; 
 245 45; 257 45; 275 67; 292 309; 293 78; 
 294 45; 305 212; 306 55; 307 22; 331 34; 
 333 45; 337 45; 363 67; 375 167; 376 55; 
 451 67; 452 22; 

Name: M000000_A239011-101-xxx_NA_839115,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 839115,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A239011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A239011-101-xxx_
Synon: MST SEL MASS: 329|318|257|241|305
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/061482ea-7cfa-4296-b75a-e47db28a6478.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2082
Num Peaks: 43
 114 84; 129 167; 131 63; 133 105; 143 63; 
 163 84; 174 84; 191 247; 192 42; 204 310; 
 217 498; 218 126; 219 105; 221 84; 230 63; 
 241 707; 242 105; 243 105; 246 105; 255 63; 
 257 435; 258 105; 292 84; 305 146; 306 63; 
 318 1000; 319 247; 320 126; 329 540; 330 126; 
 331 188; 332 105; 333 42; 342 42; 343 84; 
 345 42; 371 42; 375 42; 384 42; 412 42; 
 419 63; 432 42; 433 84; 

Name: M000771_A239012-101-xxx_NA_802931,06_TRUE_MDN35_FAME_Glucose-6-phosphate, 2-amino-2-deoxy- (6TMS)
Synon: MST N: Glucose-6-phosphate, 2-amino-2-deoxy- (6TMS)
Synon: RI: 802931,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A239012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A239012-101-xxx_
Synon: MST SEL MASS: 203|387|299|129|450
Synon: METB: M000771_L-_rare
Synon: METB N: (2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl dihydrogen phosphate
Synon: METB N: 2-amino-2-deoxy-aldehydo-D-glucose 6-(dihydrogen phosphate)
Synon: METB N: 2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)
Synon: METB N: aldehydo-D-glucosamine 6-phosphate
Synon: METB N: D-glucosamine-6-phosphate
Synon: METB N: Glucose-6-phosphate, 2-amino-2-deoxy-
Synon: METB InChI: InChI=1S/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/t3-,4?,5+,6+/m0/s1
Synon: METB InChIKey: AEJSSXDYDSUOOZ-UQIFEBIISA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine, phopshate)
Synon: METB: M000771_D-_preferred
Synon: METB N: (2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl dihydrogen phosphate
Synon: METB N: 2-amino-2-deoxy-aldehydo-D-glucose 6-(dihydrogen phosphate)
Synon: METB N: 2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)
Synon: METB N: aldehydo-D-glucosamine 6-phosphate
Synon: METB N: D-glucosamine-6-phosphate
Synon: METB N: Glucose-6-phosphate, 2-amino-2-deoxy-
Synon: METB InChI: InChI=1S/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
Synon: METB InChIKey: AEJSSXDYDSUOOZ-SLPGGIOYSA-N
Synon: METB CLASS: Sugar (Hexose, aldose, amine, phopshate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/645f4267-69f0-478d-8d0a-67ba6f85f789.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H62NO8PSi6
MW: 692,238
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2083
Num Peaks: 246
 70 6; 71 5; 76 10; 77 13; 80 17; 
 81 11; 82 3; 83 4; 84 6; 85 8; 
 86 7; 87 6; 88 2; 89 8; 96 3; 
 97 4; 98 5; 99 10; 100 82; 101 29; 
 102 23; 103 59; 104 6; 105 4; 108 7; 
 109 2; 110 2; 111 6; 112 9; 113 31; 
 114 10; 115 26; 116 15; 117 23; 118 4; 
 119 8; 121 3; 124 2; 125 3; 126 7; 
 127 31; 128 45; 129 295; 130 59; 131 62; 
 132 17; 133 72; 134 10; 135 14; 136 2; 
 137 3; 138 2; 139 2; 140 7; 141 7; 
 142 33; 143 18; 144 15; 145 10; 146 15; 
 150 3; 151 7; 152 18; 153 5; 154 11; 
 155 6; 156 19; 157 11; 158 6; 159 8; 
 160 2; 161 2; 162 12; 163 4; 164 2; 
 165 2; 166 2; 167 2; 168 18; 169 14; 
 170 10; 171 8; 172 22; 173 9; 174 6; 
 175 2; 176 2; 177 2; 179 2; 180 18; 
 181 9; 182 12; 183 5; 184 4; 185 2; 
 186 2; 187 7; 188 36; 189 19; 190 11; 
 191 24; 192 4; 193 10; 194 2; 195 11; 
 196 4; 197 6; 198 9; 199 2; 200 11; 
 201 4; 203 1000; 204 212; 205 90; 206 13; 
 207 20; 208 4; 209 4; 210 2; 211 63; 
 212 10; 213 7; 214 7; 215 7; 216 70; 
 217 39; 218 41; 219 10; 220 4; 221 5; 
 222 2; 225 18; 226 10; 227 15; 228 16; 
 229 7; 230 13; 231 19; 232 15; 233 4; 
 234 2; 240 25; 241 23; 242 16; 243 13; 
 244 9; 245 11; 246 4; 247 3; 248 1; 
 253 6; 254 22; 255 7; 256 5; 257 2; 
 258 5; 259 6; 260 2; 267 1; 268 3; 
 269 29; 270 43; 271 13; 272 25; 273 5; 
 274 5; 275 1; 283 8; 284 2; 285 13; 
 286 4; 287 4; 288 3; 289 1; 290 4; 
 291 2; 292 1; 297 1; 298 3; 299 200; 
 300 49; 301 26; 302 6; 303 2; 304 58; 
 305 22; 306 9; 307 3; 313 4; 314 13; 
 315 123; 316 34; 317 20; 318 5; 319 2; 
 328 2; 330 2; 331 3; 332 2; 341 2; 
 342 2; 343 1; 344 19; 345 7; 346 4; 
 347 1; 357 7; 358 4; 359 4; 360 18; 
 361 6; 362 8; 363 2; 369 11; 370 8; 
 371 4; 372 2; 373 8; 374 2; 375 2; 
 377 60; 378 19; 379 9; 380 2; 383 3; 
 384 1; 385 2; 386 9; 387 311; 388 105; 
 389 67; 390 17; 391 5; 392 1; 417 4; 
 418 2; 434 1; 449 2; 450 5; 451 2; 
 461 2; 471 2; 473 2; 483 1; 496 4; 
 497 2; 

Name: M000839_A239013-101-xxx_NA_839679,75_PRED_MDN35_FAME_Tryptophan, N-acetyl- (3TMS)
Synon: MST N: Tryptophan, N-acetyl- (3TMS)
Synon: RI: 839679,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A239013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A239013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000839_L-_preferred
Synon: METB N: (S)-2-Acetylamino-3-(1H-indol-3-yl)-propionic acid
Synon: METB N: 2-Acetylamino-3-(1H-indol-3-yl)-propionic acid
Synon: METB N: N-Acetyl-L-Tryptophan
Synon: METB N: Tryptophan, N-(acetyl)-, D-
Synon: METB N: Tryptophan, N-(acetyl)-, L-
Synon: METB N: Tryptophan, N-acetyl-
Synon: METB CAS: 1218-34-4
Synon: METB KEGG: C03137
Synon: METB InChI: InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1
Synon: METB InChIKey: DZTHIGRZJZPRDV-LBPRGKRZSA-N
Synon: METB CLASS: Conjugate (Acetyl, Amino acid)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f81df3c0-cdaf-4f7e-b307-2ad2e982fe0d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H38N2O3Si3
MW: 462,806
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2084
Num Peaks: 309
 70 10; 71 7; 72 28; 76 20; 77 20; 
 78 4; 79 3; 80 1; 81 1; 82 13; 
 83 3; 84 9; 85 4; 86 5; 87 5; 
 88 3; 89 6; 90 2; 91 3; 92 1; 
 93 2; 94 1; 95 1; 96 0; 97 0; 
 98 2; 99 2; 100 37; 101 14; 102 22; 
 103 13; 104 3; 105 6; 106 1; 107 1; 
 108 0; 109 0; 110 0; 111 0; 112 1; 
 113 4; 114 10; 115 24; 116 18; 117 13; 
 118 3; 119 6; 120 1; 121 1; 122 0; 
 123 0; 124 0; 125 0; 126 1; 127 3; 
 128 9; 129 34; 130 36; 131 19; 132 10; 
 133 20; 134 5; 135 2; 136 0; 137 0; 
 138 0; 139 0; 140 3; 141 3; 142 12; 
 143 9; 144 6; 145 16; 146 6; 150 2; 
 151 1; 152 0; 153 1; 154 4; 155 2; 
 156 11; 157 4; 158 4; 159 3; 160 6; 
 161 2; 162 1; 163 1; 164 0; 165 0; 
 166 0; 167 1; 168 2; 169 4; 170 12; 
 171 5; 172 7; 173 3; 174 5; 175 3; 
 176 1; 177 0; 178 0; 179 0; 180 0; 
 181 1; 182 3; 183 10; 184 7; 185 3; 
 186 10; 187 4; 188 4; 189 2; 190 2; 
 191 1; 192 0; 193 0; 194 0; 195 0; 
 196 1; 197 1; 198 4; 199 3; 200 33; 
 201 9; 202 1000; 203 198; 204 54; 205 7; 
 206 1; 207 1; 208 0; 209 0; 210 0; 
 211 0; 212 1; 213 3; 214 6; 215 8; 
 216 5; 217 1; 218 36; 219 8; 220 3; 
 221 2; 222 1; 223 0; 224 0; 225 0; 
 226 1; 227 1; 228 2; 229 6; 230 8; 
 231 3; 232 2; 233 0; 234 0; 235 0; 
 236 0; 237 0; 238 0; 239 1; 240 1; 
 241 1; 242 4; 243 2; 244 1; 245 4; 
 246 3; 247 1; 248 1; 249 0; 250 0; 
 251 0; 253 0; 254 0; 255 4; 256 2; 
 257 1; 258 3; 259 1; 260 9; 261 2; 
 262 1; 263 0; 264 0; 267 0; 268 0; 
 269 0; 270 0; 271 0; 272 7; 273 2; 
 274 1; 275 0; 276 0; 277 0; 278 0; 
 281 0; 282 0; 283 0; 284 0; 285 0; 
 286 0; 287 0; 288 1; 289 0; 290 1; 
 291 0; 292 0; 293 0; 295 0; 299 0; 
 300 0; 301 0; 302 1; 303 1; 304 2; 
 305 1; 306 0; 307 0; 308 0; 312 0; 
 313 0; 314 0; 315 0; 316 3; 317 1; 
 318 9; 319 3; 320 1; 321 0; 322 0; 
 323 0; 324 0; 325 0; 326 0; 327 0; 
 328 0; 329 1; 330 1; 331 24; 332 8; 
 333 35; 334 12; 335 5; 336 1; 337 0; 
 338 0; 340 0; 343 0; 344 0; 345 1; 
 346 0; 347 0; 348 0; 352 0; 353 0; 
 354 0; 355 0; 356 0; 357 0; 358 0; 
 369 0; 370 0; 371 0; 372 0; 373 0; 
 374 0; 375 0; 377 0; 378 0; 379 0; 
 380 0; 381 0; 383 0; 385 0; 386 0; 
 387 0; 388 0; 389 0; 390 0; 391 0; 
 400 0; 403 0; 404 0; 405 0; 406 0; 
 416 0; 418 0; 419 1; 420 0; 421 0; 
 422 0; 446 0; 447 3; 448 2; 449 1; 
 450 0; 461 1; 462 7; 463 4; 464 2; 
 465 0; 466 0; 535 0; 552 0; 

Name: M000000_A240002-101-xxx_NA_837225,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 837225,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A240002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A240002-101-xxx_
Synon: MST SEL MASS: 331|421|259|262|191
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cccbb923-50f8-4f16-ac61-65800c184c47.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2088
Num Peaks: 26
 89 225; 103 1000; 104 80; 117 288; 129 190; 
 131 115; 133 331; 169 83; 172 133; 189 111; 
 191 505; 192 111; 204 317; 205 327; 207 77; 
 217 769; 221 80; 259 125; 262 164; 305 96; 
 307 233; 308 71; 319 204; 331 224; 332 99; 
 421 85; 

Name: M000558_A240003-101-xxx_NA_815813,56_PRED_MDN35_FAME_Tetracosane, n-
Synon: MST N: Tetracosane, n-
Synon: RI: 815813,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A240003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A240003-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|338
Synon: METB: M000558_n-_preferred
Synon: METB N: CH3-[CH2]22-CH3
Synon: METB N: n-tetracosane
Synon: METB N: tetracosane
Synon: METB N: Tetracosane
Synon: METB N: Tetracosane, n-
Synon: METB CAS: 646-31-1
Synon: METB InChI: InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
Synon: METB InChIKey: POOSGDOYLQNASK-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d6dc3433-4614-4059-915a-3ab613790f25.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H50
MW: 338,655
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2089
Num Peaks: 72
 85 1000; 86 60; 87 2; 91 2; 93 1; 
 94 1; 95 11; 96 38; 97 167; 98 72; 
 99 307; 100 24; 101 1; 105 1; 107 1; 
 109 4; 110 20; 111 80; 112 51; 113 183; 
 114 17; 115 1; 123 2; 124 12; 125 39; 
 126 37; 127 119; 128 12; 129 1; 137 1; 
 138 6; 139 15; 140 27; 141 79; 142 9; 
 152 4; 153 7; 154 20; 155 52; 156 6; 
 166 2; 167 4; 168 15; 169 36; 170 5; 
 180 1; 181 2; 182 11; 183 24; 184 3; 
 195 1; 196 8; 197 17; 198 2; 210 6; 
 211 12; 212 2; 224 4; 225 9; 226 1; 
 238 3; 239 7; 240 1; 252 2; 253 5; 
 254 1; 266 1; 267 4; 280 1; 281 3; 
 295 1; 338 3; 

Name: M000000_A240004-101-xxx_NA_838474,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 838474,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A240004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A240004-101-xxx_
Synon: MST SEL MASS: 202|361|169|271|229
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/47f9e47c-c33a-4a7b-a21d-5ea09ffa10ae.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2090
Num Peaks: 284
 70 5; 71 14; 76 24; 77 15; 78 5; 
 80 149; 81 58; 82 7; 83 12; 84 5; 
 85 27; 86 20; 87 33; 88 5; 89 82; 
 90 9; 91 19; 92 2; 93 3; 94 3; 
 95 3; 96 4; 97 13; 98 8; 99 24; 
 100 10; 101 46; 103 595; 104 54; 105 31; 
 106 5; 107 4; 108 1; 109 26; 110 3; 
 111 16; 112 15; 113 33; 114 9; 115 25; 
 116 21; 117 211; 118 22; 119 38; 120 4; 
 121 3; 122 1; 123 1; 124 4; 125 4; 
 126 4; 127 13; 129 463; 130 55; 131 102; 
 132 17; 133 137; 134 18; 135 19; 136 2; 
 137 2; 138 2; 139 17; 140 4; 141 16; 
 142 10; 143 66; 144 8; 145 30; 150 11; 
 151 7; 152 6; 153 18; 154 38; 155 70; 
 156 13; 157 102; 158 14; 159 17; 160 3; 
 161 21; 162 3; 163 22; 164 3; 165 3; 
 166 1; 167 3; 169 547; 170 147; 171 50; 
 172 10; 173 12; 174 3; 175 12; 176 5; 
 177 12; 178 2; 179 2; 181 12; 182 2; 
 183 23; 184 4; 185 12; 186 13; 187 9; 
 188 45; 189 158; 190 28; 191 250; 192 41; 
 193 22; 194 3; 195 1; 197 2; 198 1; 
 199 14; 200 2; 202 336; 203 126; 204 127; 
 205 167; 206 35; 207 24; 208 4; 209 2; 
 211 2; 212 1; 213 5; 214 2; 215 14; 
 217 795; 218 171; 219 81; 220 17; 221 26; 
 222 6; 223 4; 224 1; 225 1; 227 22; 
 228 3; 229 117; 230 36; 231 106; 232 25; 
 233 20; 234 4; 235 3; 236 7; 237 2; 
 238 1; 239 3; 240 1; 241 37; 243 363; 
 244 81; 245 89; 246 18; 247 27; 248 6; 
 249 9; 250 2; 251 1; 255 9; 256 3; 
 257 19; 258 4; 259 24; 260 8; 261 8; 
 262 3; 263 2; 264 1; 265 6; 266 2; 
 267 1; 269 1; 271 363; 272 82; 273 41; 
 274 9; 275 16; 276 4; 277 8; 278 4; 
 279 5; 280 2; 281 1; 284 1; 287 4; 
 288 1; 289 6; 291 28; 292 7; 293 7; 
 294 3; 295 1; 303 11; 304 4; 305 39; 
 306 12; 307 9; 308 2; 309 1; 314 1; 
 315 1; 317 12; 318 5; 319 144; 320 38; 
 321 22; 322 5; 323 2; 324 1; 331 107; 
 332 32; 333 18; 334 5; 335 5; 336 1; 
 337 1; 342 1; 343 2; 345 18; 346 5; 
 347 6; 348 2; 349 2; 350 1; 351 2; 
 352 1; 359 2; 361 1000; 362 436; 363 205; 
 364 44; 365 11; 366 2; 367 1; 370 1; 
 377 6; 378 2; 379 3; 380 1; 384 3; 
 385 1; 386 1; 392 1; 393 3; 394 1; 
 395 1; 405 2; 406 1; 407 1; 416 1; 
 418 1; 420 1; 421 1; 422 1; 432 1; 
 433 1; 435 13; 436 5; 437 3; 438 1; 
 450 10; 451 9; 452 4; 453 2; 454 1; 
 458 1; 467 1; 474 6; 475 2; 476 1; 
 482 2; 483 1; 484 1; 548 3; 549 1; 
 550 1; 564 3; 565 1; 566 1; 

Name: M000720_A240005-101-xxx_NA_842770,25_PRED_MDN35_FAME_Xylobiose, D- (1MEOX) (6TMS) MP1
Synon: MST N: Xylobiose, D- (1MEOX) (6TMS) MP1
Synon: RI: 842770,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A240005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A240005-101-xxx_
Synon: MST SEL MASS: 259|349|378|160|583
Synon: METB: M000720_D-_preferred
Synon: METB N: 1-beta-D-Xylopyranosyl-4-D-xylose
Synon: METB N: beta-D-Xylp-1,4-D-Xyl
Synon: METB N: Xylobiose
Synon: METB CAS: 6860-47-5
Synon: METB KEGG: C01630
Synon: METB InChI: InChI=1S/C10H18O9/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h1,4-10,12-17H,2-3H2/t4-,5+,6+,7+,8-,9+,10-/m0/s1
Synon: METB InChIKey: SQNRKWHRVIAKLP-RSZZQXBVSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000720_DL-_correct
Synon: METB N: 1-beta-D-Xylopyranosyl-4-D-xylose
Synon: METB N: beta-D-Xylp-1,4-D-Xyl
Synon: METB N: Xylobiose
Synon: METB InChI: InChI=1S/C10H18O9/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h1,4-10,12-17H,2-3H2
Synon: METB InChIKey: SQNRKWHRVIAKLP-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/718c0c04-8859-4fd3-ae42-a402d7e5433b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C29H69NO9Si6
MW: 744,373
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2091
Num Peaks: 191
 70 20; 71 16; 72 55; 76 20; 77 12; 
 81 12; 82 16; 83 8; 84 12; 85 24; 
 86 16; 87 20; 88 8; 89 193; 90 16; 
 91 12; 94 8; 95 4; 96 4; 97 157; 
 98 16; 99 31; 100 67; 101 213; 102 63; 
 103 965; 104 94; 105 126; 106 8; 107 4; 
 109 4; 110 4; 111 16; 112 8; 113 39; 
 114 43; 115 134; 116 126; 117 228; 118 24; 
 119 31; 120 4; 125 4; 126 12; 127 59; 
 128 28; 129 626; 130 102; 131 142; 132 28; 
 133 307; 134 39; 135 24; 140 12; 141 39; 
 142 39; 143 122; 144 20; 145 51; 146 8; 
 150 16; 151 8; 152 4; 153 12; 154 4; 
 155 12; 156 16; 157 169; 158 35; 159 28; 
 160 173; 161 83; 162 16; 163 47; 164 4; 
 165 4; 167 4; 168 51; 169 165; 170 28; 
 171 24; 172 12; 173 35; 174 35; 175 31; 
 176 4; 177 12; 183 8; 184 12; 185 8; 
 186 8; 187 12; 188 4; 189 169; 190 35; 
 191 110; 192 16; 193 8; 195 4; 198 24; 
 199 8; 200 8; 201 8; 202 4; 203 59; 
 204 917; 205 220; 206 87; 207 24; 208 4; 
 211 4; 214 4; 215 51; 216 35; 217 583; 
 218 138; 219 79; 220 12; 221 28; 222 4; 
 223 4; 228 8; 229 28; 230 24; 231 55; 
 232 20; 233 31; 234 12; 235 4; 240 8; 
 241 4; 242 16; 243 83; 244 28; 245 12; 
 246 8; 247 4; 248 4; 256 31; 257 31; 
 258 16; 259 1000; 260 232; 261 102; 262 20; 
 263 12; 272 4; 275 4; 279 4; 285 4; 
 288 24; 289 8; 290 4; 291 8; 292 4; 
 305 16; 306 4; 307 28; 308 8; 309 4; 
 313 4; 319 28; 320 12; 321 4; 331 4; 
 333 8; 346 8; 347 8; 348 24; 349 232; 
 350 75; 351 35; 352 8; 362 4; 377 8; 
 378 106; 379 35; 380 16; 381 4; 403 4; 
 437 39; 438 16; 439 8; 493 12; 494 4; 
 495 4; 496 16; 497 8; 583 16; 584 8; 
 585 4; 

Name: M000870_A240010-101-xxx_NA_841713,12_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 841713,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A240010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A240010-101-xxx_
Synon: MST SEL MASS: 221|295|341|369|207
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/00a1ca4a-36c8-4dd3-a6c5-86ce69e5cc2d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2092
Num Peaks: 76
 72 5; 85 8; 87 15; 96 5; 103 18; 
 115 3; 117 23; 119 5; 131 39; 132 5; 
 133 44; 134 3; 145 23; 150 3; 191 28; 
 192 3; 193 10; 205 31; 206 8; 207 309; 
 208 64; 209 36; 210 3; 219 3; 221 1000; 
 222 235; 223 126; 224 18; 225 3; 249 8; 
 250 3; 251 8; 265 34; 266 8; 267 54; 
 268 10; 269 3; 279 18; 280 8; 281 219; 
 282 59; 283 36; 284 3; 294 3; 295 369; 
 296 113; 297 64; 298 10; 299 3; 325 15; 
 326 5; 327 18; 328 5; 339 5; 340 3; 
 341 44; 342 10; 343 5; 353 3; 354 3; 
 355 62; 356 18; 357 10; 358 3; 368 3; 
 369 165; 370 64; 371 41; 372 10; 399 3; 
 401 10; 415 3; 429 8; 430 3; 443 8; 
 461 3; 

Name: M001170_A240012-101-xxx_NA_909113,56_TRUE_MDN35_FAME_Senecionine
Synon: MST N: Senecionine
Synon: RI: 909113,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A240012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A240012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001170_NA_correct
Synon: METB N: B000995
Synon: METB N: Senecionine
Synon: METB CAS: 130-01-8
Synon: METB KEGG: C06176
Synon: METB InChI: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14+,15+,18+/m0/s1
Synon: METB InChIKey: HKODIGSRFALUTA-RCDLFFMESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c3da0e44-7484-4a51-983e-656b8fc1b2fc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H25NO5
MW: 335,396
CAS#: 130-01-8
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2093
Num Peaks: 148
 70 8; 71 50; 72 33; 76 10; 77 167; 
 78 108; 79 207; 80 607; 81 276; 82 101; 
 83 58; 84 8; 85 9; 86 5; 89 39; 
 90 40; 91 131; 92 125; 93 848; 94 1000; 
 95 458; 96 52; 97 15; 98 4; 99 7; 
 100 1; 101 5; 102 2; 103 23; 104 79; 
 105 33; 106 184; 107 86; 108 184; 109 244; 
 110 35; 111 24; 112 3; 113 2; 114 1; 
 115 2; 116 7; 117 91; 118 229; 119 602; 
 120 798; 121 389; 122 116; 123 24; 124 19; 
 125 25; 126 6; 127 5; 128 2; 130 2; 
 132 7; 133 5; 134 19; 135 16; 136 745; 
 137 158; 138 270; 139 78; 140 13; 141 4; 
 142 1; 144 2; 145 1; 146 7; 150 2; 
 151 4; 152 30; 153 37; 154 7; 155 4; 
 156 0; 158 1; 159 0; 160 4; 161 3; 
 162 6; 163 4; 164 8; 165 27; 166 6; 
 171 1; 172 2; 173 1; 174 7; 175 2; 
 176 8; 177 1; 178 23; 179 3; 180 1; 
 181 1; 184 0; 186 0; 187 0; 188 1; 
 190 6; 191 2; 192 5; 193 1; 196 0; 
 197 0; 200 1; 202 8; 203 2; 204 3; 
 205 1; 206 1; 207 1; 208 0; 209 5; 
 210 0; 211 4; 212 0; 214 0; 216 0; 
 217 0; 218 20; 219 5; 220 116; 221 17; 
 222 1; 230 1; 231 0; 232 1; 234 1; 
 235 1; 236 1; 246 47; 247 12; 248 21; 
 249 3; 262 2; 263 0; 264 1; 282 0; 
 290 3; 291 4; 292 1; 320 0; 321 0; 
 333 0; 335 12; 336 2; 

Name: M000000_A241001-101-xxx_NA_840261,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 840261,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A241001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A241001-101-xxx_
Synon: MST SEL MASS: 331|421|259|262|191
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/436899a7-3057-436c-b043-bd27383f471d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2094
Num Peaks: 85
 70 15; 72 66; 81 27; 82 12; 84 66; 
 89 174; 97 104; 100 54; 102 12; 103 1000; 
 104 81; 105 31; 110 12; 111 15; 114 27; 
 117 270; 118 35; 127 31; 129 112; 130 23; 
 131 50; 132 12; 133 313; 134 23; 142 19; 
 143 42; 150 12; 157 62; 158 8; 163 15; 
 169 50; 170 4; 172 100; 173 31; 175 12; 
 176 12; 177 8; 188 15; 189 58; 190 23; 
 191 309; 192 39; 193 23; 201 8; 202 12; 
 205 208; 206 31; 216 23; 217 405; 218 97; 
 219 31; 229 23; 230 19; 231 19; 235 12; 
 243 12; 256 8; 259 93; 260 27; 261 8; 
 262 27; 277 15; 289 4; 302 15; 304 8; 
 305 42; 306 15; 307 100; 308 35; 318 8; 
 319 73; 320 12; 331 85; 332 46; 333 27; 
 334 27; 344 15; 409 12; 414 4; 421 35; 
 422 15; 423 8; 433 4; 542 8; 588 4; 

Name: M000661_A241002-101-xxx_NA_791615,31_TRUE_MDN35_FAME_Cystine (4TMS)
Synon: MST N: Cystine (4TMS)
Synon: RI: 791615,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A241002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A241002-101-xxx_
Synon: MST SEL MASS: 218|146|266|411|100
Synon: METB: M000661_L-_preferred
Synon: METB N: (2R,2'R)-3,3'-disulfanediylbis(2-aminopropanoic acid)
Synon: METB N: (R-(R*,R*))-3,3'-Dithiobis(2-aminopropanoic acid)
Synon: METB N: (R,R)-3,3'-dithiobis(2-aminopropanoic acid)
Synon: METB N: (R,R)-3,3'-Dithiobis(2-aminopropionicacid)
Synon: METB N: 3,3'-disulfanediylbis(2-aminopropanoic acid)
Synon: METB N: 3,3'-dithiobis(2-aminopropanoic acid)
Synon: METB N: 3,3'-Dithiobis-L-alanine
Synon: METB N: alpha-Diamino-beta-dithiolactic acid
Synon: METB N: beta,beta'-diamino-beta,beta'-dicarboxydiethyl disulfide
Synon: METB N: beta,beta'-dithiodialanine
Synon: METB N: bis(beta-amino-beta-carboxyethyl) disulfide
Synon: METB N: cistina
Synon: METB N: Cystin
Synon: METB N: cystine
Synon: METB N: Cystine
Synon: METB N: Cystine, DL-
Synon: METB N: Cystine, L-
Synon: METB N: Dicysteine
Synon: METB N: L-alpha-Diamino-beta-dithiolactic acid
Synon: METB N: L-cystine
Synon: METB N: L-Cystine
Synon: METB N: L-Dicysteine
Synon: METB N: oxidized L-cysteine
Synon: METB N: Zystin
Synon: METB CAS: 56-89-3
Synon: METB KEGG: C00491
Synon: METB InChI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
Synon: METB InChIKey: LEVWYRKDKASIDU-IMJSIDKUSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000661_DL-_correct
Synon: METB N: (2R,2'R)-3,3'-disulfanediylbis(2-aminopropanoic acid)
Synon: METB N: (R-(R*,R*))-3,3'-Dithiobis(2-aminopropanoic acid)
Synon: METB N: (R,R)-3,3'-dithiobis(2-aminopropanoic acid)
Synon: METB N: (R,R)-3,3'-Dithiobis(2-aminopropionicacid)
Synon: METB N: 3,3'-disulfanediylbis(2-aminopropanoic acid)
Synon: METB N: 3,3'-dithiobis(2-aminopropanoic acid)
Synon: METB N: 3,3'-Dithiobis-L-alanine
Synon: METB N: alpha-Diamino-beta-dithiolactic acid
Synon: METB N: beta,beta'-diamino-beta,beta'-dicarboxydiethyl disulfide
Synon: METB N: beta,beta'-dithiodialanine
Synon: METB N: bis(beta-amino-beta-carboxyethyl) disulfide
Synon: METB N: cistina
Synon: METB N: Cystin
Synon: METB N: cystine
Synon: METB N: Cystine
Synon: METB N: Cystine, DL-
Synon: METB N: Cystine, L-
Synon: METB N: Dicysteine
Synon: METB N: L-alpha-Diamino-beta-dithiolactic acid
Synon: METB N: L-cystine
Synon: METB N: L-Cystine
Synon: METB N: L-Dicysteine
Synon: METB N: oxidized L-cysteine
Synon: METB N: Zystin
Synon: METB CAS: 923-32-0
Synon: METB KEGG: C00491
Synon: METB InChI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
Synon: METB InChIKey: LEVWYRKDKASIDU-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/715f4a0d-fbb3-4cb4-9d24-3d55bcd29e7b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H44N2O4S2Si4
MW: 529,028
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2095
Num Peaks: 137
 70 67; 71 13; 72 77; 76 34; 77 31; 
 82 4; 84 17; 85 11; 86 42; 87 16; 
 88 5; 89 11; 90 7; 91 16; 92 4; 
 93 6; 98 15; 99 9; 100 660; 101 91; 
 102 42; 103 40; 104 6; 105 13; 106 4; 
 107 2; 112 3; 113 6; 114 63; 115 199; 
 116 96; 117 38; 118 14; 119 7; 120 23; 
 121 3; 122 3; 128 11; 129 28; 130 45; 
 131 81; 132 131; 133 72; 134 20; 135 6; 
 142 4; 143 3; 144 26; 145 11; 146 908; 
 150 14; 151 4; 152 2; 158 8; 159 9; 
 160 16; 161 7; 162 3; 163 11; 164 3; 
 165 2; 172 23; 173 7; 174 22; 175 5; 
 176 5; 178 67; 179 16; 180 12; 181 3; 
 188 43; 189 8; 190 9; 191 3; 192 2; 
 194 3; 198 5; 200 4; 202 8; 203 25; 
 204 11; 205 4; 206 2; 216 67; 217 21; 
 218 1000; 219 218; 220 137; 221 28; 222 12; 
 223 4; 231 4; 232 115; 233 30; 234 13; 
 235 4; 236 3; 246 3; 248 9; 249 20; 
 250 12; 251 4; 252 3; 260 16; 261 5; 
 262 6; 263 5; 264 103; 265 61; 266 218; 
 267 45; 268 30; 269 6; 270 2; 288 25; 
 289 17; 290 7; 291 10; 292 6; 294 3; 
 296 26; 297 80; 298 22; 299 16; 321 2; 
 322 9; 323 3; 338 14; 339 5; 340 5; 
 341 3; 410 10; 411 115; 412 47; 413 28; 
 414 9; 415 5; 

Name: M000000_A241003-101-xxx_NA_837100,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 837100,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A241003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A241003-101-xxx_
Synon: MST SEL MASS: 91|209|204|217|233
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/df12bb2c-6df9-4f88-8c40-14344811143c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2096
Num Peaks: 77
 72 5; 77 4; 81 4; 87 3; 89 17; 
 91 615; 92 49; 101 10; 103 114; 104 13; 
 105 8; 113 6; 115 4; 116 12; 117 44; 
 118 4; 129 78; 130 8; 131 18; 133 31; 
 134 5; 135 10; 143 12; 145 6; 155 5; 
 157 7; 161 4; 163 5; 165 3; 169 14; 
 173 20; 175 4; 177 4; 189 53; 190 10; 
 191 49; 192 8; 193 22; 204 1000; 205 190; 
 206 85; 207 12; 209 205; 210 32; 211 10; 
 215 3; 217 217; 218 56; 219 27; 220 6; 
 221 6; 222 4; 229 3; 231 19; 232 4; 
 233 32; 234 7; 235 3; 243 13; 244 3; 
 245 5; 257 4; 259 6; 263 6; 271 4; 
 291 7; 305 13; 306 4; 317 5; 319 6; 
 331 13; 332 6; 345 3; 347 3; 361 4; 
 363 3; 453 5; 

Name: M000000_A241004-101-xxx_NA_848106,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 848106,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A241004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A241004-101-xxx_
Synon: MST SEL MASS: 239|357|372|173|255
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1ecaccff-1c40-402a-aa94-29bb18b3c576.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2097
Num Peaks: 21
 117 69; 131 75; 143 78; 144 35; 146 19; 
 157 23; 159 61; 171 52; 173 112; 174 16; 
 185 52; 186 20; 213 16; 239 1000; 240 166; 
 250 60; 255 79; 343 33; 357 75; 358 15; 
 372 71; 

Name: M000811_A241005-101-xxx_NA_851005,56_TRUE_MDN35_FAME_Resveratrol, cis- (3TMS)
Synon: MST N: Resveratrol, cis- (3TMS)
Synon: RI: 851005,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A241005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A241005-101-xxx_
Synon: MST SEL MASS: 444|429|207|165|133
Synon: METB: M000811_Z-_correct
Synon: METB N: (Z)-resveratrol
Synon: METB N: 5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
Synon: METB N: 5-[(Z)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol
Synon: METB N: cis-resveratrol
Synon: METB N: Resveratrol
Synon: METB N: Resveratrol, Z-
Synon: METB N: Stilbene, 3,4',5-trihydroxy-
Synon: METB KEGG: C03582
Synon: METB InChI: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1-
Synon: METB InChIKey: LUKBXSAWLPMMSZ-UPHRSURJSA-N
Synon: METB CLASS: Stilbene
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d97588f8-1ae5-41cf-a299-dc91a86d473c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H36O3Si3
MW: 444,787
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2098
Num Peaks: 101
 76 7; 77 5; 83 7; 85 5; 91 7; 
 99 7; 103 7; 105 7; 115 17; 117 9; 
 119 12; 129 5; 131 17; 133 62; 134 9; 
 135 12; 139 5; 141 7; 145 5; 151 10; 
 152 9; 153 5; 155 5; 161 5; 163 12; 
 164 9; 165 45; 166 7; 171 5; 175 7; 
 176 7; 177 9; 178 15; 179 26; 180 5; 
 181 7; 183 5; 185 7; 189 17; 190 7; 
 191 15; 192 7; 193 10; 195 7; 199 9; 
 200 5; 202 5; 203 5; 205 9; 207 79; 
 208 21; 209 9; 219 10; 221 9; 223 14; 
 233 5; 235 10; 236 5; 237 12; 239 7; 
 249 9; 251 12; 253 10; 263 7; 265 9; 
 266 5; 267 14; 279 9; 281 5; 283 5; 
 293 5; 295 5; 307 9; 309 5; 311 7; 
 323 21; 324 7; 325 7; 327 5; 339 19; 
 340 7; 341 29; 342 9; 343 9; 353 5; 
 354 14; 355 31; 356 19; 357 7; 371 19; 
 372 7; 427 5; 429 60; 430 22; 431 10; 
 443 154; 444 1000; 445 396; 446 172; 447 46; 
 448 10; 

Name: M000000_A241006-101-xxx_NA_559900,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 559900,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A241006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A241006-101-xxx_
Synon: MST SEL MASS: 218|570
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/61c4800b-2fe6-48e8-9083-0002e5005ce4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2099
Num Peaks: 330
 70 37; 76 16; 77 602; 78 148; 79 880; 
 80 120; 81 43; 83 33; 84 80; 86 44; 
 87 1; 88 6; 89 14; 90 7; 91 773; 
 92 216; 93 484; 94 109; 97 6; 98 20; 
 99 24; 101 22; 102 47; 103 93; 104 70; 
 105 591; 106 68; 107 115; 108 85; 110 15; 
 111 27; 112 23; 115 171; 116 47; 117 237; 
 118 58; 119 1000; 120 159; 121 505; 122 109; 
 124 4; 125 12; 127 30; 128 126; 129 212; 
 130 54; 131 242; 132 256; 133 170; 134 315; 
 140 10; 141 39; 142 47; 143 280; 144 60; 
 145 322; 146 58; 150 24; 151 4; 152 9; 
 153 4; 154 12; 155 17; 156 9; 157 140; 
 158 132; 159 130; 160 143; 161 221; 163 76; 
 166 7; 168 9; 169 14; 170 8; 171 34; 
 172 25; 173 16; 174 2; 175 52; 176 186; 
 177 142; 178 18; 179 7; 180 12; 185 145; 
 186 26; 187 129; 188 16; 189 57; 190 44; 
 191 13; 192 8; 193 49; 194 23; 195 9; 
 197 13; 199 12; 200 95; 201 36; 202 6; 
 203 237; 206 3; 207 11; 208 7; 210 5; 
 212 23; 216 0; 217 20; 218 331; 219 49; 
 223 4; 224 4; 225 5; 226 2; 227 4; 
 230 4; 231 4; 232 1; 235 0; 237 1; 
 239 0; 240 2; 242 7; 244 5; 246 1; 
 248 2; 251 0; 252 3; 254 5; 255 2; 
 259 1; 260 4; 262 1; 263 4; 265 4; 
 266 4; 267 6; 269 5; 270 0; 271 2; 
 272 1; 274 2; 275 3; 276 3; 278 4; 
 279 4; 281 0; 282 1; 284 0; 288 2; 
 289 6; 290 4; 293 1; 294 2; 296 1; 
 298 3; 299 5; 300 4; 301 5; 302 1; 
 303 5; 304 1; 306 1; 307 7; 308 4; 
 309 1; 310 6; 311 5; 312 1; 313 9; 
 314 4; 315 5; 316 2; 317 2; 319 13; 
 320 2; 322 0; 324 0; 325 1; 327 2; 
 329 2; 330 2; 332 0; 337 7; 339 3; 
 340 6; 341 0; 342 1; 347 2; 348 1; 
 352 7; 353 2; 355 1; 356 1; 357 4; 
 358 1; 359 0; 360 1; 361 6; 366 3; 
 367 0; 368 1; 369 2; 370 2; 371 2; 
 373 3; 374 5; 377 3; 379 6; 381 1; 
 383 4; 384 2; 387 6; 388 1; 390 1; 
 391 5; 394 6; 395 12; 396 0; 398 1; 
 400 3; 403 4; 405 2; 406 5; 408 2; 
 409 2; 410 1; 411 2; 412 4; 414 3; 
 415 2; 416 5; 417 3; 418 1; 419 2; 
 420 2; 421 1; 422 1; 423 6; 428 2; 
 429 0; 430 2; 431 0; 432 0; 434 1; 
 436 5; 438 2; 443 6; 446 2; 448 2; 
 451 2; 454 1; 457 5; 458 2; 459 3; 
 460 3; 461 2; 462 2; 464 3; 466 6; 
 467 1; 471 1; 473 0; 475 3; 477 7; 
 479 1; 482 5; 483 2; 485 2; 486 5; 
 488 1; 489 4; 491 1; 492 1; 493 6; 
 494 1; 497 8; 498 2; 500 2; 506 1; 
 507 5; 508 1; 510 2; 511 2; 512 0; 
 515 1; 516 2; 519 2; 520 0; 524 2; 
 526 1; 528 1; 529 5; 530 1; 531 1; 
 532 3; 534 2; 535 1; 539 3; 541 2; 
 544 1; 545 7; 550 6; 551 3; 552 2; 
 553 1; 554 6; 556 1; 559 5; 560 6; 
 562 2; 563 2; 564 1; 569 3; 570 1; 
 571 1; 573 3; 574 1; 575 2; 577 2; 
 578 4; 579 2; 581 1; 583 1; 584 1; 
 588 8; 589 6; 591 1; 594 2; 600 3; 

Name: M001071_A241008-101-xxx_NA_776979,44_TRUE_MDN35_FAME_Indole-2-carboxylic acid, 5-hydroxy- (3TMS)
Synon: MST N: Indole-2-carboxylic acid, 5-hydroxy- (3TMS)
Synon: RI: 776979,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A241008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A241008-101-xxx_
Synon: MST SEL MASS: 378|393|304|246|231
Synon: METB: M001071_NA_correct
Synon: METB N: Indole-2-carboxylic acid, 5-hydroxy-
Synon: METB InChI: InChI=1S/C9H7NO3/c11-6-1-2-7-5(3-6)4-8(10-7)9(12)13/h1-4,10-11H,(H,12,13)
Synon: METB InChIKey: BIMHWDJKNOMNLD-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/afc60c85-92ed-47de-a68f-cdc7c21a8dc9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H31NO3Si3
MW: 393,701
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2100
Num Peaks: 238
 70 50; 72 96; 76 65; 77 133; 78 28; 
 79 32; 80 14; 81 16; 82 7; 83 81; 
 84 107; 85 46; 86 26; 87 73; 88 39; 
 89 56; 90 14; 91 50; 92 14; 93 40; 
 94 39; 95 18; 96 10; 97 11; 98 7; 
 99 17; 100 19; 101 65; 102 104; 103 125; 
 104 31; 105 66; 106 17; 107 31; 108 17; 
 109 16; 110 7; 111 6; 113 15; 114 101; 
 115 120; 116 53; 117 96; 118 29; 119 76; 
 120 21; 121 20; 122 4; 123 8; 124 4; 
 125 3; 126 6; 127 24; 128 76; 129 77; 
 130 184; 131 199; 132 59; 133 202; 134 49; 
 135 37; 137 5; 138 9; 139 2; 140 16; 
 141 14; 142 31; 143 49; 144 69; 145 74; 
 146 52; 150 11; 151 6; 152 5; 153 7; 
 154 25; 155 7; 156 63; 157 29; 158 223; 
 159 58; 160 121; 161 65; 162 22; 163 12; 
 164 4; 165 6; 170 61; 171 24; 172 93; 
 173 39; 174 58; 175 25; 176 14; 177 15; 
 178 5; 179 12; 182 8; 184 41; 185 20; 
 186 92; 187 33; 188 101; 189 26; 190 25; 
 191 17; 192 8; 193 20; 194 5; 195 5; 
 196 3; 198 10; 199 6; 200 37; 201 15; 
 202 60; 203 37; 204 58; 205 19; 206 10; 
 207 11; 208 6; 209 5; 212 4; 213 3; 
 214 21; 215 16; 216 80; 217 28; 218 75; 
 219 26; 220 13; 221 7; 222 4; 223 2; 
 227 1; 228 12; 230 51; 231 117; 232 102; 
 233 28; 234 19; 235 6; 237 2; 241 1; 
 242 5; 243 2; 244 17; 245 14; 246 174; 
 247 45; 248 52; 249 13; 251 3; 254 1; 
 256 5; 257 2; 258 8; 259 3; 260 45; 
 262 20; 265 2; 266 1; 268 1; 270 2; 
 277 8; 279 2; 280 2; 282 1; 284 1; 
 285 1; 286 2; 288 10; 290 33; 291 8; 
 295 1; 296 1; 298 1; 299 0; 300 1; 
 301 1; 302 7; 313 1; 315 1; 316 2; 
 318 6; 325 1; 327 1; 329 1; 330 2; 
 331 2; 342 1; 344 3; 346 3; 347 2; 
 353 2; 354 1; 359 2; 360 2; 361 2; 
 362 3; 363 3; 364 3; 365 2; 370 0; 
 371 1; 373 1; 374 3; 375 5; 376 20; 
 377 78; 378 1000; 379 371; 380 184; 381 46; 
 382 13; 383 2; 385 1; 389 1; 390 1; 
 392 30; 393 145; 394 51; 395 20; 396 5; 
 398 1; 400 1; 402 1; 404 0; 405 0; 
 419 0; 438 0; 439 0; 452 0; 455 0; 
 456 1; 493 0; 507 0; 

Name: M000869_A241009-101-xxx_NA_844523,12_TRUE_MDN35_FAME_Ethylenediaminetetraacetic acid (4TMS)
Synon: MST N: Ethylenediaminetetraacetic acid (4TMS)
Synon: RI: 844523,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A241009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A241009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000869_NA_correct
Synon: METB N: (ethane-1,2-diyldinitrilo)tetraacetate
Synon: METB N: (ethane-1,2-diyldinitrilo)tetraacetic acid
Synon: METB N: (ethylenedinitrilo)tetraacetic acid, ion(4-)
Synon: METB N: {[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID
Synon: METB N: 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate
Synon: METB N: acide edetique
Synon: METB N: Acide ethylenediaminetetracetique
Synon: METB N: acido edetico
Synon: METB N: acidum edeticum
Synon: METB N: Edetic acid
Synon: METB N: EDTA
Synon: METB N: EDTA, ion(4-)
Synon: METB N: ethylenediaminetetraacetate
Synon: METB N: ethylenediaminetetraacetic acid
Synon: METB N: Ethylenediaminetetraacetic acid
Synon: METB N: H4edta
Synon: METB N: N,N'-1,2-Ethane diylbis-(N-(carboxymethyl)glycine)
Synon: METB CAS: 60-00-4
Synon: METB KEGG: C00284
Synon: METB InChI: InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
Synon: METB InChIKey: KCXVZYZYPLLWCC-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5aaffdb5-f309-4839-8e4a-001b7172e6c3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H48N2O8Si4
MW: 580,968
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2101
Num Peaks: 445
 70 91; 71 38; 72 142; 76 38; 77 46; 
 78 4; 79 4; 80 8; 81 8; 82 26; 
 83 35; 84 40; 85 19; 86 53; 87 17; 
 88 45; 89 32; 90 5; 91 4; 92 2; 
 94 3; 95 21; 96 22; 97 124; 98 144; 
 99 18; 100 45; 101 68; 102 27; 103 1000; 
 104 97; 105 53; 106 4; 107 4; 108 2; 
 109 6; 110 4; 111 72; 112 19; 113 6; 
 114 45; 115 22; 116 211; 117 183; 118 29; 
 119 19; 120 2; 121 3; 122 1; 123 5; 
 124 3; 125 13; 126 5; 127 5; 128 48; 
 129 36; 130 76; 131 29; 132 19; 133 68; 
 134 11; 135 10; 136 2; 137 3; 138 1; 
 139 4; 140 3; 141 6; 142 12; 143 12; 
 144 320; 145 48; 146 35; 150 7; 151 5; 
 152 2; 153 2; 154 3; 155 6; 156 12; 
 157 9; 158 144; 159 24; 160 72; 161 13; 
 162 5; 163 6; 164 1; 165 1; 166 1; 
 167 1; 168 5; 169 4; 170 11; 171 6; 
 172 66; 173 36; 174 94; 175 15; 176 6; 
 177 15; 178 3; 179 2; 180 1; 181 1; 
 182 1; 183 2; 184 4; 185 5; 186 124; 
 187 43; 188 73; 189 13; 190 9; 191 11; 
 192 3; 193 3; 194 1; 195 1; 196 2; 
 197 2; 198 4; 199 10; 200 8; 201 10; 
 202 9; 203 5; 204 8; 205 3; 206 2; 
 207 2; 208 1; 209 1; 210 1; 211 3; 
 212 2; 213 27; 214 36; 215 26; 216 41; 
 217 9; 218 14; 219 10; 220 4; 221 3; 
 222 1; 223 1; 224 0; 225 2; 226 1; 
 227 17; 228 5; 229 42; 230 12; 231 6; 
 232 396; 233 125; 234 50; 235 11; 236 2; 
 237 5; 238 1; 239 3; 240 1; 241 3; 
 242 1; 243 2; 244 3; 245 4; 246 7; 
 247 3; 248 12; 249 6; 250 3; 251 2; 
 252 2; 253 2; 254 2; 255 3; 256 1; 
 257 2; 258 2; 259 1; 260 6; 261 4; 
 262 219; 263 92; 264 39; 265 10; 266 3; 
 267 1; 268 1; 269 1; 270 1; 271 1; 
 272 1; 273 3; 274 7; 275 5; 276 62; 
 277 41; 278 21; 279 8; 280 6; 281 4; 
 282 4; 283 4; 284 2; 285 1; 286 32; 
 287 10; 288 17; 289 18; 290 876; 291 225; 
 292 100; 293 18; 294 4; 295 1; 296 1; 
 297 1; 298 1; 299 1; 300 1; 301 1; 
 302 9; 303 56; 304 135; 305 38; 306 16; 
 307 3; 308 1; 309 1; 310 1; 311 1; 
 312 1; 313 1; 314 1; 315 2; 316 1; 
 317 1; 318 1; 319 0; 320 0; 325 0; 
 326 0; 327 1; 328 1; 329 4; 330 2; 
 331 10; 332 6; 333 2; 334 1; 335 0; 
 336 0; 339 0; 340 0; 341 1; 342 2; 
 343 2; 344 6; 345 8; 346 3; 347 2; 
 348 1; 349 0; 350 2; 351 1; 352 0; 
 354 0; 355 8; 356 3; 357 11; 358 5; 
 359 34; 360 10; 361 4; 362 1; 363 0; 
 364 1; 365 0; 367 0; 368 0; 371 0; 
 372 0; 373 1; 374 1; 375 2; 376 1; 
 377 0; 378 2; 379 1; 380 0; 382 0; 
 383 0; 384 0; 385 1; 386 0; 387 0; 
 388 0; 389 0; 390 0; 391 0; 392 1; 
 393 0; 394 0; 395 0; 396 0; 397 0; 
 399 0; 400 0; 401 0; 402 0; 403 0; 
 404 0; 405 0; 406 1; 407 0; 408 0; 
 409 0; 410 0; 411 0; 412 0; 413 0; 
 414 0; 415 0; 416 0; 417 0; 418 0; 
 419 0; 420 0; 421 0; 422 0; 423 0; 
 424 0; 426 0; 429 0; 430 0; 431 0; 
 432 1; 433 1; 434 2; 435 1; 436 1; 
 437 0; 438 0; 439 0; 440 0; 441 0; 
 442 0; 443 0; 444 0; 445 1; 446 1; 
 447 3; 448 2; 449 4; 450 2; 451 1; 
 452 0; 453 0; 454 0; 455 0; 456 0; 
 457 0; 458 0; 459 0; 460 0; 461 1; 
 462 5; 463 47; 464 24; 465 10; 466 3; 
 467 1; 468 0; 471 0; 472 0; 473 1; 
 474 2; 475 11; 476 5; 477 3; 478 1; 
 479 0; 480 0; 488 0; 489 1; 490 5; 
 491 2; 492 1; 493 0; 494 0; 508 0; 
 510 0; 511 0; 514 0; 515 0; 517 0; 
 518 0; 519 1; 520 1; 521 1; 522 0; 
 523 0; 525 0; 526 0; 528 0; 529 0; 
 531 0; 532 0; 533 0; 535 0; 536 0; 
 537 1; 538 1; 539 0; 540 0; 541 0; 
 542 0; 544 0; 546 0; 547 1; 548 1; 
 549 0; 550 0; 551 0; 559 0; 563 0; 
 564 1; 565 8; 566 6; 567 3; 568 1; 
 569 0; 570 0; 578 1; 579 3; 580 16; 
 581 10; 582 5; 583 2; 584 1; 585 0; 

Name: M000000_A242001-101-xxx_NA_845682,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 845682,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A242001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A242001-101-xxx_
Synon: MST SEL MASS: 279|161|117|204|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ac8586c5-179e-4cf2-bf4b-bff510a26761.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2103
Num Peaks: 148
 72 30; 76 13; 77 13; 81 17; 86 4; 
 87 24; 88 13; 89 36; 90 4; 93 2; 
 94 2; 95 2; 99 11; 101 69; 102 13; 
 103 283; 104 26; 105 15; 106 2; 107 2; 
 109 4; 111 4; 113 6; 115 17; 116 30; 
 117 315; 118 36; 119 28; 120 2; 121 2; 
 127 2; 129 131; 130 9; 131 43; 132 11; 
 133 84; 134 13; 135 9; 136 2; 141 4; 
 142 4; 143 34; 145 11; 146 2; 150 4; 
 151 4; 152 2; 153 2; 155 13; 157 21; 
 158 2; 161 124; 162 15; 163 9; 164 2; 
 169 28; 170 4; 171 6; 173 11; 175 9; 
 176 2; 177 6; 178 2; 179 2; 181 2; 
 183 4; 185 4; 188 2; 189 58; 190 13; 
 191 84; 192 15; 193 6; 195 2; 197 2; 
 199 2; 201 4; 203 19; 204 1000; 205 197; 
 206 84; 207 15; 210 2; 215 4; 216 2; 
 217 195; 218 51; 219 21; 220 4; 221 4; 
 222 4; 225 2; 227 2; 229 4; 230 4; 
 231 19; 232 4; 235 28; 236 6; 237 2; 
 238 2; 239 4; 240 2; 241 2; 242 2; 
 243 17; 244 4; 245 4; 246 2; 247 4; 
 248 2; 251 2; 254 4; 255 2; 257 4; 
 259 2; 271 11; 272 2; 273 4; 275 2; 
 278 2; 279 139; 280 34; 281 11; 291 4; 
 292 2; 293 2; 303 2; 305 9; 306 4; 
 307 2; 317 4; 318 2; 321 2; 331 2; 
 332 2; 345 4; 346 2; 347 2; 359 2; 
 361 13; 362 4; 363 2; 392 2; 393 2; 
 434 2; 435 2; 436 2; 

Name: M000000_A242002-101-xxx_NA_845549,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 845549,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A242002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A242002-101-xxx_
Synon: MST SEL MASS: 289|273|129|204|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f8a0036e-7199-4b6b-8809-b29b517f95a1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2104
Num Peaks: 172
 70 20; 71 42; 72 46; 76 14; 77 28; 
 78 38; 79 50; 80 16; 81 38; 83 20; 
 84 8; 85 34; 87 42; 88 16; 89 64; 
 90 26; 91 22; 93 22; 95 12; 97 8; 
 99 40; 101 54; 102 14; 103 189; 104 14; 
 107 20; 108 10; 109 14; 110 8; 111 24; 
 112 18; 113 52; 114 22; 115 86; 116 38; 
 119 24; 121 8; 126 8; 127 22; 129 315; 
 130 88; 131 88; 132 14; 133 70; 134 16; 
 135 8; 136 8; 139 10; 140 131; 141 20; 
 143 74; 145 50; 146 12; 150 10; 151 10; 
 155 42; 156 8; 157 30; 159 40; 160 50; 
 161 64; 162 10; 163 8; 165 10; 169 44; 
 171 12; 173 16; 175 88; 176 18; 177 10; 
 179 8; 182 10; 183 22; 184 14; 185 10; 
 187 12; 188 18; 189 54; 190 14; 191 88; 
 192 18; 193 16; 199 12; 203 26; 204 1000; 
 205 179; 206 80; 207 14; 208 10; 209 8; 
 210 10; 211 8; 213 10; 217 319; 218 78; 
 219 34; 220 14; 224 8; 225 14; 229 12; 
 230 14; 231 24; 232 12; 233 10; 235 16; 
 236 8; 238 10; 240 8; 243 34; 245 18; 
 247 8; 250 10; 257 16; 258 8; 259 8; 
 271 14; 272 8; 273 42; 274 14; 275 10; 
 289 36; 290 10; 292 12; 293 14; 299 20; 
 304 8; 305 10; 311 8; 319 12; 320 8; 
 323 8; 327 8; 337 8; 339 8; 347 8; 
 349 8; 352 10; 358 8; 361 18; 362 8; 
 363 14; 364 10; 379 10; 380 10; 381 10; 
 382 10; 391 8; 394 8; 405 8; 407 8; 
 414 8; 425 8; 428 8; 437 8; 438 8; 
 450 8; 455 8; 456 8; 463 8; 468 8; 
 482 8; 489 8; 490 10; 501 8; 507 8; 
 508 10; 509 8; 518 10; 529 8; 530 10; 
 533 8; 542 8; 

Name: M000000_A242003-101-xxx_NA_844314,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 844314,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A242003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A242003-101-xxx_
Synon: MST SEL MASS: 356|262|160|130|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6b36d473-8dc4-42ca-8d07-a758aac4b3b4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2105
Num Peaks: 445
 70 295; 71 568; 72 108; 76 53; 77 94; 
 78 50; 79 79; 80 38; 81 86; 82 106; 
 83 201; 84 141; 85 288; 86 89; 87 46; 
 88 101; 89 101; 90 26; 91 67; 92 36; 
 93 36; 94 29; 95 70; 96 43; 97 84; 
 98 70; 99 129; 100 132; 101 199; 102 72; 
 103 269; 104 53; 105 24; 106 14; 107 31; 
 108 46; 109 65; 110 53; 111 50; 112 70; 
 113 79; 114 26; 115 53; 116 127; 117 317; 
 118 46; 119 38; 120 29; 121 29; 122 19; 
 123 22; 124 34; 125 34; 126 74; 127 53; 
 128 48; 130 626; 131 98; 132 48; 133 115; 
 134 17; 135 26; 136 19; 137 26; 138 22; 
 139 19; 140 55; 141 43; 142 70; 143 38; 
 144 350; 145 72; 146 149; 150 22; 151 14; 
 152 26; 153 29; 154 67; 155 34; 156 24; 
 157 29; 158 72; 159 26; 160 825; 161 113; 
 162 43; 163 26; 164 12; 165 38; 166 29; 
 167 26; 168 50; 169 43; 170 19; 171 19; 
 172 55; 173 14; 174 153; 175 29; 176 31; 
 177 24; 178 14; 179 22; 180 19; 181 22; 
 182 60; 183 26; 184 12; 186 12; 187 24; 
 189 38; 190 17; 191 70; 192 31; 193 53; 
 194 14; 195 22; 196 58; 197 36; 198 22; 
 200 12; 201 22; 202 26; 203 19; 205 22; 
 206 17; 207 36; 208 31; 209 29; 210 43; 
 211 22; 212 22; 213 14; 214 36; 215 17; 
 216 14; 217 22; 218 36; 219 26; 220 19; 
 223 14; 224 26; 225 36; 226 19; 228 22; 
 229 10; 230 26; 232 31; 233 29; 234 22; 
 236 17; 237 10; 238 17; 239 19; 240 17; 
 241 14; 242 26; 243 29; 244 19; 246 14; 
 247 17; 248 24; 250 24; 251 12; 252 53; 
 253 24; 254 22; 255 24; 256 12; 257 12; 
 258 19; 259 12; 260 24; 261 26; 262 1000; 
 263 240; 264 103; 265 31; 266 29; 267 17; 
 268 12; 269 19; 271 14; 273 12; 274 10; 
 275 14; 277 14; 278 19; 279 14; 280 17; 
 281 22; 283 29; 284 24; 285 10; 287 17; 
 288 22; 289 22; 290 17; 291 12; 293 22; 
 294 22; 295 14; 296 10; 297 10; 298 31; 
 299 34; 301 24; 302 19; 303 24; 304 14; 
 305 24; 306 24; 307 29; 308 12; 310 14; 
 311 10; 312 24; 313 24; 314 22; 316 24; 
 317 19; 318 17; 319 31; 320 29; 321 12; 
 323 14; 324 14; 325 24; 326 24; 327 14; 
 328 14; 329 22; 331 24; 332 17; 333 17; 
 335 22; 336 14; 337 17; 338 12; 339 10; 
 340 22; 341 19; 342 24; 343 17; 345 14; 
 346 19; 347 22; 348 17; 349 17; 350 19; 
 351 17; 352 17; 353 12; 354 31; 355 94; 
 356 921; 357 470; 358 134; 359 26; 360 14; 
 361 22; 362 19; 363 19; 364 10; 365 12; 
 366 19; 367 12; 368 19; 369 17; 370 26; 
 371 29; 372 12; 373 22; 374 22; 375 17; 
 376 22; 378 17; 379 14; 380 12; 381 19; 
 382 10; 384 19; 385 19; 386 24; 387 14; 
 388 14; 389 22; 390 17; 391 22; 393 14; 
 394 22; 395 22; 396 17; 397 19; 398 14; 
 399 17; 400 19; 401 14; 403 31; 404 12; 
 405 29; 406 24; 407 22; 408 14; 409 14; 
 410 19; 411 14; 412 17; 414 12; 415 24; 
 416 29; 417 26; 419 10; 420 26; 421 17; 
 424 14; 425 19; 426 14; 427 12; 428 17; 
 429 17; 430 19; 431 17; 432 17; 433 19; 
 434 19; 435 12; 436 10; 437 24; 438 12; 
 439 22; 440 29; 441 17; 442 17; 443 29; 
 444 55; 445 43; 446 31; 447 22; 448 26; 
 449 24; 450 22; 451 14; 452 26; 453 14; 
 454 10; 455 19; 456 12; 457 29; 458 24; 
 459 14; 460 12; 462 14; 463 17; 464 14; 
 465 14; 466 26; 467 31; 468 10; 469 17; 
 470 19; 471 24; 472 12; 473 12; 475 10; 
 476 22; 477 17; 478 10; 479 31; 480 22; 
 481 19; 482 17; 483 12; 484 22; 485 24; 
 486 17; 487 10; 489 22; 490 24; 491 17; 
 492 24; 493 17; 494 22; 495 17; 496 17; 
 497 14; 498 19; 499 14; 500 14; 501 17; 
 502 17; 504 19; 505 19; 506 17; 507 24; 
 508 10; 509 14; 510 24; 511 26; 512 19; 
 514 14; 515 22; 516 19; 517 19; 518 17; 
 519 26; 520 22; 521 12; 522 26; 523 12; 
 524 19; 525 12; 526 26; 527 10; 528 17; 
 529 17; 530 26; 531 17; 532 26; 533 17; 
 534 14; 536 24; 538 10; 539 10; 540 10; 
 541 14; 542 17; 543 22; 544 10; 546 12; 
 548 17; 549 17; 550 10; 551 19; 552 10; 
 554 12; 555 10; 557 10; 559 12; 561 10; 
 564 10; 567 17; 569 14; 572 10; 590 10; 

Name: M000720_A242004-101-xxx_NA_849414,12_PRED_MDN35_FAME_Xylobiose, D- (1MEOX) (6TMS) BP2
Synon: MST N: Xylobiose, D- (1MEOX) (6TMS) BP2
Synon: RI: 849414,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A242004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A242004-101-xxx_
Synon: MST SEL MASS: 259|349|378|160|583
Synon: METB: M000720_D-_preferred
Synon: METB N: 1-beta-D-Xylopyranosyl-4-D-xylose
Synon: METB N: beta-D-Xylp-1,4-D-Xyl
Synon: METB N: Xylobiose
Synon: METB CAS: 6860-47-5
Synon: METB KEGG: C01630
Synon: METB InChI: InChI=1S/C10H18O9/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h1,4-10,12-17H,2-3H2/t4-,5+,6+,7+,8-,9+,10-/m0/s1
Synon: METB InChIKey: SQNRKWHRVIAKLP-RSZZQXBVSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000720_DL-_correct
Synon: METB N: 1-beta-D-Xylopyranosyl-4-D-xylose
Synon: METB N: beta-D-Xylp-1,4-D-Xyl
Synon: METB N: Xylobiose
Synon: METB InChI: InChI=1S/C10H18O9/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h1,4-10,12-17H,2-3H2
Synon: METB InChIKey: SQNRKWHRVIAKLP-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d699ceeb-3b2f-4331-8db0-5bea2995270e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C29H69NO9Si6
MW: 744,373
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2106
Num Peaks: 147
 70 26; 71 36; 72 71; 76 26; 77 15; 
 79 20; 81 15; 82 10; 83 15; 84 5; 
 85 26; 86 10; 87 20; 88 5; 89 240; 
 90 20; 91 15; 93 5; 94 5; 95 5; 
 97 148; 98 10; 99 36; 100 66; 101 209; 
 102 51; 103 1000; 104 97; 105 82; 106 5; 
 110 5; 111 10; 112 5; 113 31; 114 20; 
 115 102; 116 97; 117 214; 118 20; 119 31; 
 126 5; 127 41; 128 10; 129 607; 130 87; 
 131 117; 132 20; 133 224; 134 26; 135 15; 
 140 5; 141 26; 142 20; 143 87; 144 10; 
 145 36; 146 5; 150 10; 151 5; 153 10; 
 155 5; 156 5; 157 158; 158 26; 159 26; 
 160 107; 161 61; 162 10; 163 31; 164 5; 
 168 10; 169 112; 170 15; 171 15; 172 20; 
 173 31; 174 26; 175 20; 177 10; 183 5; 
 184 5; 185 5; 186 5; 187 10; 188 5; 
 189 128; 190 26; 191 71; 192 10; 193 5; 
 198 5; 199 5; 201 5; 203 46; 204 852; 
 205 245; 206 87; 207 20; 214 5; 215 36; 
 216 10; 217 454; 218 97; 219 66; 220 10; 
 221 15; 229 20; 230 15; 231 41; 232 10; 
 233 41; 234 10; 235 10; 243 56; 244 15; 
 245 5; 247 5; 256 15; 257 10; 258 5; 
 259 750; 260 173; 261 87; 262 15; 263 10; 
 288 5; 291 5; 305 15; 306 5; 307 20; 
 308 5; 319 36; 320 15; 321 5; 333 5; 
 348 10; 349 163; 350 46; 351 20; 352 5; 
 378 5; 437 20; 438 5; 493 5; 496 10; 
 583 5; 584 5; 

Name: M000000_A242009-101-xxx_NA_849168,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 849168,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A242009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A242009-101-xxx_
Synon: MST SEL MASS: 157|331|191|204|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/636fd3a4-c751-4823-b308-98abd5231e1c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2107
Num Peaks: 37
 71 58; 85 44; 103 157; 115 44; 117 73; 
 129 116; 131 44; 133 73; 143 44; 156 58; 
 157 433; 158 58; 159 29; 169 29; 173 29; 
 174 29; 189 44; 191 229; 192 44; 193 29; 
 204 1000; 205 186; 206 87; 207 29; 217 316; 
 218 73; 219 44; 231 29; 233 29; 243 29; 
 299 29; 305 15; 315 29; 318 44; 319 29; 
 331 44; 361 44; 

Name: M000274_A242010-101-xxx_NA_849645,31_PRED_MDN35_FAME_Thymidine (2TMS)
Synon: MST N: Thymidine (2TMS)
Synon: RI: 849645,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A242010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A242010-101-xxx_
Synon: MST SEL MASS: 103|171|261|145|117
Synon: METB: M000274_D-_preferred
Synon: METB N: 1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione
Synon: METB N: 1-(2-Deoxy-beta-D-ribofuranosyl)-5-methyluracil
Synon: METB N: 1-(4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione
Synon: METB N: 1-(4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione(Thymidine)
Synon: METB N: 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
Synon: METB N: 2'-deoxy-5-methyluridine
Synon: METB N: 2'-deoxythymidine
Synon: METB N: 2'-thymidine
Synon: METB N: 5-methyl-2'-deoxyuridine
Synon: METB N: beta-Ribofuranoside, thymine-1, 2-deoxy-
Synon: METB N: Deoxythymidine
Synon: METB N: dThd
Synon: METB N: thymidine
Synon: METB N: Thymidine
Synon: METB N: thymine 2'-deoxyriboside
Synon: METB N: Thymine deoxyriboside
Synon: METB N: Thymine, 1-(2-deoxy-beta-ribofuranosyl)-
Synon: METB CAS: 50-89-5
Synon: METB KEGG: C00214
Synon: METB MAPMAN: Thymidine
Synon: METB InChI: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
Synon: METB InChIKey: IQFYYKKMVGJFEH-XLPZGREQSA-N
Synon: METB CLASS: Nucleoside
Synon: METB: M000274_DL-_correct
Synon: METB N: 1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione
Synon: METB N: 1-(2-Deoxy-beta-D-ribofuranosyl)-5-methyluracil
Synon: METB N: 1-(4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione
Synon: METB N: 1-(4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione(Thymidine)
Synon: METB N: 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
Synon: METB N: 2'-deoxy-5-methyluridine
Synon: METB N: 2'-deoxythymidine
Synon: METB N: 2'-thymidine
Synon: METB N: 5-methyl-2'-deoxyuridine
Synon: METB N: beta-Ribofuranoside, thymine-1, 2-deoxy-
Synon: METB N: Deoxythymidine
Synon: METB N: dThd
Synon: METB N: thymidine
Synon: METB N: Thymidine
Synon: METB N: thymine 2'-deoxyriboside
Synon: METB N: Thymine deoxyriboside
Synon: METB N: Thymine, 1-(2-deoxy-beta-ribofuranosyl)-
Synon: METB KEGG: C00214
Synon: METB MAPMAN: Thymidine
Synon: METB InChI: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)
Synon: METB InChIKey: IQFYYKKMVGJFEH-UHFFFAOYSA-N
Synon: METB CLASS: Nucleoside
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a564f0bf-bfe8-44c3-9e75-6d488154e4ee.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C16H30N2O5Si2
MW: 386,591
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2108
Num Peaks: 157
 70 12; 71 14; 76 15; 77 17; 78 7; 
 79 3; 80 14; 81 176; 82 24; 83 15; 
 84 6; 85 15; 86 5; 87 10; 88 4; 
 89 13; 90 2; 91 2; 92 2; 93 4; 
 94 4; 95 3; 96 3; 97 4; 98 3; 
 99 20; 100 11; 101 77; 103 1000; 104 90; 
 105 42; 106 3; 107 1; 108 2; 109 6; 
 110 14; 111 17; 112 3; 113 34; 114 4; 
 115 19; 116 11; 117 189; 118 18; 119 13; 
 120 2; 121 1; 122 6; 123 2; 124 1; 
 125 7; 126 20; 127 28; 129 82; 130 10; 
 131 23; 133 45; 134 6; 135 6; 136 2; 
 137 2; 138 3; 139 2; 140 3; 141 9; 
 142 7; 143 28; 145 93; 146 5; 150 3; 
 151 2; 152 2; 153 2; 155 66; 156 9; 
 157 24; 158 3; 159 3; 162 1; 163 5; 
 164 2; 165 6; 166 1; 169 55; 170 52; 
 171 210; 172 32; 173 13; 174 2; 175 2; 
 177 2; 178 1; 181 1; 182 4; 183 29; 
 184 4; 185 3; 189 21; 190 4; 191 2; 
 193 2; 197 2; 198 14; 199 7; 200 1; 
 201 5; 202 1; 203 1; 204 1; 206 1; 
 207 1; 208 1; 209 4; 210 1; 213 1; 
 215 2; 217 18; 218 3; 219 4; 220 1; 
 221 1; 225 10; 226 2; 227 1; 231 1; 
 236 1; 243 1; 245 6; 246 1; 253 2; 
 254 2; 257 2; 261 41; 262 9; 263 7; 
 264 1; 273 2; 277 1; 281 7; 282 1; 
 296 1; 341 2; 350 1; 366 1; 371 1; 
 386 3; 387 1; 410 1; 425 1; 432 1; 
 435 1; 447 1; 481 1; 496 1; 557 1; 
 564 1; 579 1; 

Name: M001072_A242011-101-xxx_NA_895838,56_TRUE_MDN35_FAME_Scopolamine (1TMS)
Synon: MST N: Scopolamine (1TMS)
Synon: RI: 895838,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A242011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A242011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001072_NA_correct
Synon: METB N: (hyoscine)3-Hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9-aza-tricyclo[3.3.1.0*2,4*]non-7-yl ester
Synon: METB N: (S)-3-Hydroxy-2-phenyl-propionic acid (1S,2R,4S,5S,7R)-9-methyl-3-oxa-9-aza-tricyclo[3.3.1.0*2,4*]non-7-yl ester
Synon: METB N: 1-(3-(5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl)-3-(2-phenoxyphenyl)urea
Synon: METB N: 3-Hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9-aza-tricyclo[3.3.1.0*2,4*]non-7-yl ester
Synon: METB N: 3-Hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9-aza-tricyclo[3.3.1.0*2,4*]non-7-yl ester(Scopolamine)
Synon: METB N: 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl 3-hydroxy-2-phenylpropanoate
Synon: METB N: Benzotropine3-Hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9-aza-tricyclo[3.3.1.0*2,4*]non-7-yl ester
Synon: METB N: Scopolamine
Synon: METB KEGG: C01851
Synon: METB InChI: InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3
Synon: METB InChIKey: STECJAGHUSJQJN-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5aeb29de-ed1b-4fc0-81d3-bcce748701c7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H29NO4Si
MW: 375,535
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2109
Num Peaks: 240
 70 63; 71 9; 72 35; 76 23; 77 96; 
 78 109; 79 67; 80 44; 81 233; 82 121; 
 83 27; 84 30; 85 5; 86 5; 87 4; 
 88 3; 89 24; 90 44; 91 43; 92 14; 
 93 68; 94 1000; 95 104; 96 70; 97 241; 
 98 32; 99 5; 100 1; 101 9; 102 13; 
 103 128; 104 185; 105 28; 106 22; 107 37; 
 108 343; 109 80; 110 125; 111 24; 112 6; 
 113 2; 114 2; 115 6; 116 2; 117 4; 
 118 38; 119 8; 120 111; 121 32; 122 34; 
 123 7; 124 7; 125 2; 126 10; 127 2; 
 128 2; 129 2; 130 1; 131 5; 132 2; 
 133 3; 134 2; 135 3; 136 222; 137 156; 
 138 756; 139 73; 140 6; 141 1; 142 1; 
 143 1; 144 1; 145 5; 146 1; 150 2; 
 151 1; 152 1; 153 1; 154 273; 155 29; 
 156 3; 157 0; 158 1; 159 1; 160 0; 
 161 9; 162 2; 163 10; 164 2; 165 1; 
 166 0; 167 0; 168 0; 169 1; 170 1; 
 171 1; 172 0; 173 0; 174 0; 175 1; 
 176 0; 177 7; 178 6; 179 2; 180 1; 
 181 0; 182 1; 183 0; 184 0; 185 0; 
 186 0; 187 0; 188 0; 189 0; 191 0; 
 192 4; 193 19; 194 3; 195 1; 196 0; 
 197 0; 198 0; 199 0; 200 0; 201 0; 
 202 0; 205 4; 206 1; 207 0; 208 0; 
 209 0; 210 1; 211 0; 212 1; 213 0; 
 214 4; 215 1; 216 0; 217 0; 219 0; 
 220 1; 221 0; 222 0; 223 1; 224 0; 
 225 0; 226 0; 227 0; 228 0; 229 0; 
 230 0; 236 0; 238 0; 239 0; 240 0; 
 241 0; 242 0; 243 0; 244 0; 245 0; 
 246 0; 249 0; 251 0; 252 0; 253 0; 
 254 0; 255 0; 256 0; 257 0; 258 0; 
 259 0; 260 0; 261 0; 262 0; 263 0; 
 264 0; 265 0; 267 0; 268 0; 269 0; 
 270 0; 271 0; 272 0; 273 0; 274 0; 
 275 0; 276 0; 277 0; 278 0; 279 0; 
 280 0; 281 0; 282 0; 283 0; 284 0; 
 285 0; 286 1; 287 0; 288 0; 289 0; 
 290 0; 291 0; 292 0; 293 0; 294 0; 
 295 0; 296 0; 297 0; 298 0; 300 0; 
 303 0; 304 0; 306 0; 318 0; 328 0; 
 330 0; 331 0; 332 0; 333 0; 344 0; 
 346 0; 347 0; 358 0; 359 1; 360 0; 
 361 0; 369 0; 374 1; 375 24; 376 7; 
 377 2; 378 0; 379 0; 383 0; 399 0; 
 401 0; 430 0; 431 0; 504 0; 582 0; 

Name: M000724_A243001-101-xxx_NA_788938,62_PRED_MDN35_FAME_myo-Inositol-1-phosphate (7TMS)
Synon: MST N: myo-Inositol-1-phosphate (7TMS)
Synon: RI: 788938,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A243001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A243001-101-xxx_
Synon: MST SEL MASS: 299|318|387|315|217
Synon: METB: M000724_D-myo-_preferred
Synon: METB N: 1D-myo-Inositol 3-monophosphate
Synon: METB N: 1D-myo-inositol 3-phosphate
Synon: METB N: 1L-myo-inositol 1-(dihydrogen phosphate)
Synon: METB N: 1L-myo-Inositol 1-phosphate
Synon: METB N: DL-myo-Inositol 1-monophosphate
Synon: METB N: D-myo-Inositol 3-monophosphate
Synon: METB N: D-myo-Inositol 3-phosphate
Synon: METB N: Inositol 3-phosphate
Synon: METB N: Inositol-1-phosphate
Synon: METB N: Inositol-1-phosphate, myo-
Synon: METB N: L-myo-Inositol 1-phosphate
Synon: METB N: myo-Inositol 1-monophosphate
Synon: METB N: Myoinositol 3-phosphate
Synon: METB KEGG: C01177
Synon: METB MAPMAN: Inositol-1-P
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1
Synon: METB InChIKey: INAPMGSXUVUWAF-PTQMNWPWSA-N
Synon: METB CLASS: Polyol (Inositol, Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/30bfbc24-d16f-448f-aeac-057aef97b2a7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H69O9PSi7
MW: 765,404
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2112
Num Peaks: 129
 72 134; 76 50; 77 131; 79 111; 81 176; 
 82 43; 83 48; 99 67; 102 25; 103 162; 
 109 58; 111 65; 113 53; 115 45; 116 36; 
 117 131; 119 51; 125 23; 127 59; 129 299; 
 130 44; 131 148; 132 42; 133 361; 134 69; 
 135 96; 142 36; 143 120; 150 31; 151 49; 
 153 64; 155 48; 156 38; 161 24; 163 31; 
 169 54; 171 26; 173 16; 175 33; 177 27; 
 181 45; 183 32; 185 22; 189 52; 190 52; 
 191 309; 192 61; 193 79; 195 47; 201 21; 
 204 89; 205 41; 207 107; 208 37; 209 23; 
 211 163; 212 28; 213 27; 215 33; 217 290; 
 218 63; 219 24; 221 65; 222 24; 225 67; 
 226 22; 227 59; 230 71; 231 41; 239 45; 
 243 91; 244 31; 245 23; 246 73; 247 23; 
 255 71; 256 26; 257 28; 258 28; 265 39; 
 269 25; 270 27; 271 39; 283 42; 285 46; 
 291 39; 298 65; 299 925; 300 242; 301 140; 
 302 28; 303 25; 304 23; 305 71; 306 37; 
 313 43; 314 61; 315 815; 316 227; 317 192; 
 318 1000; 319 316; 320 150; 321 39; 333 22; 
 341 25; 342 31; 343 88; 344 40; 345 56; 
 346 23; 373 54; 374 28; 375 16; 386 67; 
 387 371; 388 153; 389 204; 390 73; 391 33; 
 419 34; 429 35; 432 54; 433 56; 434 29; 
 455 19; 460 17; 470 44; 471 22; 

Name: M000000_A243002-101-xxx_NA_846950,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 846950,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A243002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A243002-101-xxx_
Synon: MST SEL MASS: 204|217|361|439|231
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/416519bb-55ee-4191-9e7b-504a4dcb663f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2113
Num Peaks: 84
 81 9; 89 20; 99 5; 101 12; 103 166; 
 104 15; 105 10; 113 8; 115 13; 116 8; 
 117 61; 118 5; 119 6; 127 4; 129 118; 
 130 14; 131 25; 133 44; 134 5; 135 6; 
 141 4; 142 5; 143 23; 145 7; 150 4; 
 155 7; 157 15; 159 6; 161 3; 163 7; 
 169 23; 171 21; 173 25; 174 18; 175 8; 
 177 5; 189 37; 190 7; 191 63; 192 11; 
 193 5; 204 1000; 205 210; 206 86; 207 13; 
 215 6; 217 169; 218 47; 219 22; 220 4; 
 221 8; 229 5; 231 86; 232 18; 233 14; 
 243 16; 244 4; 245 5; 257 4; 259 3; 
 271 13; 272 3; 291 6; 305 19; 306 6; 
 307 3; 317 4; 319 9; 320 3; 321 4; 
 331 6; 332 4; 333 3; 345 3; 361 62; 
 362 20; 363 9; 391 4; 439 21; 440 9; 
 441 5; 451 5; 452 4; 481 4; 

Name: M000124_A243003-101-xxx_NA_846608,81_PRED_MDN35_FAME_Inositol-2-phosphate, myo- (7TMS)
Synon: MST N: Inositol-2-phosphate, myo- (7TMS)
Synon: RI: 846608,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A243003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A243003-101-xxx_
Synon: MST SEL MASS: 299|318|387|315|217
Synon: METB: M000124_myo-_preferred
Synon: METB N: 1D-myo-inositol 2-(dihydrogen phosphate)
Synon: METB N: 1D-myo-inositol 2-phosphate
Synon: METB N: Inositol 2-monophosphate
Synon: METB N: Inositol 2-phosphate
Synon: METB N: Inositol-2-phosphate
Synon: METB N: Inositol-2-phosphate, myo-
Synon: METB N: myo-Inositol 2-monophosphate
Synon: METB N: myo-inositol 2-phosphate
Synon: METB KEGG: C01177
Synon: METB MAPMAN: Inositol-2-P
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4+,5-,6+
Synon: METB InChIKey: INAPMGSXUVUWAF-QWBQGLJISA-N
Synon: METB CLASS: Polyol (Inositol, Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/10000f8c-a2bb-42bb-9c12-e6f302bcb039.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H69O9PSi7
MW: 765,404
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2114
Num Peaks: 36
 103 108; 129 138; 131 136; 133 138; 191 271; 
 192 36; 193 69; 204 145; 211 39; 217 350; 
 218 79; 230 24; 243 93; 246 76; 255 39; 
 277 56; 299 538; 300 151; 301 56; 305 59; 
 315 637; 316 159; 317 98; 318 1000; 319 310; 
 320 147; 343 80; 345 49; 387 423; 388 145; 
 389 154; 390 32; 429 41; 432 39; 433 39; 
 470 72; 

Name: M000000_A243004-101-xxx_NA_848875,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 848875,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A243004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A243004-101-xxx_
Synon: MST SEL MASS: 215|331|239|302|413
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6514930c-e333-444c-8586-ed39c0037bbd.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2115
Num Peaks: 88
 70 88; 71 177; 72 177; 76 227; 77 188; 
 79 138; 81 481; 82 50; 83 624; 84 83; 
 85 182; 86 33; 89 83; 91 238; 92 22; 
 93 99; 95 199; 96 66; 97 193; 98 22; 
 99 88; 101 182; 102 28; 103 624; 104 55; 
 105 83; 107 83; 109 138; 111 50; 113 33; 
 115 105; 116 138; 117 486; 118 39; 119 50; 
 121 72; 123 55; 125 39; 127 33; 128 44; 
 129 1000; 130 127; 131 188; 132 66; 133 249; 
 134 33; 135 50; 141 50; 143 138; 145 72; 
 150 39; 151 77; 152 28; 155 39; 156 22; 
 157 44; 158 22; 159 28; 165 22; 169 94; 
 171 110; 173 39; 185 33; 191 39; 199 39; 
 203 28; 204 304; 205 55; 215 972; 216 177; 
 217 370; 218 88; 219 22; 225 33; 239 166; 
 240 44; 241 33; 302 110; 303 33; 330 22; 
 331 862; 332 298; 333 105; 339 44; 340 22; 
 413 66; 414 39; 429 28; 

Name: M000559_A243005-101-xxx_NA_882153,31_TRUE_MDN35_FAME_Abietic acid (1TMS)
Synon: MST N: Abietic acid (1TMS)
Synon: RI: 882153,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A243005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A243005-101-xxx_
Synon: MST SEL MASS: 256|241|374|359|105
Synon: METB: M000559_L-_preferred
Synon: METB N: (1R,4aR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid
Synon: METB N: 13-isopropylpodocarpa-7,13-dien-15-oic acid
Synon: METB N: 7,13-abietadien-18-oic acid
Synon: METB N: abieta-7,13-dien-18-oic acid
Synon: METB N: abietic acid
Synon: METB N: Abietic acid
Synon: METB N: sylvic acid
Synon: METB CAS: 514-10-3
Synon: METB KEGG: C06087
Synon: METB InChI: InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
Synon: METB InChIKey: RSWGJHLUYNHPMX-ONCXSQPRSA-N
Synon: METB CLASS: Terpenoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/53995428-12e0-4f4b-8747-7950f1fb8f11.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H38O2Si
MW: 374,633
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2116
Num Peaks: 160
 70 34; 71 41; 72 42; 76 74; 77 379; 
 78 95; 79 467; 80 55; 81 312; 82 41; 
 83 51; 84 14; 85 28; 86 12; 87 10; 
 89 37; 90 7; 91 733; 92 193; 93 356; 
 94 44; 95 143; 96 14; 97 79; 98 14; 
 99 34; 100 6; 101 8; 102 19; 103 104; 
 104 59; 105 651; 106 88; 107 171; 108 31; 
 109 248; 110 23; 111 18; 112 6; 113 9; 
 114 3; 115 205; 116 68; 117 344; 118 56; 
 119 186; 120 43; 121 232; 122 35; 123 145; 
 124 14; 125 7; 126 5; 127 51; 128 197; 
 129 288; 130 88; 131 353; 132 51; 133 241; 
 134 53; 135 55; 136 88; 137 25; 138 3; 
 139 11; 140 2; 141 122; 142 87; 143 403; 
 144 72; 145 177; 146 45; 150 8; 151 19; 
 152 29; 153 46; 154 30; 155 74; 156 51; 
 157 144; 158 38; 159 91; 160 83; 161 45; 
 162 8; 163 4; 164 2; 165 29; 166 12; 
 167 27; 168 13; 169 51; 170 20; 171 77; 
 172 77; 173 89; 174 23; 175 25; 176 5; 
 178 7; 179 9; 180 8; 181 14; 182 6; 
 183 33; 184 13; 185 601; 186 109; 187 60; 
 188 30; 189 13; 190 2; 193 1; 195 9; 
 196 3; 197 22; 198 11; 199 82; 200 28; 
 201 19; 202 4; 203 1; 209 7; 210 2; 
 211 15; 212 11; 213 353; 214 70; 215 11; 
 223 5; 225 9; 226 4; 227 14; 228 6; 
 229 3; 237 1; 239 9; 240 8; 241 629; 
 242 152; 243 18; 249 2; 251 3; 252 2; 
 254 3; 255 35; 256 1000; 257 237; 258 28; 
 259 3; 269 1; 358 1; 359 58; 360 19; 
 361 5; 373 1; 374 65; 375 23; 376 5; 

Name: M001073_A243012-101-xxx_NA_846409,81_TRUE_MDN35_FAME_Porphobilinogen (4TMS)
Synon: MST N: Porphobilinogen (4TMS)
Synon: RI: 846409,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A243012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A243012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001073_NA_correct
Synon: METB N: 3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
Synon: METB N: 5-(Aminomethyl)-4-(carboxymethyl)-1H-pyrrole-3-propanoic acid
Synon: METB N: porphobilinogen
Synon: METB N: Porphobilinogen
Synon: METB CAS: 487-90-1
Synon: METB KEGG: C00931
Synon: METB InChI: InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)
Synon: METB InChIKey: QSHWIQZFGQKFMA-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/789a0409-5bb4-441a-abf4-396252956ef2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H46N2O4Si4
MW: 514,954
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2117
Num Peaks: 430
 70 61; 71 25; 72 95; 76 41; 77 73; 
 78 13; 80 121; 81 11; 82 4; 83 16; 
 84 21; 85 30; 86 111; 87 20; 88 16; 
 89 17; 90 11; 91 45; 92 24; 93 22; 
 94 50; 95 13; 96 6; 97 8; 98 6; 
 99 14; 100 212; 101 43; 102 78; 103 29; 
 104 33; 105 27; 106 173; 107 26; 108 18; 
 109 12; 110 7; 111 5; 112 3; 113 45; 
 114 30; 115 22; 116 56; 117 61; 118 98; 
 119 56; 120 66; 121 19; 122 19; 123 10; 
 124 7; 125 3; 126 2; 128 5; 129 17; 
 130 626; 131 142; 132 155; 133 77; 134 43; 
 135 24; 136 16; 137 8; 138 7; 139 3; 
 140 5; 141 3; 142 4; 143 6; 144 11; 
 145 17; 146 1000; 150 32; 151 12; 152 104; 
 153 17; 154 6; 155 2; 156 3; 157 3; 
 158 8; 159 5; 160 17; 161 34; 162 30; 
 163 60; 164 42; 165 17; 166 97; 167 17; 
 168 7; 169 2; 170 3; 171 3; 172 16; 
 173 10; 174 80; 175 22; 176 33; 177 64; 
 178 71; 179 68; 180 34; 181 9; 182 11; 
 183 4; 184 10; 185 2; 186 2; 187 3; 
 188 8; 189 16; 190 43; 191 74; 192 48; 
 193 26; 194 31; 195 9; 196 7; 197 2; 
 198 2; 199 1; 200 1; 201 3; 202 9; 
 203 41; 204 28; 205 37; 206 32; 207 19; 
 208 22; 209 7; 210 12; 211 3; 212 2; 
 213 1; 214 1; 215 2; 216 3; 217 15; 
 218 29; 219 61; 220 53; 221 29; 222 26; 
 223 12; 224 25; 225 6; 226 3; 227 1; 
 228 1; 229 1; 230 1; 231 2; 232 3; 
 233 7; 234 9; 235 14; 236 21; 237 24; 
 238 11; 239 5; 240 4; 241 2; 242 1; 
 243 1; 244 1; 245 6; 246 5; 247 5; 
 248 15; 249 27; 250 17; 251 19; 252 12; 
 253 5; 254 12; 255 5; 256 3; 257 1; 
 258 1; 259 1; 260 2; 261 6; 262 5; 
 263 27; 264 41; 265 45; 266 24; 267 10; 
 268 6; 269 3; 270 3; 271 1; 272 1; 
 273 1; 274 1; 275 2; 276 6; 277 13; 
 278 10; 279 16; 280 14; 281 9; 282 17; 
 283 6; 284 6; 285 2; 286 1; 287 1; 
 288 1; 289 3; 290 24; 291 78; 292 32; 
 293 32; 294 53; 295 32; 296 31; 297 10; 
 298 8; 299 3; 300 1; 301 1; 302 1; 
 303 1; 304 1; 305 2; 306 2; 307 10; 
 308 38; 309 24; 310 12; 311 6; 312 3; 
 313 1; 314 1; 315 1; 316 1; 317 1; 
 318 1; 319 1; 320 3; 321 2; 322 4; 
 323 6; 324 3; 325 2; 326 2; 327 1; 
 328 1; 329 1; 330 1; 331 1; 332 1; 
 333 1; 334 1; 335 6; 336 8; 337 19; 
 338 145; 339 49; 340 20; 341 5; 342 2; 
 343 1; 344 1; 345 1; 346 1; 347 1; 
 348 0; 349 1; 350 1; 351 6; 352 6; 
 353 8; 354 5; 355 2; 356 1; 357 0; 
 358 0; 359 0; 360 1; 361 1; 362 1; 
 363 1; 364 1; 365 2; 366 4; 367 22; 
 368 12; 369 21; 370 9; 371 4; 372 1; 
 373 1; 374 0; 375 1; 376 1; 377 1; 
 378 1; 379 2; 380 3; 381 16; 382 42; 
 383 623; 384 248; 385 118; 386 31; 387 8; 
 388 2; 389 1; 390 1; 391 1; 392 1; 
 393 1; 394 1; 395 3; 396 2; 397 3; 
 398 2; 399 1; 400 0; 402 0; 403 0; 
 404 0; 405 0; 406 0; 407 1; 408 1; 
 409 4; 410 15; 411 8; 412 4; 413 1; 
 414 1; 416 0; 422 0; 423 2; 424 4; 
 425 28; 426 29; 427 13; 428 5; 429 1; 
 430 0; 431 0; 432 0; 434 0; 435 0; 
 436 0; 437 0; 438 0; 439 1; 440 4; 
 441 32; 442 15; 443 7; 444 3; 445 1; 
 446 0; 447 0; 448 0; 449 0; 450 0; 
 451 0; 452 0; 453 0; 454 0; 455 0; 
 456 0; 457 0; 458 0; 459 0; 460 0; 
 461 0; 462 0; 463 0; 464 0; 465 0; 
 466 0; 467 0; 468 0; 469 0; 470 0; 
 471 0; 472 0; 473 0; 474 0; 475 0; 
 476 0; 477 0; 478 0; 479 0; 481 0; 
 482 0; 483 0; 484 0; 485 0; 486 0; 
 487 0; 488 0; 489 0; 490 0; 496 0; 
 497 1; 498 2; 499 14; 500 9; 501 5; 
 502 2; 503 0; 504 0; 506 0; 509 0; 
 510 0; 511 0; 512 1; 513 7; 514 29; 
 515 18; 516 9; 517 3; 518 1; 519 0; 
 520 0; 521 0; 529 0; 550 0; 571 0; 

Name: M001074_A243013-101-xxx_NA_871217,12_TRUE_MDN35_FAME_Tryptamine, N-acetyl-5-hydroxy- (3TMS)
Synon: MST N: Tryptamine, N-acetyl-5-hydroxy- (3TMS)
Synon: RI: 871217,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A243013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A243013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001074_DL-_correct
Synon: METB N: N-(2-(5-Hydroxy-1H-indol-3-yl)ethyl)acetamide
Synon: METB N: N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide
Synon: METB N: N-Acetyl-5-hydroxytryptamine
Synon: METB N: N-Acetyl-5-Hydroxytryptamine
Synon: METB N: N-acetylserotonin
Synon: METB N: N-Acetylserotonin
Synon: METB N: Tryptamine, N-acetyl-5-hydroxy-
Synon: METB CAS: 1210-83-9
Synon: METB KEGG: C00978
Synon: METB InChI: InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
Synon: METB InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9815ea13-8933-4ddf-b267-c1f44e48d15c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H38N2O2Si3
MW: 434,796
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2118
Num Peaks: 335
 70 17; 71 10; 72 36; 76 19; 77 32; 
 78 5; 79 10; 80 2; 81 2; 82 1; 
 83 9; 84 11; 85 7; 86 43; 87 11; 
 88 8; 89 12; 90 3; 91 6; 92 2; 
 93 5; 94 2; 95 3; 96 1; 97 2; 
 98 3; 99 3; 100 18; 101 17; 102 278; 
 103 41; 104 13; 105 8; 106 2; 107 4; 
 108 2; 109 2; 110 1; 111 1; 112 1; 
 113 5; 114 11; 115 45; 116 20; 117 15; 
 118 4; 119 10; 120 3; 121 7; 122 1; 
 123 1; 124 1; 125 1; 126 2; 127 8; 
 128 26; 129 53; 130 21; 131 22; 132 8; 
 133 22; 134 6; 135 6; 136 1; 137 1; 
 138 1; 139 1; 140 4; 141 7; 142 18; 
 143 12; 144 134; 145 29; 146 25; 150 1; 
 151 1; 152 1; 153 1; 154 12; 155 5; 
 156 24; 157 9; 158 8; 159 10; 160 14; 
 161 8; 162 4; 163 3; 164 1; 165 1; 
 166 1; 167 2; 168 3; 169 5; 170 15; 
 171 6; 172 18; 173 9; 174 17; 175 9; 
 176 4; 177 2; 178 1; 179 2; 180 1; 
 181 2; 182 5; 183 3; 184 13; 185 8; 
 186 35; 187 11; 188 20; 189 7; 190 6; 
 191 2; 192 1; 193 3; 194 1; 195 1; 
 196 3; 197 2; 198 10; 199 6; 200 28; 
 201 10; 202 121; 203 25; 204 11; 205 4; 
 206 2; 207 3; 208 1; 209 1; 210 3; 
 211 1; 212 4; 213 3; 214 12; 215 11; 
 216 53; 217 17; 218 25; 219 6; 220 3; 
 221 1; 222 1; 223 1; 224 1; 225 1; 
 226 2; 227 2; 228 5; 229 4; 230 26; 
 231 18; 232 16; 233 12; 234 4; 235 2; 
 236 1; 237 0; 238 0; 239 0; 240 1; 
 241 1; 242 3; 243 2; 244 8; 245 4; 
 246 6; 247 3; 248 3; 249 1; 250 1; 
 251 0; 252 0; 253 0; 254 1; 255 2; 
 256 3; 257 2; 258 7; 259 3; 260 18; 
 261 6; 262 4; 263 1; 264 1; 265 0; 
 266 0; 267 0; 268 0; 269 0; 270 2; 
 271 4; 272 5; 273 3; 274 7; 275 3; 
 276 3; 277 2; 278 1; 279 1; 280 0; 
 281 0; 282 0; 283 0; 284 0; 285 1; 
 286 4; 287 4; 288 34; 289 23; 290 1000; 
 291 288; 292 112; 293 21; 294 4; 295 1; 
 296 1; 297 1; 298 1; 299 1; 300 1; 
 301 3; 302 32; 303 312; 304 138; 305 48; 
 306 13; 307 3; 308 1; 309 1; 310 1; 
 311 1; 312 1; 313 1; 314 0; 315 0; 
 316 1; 317 1; 318 2; 319 1; 320 1; 
 323 0; 324 0; 325 0; 326 1; 327 1; 
 328 1; 329 1; 330 1; 331 3; 332 1; 
 333 0; 340 0; 341 0; 342 0; 343 2; 
 344 2; 345 3; 346 2; 347 1; 348 0; 
 355 0; 356 0; 357 0; 358 0; 359 1; 
 360 1; 361 2; 362 3; 363 1; 364 0; 
 365 0; 367 0; 372 0; 373 0; 374 0; 
 375 0; 376 0; 377 1; 378 7; 379 3; 
 380 2; 381 1; 382 0; 383 0; 384 0; 
 385 0; 387 0; 389 0; 390 0; 391 0; 
 392 0; 393 0; 394 0; 395 0; 396 0; 
 398 0; 399 0; 400 0; 401 0; 402 0; 
 403 0; 404 0; 405 0; 406 0; 417 0; 
 418 1; 419 24; 420 11; 421 5; 422 1; 
 423 0; 432 0; 433 3; 434 43; 435 19; 
 436 8; 437 2; 438 1; 439 0; 440 0; 
 441 0; 459 0; 460 0; 461 0; 476 0; 
 498 0; 515 0; 557 0; 560 0; 590 0; 

Name: M000077_A244001-101-xxx_NA_802294,06_TRUE_MDN35_FAME_Gluconic acid-6-phosphate (7TMS)
Synon: MST N: Gluconic acid-6-phosphate (7TMS)
Synon: RI: 802294,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A244001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A244001-101-xxx_
Synon: MST SEL MASS: 299|387|357|333|315
Synon: METB: M000077_DL-_correct
Synon: METB N: 6-O-phosphono-D-gluconic acid
Synon: METB N: 6-Phospho-D-gluconate
Synon: METB N: 6-phospho-D-gluconic acid
Synon: METB N: 6-Phosphogluconic acid
Synon: METB N: 6-phosphogluconic acid trisodium salt
Synon: METB N: Gluconic acid-6-phosphate
Synon: METB KEGG: C00345
Synon: METB MAPMAN: Gluconate-6-P
Synon: METB InChI: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)
Synon: METB InChIKey: BIRSGZKFKXLSJQ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Hexonic, phosphate)
Synon: METB: M000077_D-_preferred
Synon: METB N: 6-O-phosphono-D-gluconic acid
Synon: METB N: 6-Phospho-D-gluconate
Synon: METB N: 6-phospho-D-gluconic acid
Synon: METB N: 6-Phosphogluconic acid
Synon: METB N: 6-phosphogluconic acid trisodium salt
Synon: METB N: Gluconic acid-6-phosphate
Synon: METB KEGG: C00345
Synon: METB MAPMAN: Gluconate-6-P
Synon: METB InChI: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
Synon: METB InChIKey: BIRSGZKFKXLSJQ-SQOUGZDYSA-N
Synon: METB CLASS: Acid (Hexonic, phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6d09fc92-ca62-4b66-b9b7-af5c51477b22.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H69O10PSi7
MW: 781,403
CAS#: 28176-77-4
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2121
Num Peaks: 230
 76 44; 77 114; 81 65; 83 47; 85 44; 
 87 42; 89 45; 91 18; 97 27; 99 42; 
 101 293; 102 126; 103 227; 104 34; 105 30; 
 107 15; 111 36; 113 55; 114 13; 115 68; 
 116 208; 117 147; 118 27; 119 50; 121 20; 
 125 20; 127 27; 129 501; 130 103; 131 207; 
 132 36; 133 410; 134 55; 135 81; 136 10; 
 137 27; 141 22; 142 17; 143 202; 144 31; 
 145 65; 150 22; 151 49; 153 34; 155 22; 
 156 13; 157 154; 158 27; 159 24; 161 17; 
 163 22; 165 13; 167 14; 169 80; 170 18; 
 171 41; 173 13; 175 18; 177 19; 179 11; 
 181 32; 183 17; 187 9; 189 124; 190 32; 
 191 125; 192 29; 193 61; 194 16; 195 37; 
 196 9; 197 41; 198 9; 199 6; 201 9; 
 202 6; 203 38; 204 173; 205 76; 206 26; 
 207 124; 208 25; 209 21; 211 190; 212 32; 
 213 20; 214 5; 215 20; 217 356; 218 87; 
 219 75; 220 80; 221 85; 222 24; 223 14; 
 225 74; 226 16; 227 64; 228 20; 229 23; 
 230 49; 231 44; 232 11; 233 13; 234 6; 
 237 4; 241 16; 242 7; 243 96; 244 26; 
 245 46; 246 11; 247 84; 248 15; 249 12; 
 253 20; 255 9; 257 9; 259 49; 260 11; 
 261 7; 267 6; 269 31; 270 9; 271 41; 
 272 10; 273 8; 277 26; 278 12; 279 9; 
 283 38; 284 12; 285 39; 286 13; 287 9; 
 289 5; 291 32; 292 61; 293 26; 294 9; 
 295 4; 297 6; 298 46; 299 1000; 300 267; 
 301 137; 302 28; 303 10; 304 6; 305 84; 
 306 27; 307 16; 308 4; 313 27; 314 64; 
 315 475; 316 133; 317 83; 318 20; 319 20; 
 320 13; 321 12; 322 8; 328 26; 329 9; 
 330 7; 331 37; 332 19; 333 217; 334 73; 
 335 35; 336 10; 337 5; 341 30; 342 16; 
 343 12; 344 5; 345 8; 347 5; 349 6; 
 357 356; 358 114; 359 80; 360 26; 361 24; 
 362 5; 363 4; 369 21; 370 51; 371 26; 
 372 14; 373 29; 374 10; 375 8; 376 8; 
 379 4; 385 16; 386 105; 387 825; 388 319; 
 389 194; 390 56; 391 21; 392 6; 393 6; 
 405 6; 406 5; 407 5; 415 8; 423 12; 
 424 8; 429 4; 431 4; 433 15; 434 6; 
 435 10; 436 3; 449 5; 451 10; 452 5; 
 459 28; 460 11; 461 23; 462 7; 463 6; 
 471 86; 472 35; 473 23; 474 7; 539 3; 

Name: M000000_A244002-101-xxx_NA_853396,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 853396,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A244002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A244002-101-xxx_
Synon: MST SEL MASS: 159|204|217|233|277
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9398caa8-9c37-4ad3-97c3-81d4d3a3bac9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2122
Num Peaks: 75
 70 4; 71 6; 72 10; 76 12; 83 3; 
 85 7; 87 4; 89 13; 101 17; 103 73; 
 104 6; 105 3; 113 6; 115 6; 116 17; 
 117 48; 119 10; 127 4; 129 71; 131 19; 
 133 35; 143 21; 144 4; 145 6; 155 5; 
 159 431; 160 52; 161 24; 162 5; 169 18; 
 173 4; 177 4; 189 39; 190 12; 191 54; 
 192 13; 193 6; 203 8; 204 1000; 205 175; 
 206 92; 215 6; 217 185; 218 50; 219 23; 
 220 6; 231 18; 233 126; 234 22; 235 12; 
 243 12; 245 4; 248 8; 257 3; 259 4; 
 271 11; 277 24; 278 7; 279 11; 291 7; 
 292 7; 299 11; 305 18; 306 7; 307 4; 
 315 3; 317 4; 319 8; 332 5; 333 8; 
 345 4; 361 25; 362 10; 363 7; 387 7; 

Name: M000309_A244005-101-xxx_NA_914562_TRUE_MDN35_FAME_Purine, 6-benzylamino- (2TMS)
Synon: MST N: Purine, 6-benzylamino- (2TMS)
Synon: RI: 914562
Synon: RI MDN35 FAME: TRUE
Synon: MST: A244005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A244005-101-xxx_
Synon: MST SEL MASS: 296|354|178|91|369
Synon: METB: M000309_NA_preferred
Synon: METB N: 6-(benzylamino)purine
Synon: METB N: 6-[(phenylmethyl)amino]-9H-purine
Synon: METB N: 6-BAP
Synon: METB N: 6-Benzylaminopurine
Synon: METB N: Adenine, N6-benzyl-
Synon: METB N: BA
Synon: METB N: BAP
Synon: METB N: benzyladenine
Synon: METB N: Cytokinin B
Synon: METB N: N(6)-(benzylamino)purine
Synon: METB N: N6-Benzyladenine
Synon: METB N: N-benzyl-9H-purin-6-amine
Synon: METB N: N-benzyladenine
Synon: METB N: Purin-6-amine, N-(phenylmethyl)-, 1H-
Synon: METB N: Purine, 6-benzylamino-
Synon: METB CAS: 1214-39-7
Synon: METB KEGG: C11263
Synon: METB MAPMAN: 6-Benzylaminopurine
Synon: METB InChI: InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
Synon: METB InChIKey: NWBJYWHLCVSVIJ-UHFFFAOYSA-N
Synon: METB CLASS: Purine (Cytokinine)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4b262326-27c6-42fc-b557-667d7bd09231.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H27N5Si2
MW: 369,612
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2123
Num Peaks: 253
 70 61; 71 32; 72 105; 76 10; 77 39; 
 78 12; 79 26; 80 6; 81 6; 82 7; 
 83 11; 84 186; 85 51; 86 29; 87 6; 
 88 3; 89 44; 90 22; 91 1000; 92 89; 
 93 29; 94 13; 95 19; 96 12; 97 15; 
 98 28; 99 50; 100 48; 101 14; 102 8; 
 103 12; 104 18; 105 26; 106 89; 107 19; 
 108 5; 109 10; 110 10; 111 35; 112 11; 
 113 8; 114 6; 115 9; 116 20; 117 15; 
 118 6; 119 38; 120 20; 121 33; 122 13; 
 123 28; 124 24; 125 12; 126 11; 127 6; 
 128 6; 129 7; 130 27; 131 12; 132 13; 
 133 10; 134 8; 135 43; 136 19; 137 14; 
 138 17; 139 7; 140 7; 141 19; 142 12; 
 143 14; 144 6; 145 11; 146 18; 150 31; 
 151 24; 152 9; 153 6; 154 7; 155 10; 
 156 7; 157 37; 158 10; 159 5; 160 5; 
 161 8; 162 35; 163 17; 164 20; 165 23; 
 166 9; 167 18; 168 10; 169 8; 170 11; 
 171 18; 172 6; 173 3; 174 4; 175 4; 
 176 14; 177 32; 178 443; 179 77; 180 25; 
 181 9; 182 7; 183 6; 184 3; 185 8; 
 186 2; 187 2; 188 1; 189 2; 190 5; 
 191 30; 192 23; 193 23; 194 14; 195 12; 
 196 9; 197 16; 198 4; 199 4; 200 3; 
 201 6; 202 2; 203 1; 204 9; 205 5; 
 206 19; 207 7; 208 13; 209 8; 210 5; 
 211 3; 212 4; 213 2; 214 1; 215 1; 
 216 0; 217 1; 218 3; 219 2; 220 7; 
 221 34; 222 36; 223 21; 224 53; 225 11; 
 226 7; 227 3; 228 2; 229 1; 230 1; 
 231 1; 232 1; 233 2; 234 2; 235 8; 
 236 38; 237 25; 238 12; 239 9; 240 4; 
 241 2; 242 1; 243 1; 247 1; 248 6; 
 249 46; 250 18; 251 7; 252 4; 253 11; 
 254 10; 255 11; 256 3; 257 1; 258 1; 
 260 1; 261 1; 262 5; 263 152; 264 156; 
 265 50; 266 34; 267 9; 268 3; 269 18; 
 270 12; 271 3; 276 4; 277 4; 278 143; 
 279 36; 280 25; 281 26; 282 19; 283 5; 
 284 1; 292 26; 293 7; 294 8; 295 13; 
 296 615; 297 147; 298 38; 299 6; 310 0; 
 311 1; 312 1; 313 1; 314 1; 324 1; 
 325 1; 326 1; 327 4; 328 3; 329 1; 
 330 1; 337 2; 338 32; 339 18; 340 7; 
 341 2; 342 1; 343 1; 344 1; 345 1; 
 346 1; 347 1; 348 1; 349 1; 350 1; 
 351 2; 352 6; 353 24; 354 460; 355 152; 
 356 55; 357 11; 358 2; 363 1; 365 1; 
 366 1; 367 6; 368 90; 369 536; 370 170; 
 371 60; 372 12; 373 2; 

Name: M001167_A244006-101-xxx_NA_833476,81_TRUE_MDN35_FAME_Nivalenol (4TMS)
Synon: MST N: Nivalenol (4TMS)
Synon: RI: 833476,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A244006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A244006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001167_NA_correct
Synon: METB N: nivalenol
Synon: METB N: Nivalenol
Synon: METB KEGG: C06080
Synon: METB InChI: InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15+/m1/s1
Synon: METB InChIKey: UKOTXHQERFPCBU-XBXCNEFVSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/72ef0309-cda2-49d5-ba34-4e7ac4808f8f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H52O7Si4
MW: 601,040
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2124
Num Peaks: 404
 70 14; 71 13; 72 72; 76 50; 77 80; 
 78 14; 79 43; 80 7; 81 24; 82 7; 
 83 32; 84 5; 85 19; 86 5; 87 24; 
 88 9; 89 48; 90 6; 91 94; 92 16; 
 93 22; 94 11; 95 79; 96 9; 97 36; 
 98 7; 99 23; 100 4; 101 53; 102 17; 
 103 1000; 104 98; 105 104; 106 12; 107 27; 
 108 10; 109 21; 110 4; 111 25; 112 5; 
 113 16; 114 5; 115 63; 116 41; 117 107; 
 118 17; 119 58; 120 13; 121 21; 122 11; 
 123 27; 124 4; 125 17; 126 5; 127 36; 
 128 40; 129 119; 130 26; 131 79; 132 18; 
 133 169; 134 24; 135 33; 136 7; 137 28; 
 138 4; 139 12; 140 4; 141 43; 142 18; 
 143 146; 144 29; 145 43; 146 12; 150 12; 
 151 28; 152 8; 153 17; 154 8; 155 36; 
 156 34; 157 82; 158 25; 159 53; 160 19; 
 161 31; 162 7; 163 21; 164 5; 165 35; 
 166 23; 167 38; 168 21; 169 60; 171 96; 
 172 57; 173 31; 174 12; 175 22; 176 6; 
 177 26; 178 6; 179 44; 180 46; 181 75; 
 182 74; 183 72; 184 51; 185 39; 186 25; 
 187 63; 188 17; 189 40; 190 10; 191 415; 
 192 86; 193 145; 194 32; 195 52; 196 53; 
 197 64; 198 21; 199 96; 200 32; 201 20; 
 202 6; 203 29; 204 76; 205 69; 206 23; 
 207 57; 208 27; 209 54; 210 15; 211 16; 
 212 27; 213 21; 214 7; 215 15; 216 24; 
 217 74; 218 39; 219 37; 220 15; 221 24; 
 222 10; 223 15; 224 14; 225 7; 226 3; 
 227 7; 228 5; 229 22; 230 37; 231 112; 
 232 42; 233 78; 234 22; 235 18; 236 6; 
 237 7; 238 3; 239 4; 240 5; 241 8; 
 242 6; 243 34; 244 31; 245 90; 246 45; 
 247 73; 248 22; 249 17; 250 5; 251 6; 
 252 2; 253 8; 254 4; 255 11; 256 11; 
 257 34; 258 23; 259 87; 260 38; 261 111; 
 262 39; 263 27; 264 7; 265 6; 266 3; 
 267 13; 268 11; 269 22; 270 18; 271 27; 
 272 24; 273 57; 274 44; 275 54; 276 24; 
 277 31; 278 9; 279 7; 280 3; 281 17; 
 282 11; 283 19; 284 11; 285 23; 286 21; 
 287 46; 288 16; 289 145; 290 52; 291 30; 
 292 8; 293 12; 294 4; 295 34; 296 12; 
 297 13; 298 7; 299 25; 300 9; 301 12; 
 302 27; 303 14; 304 5; 305 7; 306 4; 
 307 6; 308 4; 309 4; 310 2; 311 3; 
 312 3; 313 3; 314 2; 315 4; 316 2; 
 317 8; 318 6; 319 11; 320 5; 321 10; 
 322 4; 323 15; 324 5; 325 3; 326 2; 
 327 2; 328 1; 329 2; 330 4; 331 9; 
 332 6; 333 13; 334 7; 335 13; 336 5; 
 337 4; 338 2; 339 1; 340 1; 341 1; 
 342 1; 343 2; 344 3; 345 10; 346 9; 
 347 24; 348 11; 349 33; 350 12; 351 12; 
 352 4; 353 2; 354 1; 355 1; 356 1; 
 357 4; 358 2; 359 7; 360 4; 361 20; 
 362 20; 363 19; 364 13; 365 9; 366 3; 
 367 1; 368 1; 369 1; 370 1; 371 1; 
 372 1; 373 2; 374 3; 375 7; 376 4; 
 377 14; 378 7; 379 32; 380 11; 381 5; 
 382 2; 383 5; 384 2; 385 2; 386 1; 
 387 2; 388 1; 389 3; 390 4; 391 9; 
 392 18; 393 7; 394 3; 395 1; 396 0; 
 397 0; 398 0; 399 0; 401 0; 402 1; 
 403 1; 404 1; 405 3; 406 2; 407 4; 
 408 1; 409 1; 412 0; 413 5; 414 2; 
 415 1; 416 0; 417 0; 418 0; 419 3; 
 420 5; 421 4; 422 2; 423 1; 424 0; 
 425 0; 429 0; 430 0; 433 0; 434 1; 
 435 2; 436 1; 437 1; 438 1; 439 1; 
 440 0; 441 0; 447 0; 448 0; 449 1; 
 450 1; 451 1; 452 1; 453 1; 454 1; 
 455 0; 456 0; 462 0; 463 0; 464 1; 
 465 2; 466 2; 467 3; 468 2; 469 1; 
 470 0; 471 0; 477 0; 478 0; 479 0; 
 480 1; 481 1; 482 8; 483 4; 484 2; 
 485 0; 492 0; 493 0; 494 1; 495 3; 
 496 2; 497 1; 498 0; 509 2; 510 6; 
 511 4; 512 1; 513 0; 571 0; 584 1; 
 585 3; 586 2; 587 1; 600 1; 

Name: M001075_A244007-101-xxx_NA_853120_TRUE_MDN35_FAME_Tryptophan, 5-hydroxy- (4TMS)
Synon: MST N: Tryptophan, 5-hydroxy- (4TMS)
Synon: RI: 853120
Synon: RI MDN35 FAME: TRUE
Synon: MST: A244007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A244007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001075_L-_correct
Synon: METB N: (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Synon: METB N: 5-hydroxy-L-tryptophan
Synon: METB N: 5-Hydroxy-L-tryptophan
Synon: METB N: 5-Hydroxy-L-Tryptophan
Synon: METB N: 5-hydroxytryptophan L-form
Synon: METB N: Cincofarm
Synon: METB N: L-5-hydroxytryptophan
Synon: METB N: Levothym
Synon: METB N: oxitriptan
Synon: METB N: Tript-OH
Synon: METB N: Tryptophan, 5-hydroxy-
Synon: METB CAS: 4350-09-8
Synon: METB KEGG: C00643
Synon: METB InChI: InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
Synon: METB InChIKey: LDCYZAJDBXYCGN-VIFPVBQESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6f0a1db6-3f60-4387-9154-c2ba0a83f6ac.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H44N2O3Si4
MW: 508,950
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2125
Num Peaks: 330
 70 9; 71 6; 72 29; 76 12; 77 19; 
 78 2; 79 2; 81 1; 82 1; 83 5; 
 84 11; 85 6; 86 16; 87 7; 88 3; 
 89 7; 90 2; 91 4; 92 1; 93 3; 
 94 1; 95 2; 96 1; 97 1; 98 2; 
 99 3; 100 124; 101 48; 102 18; 103 17; 
 104 3; 105 6; 106 1; 107 2; 108 1; 
 109 1; 110 1; 111 1; 112 1; 113 3; 
 114 4; 115 21; 116 8; 117 15; 118 5; 
 119 8; 120 2; 121 4; 122 1; 123 1; 
 124 0; 125 0; 126 1; 127 3; 128 15; 
 129 23; 130 25; 131 30; 132 42; 133 33; 
 134 9; 135 5; 136 1; 137 1; 138 1; 
 139 0; 140 2; 141 3; 142 10; 143 8; 
 144 13; 145 11; 146 23; 150 2; 151 1; 
 152 1; 153 1; 154 4; 155 3; 156 8; 
 157 4; 158 7; 159 13; 160 11; 161 6; 
 162 4; 163 4; 164 1; 165 1; 166 1; 
 167 1; 168 2; 169 3; 170 9; 171 4; 
 172 16; 173 6; 174 15; 175 9; 176 6; 
 177 3; 178 1; 179 2; 180 1; 181 1; 
 182 3; 183 2; 184 10; 185 6; 186 28; 
 187 10; 188 11; 189 5; 190 16; 191 5; 
 192 2; 193 3; 194 1; 195 1; 196 5; 
 197 2; 198 5; 199 4; 200 19; 201 9; 
 202 138; 203 40; 204 29; 205 10; 206 3; 
 207 3; 208 1; 209 1; 210 1; 211 1; 
 212 2; 213 3; 214 6; 215 6; 216 18; 
 217 12; 218 95; 219 23; 220 10; 221 3; 
 222 2; 223 1; 224 1; 225 1; 226 1; 
 227 2; 228 3; 229 4; 230 11; 231 5; 
 232 8; 233 8; 234 3; 235 2; 236 1; 
 237 0; 238 0; 239 0; 240 1; 241 1; 
 242 2; 243 2; 244 5; 245 3; 246 8; 
 247 3; 248 6; 249 2; 250 1; 251 1; 
 252 0; 253 0; 254 1; 255 1; 256 2; 
 257 2; 258 4; 259 3; 260 19; 261 7; 
 262 5; 263 2; 264 1; 265 0; 266 0; 
 267 0; 268 0; 269 0; 270 1; 271 1; 
 272 2; 273 2; 274 5; 275 3; 276 6; 
 277 3; 278 7; 279 2; 280 1; 281 0; 
 282 0; 283 0; 284 0; 285 0; 286 2; 
 287 5; 288 33; 289 28; 290 1000; 291 398; 
 292 154; 293 40; 294 8; 295 2; 296 1; 
 297 0; 298 0; 299 0; 300 1; 301 1; 
 302 2; 303 3; 304 4; 305 1; 306 0; 
 307 0; 308 0; 309 0; 310 0; 311 0; 
 312 0; 313 1; 314 1; 315 1; 316 1; 
 317 1; 318 8; 319 2; 320 1; 325 0; 
 326 0; 327 0; 328 0; 329 2; 330 2; 
 331 1; 332 0; 333 0; 334 0; 341 0; 
 342 0; 343 0; 344 0; 345 0; 346 0; 
 347 0; 348 0; 349 0; 350 0; 352 0; 
 358 0; 359 0; 360 0; 361 0; 362 1; 
 363 0; 364 0; 365 0; 366 0; 374 0; 
 375 1; 376 1; 377 1; 378 0; 379 0; 
 385 0; 388 0; 389 1; 390 3; 391 7; 
 392 3; 393 1; 394 1; 395 0; 396 0; 
 398 0; 399 0; 400 0; 401 0; 402 1; 
 403 9; 404 4; 405 2; 406 1; 416 0; 
 417 1; 418 1; 419 1; 420 0; 421 0; 
 434 0; 435 0; 436 0; 463 0; 464 0; 
 465 3; 466 2; 467 1; 468 0; 469 0; 
 475 0; 476 0; 477 0; 491 0; 492 1; 
 493 5; 494 3; 495 1; 496 0; 497 0; 
 506 0; 507 0; 508 1; 509 1; 510 0; 

Name: M000000_A244010-101-xxx_NA_856711,25_PRED_MDN35_FAME_NA244010
Synon: MST N: NA244010
Synon: RI: 856711,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A244010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A244010-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ba8e853f-9a06-4d61-8677-f2d2ca270c99.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2126
Num Peaks: 224
 70 15; 71 17; 72 60; 76 48; 77 51; 
 78 11; 79 18; 80 14; 81 239; 82 20; 
 83 20; 84 10; 85 41; 86 27; 87 27; 
 88 6; 89 228; 90 16; 91 23; 92 1; 
 93 3; 94 28; 95 55; 96 2; 97 12; 
 98 2; 99 55; 100 67; 101 296; 102 53; 
 103 310; 104 24; 105 99; 106 23; 107 40; 
 108 5; 109 322; 110 35; 111 101; 112 15; 
 113 25; 114 40; 115 32; 116 106; 117 518; 
 118 40; 119 34; 120 2; 121 41; 122 8; 
 123 73; 124 5; 125 4; 126 2; 127 14; 
 128 10; 129 358; 130 72; 131 105; 132 6; 
 133 234; 134 24; 135 27; 137 2; 138 24; 
 139 32; 140 2; 141 5; 142 14; 143 61; 
 144 5; 145 44; 146 2; 150 2; 151 15; 
 152 4; 153 7; 154 6; 155 27; 156 7; 
 157 66; 158 26; 159 12; 160 149; 161 1000; 
 162 109; 163 61; 164 2; 165 4; 166 0; 
 167 17; 168 13; 169 43; 170 5; 171 0; 
 172 2; 173 12; 174 3; 175 9; 176 1; 
 177 2; 179 0; 180 6; 181 2; 182 14; 
 183 469; 184 64; 185 20; 186 4; 189 27; 
 190 1; 191 102; 192 14; 193 8; 195 371; 
 196 62; 197 69; 198 16; 199 1; 200 1; 
 201 1; 203 8; 204 17; 205 16; 206 3; 
 207 6; 208 0; 209 11; 210 6; 211 3; 
 212 6; 213 1; 214 0; 215 6; 216 6; 
 217 169; 218 27; 219 11; 222 0; 223 1; 
 225 1; 227 7; 228 2; 229 1; 230 4; 
 231 48; 232 9; 233 24; 234 3; 235 1; 
 237 16; 240 1; 241 2; 242 1; 243 15; 
 244 7; 245 1; 246 1; 247 13; 248 2; 
 249 0; 253 2; 256 1; 257 1; 258 1; 
 260 0; 262 0; 269 0; 270 14; 271 203; 
 272 42; 273 12; 274 2; 276 1; 282 1; 
 283 13; 287 0; 289 1; 294 1; 296 1; 
 302 1; 304 1; 305 1; 315 0; 316 1; 
 318 0; 319 2; 327 1; 328 1; 329 1; 
 337 0; 341 1; 355 6; 356 0; 360 1; 
 372 0; 373 1; 394 0; 405 0; 406 0; 
 410 1; 414 1; 437 0; 440 0; 445 19; 
 446 4; 456 1; 486 0; 513 0; 524 0; 
 528 0; 541 0; 546 0; 557 0; 562 0; 
 563 0; 574 1; 576 1; 578 0; 580 1; 
 586 0; 588 0; 592 0; 595 1; 

Name: M000489_A245001-101-xxx_NA_839964,75_TRUE_MDN35_FAME_Eicosanoic acid (1TMS)
Synon: MST N: Eicosanoic acid (1TMS)
Synon: RI: 839964,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A245001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A245001-101-xxx_
Synon: MST SEL MASS: 369|384|117|201|145
Synon: METB: M000489_n-_preferred
Synon: METB N: 20:0
Synon: METB N: arachidic acid
Synon: METB N: Arachidic acid
Synon: METB N: arachidinic acid
Synon: METB N: Arachinsaeure
Synon: METB N: CH3-[CH2]18-COOH
Synon: METB N: Eicosanoic acid
Synon: METB N: Eicosanoic acid, n-
Synon: METB N: eicosoic acid
Synon: METB N: icosanoic acid
Synon: METB N: n-eicosanoic acid
Synon: METB N: N-eicosanoic acid
Synon: METB CAS: 506-30-9
Synon: METB KEGG: C02064
Synon: METB InChI: InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)
Synon: METB InChIKey: VKOBVWXKNCXXDE-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7fc9eee3-ed3e-4480-bb5e-04c0afbbbf58.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H48O2Si
MW: 384,712
CAS#: NA
Comment: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2128
Num Peaks: 60
 70 32; 71 111; 72 47; 76 58; 77 58; 
 79 38; 81 80; 82 35; 83 105; 84 39; 
 85 57; 86 12; 88 29; 89 28; 93 32; 
 95 73; 97 75; 98 50; 99 39; 105 34; 
 107 15; 109 23; 111 43; 112 25; 113 13; 
 116 44; 117 1000; 118 90; 119 38; 121 15; 
 127 14; 129 443; 130 49; 131 122; 132 423; 
 133 93; 134 26; 141 22; 143 33; 145 282; 
 146 37; 159 31; 160 10; 171 19; 185 31; 
 187 22; 201 55; 202 15; 213 6; 216 9; 
 227 8; 241 7; 299 10; 341 23; 368 11; 
 369 188; 370 61; 371 16; 384 29; 385 11; 

Name: M000000_A245002-101-xxx_NA_854760,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 854760,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A245002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A245002-101-xxx_
Synon: MST SEL MASS: 360|245|430|520|592
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2652d0e5-146e-45a5-8dcc-7605dbba40c0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2129
Num Peaks: 25
 89 364; 101 117; 103 854; 104 102; 131 184; 
 133 571; 191 190; 201 73; 204 191; 205 556; 
 240 59; 242 154; 245 1000; 246 155; 247 235; 
 316 110; 360 661; 361 241; 362 109; 401 132; 
 402 74; 430 501; 432 66; 520 183; 521 110; 

Name: M000723_A245003-101-xxx_NA_855501,69_PRED_MDN35_FAME_Heneicosanoic acid methylester
Synon: MST N: Heneicosanoic acid methylester
Synon: RI: 855501,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A245003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A245003-101-xxx_
Synon: MST SEL MASS: 340|297|74|87|143
Synon: METB: M000723_n-_preferred
Synon: METB N: Heneicosanoic acid methylester
Synon: METB N: Heneicosanoic acid methylester, n-
Synon: METB CAS: 6064-90-0
Synon: METB InChI: InChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-2/h3-21H2,1-2H3
Synon: METB InChIKey: AJRICDSAJQHDSD-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dd756147-0a3c-49ea-824f-44c57adee745.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H44O2
MW: 340,584
CAS#: 6064-90-0
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2130
Num Peaks: 62
 70 80; 71 323; 76 23; 81 63; 82 36; 
 83 236; 84 80; 85 178; 87 1000; 88 83; 
 95 58; 96 16; 97 175; 98 58; 99 79; 
 101 118; 102 12; 107 13; 109 32; 110 25; 
 111 116; 112 41; 113 47; 115 42; 116 26; 
 121 23; 123 17; 125 76; 126 19; 127 36; 
 129 127; 130 33; 135 19; 137 12; 139 29; 
 143 333; 144 29; 153 42; 157 44; 167 12; 
 168 9; 171 36; 185 90; 186 16; 199 108; 
 200 15; 213 29; 227 31; 228 9; 241 96; 
 242 15; 255 67; 269 16; 283 28; 284 7; 
 297 135; 298 22; 309 36; 311 29; 312 9; 
 340 188; 341 51; 

Name: M000774_A245007-101-xxx_NA_794030,12_TRUE_MDN35_FAME_Neuraminic acid, N-acetyl- (7TMS)
Synon: MST N: Neuraminic acid, N-acetyl- (7TMS)
Synon: RI: 794030,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A245007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A245007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000774_D-_correct
Synon: METB N: 5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid
Synon: METB N: 5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid
Synon: METB N: 5-N-ACETYL-BETA-D-NEURAMINIC ACID
Synon: METB N: beta-Neu5Ac
Synon: METB N: Lactaminic acid
Synon: METB N: N-acetyl-beta-neuraminic acid
Synon: METB N: N-acetylneuraminic acid
Synon: METB N: N-Acetylneuraminic acid
Synon: METB N: NAN
Synon: METB N: Neuraminic acid, N-acetyl-
Synon: METB N: Sialic acid
Synon: METB CAS: 131-48-6
Synon: METB KEGG: C00270
Synon: METB InChI: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
Synon: METB InChIKey: SQVRNKJHWKZAKO-PFQGKNLYSA-N
Synon: METB CLASS: Acid (Nonulosonic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d5921b1e-fed4-478a-843d-0b2601637986.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C32H75NO9Si7
MW: 814,538
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2131
Num Peaks: 451
 70 32; 71 26; 72 134; 76 79; 77 95; 
 78 12; 79 26; 80 40; 81 117; 82 28; 
 83 26; 84 30; 85 32; 86 14; 87 31; 
 88 15; 89 97; 90 13; 91 12; 92 10; 
 93 13; 94 17; 95 19; 96 57; 97 12; 
 98 13; 99 40; 100 57; 101 131; 102 68; 
 103 573; 104 58; 105 35; 106 10; 107 10; 
 108 30; 109 16; 110 11; 111 20; 112 13; 
 113 37; 114 284; 115 134; 116 287; 117 482; 
 118 61; 119 44; 120 11; 121 5; 122 9; 
 123 5; 124 10; 125 10; 126 13; 127 30; 
 128 57; 129 169; 130 59; 131 173; 132 80; 
 133 311; 134 48; 135 32; 136 27; 137 6; 
 138 4; 139 7; 140 24; 141 20; 142 39; 
 143 299; 144 91; 145 40; 146 15; 150 28; 
 151 18; 152 18; 153 27; 154 21; 155 36; 
 156 128; 157 76; 158 29; 159 18; 160 7; 
 161 18; 162 5; 163 19; 164 5; 165 4; 
 166 12; 167 11; 168 36; 169 56; 170 41; 
 171 28; 172 38; 173 22; 174 12; 175 31; 
 176 8; 177 15; 178 5; 179 17; 180 17; 
 181 25; 182 24; 183 13; 184 19; 185 9; 
 186 16; 187 16; 188 21; 189 65; 190 38; 
 191 118; 192 26; 193 17; 194 14; 195 11; 
 196 23; 197 14; 198 11; 199 5; 200 6; 
 201 15; 202 11; 203 23; 204 240; 205 187; 
 206 53; 207 44; 208 15; 209 10; 210 10; 
 211 5; 212 5; 213 3; 214 18; 215 17; 
 216 39; 217 319; 218 74; 219 39; 220 14; 
 221 51; 222 19; 223 14; 224 9; 225 7; 
 226 5; 227 6; 228 15; 229 13; 230 116; 
 231 64; 232 40; 233 19; 234 7; 235 5; 
 236 3; 237 3; 238 5; 239 6; 240 20; 
 241 17; 242 16; 243 48; 244 62; 245 1000; 
 246 256; 247 106; 248 20; 249 7; 250 4; 
 251 3; 252 2; 253 3; 254 7; 255 8; 
 256 14; 257 17; 258 132; 259 41; 260 16; 
 261 10; 262 4; 263 3; 264 4; 265 6; 
 266 4; 267 13; 268 9; 269 7; 270 15; 
 271 17; 272 18; 273 16; 274 11; 275 4; 
 276 2; 277 4; 278 3; 279 6; 280 3; 
 281 2; 282 4; 283 3; 284 19; 285 65; 
 286 25; 287 10; 288 3; 289 2; 290 2; 
 291 8; 292 7; 293 5; 294 4; 295 10; 
 296 7; 297 5; 298 12; 299 5; 300 6; 
 301 1; 302 1; 303 2; 304 3; 305 19; 
 306 8; 307 24; 308 9; 309 5; 310 4; 
 311 2; 312 3; 313 3; 314 4; 315 2; 
 316 2; 317 5; 318 6; 319 20; 320 9; 
 321 12; 322 6; 323 4; 324 2; 325 1; 
 326 8; 327 2; 328 3; 329 2; 330 4; 
 331 9; 332 8; 333 32; 334 14; 335 11; 
 336 5; 337 2; 338 2; 339 1; 340 1; 
 341 1; 342 1; 343 4; 344 5; 345 6; 
 346 10; 347 5; 348 4; 349 2; 350 1; 
 351 0; 352 1; 353 1; 354 1; 356 6; 
 357 3; 358 4; 359 5; 360 12; 361 10; 
 362 6; 363 3; 364 1; 366 0; 367 0; 
 368 1; 369 1; 370 1; 371 5; 372 50; 
 373 24; 374 15; 375 20; 376 12; 377 6; 
 378 2; 379 1; 380 1; 382 1; 383 1; 
 384 4; 385 52; 386 27; 387 46; 388 30; 
 389 12; 390 5; 391 2; 392 1; 393 0; 
 394 1; 395 0; 396 1; 397 1; 398 1; 
 399 2; 400 7; 401 3; 402 3; 403 1; 
 404 2; 405 1; 406 2; 407 2; 410 1; 
 411 1; 412 2; 413 2; 414 1; 415 1; 
 416 4; 417 2; 418 1; 419 1; 421 0; 
 422 0; 423 0; 425 0; 426 2; 427 2; 
 428 4; 429 1; 430 1; 431 1; 432 1; 
 433 1; 435 1; 438 0; 441 0; 443 0; 
 444 0; 445 1; 446 1; 447 1; 448 2; 
 449 2; 450 1; 451 1; 454 1; 455 1; 
 458 1; 459 2; 460 3; 461 2; 462 3; 
 463 2; 464 4; 465 1; 466 1; 469 0; 
 471 0; 472 0; 473 0; 474 4; 475 20; 
 476 16; 477 18; 478 10; 479 4; 480 2; 
 481 1; 484 0; 487 1; 488 1; 489 8; 
 490 6; 491 4; 492 3; 493 1; 494 1; 
 500 0; 502 1; 503 1; 504 1; 505 4; 
 506 15; 507 10; 508 5; 509 1; 510 1; 
 511 0; 513 0; 514 0; 515 0; 516 2; 
 517 2; 518 2; 519 2; 520 1; 521 1; 
 522 1; 523 0; 527 0; 528 0; 530 1; 
 533 0; 536 1; 537 0; 540 0; 543 0; 
 544 1; 545 0; 547 0; 548 1; 551 0; 
 557 0; 559 1; 563 0; 564 0; 565 1; 
 566 0; 567 0; 569 0; 574 0; 576 0; 
 578 1; 580 0; 581 0; 582 0; 583 0; 
 590 0; 591 1; 592 1; 593 0; 595 0; 
 599 1; 

Name: M001075_A245008-101-xxx_NA_860871,25_PRED_MDN35_FAME_Tryptophan, 5-hydroxy- (3TMS) BP
Synon: MST N: Tryptophan, 5-hydroxy- (3TMS) BP
Synon: RI: 860871,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A245008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A245008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001075_L-_correct
Synon: METB N: (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Synon: METB N: 5-hydroxy-L-tryptophan
Synon: METB N: 5-Hydroxy-L-tryptophan
Synon: METB N: 5-Hydroxy-L-Tryptophan
Synon: METB N: 5-hydroxytryptophan L-form
Synon: METB N: Cincofarm
Synon: METB N: L-5-hydroxytryptophan
Synon: METB N: Levothym
Synon: METB N: oxitriptan
Synon: METB N: Tript-OH
Synon: METB N: Tryptophan, 5-hydroxy-
Synon: METB CAS: 4350-09-8
Synon: METB KEGG: C00643
Synon: METB InChI: InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
Synon: METB InChIKey: LDCYZAJDBXYCGN-VIFPVBQESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/deee6c92-3edd-47d0-bc66-a0cf7ee18b43.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H36N2O3Si3
MW: 436,769
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2132
Num Peaks: 237
 70 12; 71 9; 72 27; 76 35; 77 45; 
 78 6; 79 6; 82 1; 83 9; 84 15; 
 85 7; 86 13; 87 45; 88 9; 89 12; 
 90 2; 91 17; 92 3; 93 7; 94 2; 
 95 2; 98 1; 99 2; 100 23; 101 18; 
 102 18; 103 19; 104 3; 105 6; 106 1; 
 107 2; 108 0; 109 2; 110 1; 111 0; 
 113 1; 114 3; 115 21; 116 7; 117 8; 
 118 6; 119 7; 120 2; 121 4; 123 0; 
 125 0; 126 1; 127 4; 128 18; 129 7; 
 130 43; 131 42; 132 12; 133 16; 134 5; 
 135 4; 136 0; 137 0; 140 2; 141 3; 
 142 10; 143 8; 144 10; 145 10; 146 63; 
 150 1; 151 0; 152 4; 153 0; 154 4; 
 155 4; 156 11; 157 7; 158 5; 159 6; 
 160 6; 161 5; 162 2; 163 1; 164 0; 
 165 0; 166 0; 167 1; 168 1; 169 3; 
 170 9; 171 5; 172 16; 173 6; 174 12; 
 175 7; 176 8; 177 2; 178 1; 179 0; 
 181 0; 182 3; 183 1; 184 9; 185 6; 
 186 25; 187 10; 188 9; 189 4; 190 6; 
 191 2; 192 1; 193 2; 194 1; 195 0; 
 196 1; 197 1; 198 4; 199 3; 200 15; 
 201 7; 202 106; 203 24; 204 23; 205 6; 
 206 2; 207 3; 208 0; 209 0; 211 1; 
 212 2; 213 2; 214 8; 215 6; 216 14; 
 217 10; 218 0; 219 12; 220 14; 221 4; 
 222 1; 223 0; 226 0; 227 1; 228 2; 
 229 3; 230 12; 231 14; 232 8; 233 7; 
 234 2; 235 1; 236 0; 239 0; 241 0; 
 242 2; 243 1; 244 3; 245 4; 246 7; 
 247 3; 248 1; 249 0; 256 1; 257 2; 
 258 4; 259 2; 260 15; 261 5; 262 5; 
 263 1; 264 1; 270 0; 271 0; 272 2; 
 273 1; 274 4; 275 2; 276 4; 277 3; 
 278 3; 279 1; 281 0; 284 0; 286 3; 
 287 3; 288 27; 289 19; 290 1000; 291 285; 
 292 109; 293 21; 294 4; 295 1; 296 0; 
 300 0; 301 0; 302 0; 303 4; 304 1; 
 305 0; 306 0; 308 0; 312 0; 313 0; 
 314 0; 316 0; 317 0; 318 3; 319 11; 
 320 3; 321 1; 323 0; 325 1; 327 0; 
 329 1; 330 1; 331 11; 332 5; 333 1; 
 356 0; 358 0; 371 0; 375 0; 393 0; 
 403 0; 419 0; 420 0; 421 2; 422 1; 
 425 0; 436 5; 437 2; 438 0; 439 0; 
 533 0; 545 0; 546 0; 551 0; 554 0; 
 575 0; 590 0; 

Name: M001178_A245009-101-xxx_NA_875301,06_TRUE_MDN35_FAME_Uridine, 2'-deoxy- (3TMS) MP
Synon: MST N: Uridine, 2'-deoxy- (3TMS) MP
Synon: RI: 875301,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A245009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A245009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001178_NA_correct
Synon: METB N: 1-((2R,4S,5R)-4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione
Synon: METB N: 1-(2-deoxy-beta-D-erythro-pentofuranosyl)uracil
Synon: METB N: 1-(2-Deoxy-beta-D-ribofuranosyl)uracil
Synon: METB N: 2'-Deoxyuridine
Synon: METB N: 2-Deoxyuridine
Synon: METB N: 2'-DEOXYURIDINE
Synon: METB N: Deoxyuridine
Synon: METB N: dU
Synon: METB N: Uridinie, 2'-deoxy-
Synon: METB CAS: 951-78-0
Synon: METB KEGG: C00526
Synon: METB InChI: InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
Synon: METB InChIKey: MXHRCPNRJAMMIM-SHYZEUOFSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dca3bf93-cc30-433a-8313-e0ffc99185b1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H36N2O5Si3
MW: 444,746
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2133
Num Peaks: 325
 70 54; 71 27; 72 117; 76 40; 77 54; 
 78 12; 79 19; 80 34; 81 495; 82 43; 
 83 17; 84 11; 85 43; 86 24; 87 24; 
 88 9; 89 31; 90 4; 91 4; 92 4; 
 93 5; 94 15; 95 21; 96 47; 97 19; 
 98 17; 99 157; 100 157; 101 146; 102 29; 
 103 1000; 104 109; 105 53; 106 5; 107 3; 
 108 12; 109 13; 110 5; 111 45; 112 17; 
 113 74; 114 16; 115 36; 116 37; 117 192; 
 118 23; 119 19; 120 5; 121 4; 122 4; 
 123 6; 124 11; 125 21; 126 31; 127 53; 
 128 16; 129 163; 130 23; 131 50; 132 11; 
 133 115; 134 16; 135 14; 136 7; 137 5; 
 138 3; 139 9; 140 7; 141 18; 142 95; 
 143 59; 144 12; 145 113; 146 11; 150 9; 
 151 8; 152 7; 153 38; 154 13; 155 210; 
 156 39; 157 60; 158 11; 159 11; 160 4; 
 161 3; 162 1; 163 10; 164 2; 165 2; 
 166 7; 167 11; 168 18; 169 663; 170 352; 
 171 194; 172 33; 173 13; 174 16; 175 10; 
 176 3; 177 6; 178 2; 179 3; 180 1; 
 181 3; 182 8; 183 55; 184 42; 185 341; 
 186 47; 187 17; 188 2; 189 21; 190 5; 
 191 16; 192 5; 193 4; 194 3; 195 32; 
 196 8; 197 9; 198 91; 199 17; 200 6; 
 201 3; 202 1; 203 7; 204 8; 205 3; 
 206 1; 207 6; 208 2; 209 7; 210 5; 
 211 17; 212 4; 213 4; 214 2; 215 14; 
 216 4; 217 144; 218 39; 219 18; 220 3; 
 221 4; 222 3; 223 5; 224 3; 225 3; 
 226 37; 227 14; 228 4; 229 2; 230 4; 
 231 3; 232 1; 233 0; 234 0; 235 2; 
 236 7; 237 14; 238 14; 239 9; 240 4; 
 241 70; 242 20; 243 98; 244 21; 245 33; 
 246 6; 247 3; 248 1; 249 2; 250 1; 
 251 20; 252 3; 253 2; 254 1; 255 24; 
 256 14; 257 76; 258 23; 259 53; 260 20; 
 261 29; 262 7; 263 3; 264 5; 265 4; 
 266 1; 267 4; 268 1; 269 12; 270 17; 
 271 6; 272 14; 273 3; 274 2; 275 0; 
 276 0; 277 0; 278 1; 279 0; 280 1; 
 281 1; 282 2; 283 23; 284 6; 285 5; 
 286 1; 287 1; 288 0; 289 0; 290 0; 
 291 0; 292 0; 293 0; 294 0; 295 0; 
 296 2; 297 2; 298 6; 299 15; 300 18; 
 301 6; 302 2; 303 1; 304 0; 305 1; 
 306 0; 307 0; 308 0; 309 0; 310 1; 
 311 7; 312 16; 313 8; 314 4; 315 11; 
 316 3; 317 6; 318 1; 319 1; 320 0; 
 321 0; 322 0; 323 2; 324 1; 325 3; 
 326 2; 327 6; 328 2; 329 2; 330 2; 
 331 10; 332 4; 333 3; 334 1; 335 0; 
 336 1; 337 0; 338 0; 339 16; 340 5; 
 341 18; 342 5; 343 3; 344 2; 345 1; 
 346 2; 347 1; 348 1; 349 1; 353 1; 
 354 3; 355 2; 356 1; 357 3; 360 1; 
 361 1; 369 1; 370 1; 371 0; 372 2; 
 373 4; 375 2; 386 2; 387 2; 389 2; 
 390 1; 398 0; 399 4; 400 1; 401 1; 
 402 0; 404 1; 406 1; 411 1; 412 0; 
 413 3; 414 2; 415 4; 416 2; 417 1; 
 426 1; 427 0; 428 1; 429 4; 430 1; 
 431 1; 432 1; 443 1; 444 8; 445 3; 
 446 1; 447 1; 448 1; 449 1; 473 1; 
 504 1; 505 1; 517 1; 519 1; 520 1; 

Name: M000000_A245011-101-xxx_NA_859795,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 859795,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A245011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A245011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/da0360a8-1700-400d-b8dd-546521afa3aa.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2134
Num Peaks: 491
 70 42; 71 44; 72 128; 76 49; 77 71; 
 78 19; 79 11; 80 2; 81 2; 83 32; 
 84 9; 85 21; 87 23; 88 9; 89 26; 
 90 6; 91 5; 92 3; 93 10; 94 1; 
 95 3; 96 6; 97 18; 99 15; 100 14; 
 101 17; 102 26; 103 211; 104 26; 105 35; 
 106 3; 107 16; 108 6; 109 10; 111 6; 
 112 1; 113 14; 114 8; 115 124; 116 25; 
 118 5; 119 56; 120 8; 121 12; 122 1; 
 123 8; 124 4; 125 3; 126 8; 127 35; 
 128 63; 129 42; 130 6; 131 147; 132 0; 
 133 261; 134 32; 135 53; 136 6; 137 3; 
 138 5; 139 8; 140 0; 141 38; 142 14; 
 143 43; 144 7; 145 17; 146 9; 150 12; 
 151 9; 152 9; 153 23; 154 79; 155 71; 
 156 13; 157 18; 158 7; 159 32; 160 27; 
 161 108; 162 19; 163 24; 164 13; 165 10; 
 166 9; 167 9; 168 3; 169 7; 171 14; 
 172 7; 173 25; 174 9; 175 34; 176 6; 
 177 29; 178 11; 179 36; 180 16; 181 16; 
 182 5; 183 2; 184 2; 185 14; 186 8; 
 187 32; 188 23; 189 142; 190 49; 191 66; 
 192 19; 193 52; 194 12; 195 27; 196 4; 
 197 9; 198 2; 199 10; 200 2; 201 10; 
 202 0; 203 57; 204 136; 205 40; 206 14; 
 207 67; 208 18; 209 25; 210 9; 211 4; 
 212 5; 213 9; 214 4; 215 27; 216 28; 
 217 175; 218 48; 219 85; 220 16; 221 14; 
 222 4; 223 3; 224 13; 225 5; 226 3; 
 227 5; 228 2; 229 8; 230 2; 231 29; 
 232 17; 233 53; 234 12; 235 13; 236 4; 
 237 5; 238 3; 239 2; 240 3; 241 16; 
 242 6; 243 218; 244 45; 245 394; 246 70; 
 247 52; 248 13; 249 22; 250 5; 251 8; 
 252 2; 253 3; 254 2; 255 3; 256 0; 
 257 4; 258 1; 259 28; 260 8; 261 62; 
 262 17; 263 23; 264 6; 265 10; 266 2; 
 267 1; 268 0; 269 0; 270 0; 271 5; 
 272 3; 273 5; 274 4; 275 41; 276 14; 
 277 24; 278 7; 279 9; 280 2; 281 1; 
 282 1; 283 11; 284 3; 285 3; 286 2; 
 287 5; 288 3; 289 21; 290 9; 291 74; 
 292 24; 293 27; 294 7; 295 9; 296 3; 
 297 1; 298 30; 299 10; 300 3; 301 7; 
 302 4; 303 9; 304 6; 305 27; 306 13; 
 307 15; 308 7; 309 4; 310 2; 311 1; 
 312 1; 313 2; 315 2; 316 0; 317 41; 
 318 17; 319 40; 320 14; 321 11; 322 1; 
 323 5; 324 4; 325 1; 326 1; 327 1; 
 328 0; 329 0; 330 0; 331 1; 332 1; 
 333 25; 334 22; 335 786; 336 225; 337 89; 
 338 21; 339 10; 340 2; 341 3; 342 1; 
 344 0; 345 1; 346 0; 347 2; 348 2; 
 349 91; 350 34; 351 17; 352 8; 353 13; 
 354 7; 355 0; 356 2; 357 1; 358 2; 
 359 0; 361 2; 363 3; 364 2; 365 10; 
 366 3; 367 3; 368 6; 369 6; 370 3; 
 371 2; 372 1; 373 1; 374 2; 375 2; 
 376 1; 377 3; 378 2; 379 10; 380 5; 
 381 6; 382 2; 383 1; 384 2; 385 2; 
 386 2; 387 1; 388 1; 389 2; 390 1; 
 391 4; 392 2; 393 4; 394 5; 395 2; 
 396 3; 397 2; 398 4; 399 1; 400 2; 
 401 1; 402 2; 403 3; 404 2; 405 2; 
 406 1; 407 6; 408 7; 409 66; 410 28; 
 411 12; 412 7; 413 6; 414 3; 415 3; 
 416 1; 417 3; 418 4; 419 2; 420 1; 
 421 4; 422 2; 423 5; 424 9; 425 5; 
 426 4; 427 1; 428 2; 429 4; 430 1; 
 431 2; 432 2; 433 2; 434 1; 435 2; 
 436 3; 437 3; 438 1; 439 3; 440 2; 
 441 2; 442 1; 443 1; 444 3; 445 3; 
 446 1; 447 3; 448 2; 449 1; 450 3; 
 451 2; 452 3; 453 2; 454 0; 455 3; 
 456 2; 457 2; 458 0; 460 1; 461 2; 
 462 1; 463 0; 464 1; 465 2; 466 1; 
 467 0; 468 1; 469 0; 470 0; 471 0; 
 472 0; 473 2; 474 0; 475 2; 476 1; 
 478 0; 479 0; 480 1; 481 2; 482 0; 
 483 0; 484 0; 486 0; 488 0; 489 0; 
 490 0; 491 0; 492 1; 493 1; 494 2; 
 495 14; 496 184; 497 1000; 498 568; 499 295; 
 500 99; 501 29; 502 7; 503 2; 504 4; 
 505 1; 506 1; 507 0; 508 1; 509 0; 
 511 5; 512 12; 513 6; 514 1; 515 0; 
 517 3; 518 1; 519 3; 520 1; 521 3; 
 522 2; 523 1; 524 2; 525 0; 526 1; 
 528 1; 529 0; 532 0; 534 0; 535 0; 
 536 1; 537 2; 538 2; 539 0; 540 2; 
 541 2; 542 1; 543 2; 544 0; 545 1; 
 546 0; 549 2; 551 0; 553 0; 554 1; 
 555 1; 556 1; 557 1; 558 2; 559 1; 
 560 1; 561 1; 562 1; 563 2; 564 0; 
 565 0; 566 1; 567 0; 568 0; 569 0; 
 570 1; 572 1; 573 1; 574 1; 575 1; 
 577 2; 578 1; 581 0; 583 1; 584 0; 
 586 0; 587 0; 588 1; 591 0; 592 0; 
 593 1; 595 2; 596 0; 598 1; 599 1; 
 600 0; 

Name: M000000_A245012-101-xxx_NA_861338,88_PRED_MDN35_FAME_D245834
Synon: MST N: D245834
Synon: RI: 861338,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A245012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A245012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/422a47a3-2988-492b-895f-b41b7444a03c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2135
Num Peaks: 254
 70 41; 71 36; 72 142; 76 115; 77 211; 
 78 36; 79 45; 80 21; 81 195; 82 77; 
 83 50; 84 87; 85 49; 87 62; 88 32; 
 89 35; 90 18; 91 26; 92 13; 93 18; 
 94 13; 95 21; 96 21; 97 18; 98 20; 
 99 76; 100 27; 101 111; 102 36; 103 444; 
 104 53; 105 53; 107 23; 109 64; 111 88; 
 112 20; 113 66; 114 13; 115 75; 116 76; 
 117 145; 118 18; 119 89; 120 13; 121 27; 
 123 14; 125 36; 126 23; 127 102; 128 22; 
 129 639; 130 66; 131 245; 132 45; 133 718; 
 134 107; 135 143; 136 18; 137 46; 139 22; 
 140 13; 141 41; 142 104; 143 239; 144 36; 
 145 40; 146 18; 150 40; 151 80; 152 13; 
 153 63; 154 13; 155 102; 156 112; 157 126; 
 158 23; 159 27; 161 18; 163 33; 165 23; 
 166 13; 167 27; 168 27; 169 85; 170 27; 
 171 28; 173 31; 175 49; 176 13; 177 49; 
 179 18; 180 21; 181 66; 182 13; 183 45; 
 185 13; 187 13; 189 124; 190 98; 191 382; 
 192 76; 193 112; 194 20; 195 45; 196 20; 
 197 45; 198 21; 199 13; 201 18; 203 40; 
 204 576; 205 201; 206 62; 207 232; 208 40; 
 209 40; 211 187; 212 31; 213 18; 215 53; 
 216 35; 217 600; 218 124; 219 53; 221 218; 
 222 58; 223 45; 224 28; 225 107; 226 13; 
 227 80; 228 31; 229 18; 230 143; 231 76; 
 232 27; 233 20; 237 18; 239 49; 240 23; 
 241 31; 242 27; 243 107; 244 27; 245 236; 
 246 262; 247 80; 248 27; 249 23; 251 18; 
 252 107; 253 33; 254 13; 255 129; 256 27; 
 257 41; 258 14; 267 36; 268 31; 269 22; 
 270 80; 271 49; 272 18; 281 112; 282 27; 
 283 49; 285 54; 291 36; 292 18; 293 23; 
 295 27; 297 21; 298 27; 299 174; 300 73; 
 301 41; 302 34; 303 14; 304 18; 305 94; 
 306 31; 307 13; 313 26; 314 59; 315 159; 
 316 49; 317 45; 325 14; 327 27; 328 18; 
 329 14; 331 103; 332 98; 333 40; 334 18; 
 341 45; 342 80; 343 35; 345 81; 346 27; 
 347 18; 355 117; 356 36; 357 36; 358 13; 
 369 27; 371 20; 372 14; 373 58; 374 13; 
 375 13; 385 18; 386 116; 387 1000; 388 365; 
 389 106; 390 36; 401 14; 415 21; 416 71; 
 417 18; 429 85; 430 40; 431 22; 442 27; 
 443 14; 450 13; 455 13; 456 13; 457 45; 
 458 18; 460 18; 461 45; 462 18; 466 36; 
 467 18; 469 18; 470 178; 471 85; 472 45; 
 473 13; 493 18; 494 187; 495 107; 496 53; 
 497 13; 498 14; 503 21; 504 14; 530 18; 
 571 20; 584 18; 585 20; 586 13; 

Name: M000000_A246001-101-xxx_NA_858865,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 858865,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A246001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A246001-101-xxx_
Synon: MST SEL MASS: 360|245|430|520|592
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0ac466c8-0dca-4610-8648-afb15482dc86.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2138
Num Peaks: 33
 89 268; 99 107; 103 1000; 104 129; 117 781; 
 130 107; 133 476; 189 76; 190 163; 191 157; 
 201 118; 204 251; 205 685; 207 288; 217 329; 
 228 140; 242 135; 245 345; 246 70; 253 76; 
 316 70; 360 579; 361 188; 362 113; 401 177; 
 402 76; 430 667; 431 205; 432 118; 519 166; 
 520 338; 521 135; 522 65; 

Name: M000273_A246006-101-xxx_NA_863220,75_TRUE_MDN35_FAME_Uridine (4TMS)
Synon: MST N: Uridine (4TMS)
Synon: RI: 863220,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A246006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A246006-101-xxx_
Synon: MST SEL MASS: 217|258|169|348|517
Synon: METB: M000273_DL-_correct
Synon: METB N: (uridine) 1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione
Synon: METB N: 1-((3S,4R)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione
Synon: METB N: 1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione
Synon: METB N: 1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione(uridine)
Synon: METB N: 1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione
Synon: METB N: 1-beta-D-Ribofuranosyluracil
Synon: METB N: beta-Ribofuranoside, uracil-1
Synon: METB N: Uracil, 1-beta-ribofuranosyl-
Synon: METB N: Uracil-1-beta-D-ribofuranoside
Synon: METB N: Uracil-1-ß-D-ribofuranoside
Synon: METB N: Urd
Synon: METB N: Uridin
Synon: METB N: uridine
Synon: METB N: Uridine
Synon: METB KEGG: C00299
Synon: METB MAPMAN: Uridine
Synon: METB InChI: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)
Synon: METB InChIKey: DRTQHJPVMGBUCF-UHFFFAOYSA-N
Synon: METB CLASS: Nucleoside
Synon: METB: M000273_D-_preferred
Synon: METB N: (uridine) 1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione
Synon: METB N: 1-((3S,4R)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione
Synon: METB N: 1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione
Synon: METB N: 1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione(uridine)
Synon: METB N: 1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione
Synon: METB N: 1-beta-D-Ribofuranosyluracil
Synon: METB N: beta-Ribofuranoside, uracil-1
Synon: METB N: Uracil, 1-beta-ribofuranosyl-
Synon: METB N: Uracil-1-beta-D-ribofuranoside
Synon: METB N: Uracil-1-ß-D-ribofuranoside
Synon: METB N: Urd
Synon: METB N: Uridin
Synon: METB N: uridine
Synon: METB N: Uridine
Synon: METB CAS: 58-96-8
Synon: METB KEGG: C00299
Synon: METB MAPMAN: Uridine
Synon: METB InChI: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
Synon: METB InChIKey: DRTQHJPVMGBUCF-XVFCMESISA-N
Synon: METB CLASS: Nucleoside
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f8242355-2109-4387-998d-13bd0d4c35cb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H44N2O6Si4
MW: 532,926
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2139
Num Peaks: 338
 70 106; 71 53; 72 243; 76 77; 77 107; 
 78 14; 79 47; 80 24; 81 58; 82 52; 
 83 34; 84 30; 85 86; 86 53; 87 52; 
 88 17; 89 119; 90 10; 91 9; 92 7; 
 93 10; 94 17; 95 30; 96 82; 97 66; 
 98 55; 99 593; 100 362; 101 251; 102 106; 
 103 643; 104 66; 105 47; 106 9; 107 5; 
 108 10; 109 23; 110 25; 111 69; 112 32; 
 113 156; 114 34; 115 149; 116 104; 117 225; 
 118 27; 119 51; 120 11; 121 8; 122 6; 
 123 8; 124 19; 125 27; 126 115; 127 66; 
 128 28; 129 372; 130 100; 131 205; 132 41; 
 133 378; 134 55; 135 47; 136 9; 137 8; 
 138 20; 139 15; 140 80; 141 52; 142 57; 
 143 208; 144 39; 145 97; 146 15; 150 34; 
 151 17; 152 14; 153 140; 154 56; 155 57; 
 156 35; 157 72; 158 19; 159 27; 160 9; 
 161 9; 162 4; 163 33; 164 7; 165 6; 
 166 10; 167 139; 168 161; 169 904; 170 144; 
 171 96; 172 15; 173 25; 174 23; 175 19; 
 176 6; 177 24; 178 5; 179 5; 180 5; 
 181 10; 182 15; 183 96; 184 36; 185 169; 
 186 26; 187 16; 188 5; 189 47; 190 10; 
 191 115; 192 24; 193 19; 194 6; 195 9; 
 196 180; 197 38; 198 12; 199 9; 200 4; 
 201 11; 202 9; 203 33; 204 30; 205 11; 
 206 4; 207 11; 208 7; 209 29; 210 9; 
 211 8; 212 4; 213 9; 214 5; 215 75; 
 216 20; 217 1000; 218 288; 219 112; 220 22; 
 221 14; 222 5; 223 7; 224 554; 225 104; 
 226 32; 227 11; 228 5; 229 18; 230 70; 
 231 37; 232 11; 233 5; 234 2; 235 4; 
 236 3; 237 4; 238 4; 239 9; 240 7; 
 241 352; 242 83; 243 509; 244 122; 245 583; 
 246 128; 247 56; 248 9; 249 4; 250 2; 
 251 3; 252 2; 253 4; 254 3; 255 58; 
 256 38; 257 416; 258 576; 259 263; 260 79; 
 261 27; 262 5; 263 16; 264 4; 265 2; 
 266 1; 267 3; 268 1; 269 7; 270 7; 
 271 4; 272 2; 273 1; 274 1; 275 1; 
 276 1; 277 1; 278 1; 279 1; 280 1; 
 281 2; 282 2; 283 28; 284 8; 285 34; 
 286 36; 287 14; 288 5; 289 2; 290 1; 
 291 3; 292 1; 293 1; 294 1; 295 1; 
 296 1; 297 4; 298 4; 299 24; 300 7; 
 301 3; 302 1; 303 1; 304 2; 305 2; 
 306 1; 307 1; 308 1; 309 2; 310 3; 
 311 26; 312 8; 313 23; 314 45; 315 187; 
 316 48; 317 21; 318 5; 319 6; 320 3; 
 321 1; 322 1; 323 10; 324 4; 325 2; 
 326 3; 327 2; 328 1; 329 5; 330 5; 
 331 4; 332 1; 333 4; 334 1; 335 1; 
 336 0; 337 7; 338 2; 339 14; 340 3; 
 341 1; 343 0; 347 2; 348 71; 349 24; 
 350 12; 351 3; 352 7; 353 3; 354 1; 
 355 1; 356 0; 357 1; 358 1; 359 2; 
 360 1; 361 0; 368 0; 369 1; 370 2; 
 371 17; 372 6; 373 3; 374 1; 378 0; 
 385 1; 386 6; 387 14; 388 6; 389 2; 
 390 0; 391 0; 397 1; 398 0; 399 1; 
 400 1; 401 4; 402 1; 403 1; 404 0; 
 410 0; 413 0; 414 6; 415 3; 416 1; 
 417 0; 426 0; 427 3; 428 1; 429 6; 
 430 2; 431 1; 432 0; 441 0; 442 9; 
 443 4; 444 1; 445 0; 446 0; 449 0; 
 459 0; 515 0; 516 6; 517 40; 518 23; 
 519 11; 520 3; 521 1; 522 0; 532 1; 
 533 0; 534 0; 535 0; 

Name: M000777_A246007-101-xxx_NA_874452,06_TRUE_MDN35_FAME_Saccharopine (4TMS)
Synon: MST N: Saccharopine (4TMS)
Synon: RI: 874452,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A246007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A246007-101-xxx_
Synon: MST SEL MASS: 156|357|240|267|274
Synon: METB: M000777_DL-_correct
Synon: METB N: L-saccharopine
Synon: METB N: L-Saccharopine
Synon: METB N: Lysine, N6-(1,3-dicarboxypropyl)-
Synon: METB N: Saccharopine
Synon: METB InChI: InChI=1S/C12H21NO6/c13-9(12(18)19)5-3-1-2-4-8(11(16)17)6-7-10(14)15/h8-9H,1-7,13H2,(H,14,15)(H,16,17)(H,18,19)
Synon: METB InChIKey: PKJZKKVSLZJONE-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Dipeptide)
Synon: METB: M000777_L-_preferred
Synon: METB N: L-saccharopine
Synon: METB N: L-Saccharopine
Synon: METB N: Lysine, N6-(1,3-dicarboxypropyl)-
Synon: METB N: Saccharopine
Synon: METB CAS: 997-68-2
Synon: METB KEGG: C00449
Synon: METB InChI: InChI=1S/C12H21NO6/c13-9(12(18)19)5-3-1-2-4-8(11(16)17)6-7-10(14)15/h8-9H,1-7,13H2,(H,14,15)(H,16,17)(H,18,19)/t8-,9+/m1/s1
Synon: METB InChIKey: PKJZKKVSLZJONE-BDAKNGLRSA-N
Synon: METB CLASS: Acid (Dipeptide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0cc9f2f7-8ab9-4ac1-ae7c-7879770325a4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H53NO6Si4
MW: 564,023
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2140
Num Peaks: 272
 70 120; 71 28; 76 53; 77 48; 78 9; 
 79 21; 80 50; 81 23; 82 208; 83 71; 
 84 1000; 85 89; 86 59; 87 19; 88 14; 
 89 13; 90 8; 91 11; 92 5; 93 14; 
 94 85; 95 28; 96 86; 97 36; 98 135; 
 99 36; 100 254; 101 38; 102 66; 103 79; 
 104 12; 105 10; 106 20; 107 6; 108 15; 
 109 8; 110 38; 111 14; 112 50; 113 16; 
 114 58; 115 109; 116 43; 117 60; 118 54; 
 119 17; 120 87; 121 9; 122 127; 123 17; 
 124 39; 125 9; 126 23; 127 10; 128 231; 
 129 86; 130 53; 131 54; 132 144; 133 92; 
 134 31; 135 16; 136 8; 137 9; 138 29; 
 139 11; 140 73; 141 16; 142 98; 143 22; 
 144 23; 145 8; 150 30; 151 8; 152 8; 
 154 99; 155 182; 156 870; 157 140; 158 95; 
 159 31; 160 13; 161 7; 162 2; 163 6; 
 164 2; 165 23; 166 17; 167 33; 168 168; 
 169 31; 170 59; 171 30; 172 28; 173 10; 
 174 20; 175 6; 176 5; 177 9; 178 6; 
 179 2; 180 3; 181 2; 182 19; 183 8; 
 184 62; 185 18; 186 38; 187 10; 188 33; 
 189 7; 190 5; 191 16; 192 10; 193 4; 
 194 7; 195 4; 196 4; 197 5; 198 17; 
 200 166; 201 25; 202 21; 203 11; 204 8; 
 205 4; 206 3; 207 5; 208 4; 209 2; 
 210 4; 211 4; 212 29; 213 8; 214 17; 
 215 7; 216 24; 217 10; 218 55; 219 17; 
 220 7; 221 8; 222 22; 223 8; 224 10; 
 225 6; 226 9; 227 3; 228 8; 229 5; 
 230 59; 231 17; 232 12; 233 3; 234 2; 
 236 1; 238 4; 239 23; 240 280; 241 63; 
 242 27; 243 7; 244 6; 245 3; 246 9; 
 247 3; 248 12; 249 5; 250 5; 251 3; 
 252 2; 253 1; 254 1; 255 1; 256 7; 
 257 4; 258 9; 259 3; 260 5; 261 1; 
 265 1; 267 159; 268 31; 269 12; 270 4; 
 271 2; 272 41; 273 11; 274 235; 275 62; 
 276 24; 277 5; 278 1; 279 2; 281 2; 
 283 1; 284 1; 285 9; 286 4; 287 7; 
 288 3; 289 2; 290 2; 291 1; 292 2; 
 297 1; 299 3; 300 3; 301 2; 302 2; 
 304 5; 305 1; 306 1; 309 4; 311 2; 
 312 2; 313 5; 314 35; 315 18; 316 9; 
 317 2; 318 2; 321 1; 328 3; 329 5; 
 330 3; 331 1; 332 1; 339 2; 340 2; 
 341 8; 342 2; 343 2; 347 1; 348 12; 
 349 4; 350 1; 355 4; 356 24; 357 684; 
 358 242; 359 91; 360 20; 361 4; 362 1; 
 366 6; 367 1; 368 1; 369 11; 370 4; 
 371 1; 373 1; 376 2; 420 6; 421 4; 
 429 1; 430 2; 431 20; 432 12; 433 9; 
 434 2; 435 1; 448 8; 458 4; 459 16; 
 460 9; 461 4; 474 16; 475 11; 476 4; 
 477 2; 500 1; 

Name: M001076_A246008-101-xxx_NA_809922,25_TRUE_MDN35_FAME_Sphingosine (3TMS)
Synon: MST N: Sphingosine (3TMS)
Synon: RI: 809922,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A246008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A246008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001076_NA_correct
Synon: METB N: (2S,3R)-(E)-2-amino-1,3-dihydroxy-4-octadecene
Synon: METB N: (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-ene-1-ol
Synon: METB N: (2S,3R,4E)-2-amino-4-octadecene-1,3-diol
Synon: METB N: (2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol
Synon: METB N: (2S,3R,E)-2-aminooctadec-4-ene-1,3-diol
Synon: METB N: (4E)-sphing-4-enine
Synon: METB N: (4E)-sphingenine
Synon: METB N: (E)-2-amino-4-octadecan-1,3-diol
Synon: METB N: (E)-D-erythro-4-octadecene-1,3-diol
Synon: METB N: 2-amino-4-octadecene-1,3-diol
Synon: METB N: D-(+)-erythro-1,3-dihydroxy-2-amino-4-trans-octadecene
Synon: METB N: D-erythro-sphingosine
Synon: METB N: Sph
Synon: METB N: Sphing-4-enine
Synon: METB N: Sphingenine
Synon: METB N: Sphingoid
Synon: METB N: sphingosine
Synon: METB N: Sphingosine
Synon: METB N: trans-4-sphingenine
Synon: METB N: trans-D-erythro-2-amino-4-octadecene-1,3-diol
Synon: METB KEGG: C00319
Synon: METB InChI: InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
Synon: METB InChIKey: WWUZIQQURGPMPG-KRWOKUGFSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0ea9b2e2-6f74-4355-b23d-3a7d28d3a5bf.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H61NO2Si3
MW: 516,036
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2141
Num Peaks: 370
 70 8; 71 9; 72 21; 76 13; 77 10; 
 79 9; 80 11; 81 19; 82 6; 83 11; 
 84 6; 85 11; 86 13; 87 11; 88 22; 
 89 15; 90 3; 91 5; 92 1; 93 5; 
 94 5; 95 17; 96 4; 97 6; 98 6; 
 99 15; 100 115; 101 22; 102 52; 103 35; 
 104 5; 105 4; 106 1; 107 2; 108 2; 
 109 7; 110 3; 111 12; 112 4; 113 36; 
 114 46; 115 29; 116 100; 117 17; 118 6; 
 119 4; 120 1; 121 2; 122 1; 123 2; 
 124 2; 125 3; 126 3; 127 21; 128 14; 
 129 84; 130 22; 131 22; 132 25; 133 27; 
 134 5; 135 3; 136 1; 137 1; 138 2; 
 139 1; 140 3; 141 4; 142 45; 143 10; 
 144 4; 145 2; 146 15; 150 2; 151 1; 
 152 5; 153 2; 154 12; 155 12; 156 3; 
 157 2; 158 6; 159 2; 160 1; 161 1; 
 162 4; 163 2; 164 1; 165 1; 166 2; 
 167 2; 168 2; 169 2; 170 1; 171 1; 
 172 5; 173 2; 174 6; 175 2; 176 3; 
 177 1; 178 1; 179 0; 180 1; 181 1; 
 182 1; 183 1; 184 1; 185 0; 186 1; 
 187 4; 188 32; 189 11; 190 4; 191 1; 
 192 0; 193 0; 194 1; 195 1; 196 1; 
 197 1; 198 1; 199 1; 200 1; 201 1; 
 202 3; 203 8; 204 1000; 205 221; 206 104; 
 207 14; 208 3; 209 1; 210 1; 211 0; 
 212 1; 213 0; 214 1; 215 0; 216 3; 
 217 1; 218 1; 219 0; 220 1; 221 2; 
 222 1; 223 1; 224 1; 225 0; 226 1; 
 227 1; 228 2; 229 1; 230 0; 231 0; 
 232 0; 233 0; 234 0; 235 0; 236 0; 
 237 0; 238 0; 239 0; 240 1; 241 0; 
 242 2; 243 2; 244 1; 245 0; 246 0; 
 247 0; 248 0; 249 0; 250 1; 251 0; 
 252 0; 253 0; 254 0; 255 0; 256 0; 
 257 0; 258 0; 259 0; 260 0; 261 0; 
 262 0; 263 0; 264 1; 265 0; 266 0; 
 267 0; 268 0; 269 0; 270 0; 271 0; 
 272 0; 273 0; 274 0; 275 0; 276 0; 
 277 1; 278 0; 279 0; 280 0; 281 0; 
 282 0; 283 0; 284 0; 285 0; 286 0; 
 287 0; 288 0; 289 0; 290 0; 291 0; 
 292 0; 293 0; 294 0; 295 0; 296 0; 
 297 0; 298 0; 299 0; 300 0; 301 0; 
 302 0; 303 0; 304 0; 305 0; 306 0; 
 307 0; 308 0; 309 0; 310 0; 311 4; 
 312 2; 313 0; 314 0; 315 0; 316 0; 
 317 0; 318 0; 319 0; 320 0; 321 0; 
 322 1; 323 1; 324 1; 325 0; 326 0; 
 327 0; 328 0; 329 0; 330 0; 331 0; 
 332 0; 333 0; 334 0; 335 0; 336 1; 
 337 1; 338 0; 339 0; 340 0; 341 0; 
 342 0; 344 0; 345 0; 346 0; 347 0; 
 348 0; 349 0; 350 0; 351 0; 352 0; 
 353 0; 354 0; 355 0; 356 0; 357 0; 
 358 0; 359 0; 360 0; 361 0; 362 0; 
 363 0; 364 0; 365 0; 366 0; 367 0; 
 368 0; 369 1; 370 0; 371 0; 372 0; 
 377 0; 378 0; 379 0; 380 0; 381 0; 
 382 0; 383 0; 384 0; 385 0; 386 0; 
 387 0; 390 0; 393 0; 394 0; 395 0; 
 396 0; 397 0; 398 0; 399 0; 400 0; 
 406 0; 408 0; 409 0; 410 5; 411 3; 
 412 7; 413 4; 414 1; 415 0; 416 0; 
 417 0; 418 0; 419 0; 423 0; 424 0; 
 425 0; 426 0; 427 0; 428 0; 435 0; 
 436 0; 437 0; 438 0; 439 0; 440 0; 
 452 0; 454 0; 455 0; 456 0; 457 0; 
 458 0; 459 0; 460 0; 470 0; 472 0; 
 473 0; 474 0; 476 0; 477 0; 498 0; 
 499 0; 500 2; 501 2; 502 1; 503 0; 
 504 0; 505 0; 508 0; 514 0; 515 0; 
 516 0; 523 0; 531 0; 569 0; 594 0; 

Name: M000839_A246009-101-xxx_NA_861938,38_PRED_MDN35_FAME_Tryptophan, N-acetyl- (2TMS)
Synon: MST N: Tryptophan, N-acetyl- (2TMS)
Synon: RI: 861938,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A246009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A246009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000839_L-_preferred
Synon: METB N: (S)-2-Acetylamino-3-(1H-indol-3-yl)-propionic acid
Synon: METB N: 2-Acetylamino-3-(1H-indol-3-yl)-propionic acid
Synon: METB N: N-Acetyl-L-Tryptophan
Synon: METB N: Tryptophan, N-(acetyl)-, D-
Synon: METB N: Tryptophan, N-(acetyl)-, L-
Synon: METB N: Tryptophan, N-acetyl-
Synon: METB CAS: 1218-34-4
Synon: METB KEGG: C03137
Synon: METB InChI: InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1
Synon: METB InChIKey: DZTHIGRZJZPRDV-LBPRGKRZSA-N
Synon: METB CLASS: Conjugate (Acetyl, Amino acid)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e96de5b6-c440-416c-94cc-3bcd7a7dd49b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H30N2O3Si2
MW: 390,625
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2142
Num Peaks: 312
 70 11; 71 8; 72 24; 76 32; 77 34; 
 78 6; 79 4; 80 1; 81 0; 82 3; 
 83 3; 84 8; 85 4; 86 11; 87 17; 
 88 5; 89 9; 90 3; 91 8; 92 2; 
 93 4; 94 1; 95 1; 96 0; 97 0; 
 98 2; 99 3; 100 10; 101 8; 102 28; 
 103 19; 104 5; 105 8; 106 2; 107 1; 
 108 1; 109 0; 110 0; 111 0; 112 1; 
 113 3; 114 8; 115 22; 116 18; 117 20; 
 118 8; 119 7; 120 2; 121 1; 122 0; 
 123 0; 124 0; 125 0; 126 1; 127 3; 
 128 13; 129 36; 130 92; 131 34; 132 24; 
 133 9; 134 5; 135 2; 136 0; 137 0; 
 138 0; 139 0; 140 4; 141 4; 142 8; 
 143 9; 144 14; 145 22; 146 31; 150 1; 
 151 0; 152 0; 153 1; 154 4; 155 3; 
 156 14; 157 6; 158 7; 159 4; 160 7; 
 161 2; 162 1; 163 0; 164 0; 165 0; 
 166 0; 167 1; 168 2; 169 8; 170 16; 
 171 5; 172 9; 173 13; 174 9; 175 2; 
 176 1; 177 0; 178 0; 179 0; 180 0; 
 181 1; 182 4; 183 11; 184 11; 185 5; 
 186 29; 187 7; 188 6; 189 5; 190 2; 
 191 0; 192 0; 193 0; 194 0; 195 0; 
 196 1; 197 1; 198 4; 199 5; 200 36; 
 201 10; 202 1000; 203 191; 204 51; 205 6; 
 206 1; 207 1; 208 0; 209 0; 210 0; 
 211 0; 212 1; 213 3; 214 4; 215 20; 
 216 6; 217 2; 218 2; 219 1; 220 0; 
 221 2; 222 0; 223 0; 224 0; 226 0; 
 227 1; 228 2; 229 5; 230 12; 231 9; 
 232 3; 233 1; 234 0; 235 0; 239 0; 
 240 1; 241 1; 242 13; 243 4; 244 3; 
 245 1; 246 12; 247 3; 248 1; 249 0; 
 250 0; 253 0; 254 0; 255 1; 256 1; 
 257 1; 258 1; 259 1; 260 1; 261 1; 
 262 0; 264 0; 265 0; 267 0; 268 0; 
 269 0; 270 0; 271 1; 272 4; 273 3; 
 274 1; 275 0; 276 0; 279 0; 280 0; 
 281 1; 282 0; 283 1; 284 0; 285 0; 
 286 0; 287 0; 288 0; 289 0; 290 0; 
 291 0; 292 0; 295 0; 297 0; 298 0; 
 299 0; 300 0; 301 0; 302 0; 303 0; 
 304 0; 305 0; 306 0; 307 0; 308 0; 
 309 0; 314 0; 315 0; 316 9; 317 4; 
 318 1; 319 0; 320 0; 321 0; 322 0; 
 324 0; 325 0; 326 0; 327 0; 328 0; 
 329 0; 330 1; 331 31; 332 10; 333 5; 
 334 1; 335 0; 336 0; 337 0; 339 0; 
 340 0; 341 0; 342 0; 343 0; 347 0; 
 348 0; 349 0; 351 0; 354 0; 355 1; 
 356 0; 357 0; 358 0; 364 0; 366 0; 
 367 0; 369 0; 370 0; 371 0; 372 0; 
 374 0; 375 3; 376 1; 377 0; 378 0; 
 384 0; 385 0; 389 1; 390 13; 391 5; 
 392 2; 393 0; 394 0; 400 0; 401 0; 
 402 0; 403 0; 409 0; 414 0; 415 0; 
 417 0; 421 0; 429 0; 430 0; 432 0; 
 438 0; 446 0; 448 0; 449 0; 451 0; 
 463 0; 473 0; 484 0; 488 0; 492 0; 
 499 0; 504 0; 505 0; 507 0; 516 0; 
 521 0; 524 0; 535 0; 550 0; 565 0; 
 569 0; 600 0; 

Name: M001075_A246010-101-xxx_NA_889101,94_TRUE_MDN35_FAME_Tryptophan, 5-hydroxy- (3TMS) MP
Synon: MST N: Tryptophan, 5-hydroxy- (3TMS) MP
Synon: RI: 889101,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A246010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A246010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001075_L-_correct
Synon: METB N: (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Synon: METB N: 5-hydroxy-L-tryptophan
Synon: METB N: 5-Hydroxy-L-tryptophan
Synon: METB N: 5-Hydroxy-L-Tryptophan
Synon: METB N: 5-hydroxytryptophan L-form
Synon: METB N: Cincofarm
Synon: METB N: L-5-hydroxytryptophan
Synon: METB N: Levothym
Synon: METB N: oxitriptan
Synon: METB N: Tript-OH
Synon: METB N: Tryptophan, 5-hydroxy-
Synon: METB CAS: 4350-09-8
Synon: METB KEGG: C00643
Synon: METB InChI: InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
Synon: METB InChIKey: LDCYZAJDBXYCGN-VIFPVBQESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/70708e75-a6d2-46d3-9218-7b7eca067969.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H36N2O3Si3
MW: 436,769
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2143
Num Peaks: 160
 70 5; 71 3; 72 18; 76 13; 77 19; 
 78 3; 83 2; 84 6; 85 3; 86 13; 
 88 2; 89 7; 90 4; 91 7; 92 1; 
 93 2; 94 1; 95 1; 100 142; 101 33; 
 102 26; 103 16; 104 2; 105 3; 110 1; 
 113 2; 114 5; 115 16; 116 6; 117 12; 
 118 6; 119 4; 121 1; 127 2; 128 16; 
 129 25; 130 31; 131 15; 132 22; 133 15; 
 134 5; 135 3; 136 1; 141 2; 142 10; 
 143 9; 144 13; 145 6; 146 44; 150 1; 
 151 0; 152 2; 154 3; 155 3; 156 4; 
 157 4; 158 4; 159 6; 160 7; 161 3; 
 162 3; 163 6; 164 1; 165 0; 167 1; 
 168 0; 169 1; 170 5; 171 2; 172 6; 
 173 3; 174 8; 175 3; 176 9; 177 3; 
 178 1; 179 0; 182 1; 184 3; 185 3; 
 186 6; 187 3; 188 22; 189 5; 190 6; 
 191 1; 192 1; 193 0; 198 1; 199 1; 
 200 3; 201 3; 202 31; 203 16; 204 21; 
 205 5; 206 7; 207 1; 213 1; 214 4; 
 215 2; 216 16; 217 15; 218 1000; 219 240; 
 220 92; 221 15; 222 3; 223 1; 229 1; 
 230 2; 231 2; 232 4; 235 0; 236 0; 
 237 0; 238 0; 241 0; 246 6; 247 1; 
 248 1; 249 0; 250 0; 251 0; 252 0; 
 253 0; 257 1; 258 1; 262 1; 265 0; 
 278 0; 279 0; 282 0; 291 2; 292 1; 
 293 0; 294 0; 295 0; 303 1; 304 1; 
 318 2; 319 13; 320 4; 321 1; 329 0; 
 331 5; 332 2; 345 0; 393 4; 394 2; 
 395 1; 421 3; 422 1; 423 0; 436 4; 
 437 2; 438 0; 460 0; 574 0; 582 0; 

Name: M001054_A246011-101-xxx_NA_904369,75_TRUE_MDN35_FAME_Tryptamine, 5-methoxy- (2TMS) MP
Synon: MST N: Tryptamine, 5-methoxy- (2TMS) MP
Synon: RI: 904369,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A246011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A246011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001054_DL-_correct
Synon: METB N: 2-(5-methoxy-1H-indol-3-yl)ethanamine
Synon: METB N: 2-(5-methoxyindol-3-yl)ethylamine
Synon: METB N: 3-(2-aminoethyl)-5-methoxyindole
Synon: METB N: 3-(2-Aminoethyl)-5-methoxyindole
Synon: METB N: 5-MeOT
Synon: METB N: 5-methoxy-1H-indole-3-ethanamine
Synon: METB N: 5-Methoxy-Tryptamin
Synon: METB N: 5-Methoxytryptamine
Synon: METB N: 5MOT
Synon: METB N: 5-MT
Synon: METB N: mexamine
Synon: METB N: O-methylserotonin
Synon: METB N: O-Methylserotonin
Synon: METB N: Tryptamine, 5-methoxy-
Synon: METB CAS: 608-07-1
Synon: METB KEGG: C05659
Synon: METB InChI: InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
Synon: METB InChIKey: JTEJPPKMYBDEMY-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3e30e1b1-942e-4f03-96df-adbad5b625b8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C17H30N2OSi2
MW: 334,604
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2144
Num Peaks: 159
 70 17; 71 11; 72 27; 76 12; 77 30; 
 78 9; 79 4; 80 2; 81 1; 82 1; 
 83 4; 84 11; 85 12; 86 544; 87 54; 
 88 24; 89 46; 90 46; 91 11; 92 2; 
 93 2; 94 1; 95 1; 97 1; 98 1; 
 99 7; 100 250; 101 44; 102 42; 103 24; 
 104 8; 105 4; 106 1; 107 1; 108 0; 
 109 1; 111 0; 113 8; 114 9; 115 20; 
 116 40; 117 132; 118 20; 119 5; 120 2; 
 121 1; 122 1; 123 0; 124 0; 125 0; 
 126 0; 127 2; 128 11; 129 13; 130 98; 
 131 38; 132 14; 133 5; 134 3; 135 2; 
 136 1; 137 1; 138 0; 139 0; 140 1; 
 141 2; 142 5; 143 10; 144 24; 145 85; 
 146 76; 150 1; 151 0; 152 6; 153 1; 
 154 1; 155 1; 156 3; 157 2; 158 20; 
 159 12; 160 97; 161 19; 162 3; 163 1; 
 164 1; 169 0; 170 4; 171 3; 172 20; 
 173 11; 174 1000; 175 194; 176 87; 177 11; 
 178 4; 179 1; 180 0; 181 0; 182 0; 
 184 2; 185 2; 186 5; 187 5; 188 6; 
 189 3; 190 5; 191 1; 192 1; 193 0; 
 199 1; 200 2; 201 3; 202 10; 203 6; 
 204 7; 205 3; 207 0; 213 0; 214 2; 
 215 3; 216 5; 217 3; 218 17; 219 5; 
 220 2; 229 2; 230 4; 231 15; 232 5; 
 233 2; 234 0; 244 1; 245 20; 246 5; 
 247 1; 259 0; 262 0; 274 0; 275 1; 
 276 1; 277 0; 288 0; 289 1; 290 1; 
 303 2; 304 13; 305 5; 306 2; 317 1; 
 318 1; 319 19; 320 6; 321 2; 322 0; 
 333 0; 334 3; 335 1; 441 0; 

Name: M001170_A246012-101-xxx_NA_899364,62_TRUE_MDN35_FAME_Senecionine (1TMS) MP
Synon: MST N: Senecionine (1TMS) MP
Synon: RI: 899364,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A246012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A246012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001170_NA_correct
Synon: METB N: B000995
Synon: METB N: Senecionine
Synon: METB CAS: 130-01-8
Synon: METB KEGG: C06176
Synon: METB InChI: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14+,15+,18+/m0/s1
Synon: METB InChIKey: HKODIGSRFALUTA-RCDLFFMESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/900dd0fd-fe18-4f1c-8b90-f3d3c8c9d634.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H32NO5Si
MW: 406,569
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2145
Num Peaks: 259
 70 7; 71 10; 72 12; 76 42; 77 123; 
 78 53; 79 109; 80 294; 81 121; 82 64; 
 83 76; 84 9; 85 11; 86 4; 87 6; 
 88 2; 89 33; 90 27; 91 89; 92 72; 
 93 416; 94 429; 95 199; 96 27; 97 11; 
 98 10; 99 11; 100 1; 101 12; 102 3; 
 103 23; 104 22; 105 25; 106 97; 107 51; 
 108 106; 109 70; 110 10; 111 14; 112 3; 
 113 13; 114 2; 115 8; 116 7; 117 78; 
 118 140; 119 349; 120 1000; 121 366; 122 259; 
 123 37; 124 9; 125 20; 126 3; 127 5; 
 128 2; 129 33; 130 7; 131 6; 132 6; 
 133 6; 134 35; 135 28; 136 316; 137 99; 
 138 70; 139 32; 140 8; 141 6; 142 3; 
 143 20; 144 36; 145 23; 146 16; 150 3; 
 151 5; 152 7; 153 18; 154 3; 155 19; 
 156 4; 157 48; 158 8; 159 10; 160 6; 
 161 3; 162 4; 163 5; 164 6; 165 7; 
 166 4; 167 7; 168 3; 169 12; 170 3; 
 171 6; 172 3; 173 2; 174 6; 175 3; 
 176 5; 177 1; 178 6; 179 2; 180 1; 
 181 34; 182 7; 183 7; 184 2; 185 2; 
 186 2; 187 1; 188 2; 189 1; 190 4; 
 191 4; 192 2; 193 3; 194 2; 195 16; 
 196 40; 197 60; 198 11; 199 8; 200 2; 
 201 1; 202 3; 203 1; 204 2; 205 1; 
 206 1; 207 2; 208 1; 209 37; 210 7; 
 211 12; 212 3; 213 1; 214 1; 215 0; 
 216 1; 217 0; 218 7; 219 11; 220 7; 
 221 2; 222 1; 223 2; 224 33; 225 18; 
 226 4; 227 19; 228 4; 229 1; 230 2; 
 231 0; 232 2; 233 0; 234 0; 235 0; 
 236 0; 237 1; 238 0; 239 0; 240 0; 
 241 1; 242 1; 243 1; 244 1; 245 0; 
 246 9; 247 4; 248 1; 249 0; 250 0; 
 251 0; 252 0; 253 0; 254 0; 255 0; 
 256 0; 257 0; 258 2; 259 0; 260 0; 
 261 0; 262 0; 263 0; 264 0; 265 0; 
 266 0; 267 0; 268 0; 269 0; 270 0; 
 271 1; 272 1; 273 1; 274 1; 275 0; 
 276 0; 277 0; 278 0; 279 0; 280 0; 
 281 1; 282 0; 283 0; 287 0; 288 0; 
 289 0; 290 0; 292 0; 293 0; 294 0; 
 295 0; 296 0; 299 0; 300 0; 304 0; 
 306 0; 308 0; 317 0; 318 0; 319 0; 
 320 0; 321 0; 326 0; 328 0; 334 0; 
 335 0; 336 0; 347 0; 348 5; 349 2; 
 350 0; 351 0; 361 0; 362 2; 363 4; 
 364 1; 365 0; 391 0; 392 5; 393 2; 
 394 0; 406 0; 407 2; 408 1; 409 0; 
 410 0; 418 0; 429 0; 440 0; 450 0; 
 508 0; 515 0; 552 0; 599 0; 

Name: M001077_A246013-101-xxx_NA_807739_TRUE_MDN35_FAME_Dihydrosphingosine (3TMS) BP
Synon: MST N: Dihydrosphingosine (3TMS) BP
Synon: RI: 807739
Synon: RI MDN35 FAME: TRUE
Synon: MST: A246013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A246013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001077_NA_correct
Synon: METB N: (2S,3R)-2-amino-1,3-octadecanediol
Synon: METB N: (2S,3R)-2-aminooctadecane-1,3-diol
Synon: METB N: (R-(R*,S*))-2-aminooctadecane-1,3-diol
Synon: METB N: 2-Amino-1,3-dihydroxyoctadecane
Synon: METB N: C18-dihydrosphingosine
Synon: METB N: D-erythro-1,3-dihydroxy-2-aminooctadecane
Synon: METB N: D-erythro-2-amino-1,3-octadecanediol
Synon: METB N: D-erythro-C18-dihydrosphingosine
Synon: METB N: Dihydrosphingosine
Synon: METB N: octadecasphinganine
Synon: METB N: Safingol
Synon: METB N: sphinganine
Synon: METB KEGG: C00836
Synon: METB InChI: InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1
Synon: METB InChIKey: OTKJDMGTUTTYMP-ZWKOTPCHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/890d890c-8727-4c9f-80fc-fd1202d5445f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H63NO2Si3
MW: 518,052
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2146
Num Peaks: 405
 70 22; 71 37; 72 38; 76 19; 77 26; 
 78 4; 79 20; 80 5; 81 46; 82 20; 
 83 49; 84 13; 85 34; 86 21; 87 24; 
 88 43; 89 25; 90 15; 91 13; 92 2; 
 93 11; 94 3; 95 35; 96 12; 97 31; 
 98 12; 99 13; 100 181; 101 58; 102 234; 
 103 109; 104 20; 105 8; 106 1; 107 5; 
 108 1; 109 14; 110 8; 111 11; 112 7; 
 113 11; 114 76; 115 104; 116 102; 117 34; 
 118 9; 119 8; 120 1; 121 3; 122 1; 
 123 4; 124 3; 125 3; 126 6; 127 4; 
 128 75; 129 56; 130 31; 131 36; 132 41; 
 133 53; 134 10; 135 7; 136 1; 137 2; 
 138 1; 139 1; 140 4; 141 6; 142 36; 
 143 16; 144 11; 145 4; 146 38; 150 3; 
 151 1; 152 1; 153 1; 154 5; 155 5; 
 156 5; 157 4; 158 8; 159 4; 160 3; 
 161 3; 162 7; 164 2; 165 1; 166 1; 
 167 1; 168 3; 169 3; 170 4; 171 3; 
 172 12; 173 4; 174 10; 175 3; 176 5; 
 177 1; 178 1; 179 0; 180 1; 181 0; 
 182 2; 183 1; 184 6; 185 2; 186 2; 
 187 2; 188 39; 189 12; 190 7; 191 2; 
 192 1; 193 0; 194 1; 195 1; 196 1; 
 197 1; 198 2; 199 1; 200 4; 201 2; 
 202 6; 203 29; 204 1000; 205 210; 206 94; 
 207 13; 208 3; 209 1; 210 1; 211 1; 
 212 2; 213 1; 214 3; 215 1; 216 59; 
 217 21; 218 8; 219 2; 220 1; 221 4; 
 222 1; 223 1; 224 1; 225 1; 226 2; 
 227 1; 228 1; 229 1; 230 5; 231 1; 
 232 2; 233 1; 234 0; 235 0; 236 1; 
 237 0; 238 1; 239 0; 240 2; 241 1; 
 242 0; 243 1; 244 1; 245 1; 246 1; 
 247 0; 248 0; 249 0; 250 0; 251 0; 
 252 1; 253 0; 254 1; 255 0; 256 0; 
 257 0; 258 2; 259 1; 260 0; 261 0; 
 262 0; 263 0; 264 1; 265 0; 266 2; 
 267 0; 268 1; 269 0; 270 0; 272 3; 
 273 1; 274 0; 275 0; 276 0; 277 0; 
 278 5; 279 1; 280 1; 281 0; 282 1; 
 283 1; 284 1; 285 0; 286 3; 287 1; 
 288 0; 289 0; 290 3; 291 2; 292 1; 
 293 0; 294 0; 295 0; 296 1; 297 0; 
 298 0; 299 0; 300 3; 301 1; 302 0; 
 303 0; 304 1; 305 1; 306 4; 307 2; 
 308 1; 309 1; 310 1; 311 1; 312 1; 
 313 3; 314 5; 315 2; 316 1; 318 0; 
 319 0; 320 0; 321 0; 322 0; 323 0; 
 324 8; 325 3; 326 2; 327 1; 328 3; 
 329 2; 330 1; 331 0; 332 0; 333 0; 
 335 0; 336 1; 337 0; 338 1; 339 0; 
 340 1; 341 0; 342 3; 343 2; 344 1; 
 346 0; 348 0; 349 0; 350 0; 351 0; 
 353 0; 354 0; 355 0; 356 1; 357 1; 
 358 1; 359 0; 360 0; 361 0; 363 0; 
 364 0; 365 0; 366 0; 367 0; 368 0; 
 369 0; 370 1; 371 1; 372 0; 373 0; 
 374 0; 375 0; 376 0; 377 0; 378 0; 
 379 0; 380 0; 381 0; 382 0; 383 0; 
 384 0; 385 1; 386 1; 387 0; 388 0; 
 389 0; 390 0; 391 0; 392 0; 393 0; 
 394 0; 395 0; 396 0; 398 1; 399 1; 
 400 0; 401 0; 402 0; 403 0; 404 0; 
 405 0; 408 0; 409 0; 410 0; 411 1; 
 412 4; 413 16; 414 162; 415 75; 416 28; 
 417 8; 418 2; 419 1; 420 0; 421 0; 
 422 0; 423 0; 424 0; 426 0; 427 0; 
 428 0; 429 0; 434 0; 435 0; 436 0; 
 437 0; 438 0; 439 0; 441 0; 443 0; 
 454 0; 455 0; 457 0; 458 0; 459 0; 
 460 0; 461 0; 473 0; 474 0; 476 0; 
 477 0; 478 0; 479 0; 482 0; 493 0; 
 494 0; 496 0; 498 0; 501 0; 502 3; 
 503 3; 504 1; 505 1; 506 0; 507 0; 
 514 0; 515 0; 516 0; 517 0; 519 0; 
 520 0; 537 0; 546 0; 548 0; 550 0; 
 552 0; 556 0; 558 0; 560 0; 562 0; 
 564 0; 565 0; 566 0; 567 0; 568 0; 
 570 0; 572 0; 574 0; 575 0; 577 0; 
 585 0; 587 0; 589 0; 590 0; 597 0; 

Name: M000000_A246014-101-xxx_NA_864531,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 864531,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A246014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A246014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/644e1e36-999d-46d7-8aff-cb84140001a9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2147
Num Peaks: 328
 70 3; 71 10; 72 106; 76 117; 77 248; 
 78 67; 79 201; 80 10; 81 17; 82 2; 
 83 1; 85 17; 86 4; 87 16; 88 5; 
 89 203; 90 37; 91 196; 92 47; 93 4; 
 94 10; 95 2; 96 0; 97 1; 98 3; 
 99 29; 100 6; 101 315; 102 105; 103 405; 
 104 140; 105 1000; 106 90; 107 10; 108 5; 
 109 6; 111 4; 113 2; 114 1; 115 74; 
 116 97; 117 363; 118 119; 119 99; 120 7; 
 121 0; 122 9; 123 3; 124 3; 125 1; 
 127 2; 128 4; 129 253; 130 63; 131 129; 
 132 62; 133 314; 134 55; 135 45; 136 4; 
 137 46; 138 1; 141 1; 142 23; 143 275; 
 144 39; 145 252; 146 80; 150 13; 151 18; 
 152 3; 153 3; 154 1; 155 47; 156 1; 
 157 38; 158 28; 159 45; 160 44; 161 107; 
 162 17; 163 26; 164 1; 165 3; 166 3; 
 167 1; 169 16; 170 20; 171 10; 172 2; 
 173 48; 174 11; 175 145; 176 49; 177 79; 
 178 9; 179 28; 180 3; 181 2; 182 0; 
 183 6; 185 4; 186 3; 187 11; 188 2; 
 189 188; 190 63; 191 99; 192 32; 193 5; 
 194 1; 197 1; 200 1; 201 190; 202 27; 
 203 83; 204 728; 205 152; 206 66; 207 40; 
 208 3; 209 1; 215 4; 216 4; 217 185; 
 218 108; 219 123; 220 31; 221 1; 222 3; 
 223 55; 224 4; 225 0; 226 0; 227 0; 
 229 5; 230 6; 231 33; 232 27; 233 92; 
 234 28; 235 12; 236 4; 237 8; 240 0; 
 241 0; 242 8; 243 16; 244 13; 245 8; 
 246 0; 247 22; 248 4; 249 51; 250 13; 
 251 117; 252 20; 253 4; 257 3; 258 1; 
 259 1; 260 12; 261 2; 262 0; 263 19; 
 264 1; 265 87; 266 83; 267 10; 268 1; 
 273 10; 274 3; 275 32; 276 3; 277 13; 
 278 5; 279 11; 280 2; 281 0; 288 2; 
 289 12; 290 7; 291 51; 292 15; 293 34; 
 294 13; 295 7; 299 1; 303 4; 307 3; 
 308 63; 309 20; 310 8; 311 3; 312 0; 
 317 0; 318 1; 319 1; 320 0; 321 3; 
 322 3; 323 95; 324 32; 325 7; 326 2; 
 333 0; 337 2; 338 145; 339 39; 340 10; 
 341 1; 343 0; 344 0; 346 2; 347 1; 
 348 2; 350 0; 351 23; 352 4; 353 3; 
 354 2; 355 0; 357 1; 358 0; 359 1; 
 360 0; 362 3; 363 1; 364 2; 365 2; 
 366 0; 367 1; 368 2; 369 1; 370 1; 
 375 0; 378 1; 379 1; 380 0; 382 0; 
 388 1; 393 2; 395 0; 396 1; 398 0; 
 400 0; 401 0; 403 1; 405 1; 409 4; 
 410 1; 411 0; 412 1; 413 0; 414 2; 
 415 0; 425 1; 426 2; 427 1; 428 0; 
 429 0; 435 0; 447 1; 452 1; 456 1; 
 457 0; 465 0; 469 0; 478 0; 482 2; 
 483 22; 484 12; 485 2; 486 1; 488 1; 
 489 1; 496 0; 497 12; 498 84; 499 42; 
 500 21; 501 3; 503 1; 504 0; 507 0; 
 510 1; 511 1; 514 0; 515 1; 516 0; 
 517 1; 518 0; 521 0; 522 1; 523 1; 
 524 0; 528 0; 529 1; 530 1; 532 0; 
 534 1; 536 1; 538 1; 541 1; 543 1; 
 545 1; 547 0; 549 0; 555 0; 556 1; 
 557 0; 562 0; 563 0; 565 0; 568 1; 
 571 0; 573 1; 574 1; 575 1; 577 2; 
 581 0; 585 0; 586 1; 589 1; 592 2; 
 593 1; 596 1; 599 0; 

Name: M000000_A246015-101-xxx_NA_864318,19_PRED_MDN35_FAME_NA246015
Synon: MST N: NA246015
Synon: RI: 864318,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A246015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A246015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fdf9059a-dc03-47e5-b8fa-2be1a6d8522e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2148
Num Peaks: 486
 70 73; 71 28; 72 76; 76 39; 77 112; 
 78 3; 79 62; 80 14; 81 414; 82 108; 
 83 28; 84 412; 85 98; 86 19; 87 40; 
 88 42; 89 599; 90 48; 91 70; 92 7; 
 93 1; 94 51; 95 52; 96 2; 97 24; 
 98 7; 99 126; 100 86; 101 146; 102 36; 
 103 1000; 104 90; 105 115; 106 24; 107 44; 
 108 8; 109 474; 110 94; 111 184; 112 19; 
 113 77; 114 276; 115 114; 116 62; 117 548; 
 118 44; 119 58; 120 6; 121 26; 122 12; 
 123 49; 124 16; 125 8; 126 71; 127 2; 
 128 30; 129 291; 130 75; 131 85; 132 11; 
 133 210; 134 34; 135 71; 136 9; 137 10; 
 138 38; 139 66; 140 20; 141 15; 142 81; 
 143 73; 144 26; 145 546; 146 82; 150 7; 
 151 78; 152 39; 153 15; 154 37; 155 39; 
 156 17; 157 36; 158 21; 159 14; 160 12; 
 161 21; 162 4; 163 36; 164 14; 165 9; 
 166 12; 167 21; 168 87; 169 82; 170 25; 
 171 1; 172 7; 173 130; 174 52; 175 12; 
 176 25; 177 6; 178 2; 179 1; 180 62; 
 181 17; 182 51; 183 313; 184 54; 185 12; 
 186 23; 187 9; 188 1; 189 18; 190 6; 
 191 25; 192 15; 193 7; 194 15; 195 17; 
 196 6; 197 43; 198 62; 199 29; 200 25; 
 201 16; 202 20; 203 21; 204 11; 205 12; 
 206 1; 207 2; 208 6; 209 12; 210 3; 
 211 2; 212 44; 213 2; 214 49; 216 11; 
 217 41; 218 43; 219 3; 221 8; 222 8; 
 223 5; 224 6; 225 19; 226 10; 228 13; 
 229 8; 230 11; 231 31; 232 7; 233 3; 
 234 10; 235 2; 236 14; 237 1; 238 8; 
 239 2; 240 18; 241 33; 242 10; 243 16; 
 244 24; 245 8; 247 10; 248 8; 249 5; 
 250 8; 251 7; 252 6; 253 7; 254 11; 
 255 7; 256 40; 257 3; 258 14; 259 8; 
 260 12; 261 12; 262 89; 263 31; 264 11; 
 265 8; 266 4; 268 6; 270 30; 271 550; 
 272 133; 273 70; 274 4; 275 18; 276 4; 
 277 14; 278 9; 279 2; 280 3; 281 4; 
 282 10; 283 5; 284 1; 285 4; 286 11; 
 287 2; 288 1; 290 5; 291 3; 292 14; 
 293 13; 294 17; 295 10; 296 3; 298 1; 
 299 1; 300 9; 302 9; 303 12; 304 4; 
 305 7; 306 4; 307 3; 308 4; 309 18; 
 310 1; 312 10; 313 4; 314 4; 315 8; 
 316 4; 317 13; 318 13; 319 8; 320 5; 
 321 11; 323 1; 325 13; 326 4; 327 3; 
 328 9; 330 7; 331 8; 332 11; 333 2; 
 334 8; 335 15; 336 4; 337 11; 338 1; 
 339 4; 340 8; 341 12; 342 29; 343 707; 
 344 214; 345 92; 346 10; 347 3; 348 13; 
 349 14; 352 1; 353 4; 354 1; 355 2; 
 356 3; 358 2; 359 10; 360 16; 361 6; 
 362 7; 363 4; 364 13; 365 7; 366 27; 
 367 5; 368 17; 369 4; 370 14; 371 5; 
 372 4; 373 5; 374 7; 375 8; 377 13; 
 378 2; 379 6; 381 4; 383 6; 384 1; 
 385 4; 386 3; 388 9; 390 6; 391 4; 
 392 12; 393 3; 394 7; 395 11; 396 1; 
 397 13; 398 1; 399 11; 400 6; 401 1; 
 402 6; 403 8; 404 4; 405 4; 406 8; 
 407 5; 408 7; 409 4; 410 9; 411 1; 
 412 8; 413 14; 414 11; 415 1; 416 12; 
 417 1; 418 2; 419 3; 420 8; 421 12; 
 422 3; 423 2; 424 2; 425 10; 426 14; 
 427 8; 428 5; 429 2; 430 6; 432 11; 
 433 11; 434 6; 435 6; 436 4; 437 11; 
 438 5; 439 13; 440 2; 442 1; 443 3; 
 444 8; 445 4; 448 2; 449 11; 450 14; 
 451 6; 453 15; 454 3; 455 2; 456 12; 
 457 14; 458 1; 459 6; 460 4; 462 9; 
 463 7; 464 2; 465 3; 466 8; 467 3; 
 468 16; 469 5; 470 3; 471 12; 472 2; 
 473 3; 474 8; 476 2; 478 6; 480 3; 
 481 5; 482 5; 483 12; 484 14; 485 6; 
 486 1; 487 6; 488 5; 489 2; 490 5; 
 491 3; 492 2; 493 7; 495 8; 496 7; 
 497 5; 498 3; 499 7; 500 2; 501 4; 
 502 8; 503 21; 504 4; 506 9; 507 7; 
 508 3; 510 6; 511 2; 512 4; 513 7; 
 514 8; 515 3; 517 6; 518 4; 519 2; 
 520 8; 521 3; 522 8; 523 5; 524 11; 
 525 13; 526 13; 527 7; 528 1; 529 7; 
 530 3; 531 2; 532 10; 533 8; 534 1; 
 535 5; 538 2; 539 6; 540 12; 541 2; 
 542 7; 543 2; 544 7; 545 8; 546 13; 
 547 4; 548 1; 549 9; 550 2; 551 11; 
 552 11; 553 11; 554 9; 555 9; 556 4; 
 557 3; 558 4; 559 3; 560 9; 561 6; 
 562 16; 563 10; 564 9; 565 7; 566 13; 
 567 7; 569 12; 570 3; 571 9; 572 7; 
 573 6; 574 12; 575 12; 576 11; 577 2; 
 578 10; 579 7; 580 10; 581 5; 583 3; 
 584 1; 585 8; 586 14; 587 6; 588 14; 
 589 9; 590 10; 591 13; 592 1; 593 19; 
 595 4; 596 9; 597 8; 598 11; 599 3; 
 600 10; 

Name: M000000_A246016-101-xxx_NA_859927,75_PRED_MDN35_FAME_RL-1_4TMS
Synon: MST N: RL-1_4TMS
Synon: RI: 859927,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A246016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A246016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/df26bb98-adc4-4ac6-b02e-deda3907e41e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2149
Num Peaks: 255
 70 22; 71 25; 76 24; 77 23; 78 2; 
 79 20; 80 4; 81 46; 82 12; 83 100; 
 84 11; 85 34; 86 6; 87 12; 88 5; 
 89 11; 90 2; 91 9; 93 27; 94 4; 
 95 23; 96 7; 97 39; 98 7; 99 33; 
 101 54; 102 11; 103 87; 104 9; 105 9; 
 107 20; 108 4; 109 21; 110 6; 111 39; 
 112 5; 113 13; 115 132; 116 85; 117 204; 
 118 22; 119 21; 120 3; 121 2; 122 1; 
 123 6; 124 2; 125 10; 126 2; 127 20; 
 129 178; 130 337; 131 170; 132 169; 133 131; 
 134 22; 135 70; 136 8; 137 2; 138 1; 
 139 3; 141 12; 142 10; 143 119; 144 17; 
 145 36; 150 8; 151 7; 152 3; 153 56; 
 154 7; 155 47; 156 12; 157 52; 158 12; 
 159 38; 160 6; 161 15; 162 3; 163 7; 
 164 2; 165 1; 166 1; 167 3; 168 1; 
 169 12; 170 2; 171 20; 172 4; 173 8; 
 174 3; 175 24; 176 4; 177 9; 178 1; 
 179 1; 180 1; 181 1; 183 60; 184 9; 
 185 17; 186 3; 187 5; 189 162; 190 36; 
 191 141; 192 24; 193 14; 194 2; 195 1; 
 196 1; 197 2; 199 9; 200 3; 201 16; 
 205 1000; 206 444; 207 64; 208 14; 209 4; 
 210 2; 211 2; 212 2; 213 3; 214 2; 
 215 20; 217 474; 218 102; 219 48; 220 11; 
 221 19; 222 5; 223 3; 224 1; 225 3; 
 227 111; 228 20; 229 49; 230 18; 231 102; 
 232 24; 233 21; 234 6; 235 3; 236 1; 
 237 1; 239 2; 240 1; 241 9; 243 387; 
 244 81; 245 59; 246 13; 247 12; 248 4; 
 249 2; 250 1; 251 1; 252 1; 253 1; 
 255 2; 257 22; 258 5; 259 11; 260 3; 
 261 3; 262 1; 263 1; 264 1; 265 6; 
 266 2; 267 2; 268 1; 269 1; 270 1; 
 271 4; 273 56; 274 14; 275 15; 276 3; 
 277 2; 278 1; 279 1; 281 1; 283 1; 
 284 1; 285 1; 287 1; 289 3; 291 39; 
 292 10; 293 5; 294 1; 299 1; 301 15; 
 302 3; 303 7; 304 4; 305 41; 306 12; 
 307 7; 308 2; 309 1; 313 1; 314 1; 
 315 46; 316 13; 317 52; 318 17; 319 45; 
 320 12; 321 15; 322 4; 323 1; 324 1; 
 327 1; 329 1; 331 2; 332 1; 333 5; 
 334 2; 335 1; 336 1; 339 1; 345 1; 
 347 7; 348 2; 349 2; 357 1; 359 1; 
 361 100; 362 31; 363 56; 364 17; 365 8; 
 366 2; 371 1; 372 1; 374 91; 375 27; 
 376 10; 377 2; 379 2; 387 1; 388 1; 
 389 4; 390 1; 393 5; 394 2; 395 1; 
 396 1; 403 1; 427 1; 435 1; 445 1; 

Name: M000124_A247001-101-xxx_NA_863697,56_PRED_MDN35_FAME_Inositol-2-phosphate, myo- (7TMS)
Synon: MST N: Inositol-2-phosphate, myo- (7TMS)
Synon: RI: 863697,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A247001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A247001-101-xxx_
Synon: MST SEL MASS: 299|318|387|315|217
Synon: METB: M000124_myo-_preferred
Synon: METB N: 1D-myo-inositol 2-(dihydrogen phosphate)
Synon: METB N: 1D-myo-inositol 2-phosphate
Synon: METB N: Inositol 2-monophosphate
Synon: METB N: Inositol 2-phosphate
Synon: METB N: Inositol-2-phosphate
Synon: METB N: Inositol-2-phosphate, myo-
Synon: METB N: myo-Inositol 2-monophosphate
Synon: METB N: myo-inositol 2-phosphate
Synon: METB KEGG: C01177
Synon: METB MAPMAN: Inositol-2-P
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4+,5-,6+
Synon: METB InChIKey: INAPMGSXUVUWAF-QWBQGLJISA-N
Synon: METB CLASS: Polyol (Inositol, Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e530ea3c-bed0-495c-826f-07753560116c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H69O9PSi7
MW: 765,404
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2151
Num Peaks: 254
 70 19; 71 29; 72 143; 76 38; 77 124; 
 78 10; 79 38; 81 143; 82 10; 83 29; 
 84 10; 85 38; 86 10; 87 48; 88 19; 
 89 38; 90 10; 91 29; 92 10; 93 10; 
 94 10; 95 10; 96 10; 97 19; 98 19; 
 99 48; 100 10; 101 76; 102 29; 103 257; 
 104 29; 105 48; 106 10; 107 19; 109 48; 
 111 48; 112 10; 113 48; 115 57; 116 38; 
 117 76; 118 10; 119 57; 120 10; 121 19; 
 123 10; 125 19; 126 10; 127 67; 128 10; 
 129 390; 130 38; 131 210; 132 38; 133 610; 
 134 86; 135 114; 136 10; 137 48; 139 19; 
 140 10; 141 29; 142 29; 143 171; 144 19; 
 145 19; 146 10; 150 29; 151 57; 152 10; 
 153 38; 154 19; 155 57; 156 38; 157 48; 
 158 10; 159 19; 161 29; 162 10; 163 19; 
 164 10; 165 19; 166 10; 167 19; 168 10; 
 169 48; 170 10; 171 10; 173 10; 175 19; 
 177 19; 178 10; 179 19; 180 10; 181 67; 
 182 19; 183 29; 184 10; 185 10; 187 10; 
 189 76; 190 67; 191 429; 192 86; 193 105; 
 194 19; 195 38; 196 10; 197 19; 199 10; 
 201 19; 203 19; 204 171; 205 67; 206 19; 
 207 152; 208 29; 209 29; 210 10; 211 267; 
 212 48; 213 29; 214 10; 215 38; 216 19; 
 217 476; 218 105; 219 38; 220 10; 221 86; 
 222 19; 223 10; 225 86; 226 19; 227 86; 
 228 19; 229 19; 230 95; 231 38; 232 19; 
 237 10; 239 19; 240 10; 241 10; 242 10; 
 243 105; 244 29; 245 67; 246 124; 247 29; 
 248 10; 252 19; 253 10; 254 10; 255 86; 
 256 19; 257 29; 265 29; 266 10; 267 10; 
 268 10; 269 29; 270 29; 271 29; 272 10; 
 283 38; 284 19; 285 57; 286 19; 291 38; 
 292 10; 293 10; 297 10; 298 105; 299 1000; 
 300 324; 301 152; 302 29; 303 10; 304 19; 
 305 76; 306 38; 307 19; 313 38; 314 95; 
 315 810; 316 257; 317 229; 318 886; 319 314; 
 320 133; 321 29; 329 10; 331 19; 332 19; 
 333 10; 341 19; 342 48; 343 76; 344 38; 
 345 57; 346 19; 347 10; 357 10; 358 10; 
 359 10; 360 10; 369 10; 370 10; 371 10; 
 372 19; 373 57; 374 29; 375 10; 385 19; 
 386 162; 387 590; 388 286; 389 229; 390 76; 
 391 29; 392 10; 416 10; 417 10; 418 10; 
 419 10; 420 10; 428 10; 429 29; 430 19; 
 431 19; 432 29; 433 38; 434 19; 435 10; 
 442 10; 443 10; 455 10; 456 10; 457 19; 
 458 10; 461 10; 462 10; 466 10; 469 19; 
 470 48; 471 29; 472 10; 493 19; 494 48; 
 495 29; 496 19; 497 10; 530 10; 

Name: M000273_A247002-101-xxx_NA_876823,81_TRUE_MDN35_FAME_Uridine (3TMS)
Synon: MST N: Uridine (3TMS)
Synon: RI: 876823,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A247002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A247002-101-xxx_
Synon: MST SEL MASS: 217|259|243|230|169
Synon: METB: M000273_DL-_correct
Synon: METB N: (uridine) 1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione
Synon: METB N: 1-((3S,4R)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione
Synon: METB N: 1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione
Synon: METB N: 1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione(uridine)
Synon: METB N: 1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione
Synon: METB N: 1-beta-D-Ribofuranosyluracil
Synon: METB N: beta-Ribofuranoside, uracil-1
Synon: METB N: Uracil, 1-beta-ribofuranosyl-
Synon: METB N: Uracil-1-beta-D-ribofuranoside
Synon: METB N: Uracil-1-ß-D-ribofuranoside
Synon: METB N: Urd
Synon: METB N: Uridin
Synon: METB N: uridine
Synon: METB N: Uridine
Synon: METB KEGG: C00299
Synon: METB MAPMAN: Uridine
Synon: METB InChI: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)
Synon: METB InChIKey: DRTQHJPVMGBUCF-UHFFFAOYSA-N
Synon: METB CLASS: Nucleoside
Synon: METB: M000273_D-_preferred
Synon: METB N: (uridine) 1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione
Synon: METB N: 1-((3S,4R)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione
Synon: METB N: 1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione
Synon: METB N: 1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione(uridine)
Synon: METB N: 1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione
Synon: METB N: 1-beta-D-Ribofuranosyluracil
Synon: METB N: beta-Ribofuranoside, uracil-1
Synon: METB N: Uracil, 1-beta-ribofuranosyl-
Synon: METB N: Uracil-1-beta-D-ribofuranoside
Synon: METB N: Uracil-1-ß-D-ribofuranoside
Synon: METB N: Urd
Synon: METB N: Uridin
Synon: METB N: uridine
Synon: METB N: Uridine
Synon: METB CAS: 58-96-8
Synon: METB KEGG: C00299
Synon: METB MAPMAN: Uridine
Synon: METB InChI: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
Synon: METB InChIKey: DRTQHJPVMGBUCF-XVFCMESISA-N
Synon: METB CLASS: Nucleoside
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/63cf31e2-6697-41e0-9700-4153bd9f395c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H36N2O6Si3
MW: 460,745
CAS#: 10457-16-6
Comment: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2152
Num Peaks: 124
 70 26; 71 16; 76 19; 77 16; 79 68; 
 81 19; 82 16; 83 18; 84 7; 85 18; 
 86 9; 87 14; 89 37; 95 14; 96 12; 
 97 28; 99 106; 100 34; 101 64; 102 15; 
 103 366; 104 32; 105 19; 110 5; 111 15; 
 112 12; 113 37; 114 21; 115 77; 116 28; 
 117 64; 118 6; 119 15; 124 11; 125 9; 
 126 18; 127 19; 129 161; 130 22; 131 73; 
 132 15; 133 156; 134 20; 135 17; 137 6; 
 138 9; 140 12; 141 17; 143 66; 144 9; 
 145 22; 150 9; 152 5; 153 25; 154 14; 
 155 26; 156 9; 157 32; 158 7; 159 10; 
 163 12; 167 7; 168 27; 169 302; 170 43; 
 171 31; 173 8; 174 6; 175 7; 177 8; 
 181 3; 183 25; 185 67; 186 11; 187 7; 
 189 49; 191 112; 192 14; 196 6; 198 6; 
 203 17; 204 46; 205 14; 211 29; 213 61; 
 215 43; 217 1000; 218 230; 219 102; 220 22; 
 221 31; 222 7; 223 4; 226 17; 227 9; 
 229 12; 230 53; 231 40; 232 11; 239 10; 
 241 15; 243 131; 244 19; 245 64; 246 12; 
 257 28; 259 228; 260 46; 261 19; 265 27; 
 266 7; 267 18; 280 7; 283 4; 299 47; 
 300 11; 315 28; 316 8; 317 8; 318 4; 
 348 10; 349 8; 445 13; 446 5; 

Name: M000870_A247006-101-xxx_NA_864385,56_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 864385,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A247006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A247006-101-xxx_
Synon: MST SEL MASS: 221|281|355|429|503
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/00688377-9e91-4119-b1b0-0faa15f069c0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2153
Num Peaks: 142
 72 15; 76 8; 85 23; 87 60; 89 8; 
 96 15; 103 30; 115 8; 117 68; 118 8; 
 119 15; 129 8; 131 98; 132 15; 133 105; 
 134 8; 145 68; 146 8; 150 15; 154 8; 
 155 8; 161 8; 163 8; 177 8; 179 8; 
 189 8; 191 68; 192 15; 193 38; 205 75; 
 206 23; 207 466; 208 90; 209 53; 210 8; 
 219 15; 221 1000; 222 233; 223 128; 224 23; 
 225 8; 235 8; 249 38; 250 8; 251 30; 
 252 8; 253 8; 263 8; 265 83; 266 23; 
 267 165; 268 38; 269 23; 279 45; 280 23; 
 281 759; 282 226; 283 135; 284 30; 285 8; 
 295 173; 296 53; 297 30; 298 8; 311 8; 
 323 15; 324 8; 325 68; 326 30; 327 90; 
 328 30; 329 23; 339 30; 340 23; 341 180; 
 342 68; 343 38; 344 8; 353 8; 354 38; 
 355 789; 356 316; 357 195; 358 45; 359 23; 
 360 8; 369 53; 370 23; 371 8; 372 8; 
 383 8; 385 15; 386 8; 387 8; 399 30; 
 400 23; 401 68; 402 30; 403 15; 404 8; 
 414 8; 415 60; 416 30; 417 15; 427 8; 
 428 23; 429 301; 430 150; 431 90; 432 30; 
 433 8; 459 15; 460 15; 461 23; 462 8; 
 463 8; 473 8; 474 8; 475 15; 476 8; 
 487 8; 488 8; 489 15; 490 8; 491 8; 
 502 23; 503 135; 504 90; 505 53; 506 23; 
 507 8; 533 8; 534 8; 535 8; 536 8; 
 562 8; 563 8; 577 23; 578 15; 579 15; 
 580 8; 581 8; 

Name: M000106_A247007-101-xxx_NA_822511_TRUE_MDN35_FAME_Spermidine [+CO2] (5TMS)
Synon: MST N: Spermidine [+CO2] (5TMS)
Synon: RI: 822511
Synon: RI MDN35 FAME: TRUE
Synon: MST: A247007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A247007-101-xxx_
Synon: MST SEL MASS: 174|128|476|534|142
Synon: METB: M000106_no_preferred
Synon: METB N: 1,5,10-triazadecane
Synon: METB N: 1,8-Diamino-4-azaoctane
Synon: METB N: 4-azaoctamethylenediamine
Synon: METB N: 4-azaoctane-1,8-diamine
Synon: METB N: Butane-1,4-diamine, N-(3-aminopropyl)-
Synon: METB N: N-(3-Aminopropyl)-1,4-butane-diamine
Synon: METB N: N-(3-Aminopropyl)-1,4-diaminobutane
Synon: METB N: N-(3-aminopropyl)butane-1,4-diamine
Synon: METB N: Spermidin
Synon: METB N: spermidine
Synon: METB N: Spermidine
Synon: METB CAS: 124-20-9
Synon: METB KEGG: C00315
Synon: METB MAPMAN: spermidine
Synon: METB InChI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
Synon: METB InChIKey: ATHGHQPFGPMSJY-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Poly)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c2b8ddce-05af-4879-91d2-562dab021d0f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H59N3Si5
MW: 506,152
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2154
Num Peaks: 137
 85 13; 86 306; 87 39; 88 17; 89 4; 
 92 1; 95 2; 96 5; 97 6; 98 15; 
 99 18; 100 155; 101 24; 102 32; 103 7; 
 104 2; 105 1; 108 1; 110 6; 111 2; 
 112 30; 113 9; 114 26; 115 16; 116 54; 
 117 29; 118 6; 119 4; 120 1; 121 1; 
 123 1; 124 2; 125 2; 126 21; 127 4; 
 128 243; 129 39; 130 81; 131 42; 132 17; 
 133 29; 134 5; 135 3; 137 1; 139 1; 
 140 7; 141 6; 142 80; 143 15; 144 21; 
 145 7; 146 35; 150 1; 154 3; 155 4; 
 156 19; 157 7; 158 18; 159 6; 160 21; 
 161 5; 162 3; 163 1; 168 1; 169 2; 
 170 7; 171 5; 172 61; 173 15; 174 1000; 
 175 184; 176 80; 177 8; 183 2; 184 3; 
 185 4; 186 27; 187 6; 188 23; 189 5; 
 190 4; 191 1; 197 2; 198 2; 199 2; 
 200 21; 201 10; 202 6; 203 2; 204 3; 
 205 2; 206 1; 208 1; 209 1; 211 1; 
 213 3; 214 9; 215 3; 216 6; 217 2; 
 218 2; 219 1; 220 1; 225 2; 226 1; 
 227 2; 229 2; 230 1; 231 1; 243 1; 
 246 1; 247 1; 248 6; 249 1; 260 1; 
 261 1; 274 5; 275 2; 276 1; 287 1; 
 288 2; 289 2; 315 6; 316 1; 317 1; 
 372 1; 374 1; 375 2; 420 1; 421 5; 
 422 3; 423 2; 475 6; 476 22; 477 10; 
 478 5; 479 2; 

Name: M000750_A247008-101-xxx_NA_861887,19_PRED_MDN35_FAME_Heneicosan-1-ol, n- (1TMS)
Synon: MST N: Heneicosan-1-ol, n- (1TMS)
Synon: RI: 861887,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A247008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A247008-101-xxx_
Synon: MST SEL MASS: 369|75|97|111|125
Synon: METB: M000750_n-_preferred
Synon: METB N: Heneicosan-1-ol
Synon: METB N: Heneicosan-1-ol, n-
Synon: METB CAS: 15594-90-8
Synon: METB InChI: InChI=1S/C21H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h22H,2-21H2,1H3
Synon: METB InChIKey: FIPPFBHCBUDBRR-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Mono, Primary)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0a190b43-8065-4c0a-ba93-c7fb94460498.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H52OSi
MW: 384,755
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2155
Num Peaks: 125
 70 28; 71 130; 72 16; 76 37; 77 38; 
 78 2; 79 5; 80 2; 81 31; 82 27; 
 83 200; 84 22; 85 95; 86 7; 87 14; 
 88 8; 89 144; 90 15; 91 86; 92 7; 
 93 6; 94 1; 95 28; 96 18; 97 244; 
 98 25; 99 48; 100 6; 101 69; 102 8; 
 103 305; 104 28; 105 12; 106 1; 107 2; 
 109 14; 110 7; 111 130; 112 16; 113 28; 
 114 4; 115 42; 116 5; 117 5; 118 1; 
 121 1; 123 6; 124 4; 125 54; 126 8; 
 127 14; 128 2; 129 34; 130 4; 131 9; 
 132 1; 135 1; 137 3; 138 3; 139 18; 
 140 4; 141 8; 142 1; 143 12; 144 1; 
 145 5; 151 2; 152 2; 153 8; 154 2; 
 155 3; 157 6; 158 1; 159 2; 166 1; 
 167 5; 168 1; 169 2; 171 5; 173 1; 
 180 1; 181 3; 182 1; 183 1; 185 5; 
 187 1; 195 2; 196 1; 197 1; 199 4; 
 201 1; 209 1; 213 4; 223 1; 227 4; 
 229 1; 237 1; 241 5; 242 1; 243 1; 
 255 6; 256 1; 257 1; 266 2; 269 6; 
 270 1; 271 1; 283 6; 284 1; 285 1; 
 294 2; 297 4; 298 1; 311 2; 339 1; 
 353 14; 354 4; 355 1; 367 3; 369 1000; 
 370 370; 371 97; 372 16; 373 2; 383 1; 

Name: M000000_A247009-101-xxx_NA_868059,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 868059,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A247009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A247009-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/949a438a-d387-4108-8ec6-0a39a4d9f60e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2156
Num Peaks: 270
 70 20; 71 25; 72 80; 76 92; 77 80; 
 78 3; 79 41; 80 5; 81 16; 82 12; 
 83 57; 84 4; 85 32; 86 4; 87 16; 
 88 17; 89 112; 90 9; 91 168; 92 11; 
 93 25; 94 8; 95 26; 96 1; 97 6; 
 99 19; 100 4; 101 12; 102 20; 103 105; 
 104 34; 105 25; 106 4; 107 18; 108 11; 
 109 12; 110 7; 111 14; 113 11; 115 103; 
 116 39; 117 289; 118 39; 119 85; 120 9; 
 121 14; 122 1; 123 6; 124 1; 125 0; 
 127 3; 128 28; 129 88; 130 15; 131 151; 
 132 51; 133 136; 134 18; 135 48; 136 7; 
 137 1; 138 2; 139 0; 140 1; 141 53; 
 142 14; 143 77; 144 30; 145 65; 146 38; 
 150 6; 151 8; 153 3; 154 3; 155 11; 
 157 13; 158 1; 159 45; 160 36; 161 52; 
 162 8; 163 32; 164 1; 165 3; 168 1; 
 169 3; 172 4; 173 34; 174 26; 175 114; 
 176 18; 177 16; 178 11; 179 6; 181 0; 
 182 5; 183 46; 184 4; 185 17; 186 9; 
 187 20; 188 8; 189 29; 190 60; 191 26; 
 192 7; 193 6; 195 2; 199 0; 201 37; 
 202 8; 203 112; 204 54; 205 23; 206 11; 
 207 6; 212 3; 213 2; 214 1; 215 3; 
 216 6; 217 83; 218 433; 219 110; 220 29; 
 221 2; 223 0; 226 1; 229 53; 230 10; 
 231 15; 232 37; 233 53; 234 19; 235 7; 
 237 4; 239 0; 242 7; 243 15; 244 1; 
 245 59; 246 12; 247 59; 248 26; 249 30; 
 250 5; 251 2; 252 1; 253 2; 257 4; 
 258 3; 259 8; 260 9; 261 17; 262 62; 
 263 26; 264 8; 266 1; 272 0; 273 30; 
 274 6; 275 73; 276 23; 277 1000; 278 196; 
 279 64; 280 7; 281 0; 285 0; 286 0; 
 289 0; 290 2; 291 125; 292 59; 293 24; 
 294 8; 295 5; 296 0; 297 1; 298 0; 
 299 2; 301 0; 304 1; 305 10; 306 2; 
 307 15; 308 3; 309 2; 310 0; 317 5; 
 318 1; 319 17; 320 1; 321 13; 322 4; 
 323 4; 325 1; 330 0; 332 4; 333 1; 
 334 0; 335 3; 336 3; 337 1; 338 9; 
 340 0; 341 0; 343 1; 345 1; 346 1; 
 347 1; 348 1; 349 5; 350 4; 351 49; 
 352 12; 353 8; 354 3; 361 1; 362 4; 
 363 3; 364 1; 365 6; 366 1; 367 0; 
 368 0; 377 0; 379 0; 381 1; 382 5; 
 383 0; 384 0; 387 1; 388 0; 389 0; 
 391 1; 392 2; 395 0; 406 1; 408 2; 
 409 1; 413 1; 416 1; 419 0; 429 0; 
 437 1; 438 67; 439 657; 440 290; 441 128; 
 442 38; 443 6; 446 0; 447 1; 451 0; 
 452 5; 454 9; 455 3; 456 1; 464 0; 
 465 1; 479 1; 480 0; 498 0; 527 0; 
 531 1; 535 0; 536 0; 575 0; 586 0; 

Name: M000717_A248001-101-xxx_NA_865654,44_PRED_MDN35_FAME_Tryptamine, 5-hydroxy- (4TMS)
Synon: MST N: Tryptamine, 5-hydroxy- (4TMS)
Synon: RI: 865654,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A248001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A248001-101-xxx_
Synon: MST SEL MASS: 174|290|449|464|86
Synon: METB: M000717_NA_preferred
Synon: METB N: 3-(2-aminoethyl)-1H-indol-5-ol
Synon: METB N: 5-HT
Synon: METB N: 5-Hydroxytryptamine
Synon: METB N: Enteramine
Synon: METB N: serotonin
Synon: METB N: Serotonin
Synon: METB N: serotonine
Synon: METB N: thrombocytin
Synon: METB N: thrombotonin
Synon: METB N: Tryptamine, 5-hydroxy-
Synon: METB CAS: 50-67-9
Synon: METB KEGG: C00780
Synon: METB InChI: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
Synon: METB InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
Synon: METB CLASS: Indole (Amine)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0525d278-9282-4994-9975-4f097fcb808a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H44N2OSi4
MW: 464,940
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2159
Num Peaks: 49
 86 124; 87 12; 88 5; 100 57; 101 9; 
 102 9; 116 6; 117 16; 130 19; 131 13; 
 132 5; 144 8; 146 8; 158 10; 172 12; 
 174 1000; 175 184; 176 82; 177 9; 186 8; 
 200 5; 202 20; 203 10; 216 6; 217 7; 
 218 7; 230 7; 232 3; 233 5; 260 10; 
 274 5; 276 6; 288 6; 290 40; 291 12; 
 292 6; 302 7; 303 6; 304 6; 361 12; 
 362 7; 363 6; 375 5; 449 15; 450 8; 
 451 5; 464 9; 465 6; 466 6; 

Name: M000000_A248004-101-xxx_NA_868078,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 868078,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A248004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A248004-101-xxx_
Synon: MST SEL MASS: 437|257|347|303|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aeafd4c6-070a-4af6-9df6-4de91cda4ce9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2160
Num Peaks: 43
 70 104; 98 139; 103 104; 116 278; 117 104; 
 129 174; 133 104; 141 69; 142 69; 143 69; 
 159 104; 186 69; 189 69; 191 243; 204 69; 
 205 174; 215 35; 217 208; 221 69; 229 69; 
 257 410; 258 139; 260 375; 261 104; 262 35; 
 277 35; 303 174; 304 35; 305 69; 319 208; 
 320 69; 325 69; 333 69; 347 174; 348 35; 
 396 69; 401 243; 402 104; 403 35; 437 1000; 
 438 375; 439 208; 440 69; 

Name: M000000_A248005-101-xxx_NA_868078,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 868078,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A248005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A248005-101-xxx_
Synon: MST SEL MASS: 261|217|325|204|361
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8e1626af-299e-4f17-bd4c-1dccdccbf5e1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2161
Num Peaks: 32
 76 91; 77 152; 78 152; 79 818; 83 122; 
 100 182; 101 91; 103 331; 117 243; 129 243; 
 131 152; 133 213; 143 213; 155 91; 189 91; 
 191 182; 204 1000; 205 243; 206 152; 207 91; 
 217 422; 218 122; 219 91; 221 122; 261 243; 
 262 61; 287 61; 325 362; 326 91; 327 61; 
 361 61; 437 30; 

Name: M001178_A248006-101-xxx_NA_873017_TRUE_MDN35_FAME_Uridine, 2'-deoxy- (3TMS) BP
Synon: MST N: Uridine, 2'-deoxy- (3TMS) BP
Synon: RI: 873017
Synon: RI MDN35 FAME: TRUE
Synon: MST: A248006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A248006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001178_NA_correct
Synon: METB N: 1-((2R,4S,5R)-4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione
Synon: METB N: 1-(2-deoxy-beta-D-erythro-pentofuranosyl)uracil
Synon: METB N: 1-(2-Deoxy-beta-D-ribofuranosyl)uracil
Synon: METB N: 2'-Deoxyuridine
Synon: METB N: 2-Deoxyuridine
Synon: METB N: 2'-DEOXYURIDINE
Synon: METB N: Deoxyuridine
Synon: METB N: dU
Synon: METB N: Uridinie, 2'-deoxy-
Synon: METB CAS: 951-78-0
Synon: METB KEGG: C00526
Synon: METB InChI: InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
Synon: METB InChIKey: MXHRCPNRJAMMIM-SHYZEUOFSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f87d305d-87e3-4692-9d7c-0fd95d066786.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H36N2O5Si3
MW: 444,746
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2162
Num Peaks: 205
 70 42; 71 23; 72 77; 76 32; 77 50; 
 78 7; 79 15; 80 22; 81 324; 82 27; 
 83 10; 84 5; 85 34; 86 15; 87 19; 
 88 4; 89 21; 90 1; 91 1; 92 2; 
 93 2; 94 7; 95 15; 96 25; 97 11; 
 98 6; 99 112; 100 100; 101 129; 102 18; 
 103 1000; 104 104; 105 47; 106 2; 108 4; 
 109 6; 110 0; 111 38; 112 14; 113 45; 
 114 8; 115 28; 116 12; 117 165; 118 14; 
 119 11; 120 2; 121 0; 122 0; 123 0; 
 124 4; 125 15; 126 13; 127 36; 128 6; 
 129 102; 130 12; 131 29; 132 4; 133 69; 
 134 9; 135 6; 136 2; 137 1; 138 1; 
 139 3; 140 2; 141 7; 142 32; 143 30; 
 144 6; 145 63; 146 6; 150 2; 151 3; 
 152 2; 153 9; 154 3; 155 151; 156 25; 
 157 34; 158 4; 159 5; 160 1; 161 1; 
 163 2; 164 0; 166 1; 167 2; 168 5; 
 169 225; 170 166; 171 137; 172 20; 173 6; 
 174 1; 175 1; 177 1; 183 11; 184 10; 
 185 57; 186 5; 187 3; 188 1; 189 9; 
 190 1; 191 1; 192 1; 193 0; 195 9; 
 196 1; 197 1; 198 13; 199 2; 200 1; 
 201 0; 203 0; 207 4; 209 0; 210 0; 
 211 7; 212 1; 213 1; 214 1; 219 0; 
 221 11; 222 2; 223 2; 226 3; 227 1; 
 228 1; 229 0; 230 1; 237 0; 238 1; 
 239 1; 240 1; 241 8; 242 3; 243 1; 
 245 0; 249 0; 251 2; 252 0; 257 8; 
 259 11; 260 1; 261 9; 262 1; 263 0; 
 267 2; 269 0; 271 1; 281 5; 282 2; 
 295 1; 299 0; 300 0; 325 0; 327 1; 
 340 0; 341 1; 345 0; 346 1; 350 0; 
 355 4; 356 1; 357 0; 367 0; 368 0; 
 369 0; 370 0; 386 0; 419 0; 426 0; 
 429 2; 437 0; 438 0; 440 0; 452 0; 
 454 0; 456 0; 457 1; 460 0; 463 0; 
 464 0; 472 0; 474 1; 475 0; 489 0; 
 493 1; 494 0; 495 0; 499 0; 502 0; 
 503 0; 505 0; 506 0; 515 0; 523 0; 
 534 0; 552 0; 570 0; 572 0; 595 0; 

Name: M000000_A249001-101-xxx_NA_866908,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 866908,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A249001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A249001-101-xxx_
Synon: MST SEL MASS: 446|415|217|156|343
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/614772ec-fb5a-4d42-817b-be389d08675b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2164
Num Peaks: 40
 89 141; 96 149; 103 1000; 104 96; 117 192; 
 118 58; 126 78; 128 107; 129 160; 131 101; 
 133 199; 134 58; 156 296; 157 95; 170 101; 
 173 216; 186 122; 189 101; 204 114; 205 156; 
 206 44; 214 103; 217 478; 218 96; 221 107; 
 277 58; 307 69; 313 52; 343 91; 346 83; 
 373 118; 374 93; 415 129; 416 60; 417 47; 
 443 39; 446 657; 447 250; 448 105; 449 41; 

Name: M000724_A249002-101-xxx_NA_877522,88_PRED_MDN35_FAME_Inositol-1-phosphate, myo- (7TMS)
Synon: MST N: Inositol-1-phosphate, myo- (7TMS)
Synon: RI: 877522,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A249002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A249002-101-xxx_
Synon: MST SEL MASS: 299|318|387|470|494
Synon: METB: M000724_D-myo-_preferred
Synon: METB N: 1D-myo-Inositol 3-monophosphate
Synon: METB N: 1D-myo-inositol 3-phosphate
Synon: METB N: 1L-myo-inositol 1-(dihydrogen phosphate)
Synon: METB N: 1L-myo-Inositol 1-phosphate
Synon: METB N: DL-myo-Inositol 1-monophosphate
Synon: METB N: D-myo-Inositol 3-monophosphate
Synon: METB N: D-myo-Inositol 3-phosphate
Synon: METB N: Inositol 3-phosphate
Synon: METB N: Inositol-1-phosphate
Synon: METB N: Inositol-1-phosphate, myo-
Synon: METB N: L-myo-Inositol 1-phosphate
Synon: METB N: myo-Inositol 1-monophosphate
Synon: METB N: Myoinositol 3-phosphate
Synon: METB KEGG: C01177
Synon: METB MAPMAN: Inositol-1-P
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1
Synon: METB InChIKey: INAPMGSXUVUWAF-PTQMNWPWSA-N
Synon: METB CLASS: Polyol (Inositol, Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1776a9d6-d604-4b81-a78c-cd95bb827bcd.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H69O9PSi7
MW: 765,404
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2165
Num Peaks: 36
 129 149; 131 63; 133 163; 143 71; 191 283; 
 192 55; 204 240; 211 72; 217 420; 218 69; 
 225 46; 230 61; 243 87; 246 111; 255 58; 
 299 690; 300 175; 301 99; 305 90; 313 51; 
 315 728; 316 189; 317 129; 318 1000; 320 93; 
 331 43; 342 47; 343 75; 345 43; 373 40; 
 387 502; 388 154; 389 189; 390 53; 470 74; 
 494 43; 

Name: M000124_A249003-101-xxx_NA_867558_PRED_MDN35_FAME_Inositol-2-phosphate, myo- (7TMS)
Synon: MST N: Inositol-2-phosphate, myo- (7TMS)
Synon: RI: 867558
Synon: RI MDN35 FAME: PRED
Synon: MST: A249003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A249003-101-xxx_
Synon: MST SEL MASS: 299|318|387|470|494
Synon: METB: M000124_myo-_preferred
Synon: METB N: 1D-myo-inositol 2-(dihydrogen phosphate)
Synon: METB N: 1D-myo-inositol 2-phosphate
Synon: METB N: Inositol 2-monophosphate
Synon: METB N: Inositol 2-phosphate
Synon: METB N: Inositol-2-phosphate
Synon: METB N: Inositol-2-phosphate, myo-
Synon: METB N: myo-Inositol 2-monophosphate
Synon: METB N: myo-inositol 2-phosphate
Synon: METB KEGG: C01177
Synon: METB MAPMAN: Inositol-2-P
Synon: METB InChI: InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4+,5-,6+
Synon: METB InChIKey: INAPMGSXUVUWAF-QWBQGLJISA-N
Synon: METB CLASS: Polyol (Inositol, Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/950b2577-2644-4c90-9a09-7fb040978efb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H69O9PSi7
MW: 765,404
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2166
Num Peaks: 44
 103 89; 129 207; 131 59; 133 207; 143 59; 
 191 320; 192 59; 204 178; 207 59; 211 59; 
 217 438; 218 89; 221 59; 230 89; 243 89; 
 245 89; 246 148; 255 59; 299 763; 300 178; 
 301 118; 305 89; 315 822; 316 207; 317 118; 
 318 1000; 319 296; 320 148; 331 59; 342 59; 
 343 89; 345 59; 373 59; 387 793; 388 266; 
 389 266; 390 59; 429 59; 433 30; 457 30; 
 470 118; 471 59; 494 89; 495 59; 

Name: M000000_A249004-101-xxx_NA_869436_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 869436
Synon: RI MDN35 FAME: PRED
Synon: MST: A249004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A249004-101-xxx_
Synon: MST SEL MASS: 174|204|217|361|157
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cdb8c047-2093-475a-ae05-1c354b3591bf.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2167
Num Peaks: 123
 70 31; 71 114; 72 83; 76 26; 77 41; 
 78 36; 79 31; 80 41; 81 26; 83 36; 
 84 26; 85 26; 86 73; 89 83; 91 21; 
 93 21; 96 21; 97 26; 98 47; 100 104; 
 101 140; 102 47; 103 731; 104 62; 105 31; 
 107 26; 109 47; 111 36; 112 21; 113 47; 
 115 78; 116 67; 117 254; 118 41; 119 21; 
 124 36; 125 119; 126 31; 127 31; 129 570; 
 130 145; 131 155; 133 228; 134 21; 135 47; 
 136 31; 139 21; 143 166; 144 98; 145 41; 
 146 21; 153 21; 155 67; 156 31; 157 124; 
 158 52; 159 41; 160 31; 161 26; 163 41; 
 168 26; 169 259; 170 41; 171 21; 172 21; 
 173 26; 174 275; 175 67; 176 36; 177 21; 
 179 31; 183 36; 184 21; 189 124; 190 47; 
 191 161; 192 52; 193 26; 201 31; 202 21; 
 203 41; 204 1000; 205 290; 206 83; 207 26; 
 208 21; 209 36; 217 472; 218 93; 219 41; 
 221 21; 228 21; 229 31; 231 52; 232 26; 
 233 31; 243 98; 244 31; 245 41; 247 26; 
 254 36; 255 21; 257 26; 259 21; 271 93; 
 275 36; 290 26; 291 26; 305 52; 306 21; 
 307 36; 308 21; 311 31; 319 36; 320 36; 
 331 26; 346 21; 361 326; 362 130; 363 62; 
 364 21; 393 26; 446 21; 

Name: M000000_A249005-101-xxx_NA_869116,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 869116,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A249005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A249005-101-xxx_
Synon: MST SEL MASS: 174|398|128|361|100
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4d82d52e-91a0-4896-a14d-3d212b55b6b7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2168
Num Peaks: 41
 70 20; 77 30; 85 20; 86 50; 89 30; 
 100 50; 115 30; 117 30; 128 148; 129 40; 
 130 20; 131 30; 160 40; 169 20; 174 1000; 
 175 188; 176 80; 189 10; 191 10; 202 60; 
 204 148; 205 30; 207 50; 217 40; 218 20; 
 219 40; 221 10; 244 20; 255 10; 274 20; 
 278 30; 279 10; 281 10; 282 10; 295 10; 
 332 10; 361 50; 362 10; 398 60; 399 10; 
 402 20; 

Name: M000274_A249007-101-xxx_NA_886264,31_TRUE_MDN35_FAME_Thymidine (3TMS)
Synon: MST N: Thymidine (3TMS)
Synon: RI: 886264,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A249007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A249007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000274_D-_correct
Synon: METB N: 1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione
Synon: METB N: 1-(2-Deoxy-beta-D-ribofuranosyl)-5-methyluracil
Synon: METB N: 2'-deoxy-5-methyluridine
Synon: METB N: 2'-deoxythymidine
Synon: METB N: 2'-thymidine
Synon: METB N: 5-methyl-2'-deoxyuridine
Synon: METB N: beta-Ribofuranoside, thymine-1, 2-deoxy-
Synon: METB N: Deoxythymidine
Synon: METB N: dThd
Synon: METB N: thymidine
Synon: METB N: Thymidine
Synon: METB N: thymine 2'-deoxyriboside
Synon: METB N: Thymine deoxyriboside
Synon: METB N: Thymine, 1-(2-deoxy-beta-ribofuranosyl)-
Synon: METB CAS: 50-89-5
Synon: METB KEGG: C00214
Synon: METB MAPMAN: Thymidine
Synon: METB InChI: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
Synon: METB InChIKey: IQFYYKKMVGJFEH-XLPZGREQSA-N
Synon: METB CLASS: Nucleoside
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8d8aac28-5895-4f42-ab2b-441758cd17ff.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H38N2O5Si3
MW: 458,772
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2169
Num Peaks: 274
 70 48; 71 24; 72 93; 76 44; 77 60; 
 78 10; 79 15; 80 42; 81 444; 82 59; 
 83 20; 84 20; 85 35; 86 27; 87 18; 
 88 7; 89 29; 90 3; 91 5; 92 10; 
 93 14; 94 11; 95 13; 96 14; 97 11; 
 98 9; 99 43; 100 140; 101 121; 102 24; 
 103 1000; 104 96; 105 47; 106 7; 107 4; 
 108 10; 109 16; 110 32; 111 46; 112 16; 
 113 112; 114 19; 115 36; 116 26; 117 149; 
 118 19; 119 16; 120 7; 121 3; 122 7; 
 123 4; 124 4; 125 21; 126 8; 127 50; 
 128 11; 129 93; 130 15; 131 34; 132 7; 
 133 81; 134 14; 135 11; 136 4; 137 8; 
 138 7; 139 8; 140 13; 141 13; 142 43; 
 143 37; 144 8; 145 79; 146 11; 150 6; 
 151 5; 152 3; 153 7; 154 9; 155 174; 
 156 34; 157 40; 158 9; 159 7; 160 2; 
 161 2; 162 3; 163 5; 164 2; 165 2; 
 166 4; 167 20; 168 8; 169 168; 170 218; 
 171 103; 172 20; 173 7; 174 4; 175 4; 
 176 1; 177 3; 178 0; 179 1; 180 2; 
 181 3; 182 18; 183 312; 184 48; 185 17; 
 186 2; 187 2; 188 1; 189 11; 190 3; 
 191 5; 192 1; 193 1; 194 1; 195 2; 
 196 4; 197 25; 198 35; 199 262; 200 41; 
 201 13; 202 2; 203 2; 204 2; 205 1; 
 206 1; 207 1; 208 1; 209 20; 210 5; 
 211 2; 212 45; 213 10; 214 3; 215 6; 
 216 2; 217 50; 218 13; 219 6; 220 1; 
 221 1; 222 1; 223 3; 224 2; 225 5; 
 226 1; 227 1; 228 0; 229 1; 230 2; 
 231 1; 232 0; 233 0; 235 1; 236 1; 
 237 2; 238 1; 239 3; 240 25; 241 6; 
 242 3; 243 2; 244 1; 245 8; 246 2; 
 247 1; 248 1; 249 1; 250 3; 251 5; 
 252 5; 253 2; 254 2; 255 41; 256 11; 
 257 8; 258 2; 259 3; 260 4; 261 4; 
 262 1; 263 1; 264 0; 265 4; 266 1; 
 267 1; 268 0; 269 3; 270 11; 271 28; 
 272 7; 273 6; 274 1; 275 1; 276 1; 
 277 1; 278 1; 279 1; 280 1; 281 1; 
 283 1; 284 5; 285 3; 286 1; 287 1; 
 290 1; 291 1; 292 0; 293 1; 297 5; 
 298 2; 299 1; 300 1; 302 1; 305 0; 
 306 1; 307 1; 308 0; 309 1; 310 1; 
 312 3; 313 2; 314 1; 315 1; 320 1; 
 321 1; 324 1; 325 1; 326 3; 327 1; 
 328 1; 329 1; 332 1; 333 1; 336 0; 
 337 1; 338 1; 339 0; 340 1; 341 0; 
 345 1; 352 1; 353 6; 354 2; 355 2; 
 356 1; 357 1; 358 0; 367 1; 368 1; 
 369 1; 370 1; 381 0; 413 1; 414 1; 
 415 1; 424 0; 425 1; 442 0; 443 2; 
 444 1; 445 1; 457 1; 458 3; 459 1; 
 460 1; 481 1; 548 0; 595 0; 

Name: M001078_A249008-101-xxx_NA_892692_TRUE_MDN35_FAME_Biotin (3TMS)
Synon: MST N: Biotin (3TMS)
Synon: RI: 892692
Synon: RI MDN35 FAME: TRUE
Synon: MST: A249008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A249008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001078_NA_correct
Synon: METB N: (+)-Biotin
Synon: METB N: 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
Synon: METB N: biotin
Synon: METB N: Biotin
Synon: METB N: biotina
Synon: METB N: biotine
Synon: METB N: biotinum
Synon: METB N: Coenzyme R
Synon: METB N: D-(+)-biotin
Synon: METB N: D-Biotin
Synon: METB N: vitamin B7
Synon: METB N: Vitamin H
Synon: METB N: Vitamin- H
Synon: METB CAS: 58-85-5
Synon: METB KEGG: C00120
Synon: METB InChI: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
Synon: METB InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f22ce19e-cc5d-4106-8eb3-a3ba476f1619.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H40N2O3SSi3
MW: 460,856
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2170
Num Peaks: 401
 70 58; 71 43; 72 171; 76 99; 77 114; 
 78 14; 79 75; 80 30; 81 53; 82 38; 
 83 28; 84 76; 85 186; 86 83; 87 80; 
 88 21; 89 24; 90 23; 91 105; 92 16; 
 93 29; 94 16; 95 50; 96 32; 97 125; 
 98 62; 99 112; 100 344; 101 70; 102 32; 
 103 25; 104 10; 105 38; 106 18; 107 12; 
 108 26; 109 13; 110 25; 111 42; 112 163; 
 113 143; 114 37; 115 51; 116 80; 117 109; 
 118 25; 119 44; 120 24; 121 12; 122 7; 
 123 68; 124 22; 125 33; 126 47; 127 284; 
 128 58; 129 92; 130 46; 131 84; 132 82; 
 133 108; 134 25; 135 15; 136 7; 137 12; 
 138 21; 139 44; 140 26; 141 44; 142 26; 
 143 22; 144 13; 145 15; 146 15; 150 15; 
 151 35; 152 21; 153 214; 154 70; 155 50; 
 156 25; 157 51; 158 27; 159 27; 160 10; 
 161 8; 162 3; 163 5; 164 7; 165 8; 
 166 96; 167 44; 168 70; 169 136; 170 33; 
 171 31; 172 43; 173 60; 174 30; 175 11; 
 176 5; 177 3; 178 3; 179 5; 180 7; 
 181 7; 182 8; 183 15; 184 9; 185 73; 
 186 21; 187 18; 188 24; 189 740; 190 156; 
 191 68; 192 12; 193 5; 194 4; 195 7; 
 196 6; 197 11; 198 8; 199 14; 200 8; 
 201 7; 202 3; 203 10; 204 433; 205 204; 
 206 63; 207 20; 208 6; 209 7; 210 4; 
 211 8; 212 6; 213 147; 214 44; 215 28; 
 216 6; 217 4; 218 2; 219 3; 220 2; 
 221 4; 222 4; 223 5; 224 4; 225 9; 
 226 10; 227 104; 228 306; 229 181; 230 51; 
 231 17; 232 4; 233 2; 234 1; 235 3; 
 236 1; 237 3; 238 3; 239 10; 240 13; 
 241 1000; 242 534; 243 173; 244 47; 245 10; 
 246 3; 247 3; 248 1; 249 1; 250 1; 
 251 2; 252 1; 253 5; 254 3; 255 27; 
 256 12; 257 7; 258 3; 259 4; 260 2; 
 261 3; 262 1; 263 2; 264 1; 265 5; 
 266 1; 267 3; 268 1; 269 5; 270 2; 
 271 4; 272 3; 273 9; 274 3; 275 3; 
 276 1; 277 1; 278 1; 279 1; 280 1; 
 281 21; 282 5; 283 7; 284 2; 285 6; 
 286 2; 287 10; 288 15; 289 5; 290 2; 
 291 1; 292 1; 293 1; 294 1; 295 2; 
 296 1; 297 6; 298 3; 299 4; 300 1; 
 301 8; 302 3; 303 2; 304 1; 305 1; 
 306 0; 307 1; 308 1; 309 1; 310 1; 
 311 1; 312 4; 313 5; 314 3; 315 7; 
 316 2; 317 1; 318 1; 319 0; 320 0; 
 321 1; 322 0; 323 3; 324 2; 325 2; 
 326 1; 327 2; 328 2; 329 31; 330 11; 
 331 6; 332 2; 333 1; 334 0; 335 0; 
 336 0; 337 1; 338 0; 339 2; 340 1; 
 341 3; 342 1; 343 4; 344 5; 345 4; 
 346 2; 347 1; 348 0; 349 0; 350 0; 
 351 0; 352 0; 353 1; 354 1; 355 18; 
 356 6; 357 6; 358 2; 359 1; 360 0; 
 361 0; 362 0; 363 0; 364 0; 365 0; 
 366 0; 367 0; 368 0; 369 2; 370 1; 
 371 12; 372 5; 373 4; 374 1; 375 1; 
 376 0; 377 0; 378 0; 379 0; 380 0; 
 381 0; 382 0; 383 0; 384 0; 385 1; 
 386 0; 387 1; 388 1; 389 0; 390 0; 
 391 0; 392 0; 393 0; 394 0; 395 0; 
 396 0; 397 1; 398 1; 399 1; 400 1; 
 401 1; 402 0; 403 0; 404 0; 405 0; 
 406 0; 407 0; 408 0; 409 0; 410 0; 
 411 1; 412 3; 413 37; 414 21; 415 10; 
 416 3; 417 1; 418 0; 419 0; 420 0; 
 421 0; 422 0; 423 0; 424 0; 425 0; 
 426 1; 427 3; 428 3; 429 4; 430 2; 
 431 1; 432 0; 433 0; 434 0; 435 0; 
 436 0; 437 0; 438 0; 439 0; 440 0; 
 441 0; 442 0; 443 1; 444 12; 445 147; 
 446 64; 447 35; 448 11; 449 3; 450 1; 
 451 0; 452 0; 453 0; 454 0; 455 0; 
 456 0; 457 0; 458 1; 459 10; 460 19; 
 461 9; 462 4; 463 1; 464 0; 470 0; 
 471 0; 472 0; 473 0; 474 0; 489 0; 
 490 0; 491 0; 492 0; 509 0; 511 0; 
 512 0; 

Name: M000000_A250001-101-xxx_NA_869902,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 869902,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A250001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A250001-101-xxx_
Synon: MST SEL MASS: 321|361|204|217|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f235fd23-09b9-41b0-9f2c-8bd1757eb884.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2172
Num Peaks: 117
 70 7; 71 4; 72 19; 77 4; 81 10; 
 85 9; 87 8; 89 36; 90 2; 91 4; 
 97 6; 99 9; 100 2; 101 110; 102 12; 
 103 196; 104 15; 105 10; 109 4; 111 5; 
 113 10; 115 15; 116 73; 117 235; 118 23; 
 119 14; 127 4; 129 178; 130 22; 131 50; 
 132 6; 133 91; 134 11; 135 8; 136 2; 
 139 2; 141 5; 142 5; 143 36; 144 3; 
 145 11; 146 2; 150 6; 151 3; 155 11; 
 157 15; 158 2; 159 7; 160 2; 161 11; 
 163 10; 169 38; 170 5; 171 4; 173 6; 
 175 6; 177 6; 183 2; 185 2; 187 2; 
 189 47; 190 10; 191 89; 192 14; 193 6; 
 197 2; 203 17; 204 1000; 205 311; 206 104; 
 207 20; 208 2; 215 6; 217 199; 218 52; 
 219 19; 221 9; 223 2; 229 6; 230 7; 
 231 30; 232 7; 233 8; 234 2; 241 2; 
 242 3; 243 17; 244 6; 247 2; 249 2; 
 257 2; 259 2; 271 14; 273 2; 279 2; 
 291 8; 292 2; 305 20; 306 6; 307 2; 
 308 2; 317 2; 318 2; 319 7; 320 5; 
 321 134; 322 46; 323 19; 324 5; 331 5; 
 332 4; 333 3; 361 42; 362 15; 363 7; 
 439 5; 440 2; 

Name: M000000_A250002-101-xxx_NA_873231,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 873231,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A250002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A250002-101-xxx_
Synon: MST SEL MASS: 105|223|217|204|91
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7dd0eb2e-eeb9-408e-b0fe-6a65bec2014c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2173
Num Peaks: 221
 70 9; 71 26; 72 27; 77 81; 78 26; 
 79 127; 80 9; 81 19; 82 7; 83 10; 
 84 5; 85 9; 87 10; 89 31; 90 5; 
 91 51; 92 7; 93 8; 95 4; 96 7; 
 97 9; 99 8; 101 37; 102 21; 103 202; 
 104 85; 105 893; 106 71; 108 6; 109 7; 
 111 12; 112 4; 113 14; 115 18; 116 24; 
 117 96; 118 9; 119 17; 121 8; 122 3; 
 123 4; 125 6; 129 141; 130 33; 131 47; 
 132 22; 133 76; 134 13; 135 12; 138 3; 
 140 3; 143 40; 144 11; 145 12; 146 5; 
 151 8; 152 3; 153 8; 155 15; 157 19; 
 159 10; 160 25; 161 18; 162 4; 163 7; 
 164 3; 166 4; 167 3; 168 6; 169 19; 
 171 10; 172 3; 175 9; 176 3; 177 6; 
 178 4; 179 16; 180 4; 182 3; 183 8; 
 184 4; 187 6; 188 3; 189 71; 190 14; 
 191 56; 192 9; 193 9; 194 5; 195 1; 
 196 4; 198 6; 199 5; 201 4; 202 4; 
 203 21; 204 1000; 205 190; 206 76; 207 13; 
 211 5; 216 6; 217 175; 218 45; 219 22; 
 220 6; 221 14; 222 5; 223 183; 224 34; 
 225 9; 226 5; 227 3; 228 5; 229 12; 
 230 7; 231 21; 233 5; 236 5; 237 3; 
 238 2; 241 4; 243 15; 245 8; 248 4; 
 249 3; 252 5; 253 3; 254 3; 255 3; 
 257 7; 261 2; 262 3; 263 3; 267 1; 
 271 5; 277 2; 279 2; 289 5; 291 7; 
 292 5; 294 2; 295 4; 296 4; 297 5; 
 298 3; 299 2; 301 3; 302 2; 303 4; 
 305 11; 307 2; 309 2; 310 3; 313 2; 
 316 3; 317 3; 318 4; 319 14; 321 6; 
 322 2; 323 4; 324 2; 325 2; 326 2; 
 331 3; 332 3; 333 6; 334 3; 335 4; 
 336 5; 338 2; 346 3; 347 3; 349 5; 
 350 2; 352 4; 353 4; 354 2; 355 4; 
 360 4; 361 14; 362 8; 363 11; 365 4; 
 366 2; 367 2; 369 4; 377 3; 381 3; 
 383 2; 394 3; 395 4; 396 3; 398 3; 
 400 2; 408 4; 411 2; 412 2; 417 3; 
 427 3; 428 3; 429 3; 432 3; 435 1; 
 437 3; 438 2; 460 2; 466 3; 467 6; 
 468 5; 471 4; 475 2; 480 2; 511 6; 
 528 3; 529 3; 540 5; 549 4; 555 2; 
 564 2; 

Name: M000000_A250003-101-xxx_NA_872305,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 872305,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A250003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A250003-101-xxx_
Synon: MST SEL MASS: 259|169|103|217|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/97166287-4bf1-4455-a9d3-061220229044.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2174
Num Peaks: 265
 71 13; 72 31; 76 7; 77 29; 79 34; 
 80 25; 81 49; 82 16; 83 20; 84 14; 
 87 7; 88 181; 89 25; 90 9; 91 23; 
 92 9; 93 32; 94 22; 95 27; 96 16; 
 97 61; 99 9; 101 58; 102 22; 103 1000; 
 104 97; 106 11; 107 16; 108 16; 109 18; 
 113 29; 114 11; 115 22; 116 23; 117 29; 
 119 7; 120 7; 121 23; 123 16; 125 16; 
 126 7; 127 7; 128 11; 129 282; 130 43; 
 131 47; 132 18; 133 81; 134 22; 135 31; 
 136 7; 137 11; 138 9; 141 20; 143 49; 
 144 11; 145 9; 146 18; 151 13; 152 16; 
 153 18; 155 25; 156 13; 157 34; 159 9; 
 160 22; 161 11; 162 11; 163 14; 164 7; 
 166 9; 167 14; 168 9; 169 242; 170 42; 
 171 27; 172 7; 175 14; 176 7; 177 13; 
 181 9; 182 7; 183 13; 185 7; 187 18; 
 188 7; 189 43; 190 9; 191 94; 192 20; 
 193 11; 196 7; 197 14; 198 11; 199 14; 
 201 16; 203 20; 204 81; 205 58; 206 47; 
 207 40; 208 7; 212 9; 215 18; 216 16; 
 217 193; 218 67; 219 22; 221 20; 225 20; 
 226 11; 227 7; 228 11; 229 40; 230 20; 
 231 16; 232 49; 233 32; 234 13; 235 9; 
 241 9; 243 52; 244 31; 245 60; 246 16; 
 247 11; 251 13; 252 11; 253 9; 254 13; 
 255 9; 257 25; 258 11; 259 316; 260 70; 
 261 38; 262 7; 263 9; 268 9; 270 7; 
 271 14; 272 11; 273 11; 276 9; 277 13; 
 278 9; 279 11; 281 7; 292 7; 294 7; 
 295 9; 296 9; 297 16; 298 7; 299 9; 
 300 7; 302 11; 303 9; 305 11; 306 9; 
 308 9; 309 9; 313 9; 318 11; 319 27; 
 320 7; 321 7; 322 9; 323 7; 331 11; 
 332 13; 333 25; 334 34; 335 22; 336 18; 
 338 9; 339 9; 342 13; 344 7; 346 11; 
 347 14; 352 16; 353 9; 356 13; 357 25; 
 358 13; 360 14; 361 52; 362 27; 363 13; 
 365 7; 366 9; 367 9; 368 9; 373 7; 
 374 11; 376 7; 377 7; 378 9; 380 7; 
 384 9; 385 9; 387 9; 388 9; 389 13; 
 390 7; 395 9; 396 14; 401 9; 406 9; 
 418 7; 419 7; 420 7; 424 9; 429 7; 
 433 9; 434 7; 438 13; 441 7; 443 13; 
 448 9; 450 47; 451 29; 452 16; 453 7; 
 458 11; 459 9; 462 7; 463 9; 466 13; 
 467 9; 468 7; 471 11; 474 11; 475 9; 
 478 11; 481 11; 482 7; 483 9; 486 13; 
 490 13; 491 9; 492 9; 494 9; 499 7; 
 504 13; 507 9; 511 11; 514 7; 515 7; 
 518 11; 519 11; 521 7; 522 11; 525 9; 
 528 9; 531 9; 532 13; 536 7; 540 9; 
 541 7; 544 7; 561 7; 564 7; 570 7; 

Name: M000560_A250004-101-xxx_NA_874547,06_PRED_MDN35_FAME_Pentacosane, n-
Synon: MST N: Pentacosane, n-
Synon: RI: 874547,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A250004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A250004-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|352
Synon: METB: M000560_n-_preferred
Synon: METB N: CH3-[CH2]23-CH3
Synon: METB N: n-pentacosane
Synon: METB N: pentacosane
Synon: METB N: Pentacosane
Synon: METB N: Pentacosane, n-
Synon: METB InChI: InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3
Synon: METB InChIKey: YKNWIILGEFFOPE-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3d3deece-5ca1-4074-93aa-8b14d95f8452.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H52
MW: 352,681
CAS#: 629-99-2
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2175
Num Peaks: 50
 70 144; 71 1000; 72 51; 79 5; 81 17; 
 82 48; 83 155; 85 681; 86 39; 95 6; 
 96 31; 97 133; 98 54; 99 269; 100 17; 
 110 14; 111 70; 112 41; 113 170; 114 13; 
 124 9; 125 36; 126 33; 127 114; 128 10; 
 138 7; 139 14; 140 28; 141 78; 142 6; 
 153 7; 154 20; 155 57; 156 4; 168 18; 
 169 41; 170 5; 182 13; 183 31; 196 10; 
 197 24; 210 8; 211 17; 224 6; 225 15; 
 239 11; 253 9; 267 7; 352 8; 353 4; 

Name: M000000_A250005-101-xxx_NA_872257,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 872257,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A250005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A250005-101-xxx_
Synon: MST SEL MASS: 260|98|217|186|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6be349ad-c400-47c0-baf8-fb53b20d3de4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2176
Num Peaks: 43
 70 40; 86 10; 98 70; 100 10; 101 10; 
 103 50; 116 20; 117 20; 128 10; 129 30; 
 133 20; 142 20; 143 10; 159 40; 172 10; 
 186 20; 188 10; 189 10; 191 10; 204 10; 
 205 30; 206 10; 216 10; 217 40; 218 10; 
 221 20; 231 10; 246 10; 255 10; 260 1000; 
 261 198; 262 90; 263 10; 281 10; 291 10; 
 325 10; 355 20; 390 10; 429 10; 430 10; 
 431 10; 503 10; 592 10; 

Name: M000000_A250008-101-xxx_NA_874257,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 874257,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A250008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A250008-101-xxx_
Synon: MST SEL MASS: 374|361|260|289|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1045ad7c-3daf-4fa4-b2f2-52cf73049c98.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2177
Num Peaks: 35
 77 121; 79 161; 93 161; 100 202; 103 435; 
 117 282; 128 121; 129 282; 131 121; 133 242; 
 142 121; 143 121; 144 121; 159 161; 189 81; 
 191 161; 204 435; 205 202; 207 202; 216 403; 
 217 879; 218 242; 219 121; 221 81; 231 81; 
 258 161; 260 242; 289 81; 319 81; 361 1000; 
 362 323; 363 161; 374 202; 375 161; 376 81; 

Name: M000317_A250009-101-xxx_NA_873812,38_PRED_MDN35_FAME_Alanine, N-(3-indolylacetyl)- (2TMS)
Synon: MST N: Alanine, N-(3-indolylacetyl)- (2TMS)
Synon: RI: 873812,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A250009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A250009-101-xxx_
Synon: MST SEL MASS: 202|229|390|375|130
Synon: METB: M000317_DL-_correct
Synon: METB N: Alanine, N-(3-indolylacetyl)-
Synon: METB N: Alanine, N-(3-indolylacetyl)-, DL-
Synon: METB N: Alanine, N-(3-indolylacetyl)-, L-
Synon: METB N: L-Alanine, N-(1H-indol-3-ylacetyl)- (9CI)
Synon: METB N: N-(3-Indolylacetyl)-alanine
Synon: METB N: N-(3-Indolylacetyl)-L-Alanine
Synon: METB CAS: 92519-26-1
Synon: METB KEGG: not found
Synon: METB MAPMAN: N-(3-Indolylacetyl)-alanine
Synon: METB InChI: InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)
Synon: METB InChIKey: FBDCJLXTUCMFLF-UHFFFAOYSA-N
Synon: METB CLASS: Conjugate (Indoylacetyl, Amino acid)
Synon: METB: M000317_L-_preferred
Synon: METB N: Alanine, N-(3-indolylacetyl)-
Synon: METB N: Alanine, N-(3-indolylacetyl)-, DL-
Synon: METB N: Alanine, N-(3-indolylacetyl)-, L-
Synon: METB N: L-Alanine, N-(1H-indol-3-ylacetyl)- (9CI)
Synon: METB N: N-(3-Indolylacetyl)-alanine
Synon: METB N: N-(3-Indolylacetyl)-L-Alanine
Synon: METB CAS: 57105-39-2
Synon: METB KEGG: not found
Synon: METB MAPMAN: N-(3-Indolylacetyl)-alanine
Synon: METB InChI: InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1
Synon: METB InChIKey: FBDCJLXTUCMFLF-QMMMGPOBSA-N
Synon: METB CLASS: Conjugate (Indoylacetyl, Amino acid)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/61d328e8-3295-4809-ab20-f46f37aae12d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H30N2O3Si2
MW: 390,625
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2178
Num Peaks: 133
 70 32; 71 7; 76 24; 77 23; 78 5; 
 79 4; 83 2; 84 6; 85 4; 86 17; 
 87 4; 88 2; 89 5; 91 5; 93 4; 
 94 1; 95 1; 99 2; 100 22; 101 12; 
 102 27; 103 16; 104 4; 105 6; 106 1; 
 107 1; 114 2; 115 12; 116 21; 117 29; 
 118 6; 119 6; 120 2; 127 2; 128 15; 
 129 47; 130 72; 131 16; 132 6; 133 5; 
 134 4; 135 1; 140 2; 141 2; 142 5; 
 143 8; 144 14; 145 32; 146 10; 154 3; 
 155 3; 156 16; 157 7; 158 6; 159 5; 
 160 17; 161 4; 162 2; 168 1; 169 4; 
 170 15; 171 4; 172 15; 173 3; 174 7; 
 175 1; 176 1; 182 3; 183 2; 184 7; 
 185 4; 186 37; 187 10; 188 12; 189 13; 
 190 3; 191 1; 197 1; 198 3; 199 3; 
 200 61; 202 1000; 203 253; 204 69; 205 9; 
 206 1; 207 1; 212 1; 213 1; 214 1; 
 215 3; 216 6; 217 2; 218 3; 219 1; 
 227 2; 229 112; 230 26; 231 7; 232 3; 
 233 1; 241 1; 243 2; 244 1; 245 1; 
 246 1; 257 3; 258 1; 259 1; 260 1; 
 271 1; 272 1; 273 5; 274 2; 276 2; 
 285 1; 290 2; 291 1; 300 1; 301 1; 
 302 3; 303 1; 304 1; 347 1; 375 35; 
 376 11; 377 4; 378 1; 390 92; 391 29; 
 392 11; 393 2; 394 1; 

Name: M001077_A250010-101-xxx_NA_822171,44_TRUE_MDN35_FAME_Dihydrosphingosine (3TMS) MP
Synon: MST N: Dihydrosphingosine (3TMS) MP
Synon: RI: 822171,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A250010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A250010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001077_NA_correct
Synon: METB N: (2S,3R)-2-amino-1,3-octadecanediol
Synon: METB N: (2S,3R)-2-aminooctadecane-1,3-diol
Synon: METB N: (R-(R*,S*))-2-aminooctadecane-1,3-diol
Synon: METB N: 2-Amino-1,3-dihydroxyoctadecane
Synon: METB N: C18-dihydrosphingosine
Synon: METB N: D-erythro-1,3-dihydroxy-2-aminooctadecane
Synon: METB N: D-erythro-2-amino-1,3-octadecanediol
Synon: METB N: D-erythro-C18-dihydrosphingosine
Synon: METB N: Dihydrosphingosine
Synon: METB N: octadecasphinganine
Synon: METB N: Safingol
Synon: METB N: sphinganine
Synon: METB KEGG: C00836
Synon: METB InChI: InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1
Synon: METB InChIKey: OTKJDMGTUTTYMP-ZWKOTPCHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/13be0242-b382-48a6-a9ae-419288f4759f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H63NO2Si3
MW: 518,052
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2179
Num Peaks: 334
 70 12; 71 19; 72 25; 76 11; 77 10; 
 79 6; 80 2; 81 21; 82 13; 83 27; 
 84 7; 85 20; 86 14; 87 16; 88 22; 
 89 16; 90 6; 91 7; 92 1; 93 4; 
 94 1; 95 15; 96 7; 97 17; 98 6; 
 99 9; 100 114; 101 43; 102 107; 103 64; 
 104 10; 105 5; 106 1; 107 2; 108 1; 
 109 6; 110 4; 111 6; 112 3; 113 7; 
 114 41; 115 80; 116 87; 117 20; 118 6; 
 119 5; 120 1; 121 1; 122 0; 123 2; 
 124 2; 125 2; 126 3; 127 2; 128 32; 
 129 39; 130 20; 131 22; 132 31; 133 35; 
 134 7; 135 4; 136 1; 137 1; 138 1; 
 139 1; 140 2; 141 2; 142 13; 143 8; 
 144 6; 145 2; 146 22; 150 2; 151 1; 
 152 1; 153 1; 154 2; 155 3; 156 2; 
 157 3; 158 5; 159 3; 160 3; 161 2; 
 162 4; 163 3; 164 1; 165 1; 166 1; 
 167 0; 168 1; 169 1; 170 1; 171 2; 
 172 6; 173 2; 174 7; 175 3; 176 3; 
 177 1; 178 0; 179 0; 180 0; 181 0; 
 182 1; 183 0; 184 2; 185 1; 186 1; 
 187 1; 188 30; 189 10; 190 5; 191 1; 
 192 0; 193 0; 194 0; 195 0; 196 1; 
 197 1; 198 1; 199 1; 200 2; 201 1; 
 202 3; 203 16; 204 1000; 205 220; 206 103; 
 207 14; 208 3; 209 1; 210 1; 211 0; 
 212 1; 213 0; 214 2; 215 1; 216 16; 
 217 10; 218 3; 219 1; 220 1; 221 3; 
 222 1; 223 1; 224 1; 225 0; 226 1; 
 227 0; 228 0; 229 1; 230 2; 231 1; 
 232 1; 233 0; 234 0; 235 0; 236 0; 
 237 0; 238 0; 239 0; 240 1; 241 0; 
 242 0; 243 0; 244 1; 245 0; 246 0; 
 247 0; 248 0; 249 0; 250 0; 252 0; 
 253 0; 254 0; 255 0; 256 0; 257 0; 
 258 1; 259 0; 260 0; 261 0; 262 0; 
 263 0; 264 0; 265 0; 266 1; 267 0; 
 268 0; 269 0; 270 0; 271 0; 272 1; 
 273 0; 274 0; 275 0; 276 0; 277 0; 
 278 4; 279 1; 280 1; 281 0; 282 0; 
 283 1; 284 0; 285 0; 286 1; 287 0; 
 288 0; 289 0; 290 2; 291 1; 292 1; 
 293 0; 294 0; 296 0; 297 0; 298 0; 
 299 0; 300 1; 301 0; 302 0; 303 0; 
 304 1; 305 0; 306 4; 307 1; 308 1; 
 309 0; 310 1; 311 0; 312 1; 313 3; 
 314 2; 315 1; 316 0; 317 0; 318 0; 
 319 0; 320 0; 322 0; 323 0; 324 2; 
 325 1; 326 1; 327 0; 328 1; 329 0; 
 330 0; 331 0; 332 0; 334 0; 336 0; 
 337 0; 338 1; 339 0; 340 0; 341 0; 
 342 1; 343 0; 344 0; 345 0; 346 0; 
 354 0; 355 0; 356 0; 357 0; 358 0; 
 359 0; 360 0; 362 0; 364 0; 368 0; 
 369 0; 370 0; 371 0; 372 0; 373 0; 
 374 0; 375 0; 377 0; 381 0; 382 0; 
 383 0; 384 0; 385 0; 386 1; 387 1; 
 388 0; 389 0; 392 0; 396 0; 397 0; 
 398 1; 399 0; 400 0; 401 0; 402 0; 
 403 0; 404 0; 410 0; 411 0; 412 5; 
 413 5; 414 37; 415 19; 416 7; 417 2; 
 418 0; 419 0; 424 0; 426 0; 427 0; 
 428 0; 429 0; 430 0; 437 0; 439 0; 
 455 0; 456 0; 472 0; 474 0; 496 0; 
 501 0; 502 3; 503 2; 504 1; 505 0; 
 506 0; 516 0; 517 0; 588 0; 

Name: M001079_A250011-101-xxx_NA_979765,5_TRUE_MDN35_FAME_Aziridine, N-dansyl-
Synon: MST N: Aziridine, N-dansyl-
Synon: RI: 979765,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A250011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A250011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001079_NA_correct
Synon: METB N: Aziridine, N-dansyl-
Synon: METB N: B000146
Synon: METB N: Methylene chloride
Synon: METB N: N-Dansylaziridine
Synon: METB CAS: 51908-46-4
Synon: METB InChI: InChI=1S/C14H16N2O2S/c1-15(2)13-7-3-6-12-11(13)5-4-8-14(12)19(17,18)16-9-10-16/h3-8H,9-10H2,1-2H3
Synon: METB InChIKey: LSKWDEYBJACPBB-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5e6272b7-5695-44e4-a4e4-9854c32078f0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C14H16N2O2S
MW: 276,356
CAS#: 51908-46-4
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2180
Num Peaks: 212
 70 14; 71 12; 72 15; 76 204; 77 268; 
 78 52; 79 17; 80 13; 81 8; 82 5; 
 83 2; 84 31; 85 30; 86 55; 87 113; 
 88 84; 89 90; 90 30; 91 21; 92 6; 
 93 6; 94 3; 95 4; 96 2; 97 7; 
 98 59; 99 62; 100 68; 101 124; 102 115; 
 103 41; 104 10; 105 10; 106 3; 107 3; 
 108 3; 110 3; 111 6; 112 9; 113 121; 
 114 123; 115 291; 116 59; 117 26; 118 9; 
 119 2; 120 2; 121 5; 122 4; 123 2; 
 124 2; 125 51; 126 375; 127 726; 128 444; 
 129 215; 130 102; 131 148; 132 16; 133 5; 
 134 5; 136 1; 138 13; 139 73; 140 126; 
 141 110; 142 67; 143 53; 144 59; 145 16; 
 146 10; 151 10; 152 48; 153 96; 154 587; 
 155 395; 156 82; 157 18; 158 19; 159 9; 
 160 5; 161 2; 162 2; 163 2; 166 42; 
 167 172; 168 743; 169 291; 170 1000; 171 971; 
 172 132; 173 15; 174 105; 175 14; 179 1; 
 180 2; 181 9; 182 25; 183 26; 184 123; 
 185 36; 186 55; 187 8; 188 5; 189 2; 
 190 3; 191 3; 194 1; 195 5; 196 8; 
 197 67; 198 11; 199 5; 200 4; 201 1; 
 202 5; 203 5; 204 3; 206 7; 207 2; 
 209 2; 210 1; 211 17; 212 6; 213 1; 
 214 1; 215 1; 216 3; 217 8; 218 20; 
 219 6; 220 4; 223 1; 225 1; 227 1; 
 228 1; 231 2; 232 1; 233 4; 234 9; 
 235 33; 236 4; 237 3; 238 1; 242 1; 
 245 1; 246 1; 247 7; 248 1; 249 5; 
 251 4; 253 0; 255 1; 257 1; 263 1; 
 269 0; 274 2; 275 14; 276 645; 277 114; 
 278 40; 279 4; 281 0; 282 1; 284 1; 
 285 1; 296 1; 297 2; 298 1; 300 0; 
 313 1; 316 0; 331 0; 333 0; 345 1; 
 346 2; 351 1; 359 0; 361 1; 362 1; 
 363 1; 369 0; 385 1; 400 0; 427 1; 
 439 1; 445 1; 450 0; 459 1; 480 1; 
 484 0; 486 1; 490 0; 493 1; 500 0; 
 501 1; 507 1; 523 0; 538 1; 541 1; 
 543 0; 550 1; 556 0; 558 0; 561 1; 
 563 1; 564 1; 574 1; 581 0; 589 0; 
 594 1; 599 0; 

Name: M001080_A250012-101-xxx_NA_825627,62_TRUE_MDN35_FAME_Biopterin, 5,6,7,8-tetrahydro- (6TMS)
Synon: MST N: Biopterin, 5,6,7,8-tetrahydro- (6TMS)
Synon: RI: 825627,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A250012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A250012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001080_NA_correct
Synon: METB N: Biopterin, 5,6,7,8-tetrahydro-
Synon: METB KEGG: C00272
Synon: METB InChI: InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1
Synon: METB InChIKey: FNKQXYHWGSIFBK-RPDRRWSUSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f33c7842-5e21-4c91-9437-d433e97fcf44.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H63N5O3Si6
MW: 674,335
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2181
Num Peaks: 502
 70 59; 71 50; 72 143; 76 68; 77 66; 
 78 25; 79 46; 80 10; 81 11; 82 16; 
 83 31; 84 106; 85 82; 86 65; 87 44; 
 88 11; 89 12; 90 3; 91 5; 92 7; 
 93 11; 94 25; 95 14; 96 11; 97 18; 
 98 46; 99 224; 100 202; 101 73; 102 103; 
 103 75; 104 14; 105 14; 106 9; 107 12; 
 108 5; 109 7; 110 19; 111 32; 112 22; 
 113 46; 114 47; 115 98; 116 38; 117 484; 
 118 58; 119 41; 120 9; 121 6; 122 5; 
 123 10; 124 20; 125 59; 126 63; 127 42; 
 128 21; 129 241; 130 158; 131 350; 132 81; 
 133 165; 134 27; 135 17; 136 8; 137 45; 
 138 13; 139 25; 140 122; 141 75; 142 28; 
 143 20; 144 14; 145 19; 146 33; 150 23; 
 151 25; 152 58; 153 53; 154 33; 155 42; 
 156 31; 157 65; 158 68; 159 20; 160 9; 
 161 6; 162 6; 163 13; 164 38; 165 24; 
 166 68; 167 31; 168 18; 169 45; 170 19; 
 171 433; 172 132; 173 61; 174 24; 175 14; 
 176 10; 177 26; 178 77; 179 29; 180 59; 
 181 28; 182 29; 183 18; 184 17; 185 14; 
 186 9; 187 110; 188 36; 189 38; 190 18; 
 191 16; 192 41; 193 30; 194 29; 195 14; 
 196 14; 197 15; 198 27; 199 24; 200 11; 
 201 7; 202 10; 203 8; 204 53; 205 19; 
 206 11; 207 10; 208 12; 209 9; 210 10; 
 211 14; 212 60; 213 30; 214 17; 215 9; 
 216 8; 217 5; 218 16; 219 32; 220 16; 
 221 15; 222 12; 223 11; 224 23; 225 15; 
 226 9; 227 6; 228 8; 229 8; 230 6; 
 231 7; 232 6; 233 4; 234 5; 235 10; 
 236 18; 237 12; 238 23; 239 14; 240 16; 
 241 18; 242 8; 243 7; 244 5; 245 13; 
 246 6; 247 4; 248 4; 249 8; 250 9; 
 251 22; 252 41; 253 20; 254 16; 255 7; 
 256 11; 257 4; 258 3; 259 3; 260 3; 
 261 4; 262 6; 263 6; 264 16; 265 22; 
 266 16; 267 59; 268 48; 269 17; 270 7; 
 271 3; 272 2; 273 2; 274 3; 275 3; 
 276 19; 277 17; 278 23; 279 12; 280 11; 
 281 9; 282 4; 283 5; 284 3; 285 3; 
 286 4; 287 2; 288 3; 289 2; 290 27; 
 291 14; 292 82; 293 31; 294 19; 295 7; 
 296 4; 297 3; 298 2; 299 2; 300 2; 
 301 2; 302 2; 303 2; 304 11; 305 5; 
 306 10; 307 5; 308 13; 309 7; 310 7; 
 311 4; 312 3; 313 3; 314 4; 315 2; 
 316 2; 317 1; 318 2; 319 1; 320 2; 
 321 2; 322 4; 323 4; 324 5; 325 8; 
 326 10; 327 5; 328 6; 329 4; 330 3; 
 331 2; 332 3; 333 2; 334 4; 335 3; 
 336 5; 337 4; 338 5; 339 23; 340 12; 
 341 7; 342 4; 343 2; 344 1; 345 1; 
 346 2; 347 2; 348 4; 349 4; 350 17; 
 351 11; 352 11; 353 6; 354 4; 355 37; 
 356 14; 357 7; 358 3; 359 2; 360 1; 
 361 1; 362 3; 363 4; 364 19; 365 21; 
 366 104; 367 43; 368 23; 369 8; 370 3; 
 371 1; 372 1; 373 1; 374 1; 375 1; 
 376 2; 377 2; 378 5; 379 6; 380 41; 
 381 30; 382 39; 383 17; 384 8; 385 3; 
 386 1; 387 1; 388 1; 389 1; 390 1; 
 391 2; 392 3; 393 4; 394 18; 395 10; 
 396 6; 397 4; 398 4; 399 2; 400 2; 
 401 2; 402 2; 403 1; 404 2; 405 2; 
 406 3; 407 2; 408 3; 409 3; 410 3; 
 411 2; 412 2; 413 2; 414 2; 415 1; 
 416 1; 417 1; 418 1; 419 1; 420 2; 
 421 2; 422 3; 423 4; 424 11; 425 7; 
 426 4; 427 2; 428 2; 429 1; 430 1; 
 431 1; 432 0; 433 0; 434 0; 435 1; 
 436 2; 437 9; 438 48; 439 43; 440 27; 
 441 12; 442 5; 443 2; 444 2; 445 2; 
 446 2; 447 2; 448 2; 449 2; 450 3; 
 451 4; 452 13; 453 114; 454 1000; 455 505; 
 456 263; 457 86; 458 27; 459 7; 460 2; 
 461 1; 462 1; 463 1; 464 1; 465 1; 
 466 2; 467 2; 468 2; 469 1; 477 0; 
 478 1; 479 1; 480 1; 481 1; 482 3; 
 483 2; 484 2; 485 1; 486 0; 487 0; 
 493 0; 494 1; 495 1; 496 1; 497 1; 
 498 1; 499 1; 500 1; 501 1; 502 1; 
 503 1; 505 0; 510 1; 511 1; 512 1; 
 513 1; 514 1; 519 0; 520 0; 521 0; 
 522 0; 525 0; 526 1; 527 2; 528 7; 
 529 5; 530 2; 531 1; 532 0; 533 0; 
 534 0; 535 0; 536 0; 537 0; 538 1; 
 539 1; 540 2; 541 2; 542 2; 543 1; 
 544 1; 545 0; 546 0; 547 0; 548 0; 
 549 0; 550 0; 551 0; 552 1; 553 1; 
 554 1; 555 2; 556 6; 557 5; 558 3; 
 559 1; 560 1; 561 0; 562 0; 563 0; 
 564 0; 565 0; 566 0; 567 0; 568 1; 
 569 1; 570 1; 571 1; 572 1; 573 0; 
 574 0; 575 1; 576 1; 577 1; 578 1; 
 579 1; 580 1; 581 1; 582 1; 583 1; 
 584 2; 585 2; 586 1; 587 1; 588 1; 
 589 1; 590 1; 591 0; 592 1; 593 0; 
 594 0; 595 0; 596 0; 597 1; 598 0; 
 599 1; 600 1; 

Name: M001074_A250013-101-xxx_NA_876285,75_PRED_MDN35_FAME_Tryptamine, N-acetyl-5-hydroxy- (2TMS)
Synon: MST N: Tryptamine, N-acetyl-5-hydroxy- (2TMS)
Synon: RI: 876285,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A250013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A250013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001074_DL-_correct
Synon: METB N: N-(2-(5-Hydroxy-1H-indol-3-yl)ethyl)acetamide
Synon: METB N: N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide
Synon: METB N: N-Acetyl-5-hydroxytryptamine
Synon: METB N: N-Acetyl-5-Hydroxytryptamine
Synon: METB N: N-acetylserotonin
Synon: METB N: N-Acetylserotonin
Synon: METB N: Tryptamine, N-acetyl-5-hydroxy-
Synon: METB CAS: 1210-83-9
Synon: METB KEGG: C00978
Synon: METB InChI: InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
Synon: METB InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9f80fe4e-7608-4f94-aa01-fa9479412429.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H30N2O2Si2
MW: 362,615
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2182
Num Peaks: 463
 70 31; 71 25; 72 132; 76 42; 77 72; 
 78 16; 79 25; 80 6; 81 8; 82 4; 
 83 29; 84 21; 85 14; 86 27; 87 15; 
 88 22; 89 37; 90 14; 91 23; 92 7; 
 93 17; 94 7; 95 11; 96 4; 97 4; 
 98 4; 99 7; 100 28; 101 51; 102 45; 
 103 35; 104 10; 105 23; 106 7; 107 13; 
 108 5; 109 8; 110 3; 111 2; 112 1; 
 113 12; 114 22; 115 97; 116 83; 117 38; 
 118 15; 119 26; 120 10; 121 22; 122 4; 
 123 2; 124 1; 125 1; 126 5; 127 22; 
 128 75; 129 51; 130 72; 131 41; 132 29; 
 133 34; 134 12; 135 15; 136 4; 137 3; 
 138 1; 139 3; 140 13; 141 18; 142 50; 
 143 32; 144 39; 145 39; 146 63; 150 3; 
 151 2; 152 5; 153 4; 154 28; 155 14; 
 156 55; 157 22; 158 19; 159 23; 160 24; 
 161 16; 162 9; 163 5; 164 2; 165 2; 
 166 3; 167 5; 168 7; 169 17; 170 35; 
 171 17; 172 51; 173 21; 174 36; 175 20; 
 176 9; 177 4; 178 2; 179 4; 180 3; 
 181 4; 182 13; 183 8; 184 27; 185 21; 
 186 74; 187 25; 188 32; 189 12; 190 10; 
 191 5; 192 2; 193 5; 194 3; 195 2; 
 196 5; 197 4; 198 20; 199 14; 200 59; 
 201 27; 202 244; 203 54; 204 26; 205 7; 
 206 4; 207 6; 208 3; 209 2; 210 2; 
 211 2; 212 8; 213 6; 214 25; 215 38; 
 216 56; 217 29; 218 57; 219 15; 220 8; 
 221 2; 222 2; 223 1; 224 1; 225 1; 
 226 3; 227 3; 228 11; 229 16; 230 77; 
 231 40; 232 29; 233 21; 234 9; 235 3; 
 236 1; 237 1; 238 1; 239 1; 240 2; 
 241 3; 242 5; 243 4; 244 16; 245 10; 
 246 14; 247 10; 248 5; 249 2; 250 1; 
 251 1; 252 1; 253 0; 254 1; 255 3; 
 256 7; 257 5; 258 16; 259 8; 260 26; 
 261 9; 262 7; 263 3; 264 1; 265 0; 
 266 0; 267 0; 268 0; 269 0; 270 3; 
 271 6; 272 10; 273 20; 274 14; 275 6; 
 276 5; 277 5; 278 2; 279 1; 280 0; 
 281 0; 282 0; 283 0; 284 1; 285 1; 
 286 7; 287 7; 288 85; 289 42; 290 1000; 
 291 279; 292 105; 293 21; 294 5; 295 2; 
 296 2; 297 2; 298 1; 299 1; 300 2; 
 301 4; 302 34; 303 859; 304 259; 305 96; 
 306 22; 307 5; 308 2; 309 1; 310 2; 
 311 1; 312 1; 313 0; 314 1; 315 0; 
 316 1; 317 2; 318 10; 319 5; 320 2; 
 321 1; 322 1; 323 1; 324 1; 325 2; 
 326 2; 327 1; 328 1; 329 1; 330 6; 
 331 5; 332 3; 333 1; 334 0; 335 0; 
 336 0; 337 1; 338 1; 339 2; 340 2; 
 341 1; 342 1; 343 1; 344 2; 345 1; 
 346 1; 347 30; 348 9; 349 3; 350 0; 
 351 0; 352 0; 353 0; 354 0; 355 1; 
 356 1; 357 0; 358 0; 359 0; 361 4; 
 362 109; 363 39; 364 14; 365 2; 366 0; 
 367 0; 368 0; 369 1; 370 1; 371 1; 
 372 1; 373 0; 374 0; 375 0; 380 0; 
 381 0; 383 0; 384 0; 385 0; 386 1; 
 387 1; 388 1; 389 1; 390 0; 391 0; 
 393 0; 399 0; 400 0; 401 0; 402 0; 
 403 0; 404 0; 405 0; 406 0; 407 0; 
 408 0; 413 0; 416 0; 417 0; 418 0; 
 419 0; 420 0; 421 0; 422 0; 423 0; 
 425 0; 426 0; 430 0; 431 0; 432 0; 
 433 0; 434 1; 435 0; 436 0; 437 0; 
 438 0; 439 0; 440 0; 441 0; 442 0; 
 443 0; 445 0; 446 0; 447 0; 449 0; 
 450 0; 451 0; 452 0; 453 0; 454 0; 
 455 0; 456 0; 457 0; 458 0; 459 0; 
 460 0; 461 0; 462 0; 463 0; 464 0; 
 465 0; 468 0; 469 0; 470 0; 472 0; 
 473 0; 475 0; 476 0; 478 0; 480 0; 
 483 0; 484 0; 485 0; 487 0; 488 0; 
 489 0; 490 0; 491 0; 493 0; 494 0; 
 496 0; 499 0; 500 0; 502 0; 503 0; 
 504 0; 506 0; 508 0; 509 0; 510 0; 
 511 0; 512 0; 513 0; 514 0; 515 0; 
 517 0; 518 0; 519 0; 520 0; 521 0; 
 522 0; 523 0; 524 0; 525 0; 526 0; 
 528 0; 530 0; 532 0; 534 0; 535 0; 
 537 0; 538 0; 540 0; 541 0; 543 0; 
 544 0; 545 0; 547 0; 548 0; 549 0; 
 550 0; 552 0; 553 0; 554 0; 555 0; 
 557 0; 559 0; 560 0; 562 0; 563 0; 
 564 0; 565 0; 568 0; 569 0; 571 0; 
 572 0; 573 0; 574 0; 575 0; 576 0; 
 577 0; 578 0; 580 0; 582 0; 583 0; 
 584 0; 585 0; 586 0; 587 0; 590 0; 
 591 0; 593 0; 595 0; 596 0; 597 0; 
 598 0; 599 0; 600 0; 

Name: M000000_A251001-101-xxx_NA_872678_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 872678
Synon: RI MDN35 FAME: PRED
Synon: MST: A251001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A251001-101-xxx_
Synon: MST SEL MASS: 321|361|204|217|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8e9188a8-cbc3-453f-b648-c5aa4528c3c9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2183
Num Peaks: 142
 72 27; 76 8; 77 19; 78 8; 79 29; 
 81 11; 87 10; 88 6; 89 43; 91 8; 
 96 3; 97 2; 101 94; 102 16; 103 195; 
 104 29; 109 3; 111 6; 113 10; 114 2; 
 115 6; 116 64; 117 194; 118 21; 119 8; 
 127 5; 129 158; 130 10; 131 35; 132 5; 
 133 94; 134 11; 135 8; 141 2; 142 3; 
 143 29; 144 6; 145 11; 150 5; 153 3; 
 155 2; 157 6; 159 10; 161 16; 163 11; 
 164 2; 166 10; 167 2; 168 2; 169 42; 
 170 10; 171 5; 173 2; 174 8; 175 14; 
 176 2; 177 8; 179 5; 185 3; 186 14; 
 187 2; 189 53; 190 14; 191 62; 192 10; 
 193 8; 199 3; 203 21; 204 1000; 205 277; 
 206 98; 207 24; 215 5; 217 187; 218 48; 
 219 18; 220 3; 221 10; 223 50; 224 10; 
 227 2; 229 2; 230 14; 231 27; 232 6; 
 233 5; 234 2; 235 2; 236 2; 238 2; 
 241 2; 242 2; 243 22; 244 5; 245 2; 
 246 2; 249 2; 255 2; 259 5; 261 5; 
 265 2; 271 10; 272 2; 279 2; 290 6; 
 291 6; 292 3; 301 2; 302 2; 305 16; 
 306 5; 307 3; 312 2; 317 3; 318 3; 
 319 5; 320 6; 321 80; 322 27; 323 11; 
 324 3; 331 2; 332 5; 333 2; 334 2; 
 342 2; 344 2; 345 2; 359 2; 360 3; 
 361 58; 362 24; 363 2; 412 2; 422 2; 
 430 2; 439 6; 440 3; 487 2; 495 2; 
 540 2; 541 2; 

Name: M000000_A251003-101-xxx_NA_874650,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 874650,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A251003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A251003-101-xxx_
Synon: MST SEL MASS: 363|273|257|245|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/582c8556-f5a9-462d-b956-1e81f69195d3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2184
Num Peaks: 95
 71 47; 72 59; 76 24; 81 71; 83 178; 
 85 36; 87 83; 88 30; 89 65; 90 24; 
 95 47; 99 53; 101 148; 102 41; 103 396; 
 104 41; 109 24; 111 89; 113 41; 115 266; 
 116 77; 117 1000; 118 83; 119 71; 127 36; 
 129 527; 130 219; 131 284; 132 24; 133 284; 
 134 59; 141 95; 143 254; 144 41; 145 65; 
 151 24; 155 219; 156 53; 157 254; 158 53; 
 159 65; 163 47; 167 30; 169 89; 170 24; 
 171 77; 172 30; 175 36; 183 207; 184 36; 
 185 30; 189 166; 190 30; 191 402; 192 71; 
 193 24; 195 24; 199 30; 201 36; 203 36; 
 204 343; 205 112; 206 47; 207 24; 215 36; 
 217 828; 218 219; 219 101; 220 24; 221 41; 
 229 118; 230 30; 231 130; 232 59; 233 47; 
 243 41; 245 130; 246 30; 247 30; 256 24; 
 257 160; 258 47; 259 30; 273 391; 274 101; 
 275 36; 305 24; 318 24; 319 118; 320 36; 
 361 47; 362 59; 363 272; 364 112; 365 47; 

Name: M000000_A251004-101-xxx_NA_874136,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 874136,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A251004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A251004-101-xxx_
Synon: MST SEL MASS: 356|160|262|204|130
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c965428d-af3b-48f7-b82e-30058822480b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2185
Num Peaks: 259
 70 151; 71 142; 72 71; 76 83; 77 85; 
 78 26; 79 63; 80 17; 81 66; 82 31; 
 84 68; 85 103; 86 20; 88 63; 89 40; 
 91 37; 93 17; 94 48; 96 26; 97 66; 
 98 60; 99 26; 100 57; 101 111; 102 17; 
 103 259; 104 54; 105 100; 106 28; 108 11; 
 109 14; 110 26; 112 26; 113 51; 114 28; 
 115 20; 116 128; 117 140; 118 74; 119 31; 
 120 14; 123 23; 126 26; 128 40; 129 279; 
 130 350; 131 77; 132 60; 133 105; 135 48; 
 137 37; 140 48; 142 40; 143 23; 144 228; 
 145 43; 146 66; 150 40; 154 17; 155 68; 
 157 57; 158 26; 159 37; 160 732; 161 154; 
 162 23; 163 23; 166 46; 168 51; 169 77; 
 170 11; 171 51; 172 17; 173 28; 174 85; 
 176 20; 179 31; 180 31; 181 23; 182 63; 
 184 17; 187 34; 189 23; 190 14; 191 74; 
 192 31; 193 17; 196 37; 201 14; 204 1000; 
 205 205; 206 74; 207 31; 208 46; 209 43; 
 210 23; 215 31; 216 14; 217 105; 223 31; 
 224 26; 230 31; 231 23; 232 14; 234 11; 
 236 14; 237 11; 238 14; 239 11; 240 20; 
 241 23; 242 20; 243 34; 244 23; 247 20; 
 248 17; 252 54; 253 23; 259 34; 260 14; 
 261 23; 262 125; 263 57; 264 23; 270 34; 
 271 14; 274 14; 277 34; 278 28; 281 26; 
 283 26; 285 34; 286 14; 287 20; 289 48; 
 291 11; 292 48; 293 23; 294 28; 295 40; 
 296 20; 298 23; 300 23; 302 17; 303 23; 
 309 14; 311 28; 312 26; 314 17; 317 17; 
 320 20; 321 31; 322 37; 323 26; 324 20; 
 325 20; 326 34; 329 11; 330 28; 333 17; 
 334 31; 335 20; 337 37; 339 31; 340 23; 
 342 28; 345 20; 346 17; 347 28; 349 20; 
 355 71; 356 858; 357 425; 358 120; 359 11; 
 360 14; 361 97; 362 34; 366 17; 367 14; 
 369 14; 370 43; 371 14; 379 14; 383 17; 
 390 20; 392 14; 396 11; 397 17; 398 17; 
 399 11; 401 17; 403 43; 406 11; 407 40; 
 408 23; 409 17; 410 11; 414 26; 419 14; 
 420 17; 424 17; 425 23; 429 17; 430 11; 
 433 14; 434 17; 435 14; 438 17; 441 17; 
 443 34; 444 28; 445 40; 446 34; 447 17; 
 448 11; 449 17; 450 17; 451 31; 454 31; 
 455 20; 459 17; 461 34; 463 11; 467 28; 
 470 17; 475 23; 476 28; 477 14; 480 11; 
 484 11; 485 23; 490 14; 491 11; 496 11; 
 497 37; 500 17; 503 28; 504 17; 507 17; 
 511 37; 514 20; 515 26; 522 31; 523 11; 
 524 11; 525 14; 526 28; 527 26; 530 23; 
 535 11; 537 14; 541 34; 544 17; 550 14; 
 566 23; 567 17; 582 11; 590 11; 

Name: M000000_A251006-101-xxx_NA_875577,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 875577,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A251006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A251006-101-xxx_
Synon: MST SEL MASS: 204|247|217|361|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/749de83c-5fe7-49c8-8425-88a35bc47a77.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2186
Num Peaks: 41
 83 30; 85 40; 89 30; 101 30; 103 258; 
 105 30; 115 50; 117 128; 129 148; 130 40; 
 131 70; 133 50; 157 50; 169 30; 189 50; 
 191 100; 192 40; 204 1000; 205 248; 206 100; 
 207 60; 217 238; 218 60; 219 20; 231 20; 
 233 20; 243 20; 245 40; 247 100; 248 20; 
 271 20; 290 30; 291 30; 305 20; 319 20; 
 331 20; 335 10; 361 90; 362 20; 363 10; 
 417 10; 

Name: M000000_A251007-101-xxx_NA_876220,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 876220,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A251007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A251007-101-xxx_
Synon: MST SEL MASS: 374|361|260|289|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9bead5a7-f7ac-428f-a8f4-c730cd75431f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2187
Num Peaks: 36
 77 139; 79 139; 93 139; 100 208; 103 375; 
 117 278; 128 104; 129 243; 131 139; 133 208; 
 142 104; 143 104; 144 104; 159 139; 174 69; 
 189 104; 191 174; 204 347; 205 174; 207 208; 
 216 375; 217 722; 218 208; 219 69; 221 69; 
 231 104; 258 139; 260 104; 289 69; 319 69; 
 361 1000; 362 312; 363 139; 374 243; 375 174; 
 376 104; 

Name: M000309_A251010-101-xxx_NA_957276,31_TRUE_MDN35_FAME_Purine, 6-benzylamino- (1TMS)
Synon: MST N: Purine, 6-benzylamino- (1TMS)
Synon: RI: 957276,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A251010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A251010-101-xxx_
Synon: MST SEL MASS: 297|106|91|192|165
Synon: METB: M000309_NA_preferred
Synon: METB N: 6-(benzylamino)purine
Synon: METB N: 6-[(phenylmethyl)amino]-9H-purine
Synon: METB N: 6-BAP
Synon: METB N: 6-Benzylaminopurine
Synon: METB N: Adenine, N6-benzyl-
Synon: METB N: BA
Synon: METB N: BAP
Synon: METB N: benzyladenine
Synon: METB N: Cytokinin B
Synon: METB N: N(6)-(benzylamino)purine
Synon: METB N: N6-Benzyladenine
Synon: METB N: N-benzyl-9H-purin-6-amine
Synon: METB N: N-benzyladenine
Synon: METB N: Purin-6-amine, N-(phenylmethyl)-, 1H-
Synon: METB N: Purine, 6-benzylamino-
Synon: METB CAS: 1214-39-7
Synon: METB KEGG: C11263
Synon: METB MAPMAN: 6-Benzylaminopurine
Synon: METB InChI: InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
Synon: METB InChIKey: NWBJYWHLCVSVIJ-UHFFFAOYSA-N
Synon: METB CLASS: Purine (Cytokinine)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bcb8c220-7042-41c3-9701-899831509f5d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C15H19N5Si
MW: 297,431
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2188
Num Peaks: 182
 70 51; 71 34; 72 177; 76 15; 77 99; 
 78 30; 79 136; 80 17; 81 9; 82 9; 
 83 8; 84 117; 85 95; 86 20; 87 7; 
 88 5; 89 72; 90 34; 91 844; 92 94; 
 93 63; 94 26; 95 17; 96 10; 97 16; 
 98 20; 99 39; 100 17; 101 16; 102 8; 
 103 9; 104 41; 105 11; 106 1000; 107 83; 
 108 9; 109 10; 110 12; 111 24; 112 10; 
 113 4; 114 6; 115 10; 116 21; 117 16; 
 118 8; 119 78; 120 45; 121 30; 122 14; 
 123 50; 124 11; 125 14; 126 4; 127 6; 
 128 10; 129 7; 130 4; 131 5; 132 4; 
 133 4; 134 6; 135 8; 136 9; 137 26; 
 138 85; 139 9; 140 6; 141 7; 142 11; 
 143 13; 144 4; 145 3; 146 6; 150 47; 
 151 11; 152 11; 153 6; 154 5; 155 9; 
 156 4; 157 2; 158 2; 159 1; 160 2; 
 161 4; 162 7; 163 4; 164 118; 165 210; 
 166 37; 167 10; 168 5; 169 8; 170 12; 
 171 3; 172 2; 173 1; 174 1; 175 3; 
 176 5; 177 53; 178 20; 179 11; 180 7; 
 181 4; 182 4; 183 2; 184 2; 185 2; 
 186 1; 187 1; 188 1; 189 2; 190 3; 
 191 73; 192 394; 193 123; 194 25; 195 10; 
 196 9; 197 20; 198 44; 199 8; 200 2; 
 201 1; 204 2; 205 5; 206 10; 207 6; 
 208 4; 209 7; 210 2; 211 1; 212 2; 
 213 1; 214 2; 218 1; 219 2; 220 88; 
 221 11; 222 15; 223 6; 224 110; 225 25; 
 226 5; 227 2; 228 1; 233 1; 238 1; 
 239 2; 240 2; 241 3; 242 1; 251 1; 
 252 1; 253 8; 254 3; 255 4; 256 1; 
 265 1; 266 2; 267 3; 268 1; 269 14; 
 270 6; 271 1; 280 5; 281 32; 282 70; 
 283 13; 284 3; 285 1; 294 2; 295 3; 
 296 312; 297 785; 298 176; 299 41; 300 5; 
 301 1; 380 1; 

Name: M000775_A251011-101-xxx_NA_879025,31_PRED_MDN35_FAME_beta-Galactopyranosyl-1,3-arabinose, D- (1MEOX) (7TMS)
Synon: MST N: beta-Galactopyranosyl-1,3-arabinose, D- (1MEOX) (7TMS)
Synon: RI: 879025,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A251011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A251011-101-xxx_
Synon: MST SEL MASS: 361|204|217|288|271
Synon: METB: M000775_D-_preferred
Synon: METB N: 1-beta-D-Galactopyranosyl-3-D-arabinose
Synon: METB N: beta-D-Galp-1,3-D-Ara
Synon: METB N: beta-Galactopyranosyl-1,3-arabinose
Synon: METB InChI: InChI=1S/C11H20O10/c12-1-4(15)10(5(16)2-13)21-11-9(19)8(18)7(17)6(3-14)20-11/h1,4-11,13-19H,2-3H2/t4-,5-,6-,7+,8+,9-,10+,11+/m1/s1
Synon: METB InChIKey: ZTTRCZJSZGZSTB-XGWBRSPTSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000775_DL-_correct
Synon: METB N: 1-beta-D-Galactopyranosyl-3-D-arabinose
Synon: METB N: beta-D-Galp-1,3-D-Ara
Synon: METB N: beta-Galactopyranosyl-1,3-arabinose
Synon: METB InChI: InChI=1S/C11H20O10/c12-1-4(15)10(5(16)2-13)21-11-9(19)8(18)7(17)6(3-14)20-11/h1,4-11,13-19H,2-3H2
Synon: METB InChIKey: ZTTRCZJSZGZSTB-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1d807232-3fd2-44fb-924c-c6c9fd14d48d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C33H79NO10Si7
MW: 846,580
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2189
Num Peaks: 264
 70 6; 71 8; 76 4; 77 4; 78 1; 
 79 6; 80 3; 81 11; 82 12; 83 18; 
 84 9; 85 6; 86 2; 87 3; 88 3; 
 89 43; 90 3; 91 3; 93 2; 94 4; 
 95 5; 96 8; 97 15; 98 6; 99 3; 
 100 3; 101 9; 103 89; 104 7; 105 13; 
 106 1; 107 1; 108 2; 109 3; 110 5; 
 111 6; 112 3; 113 5; 114 3; 115 4; 
 116 6; 117 45; 118 5; 119 4; 121 1; 
 122 9; 123 2; 124 3; 125 2; 126 3; 
 127 4; 128 5; 129 80; 130 14; 131 16; 
 132 4; 133 37; 134 5; 135 4; 136 10; 
 137 3; 138 3; 139 2; 140 2; 141 4; 
 142 9; 143 25; 144 5; 145 11; 150 9; 
 151 4; 152 4; 153 3; 154 3; 155 17; 
 156 5; 157 17; 158 10; 159 8; 160 71; 
 161 14; 162 4; 163 10; 164 5; 165 2; 
 166 3; 167 4; 168 15; 169 80; 170 13; 
 171 6; 172 5; 173 10; 174 17; 175 7; 
 176 2; 177 4; 178 4; 179 1; 180 2; 
 181 1; 182 1; 183 2; 184 2; 185 2; 
 186 5; 187 4; 188 1; 189 55; 190 14; 
 191 77; 192 16; 193 7; 194 2; 195 1; 
 196 1; 197 1; 198 7; 199 4; 200 5; 
 201 8; 202 5; 204 1000; 205 248; 206 91; 
 207 21; 208 4; 209 1; 213 1; 214 4; 
 215 9; 217 306; 218 76; 219 31; 220 9; 
 221 13; 222 3; 223 2; 226 1; 227 5; 
 228 5; 229 19; 230 13; 231 19; 232 5; 
 233 10; 234 6; 235 3; 236 1; 239 1; 
 240 3; 241 8; 242 13; 243 67; 244 27; 
 245 19; 246 11; 247 7; 248 7; 249 2; 
 255 3; 256 9; 257 14; 258 8; 259 13; 
 260 5; 261 2; 262 5; 263 2; 264 1; 
 265 3; 266 1; 267 1; 268 1; 269 2; 
 270 4; 271 66; 272 17; 273 10; 274 45; 
 275 11; 276 10; 277 3; 278 2; 279 1; 
 286 1; 287 5; 288 43; 289 13; 290 8; 
 291 15; 292 4; 293 3; 302 1; 303 2; 
 304 6; 305 30; 306 11; 307 7; 308 1; 
 315 1; 316 3; 317 10; 318 6; 319 39; 
 320 12; 321 5; 322 1; 328 1; 330 4; 
 331 34; 332 14; 333 10; 334 3; 335 1; 
 343 1; 344 1; 345 6; 346 6; 347 5; 
 348 3; 349 1; 351 1; 353 1; 354 1; 
 355 2; 356 3; 357 4; 358 7; 359 18; 
 361 487; 362 167; 363 76; 364 18; 365 5; 
 366 1; 373 1; 376 2; 377 5; 378 16; 
 379 6; 380 3; 393 1; 407 1; 408 1; 
 420 1; 435 2; 436 1; 447 1; 448 9; 
 449 4; 450 2; 451 9; 452 5; 453 2; 
 464 1; 496 8; 497 3; 498 1; 508 7; 
 509 3; 510 1; 539 1; 566 1; 

Name: M000000_A251012-101-xxx_NA_879627,88_PRED_MDN35_FAME_D251507
Synon: MST N: D251507
Synon: RI: 879627,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A251012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A251012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e846af09-3baf-4c44-a1fe-e83ee7eaceda.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2190
Num Peaks: 115
 70 9; 71 13; 72 40; 76 50; 77 44; 
 78 5; 79 9; 82 3; 83 17; 84 13; 
 85 33; 86 5; 87 6; 88 21; 89 28; 
 90 14; 91 29; 92 4; 93 6; 99 13; 
 100 4; 101 97; 102 47; 103 24; 105 7; 
 107 3; 113 5; 115 70; 116 14; 117 54; 
 118 20; 119 17; 120 2; 121 4; 127 4; 
 128 10; 129 157; 130 16; 131 44; 132 7; 
 133 81; 134 8; 135 41; 136 3; 143 29; 
 144 6; 145 20; 146 14; 150 13; 151 9; 
 155 3; 156 4; 159 7; 161 20; 162 3; 
 171 5; 172 4; 173 13; 175 53; 176 11; 
 177 30; 179 7; 185 4; 187 4; 189 43; 
 190 56; 191 105; 192 188; 193 32; 194 7; 
 201 5; 203 111; 204 41; 205 10; 207 7; 
 209 5; 216 7; 217 78; 218 23; 219 1000; 
 220 190; 221 73; 222 7; 223 4; 231 5; 
 233 17; 234 3; 236 15; 244 7; 245 179; 
 246 43; 247 28; 249 22; 250 6; 264 8; 
 275 4; 277 6; 289 4; 291 10; 292 8; 
 293 45; 294 10; 306 3; 308 5; 318 5; 
 320 28; 321 9; 322 2; 364 6; 495 3; 
 496 70; 497 26; 498 11; 550 2; 589 2; 

Name: M000717_A252001-101-xxx_NA_876256,75_PRED_MDN35_FAME_Tryptamine, 5-hydroxy- (3TMS)
Synon: MST N: Tryptamine, 5-hydroxy- (3TMS)
Synon: RI: 876256,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A252001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A252001-101-xxx_
Synon: MST SEL MASS: 174|218|188|377|289
Synon: METB: M000717_NA_preferred
Synon: METB N: 3-(2-aminoethyl)-1H-indol-5-ol
Synon: METB N: 5-HT
Synon: METB N: 5-Hydroxytryptamine
Synon: METB N: Enteramine
Synon: METB N: serotonin
Synon: METB N: Serotonin
Synon: METB N: serotonine
Synon: METB N: thrombocytin
Synon: METB N: thrombotonin
Synon: METB N: Tryptamine, 5-hydroxy-
Synon: METB CAS: 50-67-9
Synon: METB KEGG: C00780
Synon: METB InChI: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
Synon: METB InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
Synon: METB CLASS: Indole (Amine)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6490cb63-490e-4597-8ecd-6c4e63e809ae.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H36N2OSi3
MW: 392,759
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2191
Num Peaks: 50
 86 194; 87 20; 88 9; 100 91; 101 15; 
 102 25; 103 6; 115 13; 116 11; 117 17; 
 128 15; 129 21; 130 33; 131 16; 132 5; 
 142 7; 143 7; 144 13; 146 29; 158 9; 
 160 8; 170 5; 172 14; 174 1000; 175 177; 
 176 80; 177 9; 186 6; 188 25; 189 5; 
 202 15; 203 5; 204 18; 216 7; 218 51; 
 219 13; 220 4; 230 4; 231 3; 232 6; 
 260 3; 276 4; 289 17; 290 6; 303 10; 
 304 3; 377 27; 378 10; 379 5; 392 5; 

Name: M000000_A252002-101-xxx_NA_875791_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 875791
Synon: RI MDN35 FAME: PRED
Synon: MST: A252002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A252002-101-xxx_
Synon: MST SEL MASS: 446|415|217|156|343
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ca779a79-7fa6-42c4-ac4c-42c1ea04416a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2192
Num Peaks: 106
 76 21; 80 30; 81 22; 85 53; 86 26; 
 87 24; 89 180; 94 15; 96 211; 97 87; 
 98 125; 101 62; 103 1000; 104 99; 106 19; 
 108 14; 113 41; 114 35; 116 67; 117 223; 
 118 31; 122 17; 123 47; 129 174; 131 77; 
 133 215; 134 31; 135 46; 140 25; 141 26; 
 142 98; 143 52; 145 21; 151 13; 154 23; 
 156 393; 157 98; 158 40; 159 17; 163 28; 
 167 24; 168 30; 170 83; 172 35; 173 162; 
 174 23; 175 21; 182 21; 184 16; 186 295; 
 187 56; 189 101; 191 36; 192 13; 196 15; 
 198 29; 202 19; 204 70; 205 160; 207 31; 
 214 279; 215 47; 217 398; 218 78; 219 34; 
 221 26; 224 16; 225 57; 226 18; 229 12; 
 230 32; 237 29; 244 31; 255 13; 258 15; 
 260 73; 269 19; 274 32; 277 35; 291 19; 
 299 48; 307 53; 313 49; 325 43; 327 27; 
 343 119; 344 41; 345 18; 346 85; 347 26; 
 355 36; 356 16; 372 14; 373 78; 374 96; 
 375 35; 411 20; 415 150; 416 74; 417 43; 
 443 23; 444 15; 446 775; 447 310; 448 136; 
 449 43; 

Name: M000000_A252003-101-xxx_NA_879428,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 879428,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A252003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A252003-101-xxx_
Synon: MST SEL MASS: 321|361|204|217|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f2e1fe66-ca3e-4723-a102-f2f2873255bf.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2193
Num Peaks: 31
 71 50; 77 83; 78 83; 79 499; 83 67; 
 89 50; 101 67; 103 232; 116 50; 117 167; 
 129 167; 131 83; 133 117; 143 50; 169 50; 
 189 67; 191 117; 204 1000; 205 282; 206 100; 
 207 67; 217 265; 218 67; 219 33; 221 50; 
 231 50; 305 33; 321 150; 322 50; 325 67; 
 361 67; 

Name: M000000_A252004-101-xxx_NA_879876,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 879876,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A252004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A252004-101-xxx_
Synon: MST SEL MASS: 374|361|260|289|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/050e38f6-53e5-4565-9a58-07ec0e95fe9f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2194
Num Peaks: 41
 70 162; 89 97; 98 195; 103 708; 116 97; 
 117 351; 128 97; 129 195; 133 162; 142 130; 
 143 130; 159 162; 172 97; 173 65; 186 130; 
 188 65; 189 97; 191 130; 204 643; 205 260; 
 216 227; 217 708; 218 195; 219 65; 230 65; 
 231 97; 245 65; 258 130; 260 1000; 261 195; 
 262 97; 289 65; 307 65; 321 97; 330 65; 
 361 708; 362 195; 363 97; 374 130; 375 130; 
 376 65; 

Name: M000000_A252005-101-xxx_NA_880931,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 880931,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A252005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A252005-101-xxx_
Synon: MST SEL MASS: 321|361|204|217|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/737b52d6-47b0-4860-a6a3-255518319af8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2195
Num Peaks: 42
 89 10; 101 40; 103 90; 116 30; 117 90; 
 118 10; 129 90; 130 10; 131 20; 133 30; 
 143 20; 157 10; 169 20; 189 30; 191 80; 
 192 10; 204 1000; 205 268; 206 90; 207 20; 
 217 188; 218 50; 219 20; 221 10; 231 30; 
 233 10; 243 20; 245 10; 271 20; 291 10; 
 305 20; 306 10; 319 10; 321 198; 322 60; 
 323 30; 324 10; 331 10; 332 10; 361 70; 
 362 20; 363 10; 

Name: M000766_A252007-101-xxx_NA_885243,31_TRUE_MDN35_FAME_Docosenoic acid methyl ester, 13-(Z)-
Synon: MST N: Docosenoic acid methyl ester, 13-(Z)-
Synon: RI: 885243,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A252007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A252007-101-xxx_
Synon: MST SEL MASS: 352|320|74|87|83
Synon: METB: M000766_n-_preferred
Synon: METB N: Docosenoic acid methyl ester, 13-(Z)-
Synon: METB N: erucic acid ME (C22:1n9)
Synon: METB N: Erucic acid methyl ester
Synon: METB N: Erucic acid, methyl ester
Synon: METB CAS: 1120-34-9
Synon: METB InChI: InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10-
Synon: METB InChIKey: ZYNDJIBBPLNPOW-KHPPLWFESA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/484a5d93-c760-4455-9e1e-882cfd6c2c73.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H44O2
MW: 352,595
CAS#: 1120-34-9
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2196
Num Peaks: 290
 70 396; 71 338; 72 28; 76 15; 77 71; 
 78 28; 79 219; 80 105; 81 591; 82 394; 
 83 1000; 84 617; 85 177; 86 16; 87 707; 
 88 63; 89 7; 90 1; 91 56; 92 17; 
 93 104; 94 97; 95 392; 96 595; 97 768; 
 98 486; 99 83; 100 19; 101 106; 102 13; 
 103 5; 104 2; 105 21; 106 12; 107 77; 
 108 62; 109 206; 110 264; 111 314; 112 113; 
 113 43; 114 44; 115 82; 116 14; 117 5; 
 118 6; 119 47; 120 20; 121 96; 122 45; 
 123 182; 124 134; 125 153; 126 37; 127 44; 
 128 50; 129 58; 130 19; 131 4; 132 4; 
 133 38; 134 47; 135 74; 136 31; 137 97; 
 138 93; 139 80; 140 20; 141 87; 142 20; 
 143 57; 144 7; 145 3; 146 2; 150 22; 
 151 73; 152 85; 153 57; 154 14; 155 12; 
 156 5; 157 17; 158 3; 159 2; 160 1; 
 161 19; 162 11; 163 28; 164 12; 165 40; 
 166 43; 167 36; 168 8; 169 8; 170 3; 
 171 11; 172 3; 173 2; 174 0; 175 15; 
 176 6; 177 19; 178 7; 179 25; 180 22; 
 181 19; 182 5; 183 5; 184 1; 185 9; 
 186 3; 187 1; 188 1; 189 10; 190 4; 
 191 10; 192 6; 193 21; 194 25; 195 15; 
 196 4; 197 4; 198 1; 199 11; 200 2; 
 201 1; 202 1; 203 5; 204 3; 205 8; 
 206 8; 207 19; 208 26; 209 15; 210 5; 
 211 4; 212 1; 213 5; 214 2; 215 1; 
 216 1; 217 3; 218 1; 219 5; 220 9; 
 221 26; 222 36; 223 12; 224 6; 225 8; 
 226 3; 227 3; 228 1; 229 1; 230 0; 
 231 3; 232 2; 233 4; 234 5; 235 32; 
 236 64; 237 18; 238 4; 239 8; 240 1; 
 241 3; 242 1; 243 1; 244 0; 245 1; 
 246 2; 247 2; 248 3; 249 33; 250 18; 
 251 6; 252 2; 253 3; 254 1; 255 6; 
 256 3; 257 1; 258 1; 259 2; 260 1; 
 261 1; 262 3; 263 29; 264 17; 265 5; 
 266 2; 267 2; 268 1; 269 5; 270 2; 
 271 1; 272 0; 273 1; 274 1; 275 1; 
 276 16; 277 33; 278 46; 279 12; 280 1; 
 281 2; 282 1; 283 1; 284 1; 285 1; 
 286 0; 287 1; 288 0; 289 1; 290 2; 
 291 20; 292 11; 293 2; 294 1; 295 1; 
 296 1; 297 1; 298 0; 299 0; 300 1; 
 301 0; 302 9; 303 6; 304 2; 305 2; 
 306 1; 307 0; 308 1; 309 7; 310 3; 
 311 0; 312 0; 313 1; 314 1; 315 2; 
 316 2; 317 12; 318 6; 319 19; 320 169; 
 321 103; 322 18; 323 4; 324 0; 325 1; 
 328 0; 330 0; 331 0; 332 0; 334 1; 
 335 1; 343 0; 344 0; 345 0; 346 1; 
 347 0; 350 1; 351 1; 352 9; 353 3; 
 354 1; 359 0; 360 0; 361 0; 377 0; 
 389 0; 394 0; 440 0; 454 0; 458 0; 
 479 0; 490 0; 496 0; 527 0; 528 0; 
 530 0; 532 0; 538 0; 553 0; 554 0; 
 558 0; 577 0; 580 0; 593 0; 596 0; 

Name: M000262_A252008-101-xxx_NA_903436,31_TRUE_MDN35_FAME_Homoserine lactone, N-tetradecanoyl- (1TMS)
Synon: MST N: Homoserine lactone, N-tetradecanoyl- (1TMS)
Synon: RI: 903436,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A252008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A252008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000262_DL-_correct
Synon: METB N: B000553
Synon: METB N: Bicyclo[2.2.1]hept-5-ene-2-carboxaldehyde
Synon: METB N: Homoserine lactone, N-tetradecanoyl-
Synon: METB N: N-Myristoyl-DL-homoserine lactone
Synon: METB N: N-Tetradecanoyl-DL-homoserine lactone
Synon: METB CAS: 98206-80-5
Synon: METB MAPMAN: N-Tetradecanoyl-homoserine lactone
Synon: METB InChI: InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h16H,2-15H2,1H3,(H,19,20)
Synon: METB InChIKey: ZQAYHOXXVBVXPZ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d8e7924c-53a8-440f-9b6e-a8c2b01ee422.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H41NO3Si
MW: 383,641
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2197
Num Peaks: 183
 70 38; 71 48; 72 56; 76 25; 77 29; 
 78 4; 79 33; 80 38; 81 72; 82 37; 
 83 180; 84 38; 85 180; 86 43; 87 13; 
 88 4; 89 8; 91 12; 92 2; 93 20; 
 94 40; 95 50; 96 23; 97 90; 98 45; 
 99 22; 100 71; 101 34; 102 29; 103 118; 
 104 13; 105 10; 106 3; 107 9; 108 13; 
 109 18; 110 14; 111 16; 112 61; 113 17; 
 114 28; 115 31; 116 198; 117 28; 118 11; 
 119 2; 120 3; 121 6; 122 10; 123 8; 
 124 9; 125 1000; 126 85; 127 15; 128 47; 
 129 65; 130 229; 131 47; 132 13; 133 2; 
 134 2; 135 3; 136 5; 137 4; 138 165; 
 139 44; 140 22; 141 12; 142 34; 143 40; 
 144 64; 145 10; 146 52; 150 4; 151 5; 
 152 71; 153 11; 154 29; 155 14; 156 179; 
 157 90; 158 48; 159 11; 160 4; 162 2; 
 164 5; 165 2; 166 16; 167 13; 168 18; 
 169 11; 170 88; 171 56; 172 187; 173 198; 
 174 31; 175 9; 176 2; 177 1; 178 3; 
 179 1; 180 20; 181 11; 182 7; 183 4; 
 184 76; 185 16; 186 6; 187 5; 188 1; 
 192 1; 194 11; 195 4; 196 3; 197 5; 
 198 16; 199 10; 200 23; 201 5; 202 2; 
 208 9; 209 2; 210 3; 211 2; 212 13; 
 213 4; 214 6; 215 680; 216 106; 217 33; 
 218 3; 222 6; 224 2; 226 7; 227 1; 
 228 144; 229 28; 230 8; 231 1; 234 1; 
 236 5; 237 1; 238 1; 240 4; 242 20; 
 243 5; 244 1; 246 0; 249 0; 250 5; 
 251 1; 254 3; 256 3; 257 3; 264 3; 
 265 1; 268 2; 270 6; 271 2; 277 0; 
 278 1; 280 2; 282 2; 283 6; 284 6; 
 285 2; 292 2; 293 1; 294 1; 298 3; 
 310 2; 312 2; 324 2; 325 1; 326 2; 
 340 4; 341 2; 342 1; 363 0; 368 15; 
 369 6; 383 7; 384 3; 

Name: M000000_A252010-101-xxx_NA_879432,06_PRED_MDN35_FAME_14|0_8|0_Mycolic_acid_1MeO
Synon: MST N: 14|0_8|0_Mycolic_acid_1MeO
Synon: RI: 879432,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A252010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A252010-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/30f975c8-c945-4b65-aa76-649590ffb1b2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2198
Num Peaks: 15
 89 246; 103 148; 133 193; 146 60; 159 253; 
 160 49; 243 116; 257 1000; 258 510; 259 118; 
 271 75; 287 211; 288 47; 427 336; 428 105; 

Name: M000870_A253006-101-xxx_NA_886063,88_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 886063,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A253006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A253006-101-xxx_
Synon: MST SEL MASS: 221|295|341|369|207
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f73c78b6-6873-47c9-8466-d5641b804bc3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2200
Num Peaks: 130
 72 7; 76 2; 78 2; 84 2; 85 9; 
 87 19; 88 2; 89 2; 94 2; 96 2; 
 102 2; 103 19; 115 5; 117 24; 118 5; 
 119 5; 120 2; 129 2; 130 2; 131 38; 
 132 5; 133 45; 134 5; 145 26; 146 5; 
 150 7; 151 2; 161 2; 163 2; 177 5; 
 178 2; 179 2; 189 5; 191 28; 192 7; 
 193 9; 204 2; 205 35; 206 12; 207 313; 
 208 66; 209 38; 210 2; 217 2; 219 5; 
 220 2; 221 1000; 222 235; 223 127; 224 21; 
 225 7; 235 2; 239 2; 249 9; 250 5; 
 251 7; 252 5; 263 2; 265 33; 266 9; 
 267 54; 268 12; 269 7; 279 21; 280 9; 
 281 207; 282 59; 283 33; 284 7; 285 5; 
 294 5; 295 372; 296 115; 297 66; 298 14; 
 299 2; 300 2; 317 2; 323 2; 324 2; 
 325 19; 326 9; 327 21; 328 7; 329 5; 
 339 9; 340 5; 341 49; 342 16; 343 9; 
 344 5; 353 2; 354 5; 355 64; 356 24; 
 357 14; 358 5; 359 2; 368 7; 369 186; 
 370 78; 371 45; 372 14; 373 2; 374 2; 
 375 2; 390 2; 399 7; 401 14; 402 7; 
 403 5; 415 7; 416 5; 417 2; 419 2; 
 428 2; 429 12; 430 7; 431 2; 442 2; 
 443 9; 444 7; 445 2; 461 5; 471 2; 
 487 2; 503 2; 505 2; 529 2; 558 2; 

Name: M000777_A253007-101-xxx_NA_855563,75_TRUE_MDN35_FAME_Saccharopine (5TMS)
Synon: MST N: Saccharopine (5TMS)
Synon: RI: 855563,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A253007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A253007-101-xxx_
Synon: MST SEL MASS: 156|240|339|429|98
Synon: METB: M000777_DL-_correct
Synon: METB N: L-saccharopine
Synon: METB N: L-Saccharopine
Synon: METB N: Lysine, N6-(1,3-dicarboxypropyl)-
Synon: METB N: Saccharopine
Synon: METB InChI: InChI=1S/C12H21NO6/c13-9(12(18)19)5-3-1-2-4-8(11(16)17)6-7-10(14)15/h8-9H,1-7,13H2,(H,14,15)(H,16,17)(H,18,19)
Synon: METB InChIKey: PKJZKKVSLZJONE-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Dipeptide)
Synon: METB: M000777_L-_preferred
Synon: METB N: L-saccharopine
Synon: METB N: L-Saccharopine
Synon: METB N: Lysine, N6-(1,3-dicarboxypropyl)-
Synon: METB N: Saccharopine
Synon: METB CAS: 997-68-2
Synon: METB KEGG: C00449
Synon: METB InChI: InChI=1S/C12H21NO6/c13-9(12(18)19)5-3-1-2-4-8(11(16)17)6-7-10(14)15/h8-9H,1-7,13H2,(H,14,15)(H,16,17)(H,18,19)/t8-,9+/m1/s1
Synon: METB InChIKey: PKJZKKVSLZJONE-BDAKNGLRSA-N
Synon: METB CLASS: Acid (Dipeptide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8a1f487f-d2a7-4ac1-91f9-62852cda988d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H61NO6Si5
MW: 636,204
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2201
Num Peaks: 285
 70 368; 71 59; 76 105; 77 91; 80 88; 
 81 43; 82 311; 83 91; 84 965; 85 193; 
 86 137; 87 57; 88 54; 89 35; 90 18; 
 91 17; 92 17; 93 31; 94 211; 95 75; 
 96 234; 97 63; 98 770; 99 110; 100 600; 
 101 133; 102 297; 103 298; 104 41; 105 37; 
 106 47; 107 14; 108 43; 109 20; 110 84; 
 111 25; 112 85; 113 64; 114 147; 115 171; 
 116 179; 117 155; 118 73; 119 45; 120 131; 
 121 23; 122 271; 123 40; 124 102; 125 21; 
 126 94; 127 29; 128 578; 129 599; 130 270; 
 131 242; 132 250; 133 318; 134 86; 135 82; 
 136 66; 137 20; 138 47; 139 17; 140 138; 
 141 41; 142 371; 143 111; 144 92; 145 27; 
 146 67; 150 97; 151 27; 152 45; 153 17; 
 154 240; 155 193; 156 1000; 157 189; 158 136; 
 159 175; 160 67; 161 26; 162 14; 163 26; 
 164 10; 165 15; 166 42; 167 47; 168 193; 
 169 104; 170 134; 171 46; 172 85; 173 28; 
 174 57; 175 18; 176 22; 177 98; 178 22; 
 179 9; 180 23; 181 28; 182 66; 183 25; 
 184 309; 185 69; 186 104; 187 24; 188 251; 
 189 60; 190 48; 191 549; 192 114; 193 62; 
 194 23; 195 23; 196 36; 197 20; 198 29; 
 199 11; 200 280; 201 163; 202 78; 203 45; 
 204 57; 205 44; 206 23; 207 36; 208 204; 
 209 44; 210 29; 211 22; 212 57; 213 15; 
 214 73; 215 22; 216 50; 217 110; 218 123; 
 219 71; 220 25; 221 74; 222 76; 223 30; 
 224 31; 225 25; 226 33; 227 9; 228 37; 
 229 16; 230 156; 231 54; 232 44; 233 14; 
 234 9; 236 6; 237 5; 238 14; 239 55; 
 240 468; 241 101; 242 61; 243 17; 244 56; 
 245 19; 246 82; 247 32; 248 13; 249 32; 
 250 75; 251 16; 252 13; 253 7; 254 22; 
 255 13; 256 46; 257 19; 258 97; 259 27; 
 260 132; 261 26; 262 12; 265 7; 267 97; 
 268 25; 269 11; 270 13; 271 27; 272 227; 
 273 57; 274 150; 275 38; 276 17; 277 6; 
 278 8; 284 14; 285 13; 286 122; 287 30; 
 288 18; 289 6; 291 7; 292 16; 296 10; 
 297 10; 300 16; 301 8; 302 8; 304 9; 
 305 4; 311 19; 312 17; 313 12; 314 37; 
 315 18; 316 7; 317 6; 318 9; 327 4; 
 328 9; 329 28; 330 29; 331 13; 333 4; 
 339 189; 340 182; 341 55; 342 21; 343 7; 
 344 6; 346 39; 347 14; 348 14; 355 6; 
 356 9; 357 497; 358 156; 359 64; 360 21; 
 361 11; 362 7; 365 4; 369 11; 370 4; 
 375 6; 376 58; 377 16; 378 10; 387 15; 
 388 8; 401 10; 402 11; 404 7; 413 8; 
 428 21; 429 211; 430 89; 431 64; 432 35; 
 433 27; 441 9; 457 6; 459 21; 460 10; 
 474 15; 475 8; 476 7; 477 14; 478 13; 
 492 14; 493 15; 494 8; 503 6; 521 194; 
 522 83; 523 27; 524 7; 532 18; 533 11; 
 547 42; 548 32; 549 18; 550 8; 565 1; 

Name: M001081_A253008-101-xxx_NA_911053,88_TRUE_MDN35_FAME_Melatonin, 6-hydroxy- (3TMS)
Synon: MST N: Melatonin, 6-hydroxy- (3TMS)
Synon: RI: 911053,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A253008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A253008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001081_NA_correct
Synon: METB N: 3-(N-Acetylaminoethyl)-6-hydroxy-5-methoxyindole
Synon: METB N: 6-Hydroxymelatonin
Synon: METB N: Melatonin, 6-hydroxy-
Synon: METB N: N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)-ethyl]-acetamide
Synon: METB CAS: 2208-41-5
Synon: METB KEGG: C05643
Synon: METB InChI: InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)
Synon: METB InChIKey: OMYMRCXOJJZYKE-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d58bf261-e1ed-4b7b-8435-1d9ae9abf435.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H40N2O3Si3
MW: 464,822
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2202
Num Peaks: 395
 70 23; 71 15; 72 51; 76 35; 77 51; 
 78 10; 79 21; 80 6; 81 3; 82 2; 
 83 13; 84 15; 85 9; 86 44; 87 15; 
 88 13; 89 37; 90 7; 91 11; 92 3; 
 93 7; 94 4; 95 9; 96 2; 97 2; 
 98 5; 99 8; 100 22; 101 20; 102 398; 
 103 59; 104 23; 105 10; 106 3; 107 5; 
 108 4; 109 5; 110 1; 111 1; 112 1; 
 113 6; 114 15; 115 34; 116 25; 117 18; 
 118 5; 119 11; 120 4; 121 5; 122 2; 
 123 2; 124 1; 125 1; 126 2; 127 9; 
 128 20; 129 40; 130 18; 131 25; 132 8; 
 133 24; 134 6; 135 8; 136 4; 137 2; 
 138 1; 139 1; 140 5; 141 7; 142 21; 
 143 14; 144 135; 145 27; 146 13; 150 2; 
 151 2; 152 1; 153 2; 154 8; 155 5; 
 156 20; 157 7; 158 8; 159 9; 160 20; 
 161 9; 162 4; 163 3; 164 1; 165 1; 
 166 1; 167 3; 168 4; 169 5; 170 11; 
 171 6; 172 10; 173 16; 174 14; 175 11; 
 176 5; 177 4; 178 2; 179 3; 180 1; 
 181 1; 182 3; 183 2; 184 7; 185 6; 
 186 20; 187 43; 188 23; 189 10; 190 8; 
 191 5; 192 2; 193 3; 194 2; 195 2; 
 196 2; 197 2; 198 6; 199 6; 200 20; 
 201 25; 202 67; 203 32; 204 14; 205 10; 
 206 5; 207 3; 208 2; 209 2; 210 10; 
 211 3; 212 6; 213 4; 214 11; 215 10; 
 216 28; 217 342; 218 95; 219 28; 220 7; 
 221 3; 222 2; 223 1; 224 1; 225 2; 
 226 3; 227 2; 228 8; 229 7; 230 36; 
 231 88; 232 37; 233 17; 234 6; 235 3; 
 236 1; 237 1; 238 1; 239 0; 240 1; 
 241 1; 242 4; 243 5; 244 15; 245 8; 
 246 12; 247 8; 248 17; 249 5; 250 2; 
 251 1; 252 1; 253 1; 254 1; 255 1; 
 256 3; 257 3; 258 8; 259 5; 260 18; 
 261 11; 262 9; 263 5; 264 2; 265 1; 
 266 1; 267 1; 268 1; 269 2; 270 4; 
 271 5; 272 7; 273 5; 274 10; 275 7; 
 276 5; 277 5; 278 3; 279 1; 280 1; 
 281 1; 282 1; 283 1; 284 1; 285 2; 
 286 5; 287 5; 288 27; 289 14; 290 82; 
 291 33; 292 13; 293 4; 294 1; 295 1; 
 296 1; 297 1; 298 1; 299 1; 300 2; 
 301 7; 302 20; 303 55; 304 40; 305 22; 
 306 10; 307 5; 308 2; 309 1; 310 1; 
 311 1; 312 1; 313 1; 314 1; 315 1; 
 316 4; 317 7; 318 15; 319 28; 320 1000; 
 321 307; 322 122; 323 25; 324 6; 325 2; 
 326 1; 327 1; 328 1; 329 1; 330 1; 
 331 2; 332 24; 333 215; 334 99; 335 37; 
 336 10; 337 2; 338 1; 339 0; 340 0; 
 341 1; 342 1; 343 2; 344 2; 345 2; 
 346 2; 347 1; 348 2; 349 2; 350 1; 
 351 0; 355 0; 356 0; 357 1; 358 1; 
 359 1; 360 1; 361 1; 362 1; 363 0; 
 364 0; 371 0; 372 0; 373 2; 374 2; 
 375 2; 376 2; 377 1; 378 1; 379 1; 
 380 0; 382 0; 383 0; 384 0; 385 0; 
 386 0; 387 0; 388 0; 389 1; 390 2; 
 391 5; 392 6; 393 3; 394 1; 395 0; 
 396 0; 397 0; 398 0; 399 0; 400 0; 
 401 0; 402 0; 403 0; 404 1; 405 1; 
 406 2; 407 1; 408 2; 409 1; 410 1; 
 411 0; 412 0; 413 0; 414 0; 415 0; 
 416 0; 417 0; 418 0; 419 1; 420 1; 
 421 1; 422 1; 423 0; 424 0; 425 0; 
 426 0; 427 0; 428 0; 431 0; 432 0; 
 433 1; 434 5; 435 4; 436 2; 437 1; 
 438 0; 439 0; 440 0; 442 0; 445 0; 
 447 0; 448 2; 449 21; 450 11; 451 5; 
 452 1; 453 0; 457 0; 458 0; 459 0; 
 461 0; 462 1; 463 8; 464 77; 465 41; 
 466 18; 467 5; 468 1; 469 0; 470 0; 
 472 0; 473 0; 474 0; 488 0; 491 0; 
 492 0; 493 0; 494 0; 495 0; 496 0; 
 509 0; 510 0; 511 0; 517 0; 530 0; 
 531 0; 532 0; 534 0; 554 0; 572 0; 

Name: M000841_A253009-101-xxx_NA_869445,62_TRUE_MDN35_FAME_Homocystine (4TMS)
Synon: MST N: Homocystine (4TMS)
Synon: RI: 869445,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A253009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A253009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000841_L-_preferred
Synon: METB N: 4,4'-disulfanediylbis(2-aminobutanoic acid)
Synon: METB N: 4,4'-dithiobis(2-aminobutyric acid)
Synon: METB N: 69382
Synon: METB N: Butanoic acid, 4,4´-dithiobis[2-amino- (9CI)
Synon: METB N: Butanoic acid, 4,4´-dithiobis[2-amino-, (2R,2´R)- (9CI)
Synon: METB N: Butanoic acid, 4,4´-dithiobis[2-amino-, (2S,2´S)- (9CI)
Synon: METB N: homocystine
Synon: METB N: Homocystine
Synon: METB N: Homocystine, DL-
Synon: METB N: Homocystine, L-
Synon: METB N: L-Homocystine
Synon: METB CAS: 626-72-2
Synon: METB KEGG: C01817
Synon: METB InChI: InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
Synon: METB InChIKey: ZTVZLYBCZNMWCF-WDSKDSINSA-N
Synon: METB CLASS: Acid (Amino)
Synon: METB: M000841_DL-_correct
Synon: METB N: 4,4'-disulfanediylbis(2-aminobutanoic acid)
Synon: METB N: 4,4'-dithiobis(2-aminobutyric acid)
Synon: METB N: 69382
Synon: METB N: Butanoic acid, 4,4´-dithiobis[2-amino- (9CI)
Synon: METB N: Butanoic acid, 4,4´-dithiobis[2-amino-, (2R,2´R)- (9CI)
Synon: METB N: Butanoic acid, 4,4´-dithiobis[2-amino-, (2S,2´S)- (9CI)
Synon: METB N: homocystine
Synon: METB N: Homocystine
Synon: METB N: Homocystine, DL-
Synon: METB N: Homocystine, L-
Synon: METB N: L-Homocystine
Synon: METB CAS: 462-10-2
Synon: METB KEGG: C01817
Synon: METB InChI: InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)
Synon: METB InChIKey: ZTVZLYBCZNMWCF-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Amino)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/86acbe56-ed85-4006-b0b0-6b27419a4123.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H48N2O4S2Si4
MW: 557,081
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2203
Num Peaks: 312
 70 12; 71 7; 72 29; 76 14; 77 16; 
 78 1; 79 1; 80 0; 81 0; 82 5; 
 83 4; 84 12; 85 10; 86 19; 87 12; 
 88 91; 89 9; 90 13; 91 19; 92 3; 
 93 3; 94 1; 95 1; 96 3; 97 3; 
 98 15; 99 5; 100 159; 101 23; 102 14; 
 103 33; 104 5; 105 20; 106 2; 107 2; 
 108 0; 109 0; 110 2; 111 1; 112 14; 
 113 3; 114 48; 115 26; 116 9; 117 14; 
 118 17; 119 21; 120 4; 121 2; 122 2; 
 123 1; 124 0; 125 0; 126 11; 127 3; 
 128 1000; 129 137; 130 58; 131 25; 132 31; 
 133 39; 134 8; 135 5; 136 1; 137 0; 
 138 0; 139 0; 140 1; 141 2; 142 2; 
 143 1; 144 6; 145 2; 146 15; 150 2; 
 151 1; 152 0; 153 0; 154 0; 155 0; 
 156 4; 157 2; 158 4; 159 3; 160 367; 
 161 84; 162 90; 163 14; 164 6; 165 2; 
 166 0; 167 0; 168 0; 169 0; 170 0; 
 171 0; 172 11; 173 3; 174 8; 175 2; 
 176 1; 177 1; 178 0; 179 1; 180 0; 
 181 0; 182 0; 183 0; 184 0; 185 0; 
 186 1; 187 1; 188 20; 189 4; 190 6; 
 191 3; 192 2; 193 1; 194 5; 195 1; 
 196 1; 197 0; 198 1; 199 0; 200 1; 
 201 0; 202 23; 203 7; 204 3; 205 2; 
 206 6; 207 1; 208 1; 209 0; 210 0; 
 211 0; 212 1; 213 1; 214 1; 215 0; 
 216 3; 217 1; 218 112; 219 27; 220 11; 
 221 3; 222 6; 223 3; 224 1; 225 0; 
 226 0; 227 0; 228 0; 229 1; 230 1; 
 231 1; 232 2; 233 1; 234 7; 235 2; 
 236 2; 237 1; 238 0; 239 0; 240 0; 
 241 0; 242 0; 243 0; 244 3; 245 1; 
 246 4; 247 1; 248 2; 249 1; 250 1; 
 251 0; 252 0; 253 0; 254 0; 255 0; 
 256 0; 258 0; 259 0; 260 1; 261 1; 
 262 3; 263 1; 264 1; 265 0; 266 0; 
 267 0; 268 0; 269 0; 270 0; 273 0; 
 274 2; 275 1; 276 1; 277 6; 278 214; 
 279 58; 280 32; 281 6; 282 2; 283 0; 
 284 0; 285 0; 286 0; 288 0; 289 0; 
 290 0; 291 5; 292 1; 293 1; 294 0; 
 295 0; 296 0; 297 0; 298 0; 299 0; 
 300 0; 301 0; 302 0; 303 0; 304 0; 
 308 1; 309 0; 310 0; 311 1; 312 20; 
 313 5; 314 4; 315 1; 316 0; 317 0; 
 318 0; 319 0; 327 0; 329 0; 330 0; 
 331 0; 332 0; 334 0; 335 0; 336 1; 
 337 0; 338 2; 339 1; 340 0; 341 0; 
 343 0; 347 0; 348 0; 349 0; 350 0; 
 351 2; 352 1; 353 0; 354 0; 359 0; 
 360 0; 364 0; 366 0; 377 0; 384 0; 
 385 0; 389 0; 392 0; 406 0; 409 0; 
 418 0; 427 0; 429 0; 430 0; 433 0; 
 437 0; 438 0; 439 1; 440 1; 441 0; 
 442 0; 443 0; 446 0; 458 0; 462 0; 
 464 0; 465 0; 467 0; 474 0; 477 0; 
 480 0; 484 0; 503 0; 504 0; 507 0; 
 528 0; 532 0; 533 0; 538 0; 541 0; 
 542 0; 554 0; 555 0; 556 1; 557 1; 
 558 0; 559 0; 570 0; 571 0; 578 0; 
 593 0; 594 0; 

Name: M001082_A253010-101-xxx_NA_881497,38_TRUE_MDN35_FAME_Piceatannol (4TMS) BP
Synon: MST N: Piceatannol (4TMS) BP
Synon: RI: 881497,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A253010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A253010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001082_NA_correct
Synon: METB N: (E)-4-[2-(3,5Dihydroxyphenyl)ethenyl]1,2-benzenediol
Synon: METB N: 3,3',4,5'- Tetrahydroxy- trans- stilbene
Synon: METB N: 3,3',4'5-Tetrahydroxystilbene
Synon: METB N: 3,5,3',4'-tetrahydroxystilbene
Synon: METB N: 3-hydroxyresveratol
Synon: METB N: 4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol
Synon: METB N: 4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,2-diol
Synon: METB N: piceatannol
Synon: METB N: Piceatannol
Synon: METB CAS: 10083-24-6
Synon: METB KEGG: C05901
Synon: METB InChI: InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+
Synon: METB InChIKey: CDRPUGZCRXZLFL-OWOJBTEDSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/162d9496-96eb-4e16-a51a-cf847d93bf87.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H44O4Si4
MW: 532,968
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2204
Num Peaks: 376
 70 19; 71 28; 72 62; 76 50; 77 56; 
 83 27; 84 10; 85 28; 86 8; 87 23; 
 89 17; 91 35; 92 6; 93 9; 94 2; 
 95 7; 99 25; 101 10; 102 9; 103 52; 
 104 10; 105 47; 111 8; 112 1; 113 9; 
 115 70; 116 9; 117 41; 118 7; 119 56; 
 120 8; 121 11; 122 2; 123 5; 127 11; 
 128 16; 129 34; 130 4; 131 120; 132 18; 
 133 291; 134 39; 135 49; 137 7; 139 12; 
 140 3; 141 15; 142 2; 143 16; 145 14; 
 146 3; 150 17; 151 26; 152 25; 153 15; 
 154 5; 155 11; 157 8; 158 1; 159 6; 
 160 3; 161 12; 162 7; 163 32; 164 15; 
 165 50; 166 13; 167 10; 169 6; 171 6; 
 172 2; 173 7; 175 12; 176 18; 177 34; 
 178 50; 179 107; 180 19; 181 15; 183 7; 
 184 3; 185 9; 186 10; 187 11; 188 6; 
 189 57; 190 25; 191 88; 192 24; 193 85; 
 194 17; 195 25; 196 4; 197 7; 198 2; 
 199 5; 200 4; 201 13; 202 25; 203 47; 
 204 16; 205 37; 206 9; 207 95; 208 22; 
 209 28; 210 9; 211 5; 215 10; 216 8; 
 217 14; 218 4; 219 24; 220 8; 221 21; 
 222 13; 223 38; 224 12; 225 11; 226 2; 
 229 8; 230 2; 231 6; 232 2; 233 17; 
 234 8; 235 24; 236 16; 237 32; 238 11; 
 239 14; 240 5; 241 6; 242 3; 243 6; 
 244 2; 245 5; 246 3; 247 21; 248 8; 
 249 20; 250 9; 251 24; 252 10; 253 49; 
 254 17; 255 8; 258 1; 259 5; 261 11; 
 262 4; 263 21; 264 12; 265 24; 266 20; 
 267 31; 268 9; 269 11; 270 4; 271 4; 
 273 4; 274 2; 275 3; 276 2; 277 19; 
 278 10; 279 36; 280 15; 281 28; 282 12; 
 283 13; 284 6; 285 5; 287 2; 288 2; 
 289 2; 290 2; 291 8; 292 4; 293 14; 
 294 8; 295 17; 296 8; 297 15; 298 6; 
 299 5; 300 2; 303 4; 304 1; 305 4; 
 306 2; 307 11; 308 6; 309 16; 310 9; 
 311 30; 312 11; 313 11; 314 4; 315 5; 
 316 3; 317 3; 319 2; 320 2; 321 12; 
 322 5; 323 25; 324 11; 325 16; 326 7; 
 327 11; 328 5; 331 3; 333 2; 335 4; 
 336 3; 337 13; 338 11; 339 37; 340 18; 
 341 27; 342 17; 343 8; 344 3; 346 2; 
 347 3; 349 2; 351 8; 352 4; 353 13; 
 354 24; 355 34; 356 12; 357 7; 358 3; 
 359 3; 360 0; 361 2; 362 1; 363 3; 
 365 5; 366 4; 367 12; 368 6; 369 12; 
 370 7; 371 6; 372 2; 373 1; 376 2; 
 377 3; 379 5; 380 3; 381 6; 382 4; 
 383 3; 384 4; 385 7; 386 4; 390 0; 
 395 11; 396 9; 397 9; 398 5; 399 7; 
 400 3; 401 12; 402 7; 403 2; 404 1; 
 405 1; 407 0; 408 2; 409 2; 411 16; 
 412 12; 413 12; 414 8; 415 4; 417 1; 
 418 0; 419 1; 423 2; 424 1; 425 3; 
 426 2; 427 14; 428 15; 429 65; 430 33; 
 431 23; 432 10; 433 4; 436 1; 439 2; 
 441 6; 442 19; 443 66; 444 59; 445 29; 
 446 12; 449 0; 457 3; 458 6; 459 23; 
 460 14; 462 2; 466 1; 469 1; 470 1; 
 473 1; 474 2; 475 2; 476 1; 478 1; 
 479 1; 480 2; 481 1; 483 1; 484 1; 
 486 1; 489 2; 490 2; 491 1; 492 1; 
 493 1; 495 1; 496 1; 497 1; 498 1; 
 499 1; 500 2; 501 1; 502 3; 503 3; 
 504 1; 505 3; 507 1; 508 1; 511 1; 
 515 2; 516 6; 517 32; 518 20; 519 11; 
 520 4; 521 1; 524 0; 526 0; 527 1; 
 528 5; 529 11; 530 50; 531 253; 532 1000; 
 533 636; 534 321; 535 117; 536 36; 537 12; 
 538 2; 539 1; 541 1; 542 0; 543 1; 
 544 1; 556 0; 559 1; 561 1; 562 1; 
 563 2; 580 1; 582 1; 584 0; 586 1; 
 600 1; 

Name: M000325_A253011-101-xxx_NA_943497,25_TRUE_MDN35_FAME_1-O-Benzoyl-beta-D-glucoside (4TMS)
Synon: MST N: 1-O-Benzoyl-beta-D-glucoside (4TMS)
Synon: RI: 943497,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A253011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A253011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000325_D-_correct
Synon: METB N: 1-O-Benzoyl-beta-D-glucoside
Synon: METB N: Benzoyl-beta-D-glucoside
Synon: METB N: beta-D-Glucopyranose, 1-benzoate (9CI)
Synon: METB KEGG: not found
Synon: METB MAPMAN: 1-O-Benzoyl-beta-glucoside
Synon: METB InChI: InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2
Synon: METB InChIKey: LVFCLUMIBMHAFL-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Glucoside)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fc13a9b3-746e-4ab1-a665-e1f9bbe00d00.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H48O7Si4
MW: 572,987
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2205
Num Peaks: 80
 72 21; 76 29; 77 360; 78 35; 81 19; 
 82 17; 83 11; 85 282; 86 18; 87 9; 
 88 4; 89 67; 90 6; 91 8; 95 8; 
 97 11; 98 301; 99 58; 100 8; 101 41; 
 102 1; 103 279; 104 31; 105 1000; 106 74; 
 111 23; 115 11; 116 13; 117 154; 118 20; 
 119 19; 122 9; 123 12; 124 10; 125 3; 
 126 4; 127 35; 128 8; 129 43; 130 6; 
 131 15; 135 1; 139 2; 140 13; 142 3; 
 143 12; 145 12; 146 4; 155 13; 156 9; 
 157 24; 158 10; 159 3; 165 6; 170 3; 
 171 5; 173 6; 175 3; 179 24; 182 1; 
 183 0; 184 5; 185 13; 188 1; 191 5; 
 200 6; 202 2; 207 1; 212 9; 213 5; 
 214 4; 215 5; 230 2; 231 25; 232 6; 
 237 12; 244 9; 245 5; 249 5; 274 0; 

Name: M000000_A254002-101-xxx_NA_884515,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 884515,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A254002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A254002-101-xxx_
Synon: MST SEL MASS: 219|335|231|361|204
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fe56113e-d23e-417b-80e4-aeb34861b844.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2206
Num Peaks: 147
 71 15; 72 37; 76 19; 77 41; 78 9; 
 83 7; 88 13; 89 41; 99 9; 101 187; 
 102 24; 103 315; 104 21; 106 24; 115 22; 
 116 138; 117 147; 118 15; 119 13; 129 280; 
 130 15; 131 187; 132 52; 133 112; 143 162; 
 144 22; 145 30; 150 17; 155 28; 156 9; 
 157 17; 158 7; 161 9; 163 32; 165 13; 
 169 37; 170 11; 174 9; 177 11; 178 9; 
 181 13; 184 7; 187 7; 189 84; 190 21; 
 191 200; 192 37; 193 21; 194 7; 202 9; 
 203 15; 204 1000; 205 272; 206 97; 207 28; 
 213 7; 216 13; 218 302; 219 985; 220 211; 
 221 116; 222 24; 223 11; 224 9; 229 11; 
 231 82; 235 9; 238 13; 239 13; 242 7; 
 243 11; 245 24; 246 11; 247 15; 248 9; 
 250 9; 263 9; 265 13; 271 13; 277 9; 
 281 7; 286 7; 291 13; 292 9; 293 9; 
 295 13; 303 11; 304 7; 307 15; 308 9; 
 316 7; 317 9; 318 7; 319 9; 321 11; 
 324 11; 325 11; 326 11; 330 9; 331 9; 
 333 7; 335 97; 336 34; 337 9; 339 7; 
 345 7; 351 7; 356 9; 357 7; 359 7; 
 360 15; 361 121; 362 50; 363 17; 382 9; 
 383 7; 391 9; 392 7; 397 7; 404 7; 
 409 7; 410 7; 421 26; 422 7; 434 9; 
 435 9; 441 7; 445 11; 446 7; 457 9; 
 461 7; 462 7; 470 7; 472 9; 473 9; 
 474 7; 488 7; 498 7; 502 9; 507 9; 
 511 7; 523 7; 526 9; 527 9; 535 9; 
 540 7; 545 7; 

Name: M000000_A254003-101-xxx_NA_883515,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 883515,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A254003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A254003-101-xxx_
Synon: MST SEL MASS: 259|349|217|117|160
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3ab66a65-d854-479f-a865-880ae92ac565.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2207
Num Peaks: 247
 72 70; 77 16; 78 51; 79 51; 82 93; 
 84 39; 86 19; 87 27; 89 191; 90 27; 
 91 16; 95 23; 96 19; 97 132; 98 43; 
 100 109; 101 167; 103 432; 104 58; 105 82; 
 107 16; 108 23; 113 16; 114 47; 115 105; 
 117 1000; 118 105; 119 43; 121 19; 127 23; 
 128 27; 129 249; 130 23; 131 101; 132 47; 
 133 152; 134 19; 136 19; 139 16; 140 27; 
 141 31; 142 23; 143 89; 144 19; 145 58; 
 146 35; 150 23; 151 19; 152 19; 153 31; 
 155 31; 156 16; 157 62; 158 23; 160 226; 
 161 175; 162 39; 163 27; 164 23; 165 51; 
 168 16; 169 128; 170 16; 171 16; 174 19; 
 175 27; 176 23; 177 16; 179 27; 180 27; 
 182 19; 183 16; 184 19; 185 16; 186 23; 
 187 16; 188 19; 189 27; 191 27; 193 16; 
 200 23; 201 47; 203 47; 204 101; 205 82; 
 206 27; 209 74; 210 31; 211 27; 212 27; 
 215 43; 216 47; 217 323; 218 93; 221 39; 
 222 19; 223 19; 224 16; 227 16; 228 23; 
 229 35; 231 54; 232 47; 233 66; 234 23; 
 236 19; 242 16; 243 66; 244 93; 245 31; 
 246 35; 247 19; 248 16; 250 23; 255 16; 
 257 19; 258 35; 259 755; 260 206; 261 101; 
 262 19; 265 35; 266 19; 268 23; 270 16; 
 271 66; 272 27; 275 16; 276 31; 277 43; 
 278 16; 279 16; 280 16; 282 16; 283 19; 
 285 23; 286 27; 290 27; 291 16; 292 16; 
 293 16; 295 23; 298 19; 300 19; 302 43; 
 305 19; 307 19; 315 16; 316 16; 317 19; 
 318 23; 320 16; 321 16; 322 16; 328 16; 
 330 16; 331 23; 336 16; 339 19; 340 27; 
 348 16; 349 198; 350 89; 351 35; 353 19; 
 355 19; 357 16; 358 23; 365 19; 370 23; 
 376 19; 377 16; 378 19; 379 23; 381 16; 
 389 23; 390 16; 391 19; 392 23; 393 16; 
 394 19; 395 23; 398 16; 399 16; 400 19; 
 401 23; 403 19; 405 23; 406 19; 413 16; 
 415 16; 416 19; 422 16; 423 16; 425 23; 
 427 19; 428 16; 429 23; 430 23; 431 23; 
 440 16; 443 23; 444 16; 448 19; 449 16; 
 452 16; 455 16; 458 16; 459 16; 460 19; 
 461 23; 463 19; 465 16; 467 27; 474 16; 
 475 19; 476 16; 477 16; 478 27; 479 16; 
 486 35; 490 19; 491 16; 493 23; 500 16; 
 501 16; 508 16; 509 47; 510 27; 511 19; 
 512 19; 513 16; 515 19; 518 19; 519 19; 
 523 19; 524 16; 530 16; 531 16; 533 19; 
 534 16; 535 16; 536 16; 541 16; 544 27; 
 547 19; 548 16; 

Name: M000702_A254005-101-xxx_NA_890291,06_PRED_MDN35_FAME_Docosanoic acid methyl ester (FAME MIX)
Synon: MST N: Docosanoic acid methyl ester (FAME MIX)
Synon: RI: 890291,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A254005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A254005-101-xxx_
Synon: MST SEL MASS: 354|311|74|87|143
Synon: METB: M000702_n-_preferred
Synon: METB N: Behenic acid methyl ester
Synon: METB N: Docosanoic acid methyl ester
Synon: METB N: Docosanoic acid methyl ester (FAME MIX)
Synon: METB N: Docosanoic acid methyl ester, n-
Synon: METB InChI: InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3
Synon: METB InChIKey: QSQLTHHMFHEFIY-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c444918b-abde-4650-8507-da7e3aac54eb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H46O2
MW: 354,611
CAS#: 929-77-1
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2208
Num Peaks: 138
 70 56; 71 163; 72 13; 76 21; 77 8; 
 78 3; 79 21; 80 6; 81 58; 82 22; 
 83 162; 84 54; 85 66; 86 10; 87 1000; 
 88 81; 89 5; 91 4; 92 2; 93 15; 
 94 4; 95 38; 96 15; 97 109; 98 43; 
 99 15; 100 7; 101 99; 102 10; 103 2; 
 107 11; 108 2; 109 19; 110 7; 111 40; 
 112 8; 113 8; 114 1; 115 29; 116 13; 
 117 2; 120 1; 121 12; 122 1; 123 9; 
 124 2; 125 18; 126 2; 127 7; 128 2; 
 129 67; 130 19; 135 10; 136 1; 137 4; 
 138 2; 139 8; 140 2; 141 2; 142 4; 
 143 174; 144 19; 145 2; 146 1; 150 2; 
 151 1; 153 4; 155 0; 156 1; 157 25; 
 158 4; 159 0; 163 2; 165 3; 166 0; 
 167 8; 168 1; 171 11; 172 3; 177 1; 
 179 0; 180 1; 181 1; 185 26; 186 5; 
 191 1; 195 1; 197 1; 199 44; 200 7; 
 201 0; 202 1; 205 1; 213 14; 214 2; 
 215 1; 219 1; 223 1; 227 7; 228 1; 
 241 11; 242 3; 243 1; 247 0; 254 2; 
 255 28; 256 5; 257 1; 265 1; 268 1; 
 269 11; 270 2; 279 0; 283 4; 284 0; 
 285 1; 297 7; 298 2; 299 0; 306 1; 
 308 1; 310 3; 311 36; 312 10; 313 1; 
 322 1; 323 8; 324 2; 325 6; 326 2; 
 353 5; 354 41; 355 13; 356 2; 374 0; 
 376 0; 378 0; 510 0; 

Name: M000000_A254006-101-xxx_NA_885073,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 885073,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A254006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A254006-101-xxx_
Synon: MST SEL MASS: 176|233|361|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f136090d-b6af-4166-9fa7-eed8d98ccaba.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2209
Num Peaks: 199
 70 8; 71 12; 76 32; 79 16; 80 12; 
 81 48; 83 4; 84 12; 85 36; 87 32; 
 88 20; 89 20; 90 8; 95 8; 97 20; 
 99 32; 100 4; 101 64; 102 24; 103 460; 
 104 28; 105 20; 108 8; 109 16; 110 4; 
 111 4; 112 8; 113 28; 114 4; 115 36; 
 116 20; 117 228; 118 12; 119 80; 120 8; 
 125 12; 127 8; 128 4; 129 400; 130 68; 
 131 124; 132 40; 133 208; 134 16; 135 60; 
 138 4; 140 4; 141 16; 142 8; 143 64; 
 144 12; 145 16; 150 20; 152 4; 153 8; 
 154 8; 155 52; 156 20; 157 40; 158 24; 
 159 12; 160 8; 161 16; 162 4; 163 24; 
 164 12; 169 288; 170 56; 171 28; 172 8; 
 173 16; 174 4; 175 4; 176 340; 177 60; 
 178 28; 182 4; 183 16; 184 8; 187 8; 
 189 108; 190 32; 191 216; 192 108; 193 16; 
 200 4; 202 8; 203 44; 204 548; 205 172; 
 206 24; 207 208; 211 4; 215 12; 216 4; 
 217 768; 218 232; 219 100; 220 132; 221 72; 
 223 16; 229 64; 230 28; 231 48; 232 24; 
 233 84; 234 28; 235 8; 239 4; 243 228; 
 244 52; 245 48; 246 24; 247 16; 248 4; 
 250 20; 252 4; 253 8; 255 8; 256 12; 
 257 12; 259 16; 260 4; 264 20; 265 16; 
 266 12; 268 8; 271 192; 272 36; 273 16; 
 274 4; 275 4; 276 4; 277 4; 280 8; 
 282 4; 283 8; 287 4; 289 4; 291 24; 
 293 8; 294 12; 296 4; 299 4; 301 4; 
 303 4; 304 16; 305 48; 306 52; 307 16; 
 308 8; 310 4; 316 4; 317 12; 318 12; 
 319 76; 320 28; 321 12; 322 4; 323 4; 
 327 4; 328 4; 331 64; 332 24; 333 16; 
 334 12; 336 4; 339 4; 343 4; 345 4; 
 346 16; 347 8; 359 4; 361 1000; 362 308; 
 363 148; 364 32; 365 4; 367 4; 374 24; 
 377 4; 379 4; 380 8; 387 4; 389 4; 
 391 4; 393 8; 401 4; 415 4; 417 4; 
 422 4; 435 8; 436 4; 450 4; 451 4; 
 464 8; 465 4; 466 4; 489 4; 

Name: M000000_A254007-101-xxx_NA_886438,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 886438,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A254007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A254007-101-xxx_
Synon: MST SEL MASS: 209|225|240|361|587
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6fe139e6-58d4-4d2a-88cb-54e71b1f332a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2210
Num Peaks: 214
 70 6; 71 18; 76 15; 77 20; 78 15; 
 79 12; 80 3; 81 26; 82 3; 83 6; 
 85 15; 87 15; 88 3; 89 117; 90 20; 
 91 35; 92 9; 93 6; 94 3; 95 3; 
 97 6; 98 3; 99 15; 101 38; 103 395; 
 104 38; 105 32; 106 3; 107 88; 108 20; 
 109 18; 111 9; 113 18; 114 6; 115 18; 
 116 26; 117 137; 118 15; 119 29; 120 15; 
 121 67; 122 12; 123 3; 124 3; 125 3; 
 127 12; 129 363; 130 44; 131 108; 132 9; 
 133 196; 134 35; 135 38; 136 99; 137 272; 
 138 23; 139 15; 140 3; 141 12; 142 9; 
 143 47; 144 6; 145 18; 146 6; 150 12; 
 151 15; 152 3; 153 12; 154 3; 155 50; 
 156 3; 157 67; 158 9; 159 29; 160 3; 
 161 32; 162 6; 163 26; 164 3; 165 53; 
 166 12; 167 15; 169 310; 170 47; 171 26; 
 172 3; 173 9; 175 20; 177 15; 178 3; 
 179 38; 180 6; 181 12; 183 18; 184 3; 
 185 9; 187 9; 189 70; 190 12; 191 152; 
 192 26; 193 20; 194 3; 195 18; 196 3; 
 197 3; 199 12; 200 3; 201 9; 202 3; 
 203 38; 204 132; 205 111; 206 26; 207 29; 
 208 3; 209 327; 210 56; 211 18; 212 3; 
 213 3; 215 12; 217 561; 218 117; 219 61; 
 220 9; 221 18; 222 3; 223 3; 225 61; 
 226 9; 227 15; 228 3; 229 67; 230 23; 
 231 50; 232 15; 233 18; 234 3; 235 3; 
 237 3; 239 3; 240 173; 241 53; 242 12; 
 243 240; 244 53; 245 58; 246 12; 247 23; 
 248 6; 249 3; 255 6; 256 3; 257 15; 
 258 3; 259 15; 260 3; 261 3; 263 3; 
 265 6; 271 216; 272 50; 273 26; 274 3; 
 275 3; 277 3; 278 3; 279 3; 283 9; 
 284 3; 287 9; 288 3; 289 3; 291 12; 
 292 3; 293 3; 301 3; 303 9; 304 3; 
 305 23; 306 6; 307 6; 317 12; 318 6; 
 319 82; 320 23; 321 15; 322 3; 331 61; 
 332 18; 333 15; 334 3; 335 6; 336 3; 
 345 12; 346 3; 347 3; 361 1000; 362 298; 
 363 146; 364 32; 365 6; 366 3; 377 20; 
 378 6; 379 3; 407 3; 435 3; 436 3; 
 450 12; 451 6; 452 3; 587 3; 

Name: M000316_A254008-101-xxx_NA_851643,56_TRUE_MDN35_FAME_Salicin (5TMS)
Synon: MST N: Salicin (5TMS)
Synon: RI: 851643,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A254008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A254008-101-xxx_
Synon: MST SEL MASS: 268|179|253|361|217
Synon: METB: M000316_DL-, beta-_correct
Synon: METB N: 2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
Synon: METB N: 2-(Hydroxymethyl)phenyl-beta-glucopyranoside
Synon: METB N: 2-Hydroxymethyl-6-(2-hydroxymethyl-phenoxy)-tetrahydro-pyran-3,4,5-triol
Synon: METB N: Salicin
Synon: METB KEGG: C01451
Synon: METB MAPMAN: Salicin
Synon: METB InChI: InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2
Synon: METB InChIKey: NGFMICBWJRZIBI-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Glucoside)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ef3b5a7e-2cd4-4881-b09d-8ceb955c59ba.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H56O7Si5
MW: 633,157
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2211
Num Peaks: 299
 70 16; 71 21; 72 102; 76 46; 77 75; 
 78 44; 79 18; 80 6; 81 94; 82 14; 
 83 29; 84 11; 85 37; 86 6; 87 34; 
 88 12; 89 95; 90 13; 91 61; 92 7; 
 93 9; 95 13; 96 5; 97 17; 98 6; 
 99 34; 100 8; 101 102; 102 31; 103 776; 
 104 87; 105 67; 106 80; 107 40; 108 7; 
 109 50; 110 6; 111 32; 112 6; 113 39; 
 114 10; 115 50; 116 46; 117 279; 118 39; 
 119 68; 120 8; 121 14; 122 6; 124 2; 
 125 6; 127 25; 128 9; 129 662; 130 75; 
 131 194; 132 35; 133 277; 134 41; 135 82; 
 136 10; 137 12; 138 2; 139 25; 140 6; 
 141 20; 142 14; 143 93; 144 16; 145 46; 
 146 7; 150 25; 151 50; 152 8; 153 32; 
 154 9; 155 114; 156 20; 157 114; 158 15; 
 159 22; 160 6; 161 72; 162 12; 163 61; 
 164 15; 165 60; 166 9; 167 10; 168 7; 
 169 639; 170 87; 171 50; 172 8; 173 17; 
 174 5; 175 21; 176 5; 177 37; 178 9; 
 179 310; 180 72; 181 46; 182 9; 183 39; 
 184 6; 185 10; 186 4; 187 7; 188 4; 
 189 130; 190 31; 191 256; 192 46; 193 31; 
 194 6; 195 20; 196 10; 197 6; 198 4; 
 199 14; 200 3; 201 14; 202 5; 203 56; 
 204 139; 205 141; 206 38; 207 35; 208 8; 
 209 32; 210 8; 211 7; 213 3; 215 18; 
 216 6; 217 688; 218 147; 219 86; 220 17; 
 221 35; 222 8; 223 14; 224 5; 225 13; 
 226 5; 227 21; 228 6; 229 92; 230 31; 
 231 91; 232 32; 233 24; 234 6; 235 10; 
 236 4; 237 23; 238 9; 239 9; 240 3; 
 241 32; 242 8; 243 316; 244 80; 245 88; 
 246 19; 247 22; 248 6; 249 6; 251 3; 
 252 4; 253 135; 254 38; 255 20; 256 6; 
 257 21; 258 7; 259 22; 260 6; 261 6; 
 264 3; 265 9; 266 4; 267 35; 268 401; 
 269 98; 270 35; 271 346; 272 76; 273 38; 
 274 7; 275 4; 277 6; 278 3; 279 5; 
 281 2; 282 2; 284 1; 285 2; 287 7; 
 288 5; 289 5; 291 19; 292 7; 293 6; 
 294 4; 295 2; 297 3; 298 1; 299 2; 
 300 1; 301 1; 302 2; 303 3; 304 8; 
 305 30; 306 10; 307 7; 308 4; 312 1; 
 313 1; 314 3; 315 2; 317 13; 318 8; 
 319 82; 320 28; 321 17; 322 4; 323 7; 
 324 4; 325 1; 328 2; 329 1; 330 2; 
 331 58; 332 29; 333 17; 334 7; 335 5; 
 337 2; 339 0; 341 2; 343 2; 344 1; 
 345 12; 346 6; 347 5; 350 1; 351 1; 
 353 1; 355 1; 358 1; 359 2; 360 23; 
 361 1000; 362 323; 363 150; 364 39; 365 9; 
 366 3; 367 2; 368 1; 369 1; 371 1; 
 377 2; 378 2; 379 4; 380 1; 384 1; 
 385 2; 387 0; 393 2; 395 2; 397 1; 
 400 0; 401 1; 403 0; 404 1; 405 2; 
 409 2; 411 1; 419 0; 420 1; 422 0; 
 424 2; 434 2; 435 6; 436 5; 438 0; 
 450 16; 451 16; 452 6; 453 3; 455 1; 
 456 1; 499 0; 541 1; 542 1; 

Name: M000000_A254009-101-xxx_NA_885105,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 885105,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A254009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A254009-101-xxx_
Synon: MST SEL MASS: 361|437|217|169|271
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/49fbf38d-6bca-41f8-8494-ff9c9d7b55ac.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2212
Num Peaks: 200
 76 26; 78 20; 81 26; 85 10; 88 6; 
 89 28; 91 8; 93 18; 96 6; 98 4; 
 99 12; 101 33; 103 472; 104 51; 105 24; 
 108 8; 109 10; 111 12; 113 20; 115 16; 
 116 12; 117 148; 118 10; 119 16; 121 8; 
 127 26; 129 378; 130 45; 131 75; 132 22; 
 133 93; 134 14; 135 16; 139 8; 140 8; 
 141 18; 142 18; 143 53; 144 4; 145 47; 
 146 6; 150 12; 151 10; 152 8; 153 10; 
 155 98; 156 10; 157 134; 158 22; 159 12; 
 161 10; 163 22; 166 6; 167 8; 169 268; 
 170 43; 171 47; 172 6; 173 22; 174 6; 
 175 10; 177 14; 179 4; 181 4; 182 14; 
 183 37; 184 6; 185 14; 186 4; 187 4; 
 189 83; 191 124; 192 28; 197 6; 199 85; 
 200 10; 201 14; 202 6; 203 18; 204 30; 
 205 57; 206 4; 208 12; 211 6; 212 2; 
 213 4; 214 4; 215 26; 217 1000; 218 213; 
 219 108; 220 20; 221 26; 225 4; 226 4; 
 227 8; 228 6; 229 35; 230 39; 231 49; 
 232 20; 233 18; 234 8; 239 4; 241 6; 
 243 150; 244 26; 245 51; 246 14; 247 20; 
 248 6; 251 4; 255 6; 257 45; 258 12; 
 259 79; 260 12; 261 8; 262 6; 263 6; 
 265 6; 266 6; 271 152; 272 33; 273 37; 
 274 10; 275 10; 276 4; 281 12; 282 4; 
 284 4; 288 4; 289 79; 290 22; 291 18; 
 293 10; 294 4; 297 4; 302 8; 303 6; 
 305 4; 306 8; 307 4; 309 4; 319 110; 
 320 35; 321 20; 331 22; 332 30; 333 12; 
 334 4; 335 2; 336 4; 341 4; 345 10; 
 347 12; 350 4; 358 2; 361 835; 362 246; 
 363 136; 364 30; 365 20; 366 4; 368 4; 
 370 4; 393 4; 400 4; 401 4; 407 2; 
 413 2; 417 2; 435 4; 437 205; 438 79; 
 439 43; 440 10; 441 2; 449 2; 450 18; 
 451 22; 452 20; 460 4; 462 2; 466 2; 
 477 4; 479 2; 483 2; 485 2; 495 4; 
 517 2; 533 2; 537 2; 550 2; 558 2; 
 569 4; 573 2; 580 2; 585 2; 586 2; 

Name: M000000_A255001-101-xxx_NA_888414,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 888414,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A255001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A255001-101-xxx_
Synon: MST SEL MASS: 175|290|243|204|539
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c162c5a6-1147-4494-99c6-811939a21237.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2213
Num Peaks: 178
 70 12; 71 9; 72 52; 76 24; 77 18; 
 80 3; 81 24; 82 6; 83 34; 84 9; 
 85 15; 86 6; 87 34; 88 15; 89 134; 
 90 12; 91 6; 93 3; 94 3; 95 3; 
 96 9; 97 12; 99 15; 100 15; 101 104; 
 102 18; 103 524; 104 49; 105 37; 109 9; 
 111 12; 112 3; 113 21; 114 9; 115 125; 
 116 70; 117 439; 118 46; 119 40; 120 3; 
 125 3; 126 3; 127 12; 128 9; 129 247; 
 130 119; 131 186; 132 27; 133 174; 134 21; 
 135 15; 139 3; 140 3; 141 12; 142 12; 
 143 113; 144 30; 145 24; 146 9; 150 6; 
 151 6; 152 3; 153 6; 155 46; 156 12; 
 157 43; 158 12; 159 18; 160 9; 161 21; 
 162 3; 163 18; 164 3; 165 3; 168 6; 
 169 88; 170 18; 171 9; 172 9; 173 15; 
 174 18; 175 149; 176 18; 177 18; 178 3; 
 179 3; 183 6; 185 3; 186 3; 187 3; 
 189 79; 190 18; 191 119; 192 21; 193 9; 
 195 3; 197 3; 198 3; 199 6; 200 3; 
 201 6; 202 3; 203 24; 204 1000; 205 280; 
 206 98; 207 18; 208 3; 215 6; 216 3; 
 217 186; 218 73; 219 64; 220 15; 227 3; 
 229 15; 230 9; 231 43; 233 9; 234 3; 
 235 3; 237 3; 241 3; 242 3; 243 43; 
 244 12; 245 30; 246 9; 247 6; 255 3; 
 259 3; 260 3; 271 30; 272 9; 273 6; 
 277 15; 278 3; 279 3; 285 3; 289 3; 
 290 55; 291 21; 292 9; 293 3; 305 12; 
 306 6; 307 3; 317 6; 318 3; 319 18; 
 320 9; 321 21; 322 6; 323 3; 327 3; 
 331 9; 332 6; 333 6; 335 21; 336 6; 
 337 3; 345 3; 360 12; 361 207; 362 79; 
 363 43; 364 15; 365 3; 408 3; 409 3; 
 417 3; 418 3; 450 3; 451 6; 452 3; 
 453 3; 539 3; 540 3; 

Name: M000000_A255002-101-xxx_NA_888477,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 888477,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A255002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A255002-101-xxx_
Synon: MST SEL MASS: 117|161|103|191|87
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/94da2157-5ce5-418a-845a-51b427cd13b3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2214
Num Peaks: 81
 70 27; 71 57; 72 104; 76 17; 77 39; 
 78 12; 79 27; 80 20; 81 21; 82 11; 
 83 6; 84 9; 85 8; 86 23; 87 191; 
 88 70; 89 103; 90 6; 92 9; 93 29; 
 94 23; 95 14; 98 6; 99 6; 101 192; 
 102 26; 103 351; 104 27; 105 48; 106 29; 
 107 29; 108 14; 113 6; 114 6; 115 30; 
 116 356; 117 1000; 118 121; 119 61; 120 21; 
 121 11; 122 6; 123 21; 124 11; 129 47; 
 130 11; 131 57; 132 44; 133 68; 134 18; 
 135 12; 136 6; 141 8; 143 14; 144 6; 
 145 48; 146 17; 151 6; 157 9; 158 14; 
 159 27; 160 9; 161 165; 162 29; 163 21; 
 164 6; 174 6; 175 17; 176 8; 177 8; 
 189 11; 191 27; 192 6; 201 9; 202 9; 
 204 27; 205 23; 219 9; 235 11; 324 14; 
 361 11; 

Name: M000000_A255004-101-xxx_NA_890266,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 890266,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A255004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A255004-101-xxx_
Synon: MST SEL MASS: 313|252|415|195
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/66addf34-19e2-44b1-8343-0c8d73eaf6b7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2215
Num Peaks: 45
 71 10; 76 10; 89 10; 99 10; 103 30; 
 113 10; 126 10; 129 20; 131 10; 133 10; 
 150 10; 163 10; 167 20; 193 10; 195 40; 
 196 10; 204 20; 205 10; 225 10; 243 10; 
 252 70; 253 10; 283 10; 285 10; 297 10; 
 298 10; 299 10; 311 10; 313 1000; 314 248; 
 315 108; 316 20; 324 30; 339 10; 343 10; 
 358 10; 359 10; 361 10; 362 10; 363 10; 
 413 10; 415 50; 416 20; 517 10; 543 10; 

Name: M001083_A255007-101-xxx_NA_836038,56_TRUE_MDN35_FAME_beta-Alanyl-lysine (6TMS)
Synon: MST N: beta-Alanyl-lysine (6TMS)
Synon: RI: 836038,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A255007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A255007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001083_NA_correct
Synon: METB N: betaAla-Lys
Synon: METB N: beta-alanyl-L-lysine
Synon: METB N: beta-Alanyl-lysine
Synon: METB KEGG: C05341
Synon: METB InChI: InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1
Synon: METB InChIKey: PLDCWKCPEXNWJH-ZETCQYMHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8b6d849a-d011-4b10-bf44-d1c9e363878c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H67N3O3Si6
MW: 650,353
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2216
Num Peaks: 474
 70 9; 71 5; 72 18; 76 4; 77 6; 
 80 4; 81 3; 82 6; 83 3; 84 9; 
 85 8; 86 434; 87 39; 88 17; 89 2; 
 90 1; 91 1; 92 1; 93 1; 94 4; 
 95 5; 96 6; 97 2; 98 8; 99 10; 
 100 248; 101 33; 102 29; 103 7; 104 2; 
 105 1; 106 2; 107 0; 108 3; 109 1; 
 110 2; 111 1; 112 16; 113 7; 114 17; 
 115 9; 116 19; 117 22; 118 5; 119 4; 
 120 1; 121 1; 122 1; 123 1; 124 2; 
 125 2; 126 7; 127 2; 128 10; 129 12; 
 130 58; 131 39; 132 17; 133 32; 134 6; 
 135 3; 136 1; 137 1; 138 2; 139 1; 
 140 8; 141 4; 142 14; 143 5; 144 8; 
 145 5; 146 29; 150 2; 151 1; 152 2; 
 153 1; 154 5; 155 3; 156 10; 157 4; 
 158 13; 159 3; 160 7; 161 2; 162 1; 
 163 1; 164 0; 165 0; 166 1; 167 3; 
 168 2; 169 1; 170 5; 171 4; 172 26; 
 173 7; 174 1000; 175 209; 176 99; 177 13; 
 178 3; 179 1; 180 1; 181 1; 182 2; 
 183 1; 184 5; 185 3; 186 5; 187 2; 
 188 14; 189 4; 190 4; 191 3; 192 1; 
 193 1; 194 1; 195 1; 196 3; 197 2; 
 198 4; 199 2; 200 17; 201 4; 202 3; 
 203 2; 204 10; 205 4; 206 2; 207 2; 
 208 1; 209 1; 210 1; 211 1; 212 2; 
 213 11; 214 11; 215 4; 216 5; 217 2; 
 218 3; 219 1; 220 2; 221 6; 222 2; 
 223 1; 224 1; 225 1; 226 3; 227 2; 
 228 2; 229 2; 230 2; 231 1; 232 1; 
 233 0; 234 1; 235 0; 236 0; 237 0; 
 238 2; 239 1; 240 2; 241 1; 242 2; 
 243 1; 244 2; 245 2; 246 5; 247 2; 
 248 27; 249 7; 250 4; 251 1; 252 0; 
 253 0; 254 1; 255 1; 256 2; 257 1; 
 258 2; 259 1; 260 2; 261 2; 262 11; 
 263 3; 264 2; 265 0; 266 0; 267 0; 
 268 0; 269 1; 270 1; 271 1; 272 3; 
 273 2; 274 4; 275 3; 276 1; 277 0; 
 278 0; 279 0; 280 0; 281 0; 282 0; 
 283 0; 284 0; 285 1; 286 4; 287 5; 
 288 5; 289 2; 290 1; 291 2; 292 1; 
 293 0; 294 0; 295 0; 296 0; 297 0; 
 298 1; 299 1; 300 1; 301 1; 302 3; 
 303 2; 304 1; 305 0; 306 0; 307 0; 
 308 0; 309 0; 310 0; 311 0; 312 0; 
 313 1; 314 1; 315 1; 316 1; 317 1; 
 318 0; 319 0; 320 0; 321 0; 322 0; 
 323 0; 324 0; 325 1; 326 0; 327 0; 
 328 1; 329 1; 330 7; 331 3; 332 1; 
 333 4; 334 1; 335 1; 336 0; 337 0; 
 338 0; 339 0; 340 0; 341 0; 342 0; 
 343 1; 344 1; 345 1; 346 1; 347 0; 
 348 0; 349 0; 350 0; 351 0; 352 0; 
 353 0; 354 0; 355 0; 356 0; 357 0; 
 358 0; 359 0; 360 0; 361 0; 362 0; 
 363 0; 364 0; 365 0; 366 0; 367 0; 
 368 0; 369 0; 370 0; 371 0; 372 0; 
 373 0; 374 0; 375 0; 376 0; 377 0; 
 378 0; 379 0; 380 0; 381 0; 382 0; 
 383 0; 384 0; 385 4; 386 2; 387 1; 
 388 1; 389 0; 390 0; 391 0; 392 0; 
 393 0; 394 0; 395 0; 396 0; 397 0; 
 398 0; 399 0; 400 0; 401 0; 402 0; 
 403 0; 404 0; 405 0; 406 0; 407 0; 
 408 0; 409 0; 410 0; 411 0; 412 0; 
 413 0; 414 0; 415 0; 416 0; 417 0; 
 418 0; 419 0; 420 0; 421 0; 422 0; 
 423 0; 424 0; 425 0; 426 0; 427 0; 
 428 0; 429 0; 430 0; 431 0; 432 0; 
 433 0; 434 0; 435 0; 436 0; 437 0; 
 438 0; 439 0; 440 0; 441 0; 442 0; 
 443 0; 444 0; 445 0; 446 0; 447 0; 
 448 0; 449 0; 450 0; 451 0; 452 0; 
 453 0; 454 0; 455 0; 456 0; 457 0; 
 458 0; 459 0; 460 0; 461 0; 462 0; 
 463 0; 464 0; 465 0; 466 0; 467 0; 
 470 0; 471 0; 472 0; 473 0; 474 2; 
 475 17; 476 10; 477 6; 478 2; 479 1; 
 480 0; 481 0; 482 0; 484 0; 485 0; 
 486 0; 487 0; 488 1; 489 3; 490 2; 
 491 1; 492 0; 493 0; 494 0; 498 0; 
 499 0; 500 0; 501 0; 504 0; 505 0; 
 506 0; 507 0; 508 0; 516 0; 517 0; 
 518 0; 519 0; 520 0; 521 0; 531 0; 
 532 0; 533 1; 534 1; 535 0; 536 0; 
 537 0; 538 0; 543 0; 544 0; 545 0; 
 546 0; 547 2; 548 7; 549 5; 550 3; 
 551 1; 552 1; 553 0; 554 0; 557 0; 
 558 0; 559 0; 560 0; 561 0; 562 1; 
 563 1; 564 0; 565 0; 573 0; 574 0; 
 575 0; 576 1; 577 1; 578 1; 579 0; 
 580 0; 581 0; 583 0; 585 0; 594 0; 
 595 0; 597 0; 598 0; 600 0; 

Name: M000876_A255008-101-xxx_NA_872306,38_TRUE_MDN35_FAME_Heneicosanoic acid (1TMS)
Synon: MST N: Heneicosanoic acid (1TMS)
Synon: RI: 872306,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A255008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A255008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000876_NA_correct
Synon: METB N: 21:0
Synon: METB N: C21:0
Synon: METB N: HEA
Synon: METB N: heneicosanoic acid
Synon: METB N: Heneicosanoic acid
Synon: METB N: Heneicosansaeure
Synon: METB N: heneicosylic acid
Synon: METB N: henicosanoic acid
Synon: METB N: n-heneicosanoic acid
Synon: METB N: n-heneicosylic acid
Synon: METB N: n-henicosanoic acid
Synon: METB CAS: 2363-71-5
Synon: METB InChI: InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)
Synon: METB InChIKey: CKDDRHZIAZRDBW-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/358dcc1a-7da3-4984-bc27-ff99f3ab3589.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H50O2Si
MW: 398,739
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2217
Num Peaks: 217
 70 33; 71 75; 72 46; 76 68; 77 58; 
 78 4; 79 27; 80 4; 81 82; 82 13; 
 83 94; 84 34; 85 41; 86 11; 88 5; 
 89 29; 90 4; 91 10; 92 2; 93 23; 
 94 4; 95 63; 96 10; 97 66; 98 54; 
 99 24; 100 3; 101 11; 102 3; 103 4; 
 104 1; 105 24; 106 2; 107 12; 108 2; 
 109 20; 110 3; 111 31; 112 14; 113 5; 
 114 1; 115 8; 116 49; 117 1000; 118 98; 
 119 42; 120 2; 121 12; 122 2; 123 7; 
 124 2; 125 8; 126 3; 127 5; 128 3; 
 129 423; 130 53; 131 130; 132 401; 133 100; 
 134 21; 135 11; 136 1; 137 2; 138 1; 
 139 4; 140 3; 141 3; 142 2; 143 35; 
 144 5; 145 265; 146 34; 150 0; 151 1; 
 152 0; 153 2; 154 5; 155 3; 156 0; 
 157 7; 158 1; 159 23; 160 4; 161 1; 
 163 1; 164 0; 165 0; 166 0; 167 2; 
 168 2; 169 1; 170 0; 171 17; 172 3; 
 173 5; 174 4; 175 1; 176 0; 177 0; 
 180 0; 181 1; 182 1; 183 0; 185 27; 
 186 4; 187 19; 188 6; 189 1; 190 0; 
 191 0; 193 0; 195 1; 196 1; 197 0; 
 199 5; 200 1; 201 50; 202 8; 203 3; 
 204 0; 205 0; 207 0; 208 0; 209 1; 
 210 0; 211 0; 213 4; 214 1; 215 5; 
 216 1; 217 0; 219 0; 220 0; 221 0; 
 223 1; 224 0; 227 5; 228 1; 229 3; 
 230 1; 231 0; 232 0; 233 0; 234 0; 
 241 5; 242 1; 243 7; 244 2; 245 1; 
 246 0; 247 0; 249 0; 252 0; 255 3; 
 256 1; 257 7; 258 2; 259 0; 260 0; 
 261 0; 265 1; 269 2; 270 0; 271 2; 
 272 0; 279 0; 282 0; 283 3; 284 1; 
 285 1; 286 1; 287 0; 290 0; 293 0; 
 297 2; 298 0; 299 4; 300 1; 301 0; 
 307 0; 308 0; 309 0; 311 0; 312 0; 
 313 3; 314 1; 318 0; 325 1; 327 1; 
 328 0; 335 0; 339 5; 340 2; 341 2; 
 342 0; 343 0; 345 0; 353 1; 354 0; 
 355 5; 356 2; 357 1; 369 1; 370 0; 
 371 0; 381 0; 382 6; 383 68; 384 28; 
 385 8; 386 2; 397 1; 398 10; 399 5; 
 400 1; 401 0; 

Name: M000000_A255010-101-xxx_NA_890872,94_PRED_MDN35_FAME_D255065
Synon: MST N: D255065
Synon: RI: 890872,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A255010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A255010-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9e43d2bf-1105-4543-8a34-31069e8c96b5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2218
Num Peaks: 91
 70 4; 71 14; 72 21; 76 15; 77 14; 
 79 5; 85 8; 87 4; 88 17; 89 12; 
 90 4; 91 6; 97 12; 99 5; 101 93; 
 102 34; 103 111; 104 4; 105 3; 115 52; 
 116 24; 117 30; 118 7; 119 4; 127 6; 
 128 2; 129 7; 131 19; 132 2; 133 38; 
 135 13; 141 20; 142 2; 143 69; 144 9; 
 145 23; 146 10; 150 6; 157 7; 161 6; 
 163 8; 164 1; 169 3; 171 3; 173 1; 
 175 19; 176 4; 177 6; 179 3; 189 5; 
 190 1; 191 35; 192 8; 203 35; 204 4; 
 217 45; 218 11; 219 1000; 220 185; 221 59; 
 222 5; 231 90; 232 16; 233 43; 234 10; 
 235 3; 236 14; 237 2; 243 7; 249 12; 
 250 2; 251 2; 259 3; 267 8; 279 1; 
 293 48; 294 10; 295 2; 305 9; 306 4; 
 307 3; 333 7; 334 2; 377 51; 378 15; 
 379 3; 467 10; 468 6; 469 2; 569 3; 
 570 2; 

Name: M000000_A255011-101-xxx_NA_892297,38_PRED_MDN35_FAME_D255515
Synon: MST N: D255515
Synon: RI: 892297,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A255011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A255011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d070a545-141a-4b9d-a955-ae158321a803.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2219
Num Peaks: 203
 70 6; 71 13; 72 41; 76 50; 77 61; 
 78 36; 79 13; 80 3; 81 24; 82 17; 
 83 13; 84 3; 85 17; 86 5; 87 13; 
 88 5; 89 55; 90 11; 91 69; 92 6; 
 93 3; 94 3; 95 8; 97 28; 98 3; 
 99 14; 100 5; 101 56; 102 13; 103 557; 
 104 64; 105 119; 106 35; 107 11; 109 9; 
 111 13; 113 16; 114 3; 115 25; 116 38; 
 117 110; 118 16; 119 36; 120 3; 121 13; 
 123 6; 125 5; 127 14; 128 3; 129 218; 
 130 27; 131 64; 132 11; 133 102; 134 16; 
 135 111; 136 14; 137 13; 139 3; 141 8; 
 142 9; 143 41; 144 8; 145 33; 146 9; 
 150 25; 151 71; 152 11; 153 11; 154 3; 
 155 13; 156 3; 157 25; 158 5; 159 9; 
 161 60; 162 11; 163 389; 164 82; 165 56; 
 166 9; 167 3; 169 173; 170 27; 171 13; 
 173 308; 174 44; 175 27; 176 3; 177 91; 
 178 22; 179 1000; 180 171; 181 55; 182 3; 
 183 5; 185 3; 189 97; 190 16; 191 83; 
 192 13; 193 11; 194 3; 195 5; 196 3; 
 199 5; 201 3; 203 13; 204 217; 205 64; 
 206 24; 207 6; 208 3; 209 8; 212 3; 
 215 14; 217 204; 218 49; 219 20; 220 6; 
 221 8; 222 3; 225 3; 229 8; 230 6; 
 231 38; 232 11; 233 226; 234 55; 235 25; 
 236 6; 237 5; 241 22; 242 3; 243 33; 
 244 8; 245 11; 246 3; 247 9; 248 3; 
 253 8; 257 5; 258 3; 259 58; 260 14; 
 261 6; 262 3; 263 143; 264 36; 265 16; 
 271 6; 272 5; 273 3; 276 5; 285 3; 
 287 44; 288 11; 289 6; 291 6; 292 3; 
 293 8; 297 3; 305 16; 306 5; 318 3; 
 319 5; 320 3; 330 3; 331 282; 332 99; 
 333 52; 334 13; 335 3; 338 3; 348 3; 
 349 5; 350 5; 351 3; 353 3; 355 3; 
 360 3; 361 14; 362 3; 369 3; 377 11; 
 378 5; 379 3; 382 3; 420 3; 421 3; 
 457 3; 459 3; 468 3; 471 3; 486 3; 
 501 3; 507 3; 512 3; 518 3; 529 3; 
 551 3; 587 3; 592 3; 

Name: M000000_A255012-101-xxx_NA_889298,56_PRED_MDN35_FAME_Unknown#sst-cgl-119
Synon: MST N: Unknown#sst-cgl-119
Synon: RI: 889298,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A255012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A255012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e190484c-2c25-41c9-a4ac-a86011b188cb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2220
Num Peaks: 80
 85 31; 89 134; 99 20; 100 34; 101 106; 
 102 20; 103 473; 104 39; 105 42; 114 34; 
 115 22; 116 48; 117 106; 119 28; 129 322; 
 130 48; 131 202; 133 261; 134 34; 142 36; 
 143 48; 157 218; 158 39; 159 20; 172 53; 
 173 171; 174 25; 189 50; 191 92; 193 28; 
 195 17; 201 28; 204 92; 205 76; 206 14; 
 207 48; 208 17; 209 17; 211 92; 215 17; 
 216 17; 217 308; 218 70; 219 34; 225 45; 
 227 28; 228 17; 229 20; 230 25; 231 31; 
 243 25; 244 22; 247 123; 248 31; 262 76; 
 263 64; 264 17; 283 20; 291 14; 299 608; 
 300 146; 301 81; 314 42; 315 308; 316 78; 
 317 45; 318 17; 319 22; 331 62; 357 263; 
 358 67; 359 36; 360 14; 387 1000; 388 325; 
 389 199; 390 53; 471 101; 472 39; 473 20; 

Name: M000000_A256001-101-xxx_NA_892273,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 892273,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A256001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A256001-101-xxx_
Synon: MST SEL MASS: 157|387|299|471|357
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9bc96405-4ce8-4820-8dd5-e7f351053de0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2221
Num Peaks: 101
 72 148; 77 85; 87 51; 88 51; 89 276; 
 90 42; 91 47; 98 25; 100 80; 101 197; 
 103 675; 105 119; 115 89; 116 123; 117 178; 
 119 81; 128 47; 129 514; 130 119; 131 216; 
 132 47; 133 479; 134 102; 135 132; 137 64; 
 142 80; 143 84; 145 56; 151 46; 156 47; 
 157 232; 158 68; 159 55; 163 81; 172 101; 
 173 116; 174 55; 175 47; 181 64; 189 89; 
 190 34; 191 133; 195 63; 201 51; 202 47; 
 203 68; 204 160; 205 96; 206 38; 207 118; 
 208 38; 211 209; 212 46; 214 43; 216 47; 
 217 394; 218 124; 219 56; 225 114; 226 47; 
 227 76; 228 51; 229 38; 230 38; 231 46; 
 253 30; 269 52; 283 64; 285 55; 298 76; 
 299 707; 300 224; 301 122; 302 30; 313 47; 
 314 50; 315 317; 316 95; 317 61; 319 50; 
 324 45; 331 81; 332 52; 333 73; 341 55; 
 356 64; 357 278; 358 89; 359 55; 362 78; 
 373 38; 385 43; 386 232; 387 1000; 388 368; 
 389 217; 390 64; 403 38; 471 163; 472 61; 
 473 47; 

Name: M000749_A256002-101-xxx_NA_890459,25_PRED_MDN35_FAME_Docosan-1-ol, n- (1TMS)
Synon: MST N: Docosan-1-ol, n- (1TMS)
Synon: RI: 890459,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A256002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A256002-101-xxx_
Synon: MST SEL MASS: 383|75|97|111|125
Synon: METB: M000749_n-_preferred
Synon: METB N: 1-docosanol
Synon: METB N: Abreva
Synon: METB N: behenic alcohol
Synon: METB N: behenyl alcohol
Synon: METB N: docosan-1-ol
Synon: METB N: Docosan-1-ol
Synon: METB N: Docosan-1-ol, n-
Synon: METB N: docosanol
Synon: METB N: docosyl alcohol
Synon: METB N: n-docosanol
Synon: METB N: Tadenan
Synon: METB CAS: 661-19-8
Synon: METB InChI: InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3
Synon: METB InChIKey: NOPFSRXAKWQILS-UHFFFAOYSA-N
Synon: METB CLASS: Alcohol (Mono, Primary)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0b872067-6c37-4ceb-aa4e-70ae1ebb3109.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H54OSi
MW: 398,782
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2222
Num Peaks: 64
 70 55; 71 371; 72 16; 76 129; 77 151; 
 79 18; 81 67; 82 75; 83 463; 84 50; 
 85 205; 86 10; 87 14; 88 15; 89 281; 
 90 29; 91 189; 92 11; 95 61; 96 38; 
 97 439; 98 40; 99 106; 100 15; 101 133; 
 103 461; 104 37; 109 17; 110 6; 111 216; 
 112 19; 113 57; 114 4; 115 88; 121 6; 
 125 85; 126 9; 127 26; 129 38; 137 5; 
 138 5; 139 23; 140 7; 141 11; 143 27; 
 153 16; 155 7; 171 11; 182 2; 185 6; 
 209 7; 213 4; 241 6; 255 11; 269 10; 
 283 5; 297 5; 308 6; 311 3; 367 13; 
 383 1000; 384 396; 385 111; 386 14; 

Name: M000000_A256004-101-xxx_NA_893071_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 893071
Synon: RI MDN35 FAME: PRED
Synon: MST: A256004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A256004-101-xxx_
Synon: MST SEL MASS: 219|335|231|361|204
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9583c2f5-64ab-4d1d-a39a-3dfd55932461.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2223
Num Peaks: 38
 77 53; 79 79; 101 79; 103 169; 116 66; 
 117 182; 129 221; 131 142; 133 92; 143 92; 
 155 40; 157 26; 169 40; 189 53; 191 132; 
 192 26; 204 1000; 205 235; 206 92; 207 119; 
 208 26; 217 261; 218 235; 219 855; 220 155; 
 221 92; 231 79; 243 40; 245 53; 271 26; 
 281 26; 305 26; 319 26; 335 119; 336 40; 
 361 195; 362 53; 363 26; 

Name: M001084_A256006-101-xxx_NA_928948,44_TRUE_MDN35_FAME_Androstan-17-one, 3alpha-hydroxy-, 5alpha- (1TMS)
Synon: MST N: Androstan-17-one, 3alpha-hydroxy-, 5alpha- (1TMS)
Synon: RI: 928948,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A256006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A256006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001084_NA_correct
Synon: METB N: (3alpha,5alpha)-3-hydroxyandrostan-17-one
Synon: METB N: 3alpha-hydroxy-5alpha-androstan-17-one
Synon: METB N: 3alpha-hydroxyetioallocholan-17-one
Synon: METB N: 3-epihydroxyetioallocholan-17-one
Synon: METB N: 5alpha-androstane-3alpha-ol-17-one
Synon: METB N: 5alpha-androsterone
Synon: METB N: Androkinine
Synon: METB N: Androstan-17-one, 3alpha-hydroxy-, 5alpha-
Synon: METB N: androsterone
Synon: METB N: Androtine
Synon: METB N: cis-androsterone
Synon: METB KEGG: C00523
Synon: METB InChI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1
Synon: METB InChIKey: QGXBDMJGAMFCBF-HLUDHZFRSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/912dac33-e5f0-42ee-9260-653c774f8626.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H38O2Si
MW: 362,622
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2224
Num Peaks: 225
 70 29; 71 38; 72 46; 76 220; 77 599; 
 78 116; 79 1000; 80 137; 81 744; 82 81; 
 83 91; 84 14; 85 44; 86 11; 87 27; 
 88 8; 89 57; 90 11; 91 951; 92 155; 
 93 733; 94 161; 95 395; 96 44; 97 296; 
 98 24; 99 38; 100 6; 101 124; 102 28; 
 103 85; 104 41; 105 584; 106 245; 107 534; 
 108 394; 109 218; 110 52; 111 44; 112 7; 
 113 30; 114 8; 115 121; 116 45; 117 169; 
 118 55; 119 298; 120 105; 121 217; 122 65; 
 123 91; 124 22; 125 17; 126 4; 127 39; 
 128 49; 129 412; 130 277; 131 251; 132 58; 
 133 189; 134 77; 135 124; 136 52; 137 59; 
 138 47; 139 10; 140 2; 141 30; 142 228; 
 143 109; 144 52; 145 248; 146 71; 150 46; 
 151 29; 152 13; 153 10; 154 6; 155 319; 
 156 58; 157 73; 158 35; 159 146; 160 50; 
 161 158; 162 42; 163 41; 164 22; 165 16; 
 166 5; 167 11; 168 7; 169 27; 170 9; 
 171 57; 172 19; 173 83; 174 46; 175 123; 
 176 63; 177 21; 178 5; 179 3; 180 2; 
 181 13; 182 16; 183 31; 184 9; 185 31; 
 186 13; 187 52; 188 17; 189 50; 190 26; 
 191 17; 192 3; 193 2; 194 1; 195 5; 
 196 12; 197 37; 198 12; 199 34; 200 13; 
 201 70; 202 25; 203 36; 204 25; 205 12; 
 206 2; 207 2; 208 1; 209 4; 210 1; 
 211 12; 212 7; 213 57; 214 23; 215 172; 
 216 92; 217 60; 218 14; 219 3; 220 1; 
 221 3; 222 1; 223 2; 224 1; 225 10; 
 226 5; 227 10; 228 20; 229 30; 230 16; 
 231 13; 232 29; 233 35; 234 7; 235 2; 
 236 1; 237 2; 238 1; 239 33; 240 9; 
 241 4; 242 1; 243 19; 244 42; 245 14; 
 246 5; 247 1; 248 1; 249 1; 250 0; 
 253 47; 254 32; 255 22; 256 5; 257 115; 
 258 28; 259 4; 260 1; 261 2; 262 1; 
 263 2; 264 1; 265 2; 266 0; 268 0; 
 269 0; 270 2; 271 253; 272 376; 273 76; 
 274 10; 275 2; 276 0; 277 1; 280 0; 
 287 4; 288 1; 289 1; 291 4; 292 1; 
 293 3; 294 0; 304 1; 305 16; 306 11; 
 307 3; 308 1; 309 0; 318 2; 333 1; 
 344 1; 346 3; 347 135; 348 46; 349 12; 
 350 2; 361 1; 362 32; 363 12; 364 2; 

Name: M001085_A256007-101-xxx_NA_866239,75_TRUE_MDN35_FAME_Neopterin, 7,8-dihydro- (6TMS)
Synon: MST N: Neopterin, 7,8-dihydro- (6TMS)
Synon: RI: 866239,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A256007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A256007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001085_NA_correct
Synon: METB N: 2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine
Synon: METB N: 2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydropteridin-4(3H)-one
Synon: METB N: 2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE
Synon: METB N: 7,8-dihydroneopterin
Synon: METB N: 7,8-Dihydroneopterin
Synon: METB N: Dihydroneopterin
Synon: METB N: Neopterin, 7,8-dihydro-
Synon: METB CAS: 1218-98-0
Synon: METB KEGG: C04874
Synon: METB InChI: InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1
Synon: METB InChIKey: YQIFAMYNGGOTFB-XINAWCOVSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/390c944d-aa0b-4688-a390-7c82ba072fb9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H61N5O4Si6
MW: 688,318
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2225
Num Peaks: 201
 70 51; 72 239; 76 69; 78 29; 82 32; 
 84 207; 86 33; 87 21; 88 35; 89 316; 
 90 12; 91 6; 94 15; 98 29; 99 348; 
 100 250; 101 178; 102 45; 103 590; 104 33; 
 105 23; 107 3; 110 19; 111 16; 112 12; 
 113 93; 114 39; 115 71; 116 33; 117 980; 
 118 102; 119 75; 120 20; 121 3; 124 32; 
 125 50; 126 33; 127 39; 128 26; 129 53; 
 130 132; 131 359; 132 100; 133 454; 134 72; 
 135 38; 139 36; 140 45; 141 79; 142 28; 
 143 12; 146 22; 150 42; 151 26; 152 35; 
 153 31; 154 228; 155 50; 156 30; 157 88; 
 158 113; 159 26; 161 9; 163 16; 164 21; 
 165 19; 166 114; 167 38; 168 20; 169 41; 
 170 16; 171 467; 172 119; 173 58; 174 13; 
 175 18; 177 35; 178 44; 179 23; 180 23; 
 181 21; 182 19; 183 21; 184 11; 187 293; 
 188 64; 189 50; 190 21; 191 27; 192 37; 
 193 16; 194 81; 195 14; 197 15; 198 17; 
 203 13; 204 49; 205 254; 206 94; 207 39; 
 208 19; 209 12; 210 4; 212 44; 213 5; 
 215 9; 216 23; 217 16; 218 31; 220 7; 
 221 31; 222 23; 223 8; 225 11; 229 9; 
 230 71; 231 26; 232 23; 234 5; 237 11; 
 241 10; 242 7; 244 10; 245 5; 246 13; 
 248 9; 249 13; 250 15; 251 2; 252 21; 
 253 10; 264 26; 266 18; 276 14; 277 18; 
 278 21; 280 16; 290 78; 291 24; 292 43; 
 293 14; 302 16; 303 5; 304 40; 305 19; 
 306 26; 316 17; 318 32; 319 12; 320 42; 
 321 13; 330 11; 350 6; 351 2; 352 9; 
 353 5; 364 16; 365 20; 378 9; 380 39; 
 381 21; 382 8; 391 17; 392 45; 393 46; 
 394 74; 395 33; 404 26; 405 16; 406 59; 
 407 39; 408 31; 409 30; 418 21; 419 16; 
 421 12; 422 7; 434 6; 437 6; 446 4; 
 452 16; 453 12; 466 33; 467 51; 468 33; 
 469 19; 480 28; 481 87; 482 349; 483 226; 
 484 113; 485 32; 492 21; 493 170; 494 1000; 
 495 656; 496 337; 497 116; 498 34; 508 8; 
 584 4; 

Name: M000000_A256008-101-xxx_NA_895412,5_PRED_MDN35_FAME_D256464
Synon: MST N: D256464
Synon: RI: 895412,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A256008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A256008-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/91a055d6-2f79-4b40-b55d-da8defc32d7a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2226
Num Peaks: 34
 70 23; 71 18; 76 13; 77 33; 97 288; 
 99 15; 101 222; 103 960; 104 41; 115 138; 
 116 69; 117 112; 127 59; 129 673; 130 35; 
 131 62; 133 168; 143 82; 153 11; 157 179; 
 169 214; 191 59; 217 985; 218 187; 219 53; 
 231 28; 232 52; 243 60; 259 1000; 260 174; 
 261 61; 348 79; 349 25; 450 32; 

Name: M000000_A257001-101-xxx_NA_893062,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 893062,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A257001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A257001-101-xxx_
Synon: MST SEL MASS: 149|167|279|104|121
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ed403e25-301b-498d-acd0-b2610cc519ad.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2228
Num Peaks: 99
 70 568; 71 586; 72 36; 76 204; 77 150; 
 78 18; 79 60; 80 18; 81 24; 82 60; 
 83 195; 84 141; 85 66; 87 18; 88 12; 
 89 18; 91 33; 93 120; 94 15; 95 15; 
 100 15; 102 15; 104 276; 105 96; 111 12; 
 112 102; 113 174; 114 15; 115 27; 116 27; 
 117 48; 119 12; 120 15; 121 93; 122 69; 
 123 15; 129 27; 130 27; 131 30; 132 141; 
 133 45; 134 21; 135 18; 140 12; 143 21; 
 145 12; 150 315; 151 30; 152 12; 155 24; 
 156 12; 157 18; 158 15; 161 15; 162 18; 
 167 1000; 168 102; 169 30; 171 12; 172 15; 
 180 12; 189 15; 191 27; 193 12; 202 24; 
 204 150; 205 30; 206 18; 207 27; 217 72; 
 218 12; 221 12; 233 12; 238 12; 242 12; 
 243 18; 252 12; 255 30; 256 15; 257 21; 
 264 12; 265 18; 270 18; 271 33; 272 21; 
 273 18; 279 135; 280 30; 281 15; 289 18; 
 292 15; 338 15; 353 12; 359 12; 361 12; 
 363 15; 365 12; 441 12; 498 12; 

Name: M000000_A257004-101-xxx_NA_895394,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 895394,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A257004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A257004-101-xxx_
Synon: MST SEL MASS: 363|273|204|245|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/db20e925-1e90-4ce3-93f2-93dd297df0a5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2229
Num Peaks: 43
 103 185; 115 52; 117 247; 129 154; 130 83; 
 131 72; 133 62; 143 52; 145 31; 155 41; 
 157 62; 169 52; 173 83; 183 123; 189 93; 
 191 123; 204 1000; 205 185; 206 83; 217 319; 
 218 83; 219 31; 229 31; 231 62; 233 41; 
 243 21; 245 41; 257 31; 259 31; 261 41; 
 263 31; 271 21; 273 143; 274 31; 317 72; 
 319 72; 320 21; 331 41; 361 21; 363 174; 
 364 41; 365 21; 407 10; 

Name: M000000_A257009-101-xxx_NA_894484,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 894484,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A257009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A257009-101-xxx_
Synon: MST SEL MASS: 313|218|129|459|203
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bf61dd9d-754d-4b3b-8ede-b4c915c8c15a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2230
Num Peaks: 45
 70 18; 71 199; 81 55; 82 17; 83 92; 
 84 23; 85 145; 89 27; 95 73; 97 50; 
 99 57; 103 449; 105 40; 109 45; 113 52; 
 117 75; 123 20; 129 1000; 130 127; 131 132; 
 132 27; 133 74; 134 14; 145 57; 150 13; 
 159 29; 161 10; 163 46; 173 12; 175 29; 
 189 17; 191 229; 193 17; 201 28; 203 229; 
 204 55; 217 175; 218 558; 219 99; 220 39; 
 239 44; 313 143; 314 37; 404 15; 524 7; 

Name: M000495_A257010-101-xxx_NA_907201,25_TRUE_MDN35_FAME_Docosahexaenoic acid, 4,7,10,13,16,19-(Z,Z,Z,Z,Z,Z)- (1TMS)
Synon: MST N: Docosahexaenoic acid, 4,7,10,13,16,19-(Z,Z,Z,Z,Z,Z)- (1TMS)
Synon: RI: 907201,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A257010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A257010-101-xxx_
Synon: MST SEL MASS: 359|374|91|117|129
Synon: METB: M000495_n-_preferred
Synon: METB N: (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
Synon: METB N: (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid
Synon: METB N: 22:6(n-3)
Synon: METB N: 22:6-4, 7,10,13,16,19
Synon: METB N: 4,7,10,13,16,19-docosahexaenoic acid
Synon: METB N: all-cis-4,7,10,13,16,19-docosahexaenoic acid
Synon: METB N: all-cis-DHA
Synon: METB N: all-cis-docosa-4,7,10,13,16,19-hexaenoic acid
Synon: METB N: cervonic acid
Synon: METB N: cis-4,7,10,13,16,19-docosahexaenoic acid
Synon: METB N: cis-4,7,10,13,16,19-Docosahexaenoic acid
Synon: METB N: DHA
Synon: METB N: Doconexent
Synon: METB N: DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID
Synon: METB N: Docosahexaenoic acid
Synon: METB N: Docosahexaenoic acid, 4,7,10,13,16,19-(Z,Z,Z,Z,Z,Z)-
Synon: METB N: Docosahexaenoic acid, 4,7,10,13,16,19-(Z,Z,Z,Z,Z,Z)-, n-
Synon: METB CAS: 6217-54-5
Synon: METB KEGG: C06429
Synon: METB InChI: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Synon: METB InChIKey: MBMBGCFOFBJSGT-KUBAVDMBSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e94c90a8-c8c6-4734-a25e-ce6f7d1d3a4f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H40O2Si
MW: 400,670
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2231
Num Peaks: 219
 70 23; 71 13; 72 62; 76 67; 77 475; 
 78 258; 79 1000; 80 285; 81 187; 82 39; 
 83 28; 84 13; 85 15; 86 7; 87 7; 
 88 11; 89 29; 90 9; 91 893; 92 197; 
 93 403; 94 118; 95 130; 96 19; 97 17; 
 98 3; 99 10; 100 2; 101 23; 102 9; 
 103 56; 104 66; 105 330; 106 235; 107 122; 
 108 181; 109 51; 110 7; 111 7; 112 1; 
 113 4; 114 1; 115 76; 116 101; 117 473; 
 118 96; 119 257; 120 84; 121 65; 122 20; 
 123 11; 124 2; 125 4; 126 2; 127 14; 
 128 38; 129 157; 130 60; 131 208; 132 117; 
 133 129; 134 47; 135 44; 136 8; 137 5; 
 138 1; 139 3; 140 1; 141 32; 142 17; 
 143 64; 144 29; 145 117; 146 55; 150 3; 
 151 6; 152 4; 153 6; 154 4; 155 25; 
 156 11; 157 57; 158 20; 159 71; 160 28; 
 161 36; 162 14; 163 6; 164 1; 165 5; 
 166 2; 167 11; 168 4; 169 27; 170 10; 
 171 42; 172 15; 173 42; 174 19; 175 18; 
 176 5; 177 2; 178 1; 179 3; 180 7; 
 181 15; 182 4; 183 23; 184 7; 185 29; 
 186 13; 187 22; 188 9; 189 5; 190 1; 
 191 1; 192 0; 193 2; 194 1; 195 7; 
 196 2; 197 13; 198 5; 199 25; 200 8; 
 201 15; 202 5; 203 2; 205 1; 206 0; 
 207 4; 208 1; 209 6; 210 2; 211 9; 
 212 4; 213 12; 214 5; 215 11; 216 2; 
 217 1; 218 1; 219 1; 221 6; 222 1; 
 223 8; 224 10; 225 8; 226 2; 227 8; 
 228 3; 229 1; 230 1; 231 1; 232 0; 
 233 0; 235 2; 236 1; 237 3; 238 1; 
 239 4; 240 1; 241 9; 242 2; 243 1; 
 244 0; 245 0; 246 0; 247 0; 249 1; 
 250 1; 251 2; 252 1; 253 2; 254 1; 
 255 2; 256 1; 257 1; 258 0; 259 0; 
 260 0; 263 2; 264 2; 265 1; 266 1; 
 267 1; 268 1; 269 1; 271 0; 275 1; 
 277 1; 278 1; 281 2; 282 0; 284 0; 
 285 0; 286 0; 290 0; 291 1; 293 1; 
 295 1; 298 0; 302 0; 303 0; 304 1; 
 313 0; 320 0; 327 0; 331 1; 332 0; 
 349 0; 355 1; 358 0; 363 0; 371 0; 
 373 0; 385 0; 429 0; 519 0; 

Name: M000315_A257011-101-xxx_NA_895394,56_PRED_MDN35_FAME_Salicylaldehyde-beta-D-glucopyranoside (1MEOX) (4TMS) BP (Derivate not found)
Synon: MST N: Salicylaldehyde-beta-D-glucopyranoside (1MEOX) (4TMS) BP (Derivate not found)
Synon: RI: 895394,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A257011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A257011-101-xxx_
Synon: MST SEL MASS: 176|223|361|217|496
Synon: METB: M000315_2-(.beta.-D)_preferred
Synon: METB N: Helicin
Synon: METB N: Salicylaldehyde beta-D-glucoside
Synon: METB N: Salicylaldehydeb-D-glucoside
Synon: METB N: Salicylaldehyde-beta-D-glucopyranoside
Synon: METB CAS: 618-65-5
Synon: METB MAPMAN: Helicin
Synon: METB InChI: InChI=1S/C13H16O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11+,12-,13-/m1/s1
Synon: METB InChIKey: BGOFCVIGEYGEOF-UJPOAAIJSA-N
Synon: METB CLASS: Sugar (Glucoside)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e9b664c6-5c00-4d5e-a006-3e117df7fdc6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H51O7NSi4
MW: 602,028
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2232
Num Peaks: 199
 70 8; 71 12; 76 20; 77 24; 78 8; 
 79 16; 81 36; 83 4; 84 8; 85 16; 
 86 4; 87 12; 88 4; 89 121; 90 12; 
 91 69; 92 12; 95 4; 97 12; 98 4; 
 99 16; 100 4; 101 49; 102 16; 103 474; 
 104 53; 105 36; 106 4; 107 12; 108 4; 
 109 20; 110 4; 111 12; 113 20; 114 4; 
 115 24; 116 28; 117 170; 118 28; 119 53; 
 120 20; 121 8; 122 4; 125 4; 127 16; 
 129 482; 130 61; 131 126; 132 73; 133 150; 
 134 24; 135 53; 136 12; 137 12; 139 12; 
 140 4; 141 8; 142 8; 143 61; 144 12; 
 145 24; 150 12; 151 24; 152 4; 153 12; 
 155 57; 156 12; 157 77; 158 16; 159 16; 
 160 4; 161 12; 162 45; 163 28; 164 4; 
 165 4; 167 4; 169 364; 170 57; 171 32; 
 172 8; 173 4; 174 8; 175 4; 176 174; 
 177 53; 178 32; 179 16; 180 4; 181 8; 
 183 24; 184 4; 185 4; 187 4; 188 4; 
 189 89; 190 28; 191 174; 192 45; 193 20; 
 194 4; 197 4; 199 12; 200 4; 201 4; 
 202 4; 203 45; 204 113; 205 121; 206 28; 
 207 20; 208 77; 209 20; 210 8; 211 4; 
 215 12; 216 4; 217 640; 218 130; 219 73; 
 220 24; 221 16; 222 4; 223 182; 224 32; 
 225 8; 227 12; 228 4; 229 73; 230 28; 
 231 65; 232 20; 233 12; 234 12; 236 4; 
 239 4; 241 28; 243 275; 244 49; 245 57; 
 246 20; 247 12; 248 4; 250 4; 252 8; 
 255 4; 256 4; 257 16; 258 8; 259 16; 
 260 8; 261 4; 264 4; 265 4; 266 4; 
 269 4; 271 235; 272 45; 273 20; 274 4; 
 276 4; 277 4; 278 4; 279 4; 280 4; 
 281 4; 289 4; 290 20; 291 16; 292 4; 
 293 4; 294 4; 304 8; 305 24; 306 8; 
 307 4; 317 8; 318 4; 319 85; 320 24; 
 321 8; 331 57; 332 20; 333 12; 334 4; 
 335 8; 336 4; 345 12; 346 4; 347 4; 
 361 1000; 362 296; 363 142; 364 32; 365 4; 
 406 4; 450 4; 451 4; 496 4; 

Name: M000315_A257012-101-xxx_NA_879215_TRUE_MDN35_FAME_Salicylaldehyde-beta-D-glucopyranoside (1MEOX) (4TMS) MP
Synon: MST N: Salicylaldehyde-beta-D-glucopyranoside (1MEOX) (4TMS) MP
Synon: RI: 879215
Synon: RI MDN35 FAME: TRUE
Synon: MST: A257012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A257012-101-xxx_
Synon: MST SEL MASS: 208|223|586|361|169
Synon: METB: M000315_2-(.beta.-D)_preferred
Synon: METB N: Helicin
Synon: METB N: Salicylaldehyde beta-D-glucoside
Synon: METB N: Salicylaldehydeb-D-glucoside
Synon: METB N: Salicylaldehyde-beta-D-glucopyranoside
Synon: METB CAS: 618-65-5
Synon: METB MAPMAN: Helicin
Synon: METB InChI: InChI=1S/C13H16O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11+,12-,13-/m1/s1
Synon: METB InChIKey: BGOFCVIGEYGEOF-UJPOAAIJSA-N
Synon: METB CLASS: Sugar (Glucoside)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c246177d-dd26-4e55-b984-7cf5369a12eb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H51NO7Si4
MW: 602,028
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2233
Num Peaks: 319
 70 22; 71 30; 72 113; 76 44; 77 69; 
 78 17; 79 25; 80 6; 81 131; 82 17; 
 83 37; 84 16; 85 48; 86 12; 87 33; 
 89 324; 90 41; 91 220; 92 46; 93 29; 
 94 7; 95 19; 96 4; 97 21; 98 7; 
 99 40; 100 11; 101 118; 102 57; 103 941; 
 104 111; 105 79; 106 17; 107 15; 109 79; 
 110 11; 111 40; 112 7; 113 48; 114 13; 
 115 70; 116 60; 117 345; 118 50; 119 150; 
 120 60; 121 19; 122 4; 123 4; 124 3; 
 125 9; 126 4; 127 32; 129 949; 130 104; 
 131 233; 132 250; 133 356; 134 60; 135 152; 
 136 20; 137 19; 138 3; 139 38; 140 8; 
 141 33; 142 18; 143 126; 144 30; 145 50; 
 146 31; 150 38; 151 64; 152 14; 153 46; 
 154 12; 155 148; 156 31; 157 166; 158 33; 
 159 33; 160 16; 161 32; 162 143; 163 76; 
 164 40; 165 16; 166 6; 167 10; 169 916; 
 170 146; 171 82; 172 17; 173 18; 174 12; 
 175 22; 176 147; 177 120; 178 66; 179 33; 
 180 12; 181 26; 182 7; 183 60; 184 9; 
 185 18; 186 11; 187 12; 188 18; 189 149; 
 190 46; 191 299; 192 76; 193 34; 194 8; 
 195 5; 196 2; 197 4; 198 5; 199 30; 
 200 7; 201 17; 202 7; 203 67; 204 143; 
 205 159; 206 52; 207 23; 208 417; 209 78; 
 210 30; 211 8; 212 5; 213 4; 214 8; 
 215 27; 216 12; 217 915; 218 267; 219 125; 
 220 33; 221 39; 222 35; 223 588; 224 116; 
 225 35; 226 7; 227 37; 228 8; 229 130; 
 230 46; 231 128; 232 41; 233 26; 234 30; 
 235 8; 236 5; 237 3; 239 6; 240 5; 
 241 51; 242 19; 243 514; 244 138; 245 145; 
 246 40; 247 37; 248 9; 249 6; 250 10; 
 251 3; 252 16; 253 10; 254 3; 255 19; 
 256 9; 257 36; 258 14; 259 27; 260 11; 
 261 5; 262 6; 263 4; 264 6; 265 7; 
 266 8; 267 3; 268 1; 269 2; 271 451; 
 272 106; 273 65; 274 16; 275 5; 276 4; 
 277 8; 278 9; 279 4; 280 3; 281 1; 
 282 2; 283 1; 284 2; 285 2; 286 2; 
 287 3; 288 8; 289 8; 290 7; 291 20; 
 292 11; 293 9; 294 5; 295 2; 296 1; 
 298 2; 299 4; 300 2; 301 2; 302 2; 
 303 4; 304 11; 305 42; 306 16; 307 9; 
 308 5; 309 2; 310 3; 313 2; 315 1; 
 316 3; 317 20; 318 15; 319 114; 320 37; 
 321 21; 322 8; 323 2; 324 2; 326 3; 
 327 1; 328 1; 329 2; 331 83; 332 40; 
 333 24; 334 9; 335 4; 336 3; 337 1; 
 338 1; 342 2; 343 2; 345 16; 346 8; 
 347 6; 348 3; 349 2; 350 2; 351 1; 
 352 1; 358 2; 359 4; 360 25; 361 1000; 
 362 419; 363 224; 364 56; 365 13; 366 5; 
 367 2; 368 2; 374 2; 375 3; 376 1; 
 377 5; 378 5; 379 4; 380 3; 381 1; 
 382 3; 383 2; 390 2; 391 1; 392 1; 
 393 1; 396 3; 397 1; 405 1; 406 5; 
 407 3; 408 1; 409 1; 421 1; 422 2; 
 423 1; 433 1; 435 5; 436 2; 437 1; 
 438 1; 449 1; 450 13; 451 11; 452 4; 
 453 2; 454 1; 464 1; 468 1; 470 1; 
 471 1; 496 1; 497 1; 498 1; 585 2; 
 586 14; 587 7; 588 3; 589 3; 

Name: M001170_A257013-101-xxx_NA_950647,69_TRUE_MDN35_FAME_Senecionine (1TMS) BP2
Synon: MST N: Senecionine (1TMS) BP2
Synon: RI: 950647,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A257013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A257013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001170_NA_correct
Synon: METB N: B000995
Synon: METB N: Senecionine
Synon: METB CAS: 130-01-8
Synon: METB KEGG: C06176
Synon: METB InChI: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14+,15+,18+/m0/s1
Synon: METB InChIKey: HKODIGSRFALUTA-RCDLFFMESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/84acbe70-885a-4709-b896-64cf44e1d439.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H32NO5Si
MW: 406,569
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2234
Num Peaks: 124
 70 11; 71 34; 72 24; 76 53; 77 152; 
 78 76; 79 169; 80 313; 81 155; 82 69; 
 83 246; 84 24; 85 18; 86 7; 88 5; 
 89 74; 90 51; 91 119; 92 74; 93 705; 
 94 401; 95 76; 96 8; 97 15; 98 9; 
 99 10; 100 6; 101 27; 102 4; 103 350; 
 104 80; 105 52; 106 698; 107 126; 108 221; 
 109 57; 110 16; 111 16; 112 3; 113 6; 
 116 76; 117 143; 118 294; 119 625; 120 1000; 
 121 117; 122 19; 123 5; 124 9; 125 42; 
 126 4; 127 5; 130 2; 132 11; 133 5; 
 134 27; 135 21; 136 274; 137 34; 138 10; 
 139 3; 140 21; 141 81; 142 10; 150 5; 
 151 4; 152 13; 153 140; 154 17; 155 5; 
 156 3; 157 8; 159 1; 162 2; 163 4; 
 164 3; 165 4; 166 9; 168 27; 169 3; 
 170 2; 171 2; 173 1; 174 1; 179 1; 
 180 4; 181 7; 182 21; 183 74; 184 9; 
 194 2; 195 2; 206 6; 207 15; 208 70; 
 209 31; 210 12; 211 2; 212 1; 218 11; 
 220 2; 221 1; 224 2; 225 1; 226 5; 
 229 0; 248 0; 255 1; 260 0; 269 0; 
 290 0; 294 1; 302 1; 307 2; 308 291; 
 309 72; 310 17; 316 1; 317 51; 318 11; 
 330 0; 407 4; 433 0; 534 0; 

Name: M001177_A257014-101-xxx_NA_913407,62_TRUE_MDN35_FAME_Cytidine-2',3'-cyclic-monophosphate (4TMS)
Synon: MST N: Cytidine-2',3'-cyclic-monophosphate (4TMS)
Synon: RI: 913407,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A257014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A257014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001177_NA_correct
Synon: METB N: Cytidine-2',3'-cyclic-monophosphate
Synon: METB KEGG: C00475
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/79ec0c8e-071c-4455-bfe8-98b9ff94ed87.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H44N3O7PSi4
MW: 593,906
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2235
Num Peaks: 177
 70 174; 71 92; 72 339; 76 45; 77 171; 
 78 60; 79 196; 80 47; 81 366; 82 32; 
 83 29; 84 76; 85 90; 86 76; 87 15; 
 89 144; 91 41; 92 38; 93 35; 94 20; 
 95 49; 96 12; 97 67; 98 25; 99 74; 
 100 1000; 101 158; 102 48; 103 534; 104 64; 
 105 154; 106 38; 107 16; 108 10; 109 19; 
 111 57; 112 9; 113 54; 114 18; 115 45; 
 116 29; 117 168; 118 55; 119 117; 120 39; 
 121 31; 123 83; 124 26; 125 42; 126 33; 
 127 41; 128 11; 129 69; 130 7; 131 48; 
 132 13; 133 437; 134 57; 135 122; 136 11; 
 137 59; 139 13; 140 52; 141 21; 142 30; 
 143 26; 145 5; 146 39; 150 296; 151 79; 
 152 35; 153 51; 154 23; 155 120; 156 15; 
 157 14; 163 11; 164 3; 165 15; 166 24; 
 167 50; 168 33; 169 51; 170 21; 171 17; 
 172 2; 174 1; 177 7; 178 8; 179 98; 
 180 24; 181 408; 182 399; 183 102; 184 56; 
 189 2; 190 6; 191 72; 192 24; 193 46; 
 194 4; 195 44; 196 16; 197 33; 198 2; 
 199 4; 200 2; 205 11; 206 75; 207 85; 
 208 55; 209 24; 211 703; 212 130; 213 56; 
 219 27; 220 14; 221 47; 223 13; 224 5; 
 225 89; 226 16; 227 127; 228 15; 229 10; 
 233 6; 238 7; 243 318; 244 51; 245 20; 
 246 58; 247 7; 248 34; 254 11; 255 11; 
 256 10; 260 3; 262 11; 263 2; 283 6; 
 285 23; 286 3; 287 4; 294 3; 298 10; 
 299 551; 300 142; 301 69; 302 5; 306 31; 
 307 12; 315 77; 316 14; 317 12; 320 1; 
 321 84; 322 24; 323 10; 324 4; 325 6; 
 326 12; 336 39; 337 12; 352 20; 353 4; 
 369 5; 381 3; 382 4; 383 7; 422 5; 
 506 2; 577 19; 578 61; 579 36; 580 17; 
 592 3; 593 6; 

Name: M000000_A257016-101-xxx_NA_897665,38_PRED_MDN35_FAME_D262250
Synon: MST N: D262250
Synon: RI: 897665,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A257016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A257016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/af8e53bd-ce98-4caf-9b5b-2c36134ce15f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2236
Num Peaks: 307
 70 12; 71 7; 72 52; 76 48; 77 29; 
 78 9; 79 4; 80 9; 81 8; 82 154; 
 83 18; 84 24; 85 31; 86 9; 87 6; 
 88 4; 89 163; 90 13; 91 8; 92 1; 
 94 2; 95 17; 96 13; 98 9; 99 28; 
 100 49; 101 74; 102 18; 103 92; 104 7; 
 105 19; 106 4; 107 9; 108 8; 109 6; 
 110 9; 111 14; 112 22; 113 15; 114 11; 
 115 44; 116 49; 117 1000; 118 103; 119 46; 
 123 13; 125 18; 126 22; 127 61; 128 20; 
 129 302; 130 63; 131 242; 132 33; 133 130; 
 134 12; 135 5; 136 2; 138 7; 139 1; 
 140 17; 141 37; 142 98; 143 206; 144 34; 
 145 34; 146 10; 152 11; 153 4; 154 12; 
 155 16; 156 25; 157 17; 158 65; 159 11; 
 160 7; 161 16; 162 6; 163 23; 164 6; 
 165 4; 167 7; 169 43; 170 22; 171 21; 
 172 12; 173 107; 174 86; 175 16; 177 5; 
 178 4; 179 6; 180 21; 181 6; 182 11; 
 183 26; 184 9; 185 20; 186 35; 187 15; 
 189 52; 190 15; 191 91; 192 16; 193 7; 
 194 7; 196 7; 197 10; 198 16; 199 3; 
 202 8; 203 5; 204 170; 205 43; 206 13; 
 207 14; 208 4; 210 7; 212 9; 213 14; 
 214 9; 215 15; 216 12; 217 72; 218 20; 
 219 371; 220 86; 221 44; 222 6; 223 12; 
 224 8; 228 8; 229 4; 230 10; 231 20; 
 232 6; 235 7; 239 2; 240 7; 241 7; 
 242 6; 243 2; 244 67; 245 38; 246 67; 
 247 15; 248 8; 249 8; 250 6; 252 8; 
 253 5; 254 11; 255 4; 256 9; 257 35; 
 258 13; 259 14; 260 8; 261 27; 262 10; 
 264 7; 265 6; 270 4; 271 1; 272 9; 
 273 7; 274 100; 275 24; 276 22; 277 23; 
 278 8; 279 6; 280 10; 281 4; 284 6; 
 285 89; 286 31; 287 9; 288 4; 292 8; 
 293 6; 296 2; 298 10; 300 9; 301 10; 
 302 24; 303 15; 305 5; 306 7; 307 6; 
 308 3; 311 3; 313 8; 316 5; 318 3; 
 321 6; 322 4; 324 6; 327 4; 328 17; 
 330 3; 331 15; 332 8; 333 61; 334 19; 
 335 8; 336 8; 337 8; 343 1; 345 6; 
 346 10; 347 5; 349 4; 350 4; 352 5; 
 355 5; 358 19; 359 9; 364 3; 373 10; 
 374 8; 375 17; 376 13; 377 4; 378 3; 
 379 3; 384 6; 387 1; 392 32; 393 11; 
 394 6; 395 3; 396 3; 398 4; 399 7; 
 403 3; 406 4; 410 4; 412 6; 413 4; 
 414 7; 416 5; 419 5; 420 6; 421 5; 
 422 3; 427 2; 428 10; 434 6; 437 7; 
 441 2; 442 1; 443 5; 446 6; 447 5; 
 449 4; 453 5; 456 5; 458 8; 459 4; 
 462 2; 463 7; 465 2; 467 4; 468 4; 
 470 6; 471 9; 472 2; 474 4; 475 6; 
 477 5; 480 11; 484 1; 485 4; 489 4; 
 491 5; 496 3; 497 6; 501 10; 502 1; 
 506 4; 510 5; 513 5; 516 4; 519 2; 
 534 6; 535 48; 536 25; 537 16; 541 7; 
 545 6; 549 4; 554 7; 558 1; 559 1; 
 567 7; 570 6; 573 3; 574 3; 583 2; 
 587 3; 588 9; 589 4; 591 7; 595 4; 
 596 6; 599 9; 

Name: M000000_A257017-101-xxx_NA_899453,69_PRED_MDN35_FAME_D257756
Synon: MST N: D257756
Synon: RI: 899453,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A257017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A257017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/85f12679-8b66-4794-86f5-e1dea0c1b97e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2237
Num Peaks: 50
 71 37; 72 37; 76 46; 77 39; 81 20; 
 89 19; 97 203; 99 15; 101 255; 103 1000; 
 104 40; 111 11; 115 103; 116 82; 117 202; 
 127 25; 129 553; 130 31; 131 54; 133 150; 
 141 4; 142 49; 143 71; 145 33; 155 16; 
 157 171; 159 7; 169 188; 170 15; 171 12; 
 189 29; 190 4; 191 69; 204 348; 205 51; 
 206 5; 215 9; 217 458; 218 51; 219 6; 
 230 14; 231 47; 243 61; 259 958; 260 187; 
 261 38; 349 44; 350 11; 362 5; 441 4; 

Name: M000776_A258001-101-xxx_NA_898950,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 898950,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A258001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A258001-101-xxx_
Synon: MST SEL MASS: 369|382|203|257|129
Synon: METB: M000776_NA_preferred
Synon: METB N: 1-Monohexadecenoylglycerol
Synon: METB InChI: InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h14-15,18,20-21H,2-13,16-17H2,1H3/b15-14+
Synon: METB InChIKey: USDVQIDDNGVQNP-CCEZHUSRSA-N
Synon: METB CLASS: Acid (Monoglyceride)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a8082656-1cd2-4ea1-acbe-27b8ef9ac203.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2239
Num Peaks: 102
 70 74; 71 60; 72 41; 76 26; 77 66; 
 79 114; 80 40; 81 318; 82 73; 83 212; 
 84 55; 85 47; 89 69; 91 38; 93 86; 
 94 31; 95 185; 96 57; 97 136; 98 83; 
 99 55; 100 14; 101 238; 102 31; 103 530; 
 104 52; 105 57; 106 10; 107 54; 108 24; 
 109 86; 110 21; 111 78; 112 21; 113 41; 
 115 40; 116 136; 117 228; 118 35; 119 54; 
 120 24; 121 92; 122 17; 123 69; 124 10; 
 125 28; 129 1000; 130 174; 131 264; 132 85; 
 133 212; 134 47; 135 116; 136 29; 137 60; 
 139 17; 145 90; 146 69; 150 24; 151 35; 
 152 12; 153 22; 159 10; 161 16; 162 7; 
 163 41; 165 28; 171 10; 175 35; 176 16; 
 187 24; 188 33; 192 16; 201 155; 202 35; 
 203 218; 205 100; 206 17; 215 40; 219 59; 
 220 10; 221 24; 236 26; 237 92; 238 21; 
 243 12; 244 12; 255 10; 257 69; 258 35; 
 272 9; 279 38; 286 22; 311 19; 339 12; 
 369 181; 370 79; 371 29; 382 33; 457 29; 
 458 24; 475 5; 

Name: M001176_A258002-101-xxx_NA_872154,19_TRUE_MDN35_FAME_4-Hydroxyphenyl-beta-glucopyranoside (5TMS)
Synon: MST N: 4-Hydroxyphenyl-beta-glucopyranoside (5TMS)
Synon: RI: 872154,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A258002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A258002-101-xxx_
Synon: MST SEL MASS: 254|450|361|217|129
Synon: METB: M001176_NA_correct
Synon: METB N: 4-hydroxyphenyl beta-D-glucopyranoside
Synon: METB N: 4-Hydroxyphenyl-beta-D-glucopyranoside
Synon: METB N: 4-Hydroxyphenyl-beta-glucopyranoside
Synon: METB N: Arbutin
Synon: METB N: hydroquinone O-beta-D-glucopyranoside
Synon: METB N: hydroquinone-beta-D-glucopyranoside
Synon: METB N: Hydroquinone-O-beta-D-glucopyranoside
Synon: METB N: p-Arbutin
Synon: METB N: p-hydroxyphenyl beta-D-glucopyranoside
Synon: METB N: p-hydroxyphenyl beta-D-glucoside
Synon: METB N: Ursin
Synon: METB N: Uvasol
Synon: METB CAS: 497-76-7
Synon: METB KEGG: C06186
Synon: METB InChI: InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
Synon: METB InChIKey: BJRNKVDFDLYUGJ-RMPHRYRLSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b263b4f2-2a41-48cb-89a2-0f10a4620160.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H56O7Si5
MW: 633,157
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2240
Num Peaks: 346
 70 18; 71 56; 72 88; 76 37; 77 78; 
 78 19; 79 22; 80 5; 81 115; 82 12; 
 83 38; 84 9; 85 42; 86 7; 87 31; 
 88 14; 89 88; 90 12; 91 58; 92 10; 
 93 11; 94 5; 95 30; 96 9; 97 28; 
 98 9; 99 38; 100 6; 101 100; 102 22; 
 103 672; 104 74; 105 70; 106 13; 107 21; 
 108 5; 109 69; 110 25; 111 39; 112 38; 
 113 44; 114 9; 115 47; 116 44; 117 294; 
 118 36; 119 49; 120 14; 121 17; 122 5; 
 123 25; 124 5; 125 9; 126 3; 127 24; 
 128 8; 129 635; 130 87; 131 155; 132 26; 
 133 268; 134 39; 135 64; 136 9; 137 15; 
 138 22; 139 32; 140 7; 141 22; 142 15; 
 143 99; 144 26; 145 44; 146 6; 150 29; 
 151 37; 152 7; 153 38; 154 8; 155 104; 
 156 18; 157 119; 158 16; 159 17; 160 9; 
 161 13; 162 4; 163 37; 164 9; 165 18; 
 166 26; 167 142; 168 26; 169 480; 170 79; 
 171 60; 172 8; 173 12; 174 4; 175 26; 
 176 4; 177 18; 178 10; 179 28; 180 8; 
 181 74; 182 137; 183 56; 184 13; 185 9; 
 186 3; 187 7; 188 3; 189 94; 190 26; 
 191 176; 192 34; 193 44; 194 11; 195 22; 
 197 4; 198 3; 199 26; 200 3; 201 10; 
 202 4; 203 52; 204 174; 205 122; 206 33; 
 207 55; 208 7; 209 11; 210 4; 211 6; 
 212 2; 213 3; 214 1; 215 12; 216 5; 
 217 721; 218 164; 219 108; 220 21; 221 38; 
 222 8; 223 33; 224 11; 225 9; 226 3; 
 227 14; 228 5; 229 52; 230 29; 231 77; 
 232 75; 233 28; 234 9; 235 6; 236 3; 
 237 24; 238 13; 239 127; 240 41; 241 41; 
 242 10; 243 195; 244 46; 245 56; 246 14; 
 247 18; 248 5; 249 6; 250 3; 251 5; 
 252 3; 253 24; 254 1000; 255 252; 256 103; 
 257 42; 258 10; 259 14; 260 4; 261 3; 
 262 2; 263 3; 264 2; 265 9; 266 3; 
 267 16; 268 5; 269 5; 270 4; 271 207; 
 272 47; 273 31; 274 6; 275 3; 276 1; 
 277 4; 278 2; 279 3; 280 2; 281 7; 
 282 8; 283 10; 284 3; 285 1; 286 1; 
 287 1; 288 2; 289 4; 290 2; 291 19; 
 292 11; 293 10; 294 3; 295 4; 296 9; 
 297 6; 298 2; 299 1; 300 1; 301 1; 
 302 1; 303 3; 304 8; 305 32; 306 15; 
 307 11; 308 4; 309 7; 310 3; 311 1; 
 312 1; 313 5; 314 2; 315 2; 316 1; 
 317 15; 318 7; 319 52; 320 19; 321 34; 
 322 10; 323 5; 324 1; 325 1; 326 1; 
 327 1; 328 2; 329 1; 330 1; 331 46; 
 332 16; 333 10; 334 3; 335 3; 336 1; 
 337 1; 338 1; 339 1; 340 0; 341 0; 
 342 0; 343 1; 344 1; 345 8; 346 4; 
 347 6; 348 2; 349 1; 350 1; 351 1; 
 352 0; 353 1; 354 0; 355 1; 356 0; 
 357 2; 358 1; 359 1; 360 8; 361 356; 
 362 122; 363 63; 364 15; 365 4; 366 1; 
 367 1; 368 1; 369 2; 370 1; 371 7; 
 372 0; 378 1; 379 1; 380 0; 381 1; 
 382 1; 383 3; 384 1; 385 1; 386 0; 
 393 0; 394 0; 395 4; 396 2; 397 2; 
 398 1; 399 0; 402 0; 407 1; 408 0; 
 409 2; 410 1; 411 0; 419 1; 420 0; 
 421 1; 422 0; 423 0; 433 0; 434 0; 
 435 3; 436 2; 437 9; 438 4; 439 2; 
 440 1; 449 5; 450 89; 451 43; 452 21; 
 453 7; 454 2; 455 1; 456 0; 485 1; 
 486 0; 526 0; 527 5; 528 3; 529 1; 
 530 0; 

Name: M001182_A258003-101-xxx_NA_896545,56_PRED_MDN35_FAME_Salicylic acid-glucopyranoside (5TMS)
Synon: MST N: Salicylic acid-glucopyranoside (5TMS)
Synon: RI: 896545,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A258003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A258003-101-xxx_
Synon: MST SEL MASS: 267|361|217|169|243
Synon: METB: M001182_NA_correct
Synon: METB N: Salicylic acid-glucopyranoside
Synon: METB InChI: InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13?/m1/s1
Synon: METB InChIKey: TZPBMNKOLMSJPF-TWEVDUBQSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/190602a3-5ac5-405a-9328-8bd78d23b174.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C28H56O8Si5
MW: 661,168
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2241
Num Peaks: 78
 76 42; 81 57; 85 95; 89 71; 91 52; 
 92 58; 99 61; 103 429; 104 57; 105 34; 
 113 57; 115 37; 117 201; 119 33; 120 41; 
 121 53; 129 404; 130 86; 131 121; 133 164; 
 135 118; 136 19; 139 24; 143 109; 145 59; 
 150 21; 151 48; 153 27; 155 66; 157 71; 
 163 32; 169 366; 170 57; 171 41; 175 31; 
 179 57; 183 27; 189 97; 191 238; 193 143; 
 194 38; 195 62; 204 493; 205 184; 209 45; 
 217 663; 218 139; 219 87; 221 127; 229 69; 
 231 52; 241 29; 243 241; 244 58; 245 64; 
 249 31; 257 26; 265 27; 267 667; 268 145; 
 269 69; 271 257; 272 61; 273 26; 281 45; 
 291 24; 293 21; 305 30; 319 94; 320 26; 
 331 77; 332 36; 333 51; 345 28; 361 1000; 
 362 319; 363 155; 364 32; 

Name: M000000_A258004-101-xxx_NA_896249,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 896249,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A258004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A258004-101-xxx_
Synon: MST SEL MASS: 173|217|387|299|315
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ecdc165e-0798-4ff8-a13c-bbeb76590ae1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2242
Num Peaks: 43
 89 426; 103 904; 106 61; 117 452; 126 70; 
 129 400; 133 574; 134 104; 135 148; 142 226; 
 143 157; 157 148; 163 113; 169 78; 172 52; 
 173 443; 175 70; 181 52; 189 174; 192 70; 
 207 122; 212 61; 217 565; 218 130; 219 70; 
 224 52; 225 157; 226 61; 244 113; 256 43; 
 257 78; 288 26; 299 609; 300 235; 301 122; 
 315 261; 386 252; 387 1000; 388 383; 389 217; 
 414 52; 440 35; 503 43; 

Name: M000000_A258005-101-xxx_NA_898305_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 898305
Synon: RI MDN35 FAME: PRED
Synon: MST: A258005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A258005-101-xxx_
Synon: MST SEL MASS: 175|290|243|204|539
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/114a1436-dcf1-40e8-b527-46031b6d4161.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2243
Num Peaks: 41
 89 77; 101 66; 103 295; 104 44; 114 22; 
 117 66; 119 33; 129 119; 131 99; 133 88; 
 135 33; 163 22; 169 44; 174 33; 175 284; 
 176 33; 189 55; 191 99; 192 22; 203 11; 
 204 1000; 205 163; 206 55; 209 22; 217 251; 
 218 77; 219 22; 220 33; 231 22; 233 22; 
 243 33; 290 141; 291 33; 304 44; 305 22; 
 319 33; 332 11; 361 66; 362 22; 364 11; 
 539 11; 

Name: M000826_A258007-101-xxx_NA_900234,25_PRED_MDN35_FAME_Gibberellin A20 (2TMS)
Synon: MST N: Gibberellin A20 (2TMS)
Synon: RI: 900234,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A258007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A258007-101-xxx_
Synon: MST SEL MASS: 359|476|433|461|91
Synon: METB: M000826_NA_preferred
Synon: METB N: GA20
Synon: METB N: Gibbane-1,10-dicarboxylic acid, 4a,7-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,4aalpha,4bbeta,10beta)-
Synon: METB N: Gibberellin A20
Synon: METB KEGG: C02035
Synon: METB InChI: InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18?,19-/m1/s1
Synon: METB InChIKey: OXFPYCSNYOFUCH-OOCZXUPCSA-N
Synon: METB CLASS: Terpenoid (Gibberellin)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bd25def1-22c2-4c8a-b46f-f90f1e8c7453.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H40O5Si2
MW: 476,754
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2244
Num Peaks: 267
 70 47; 71 59; 72 153; 76 224; 77 459; 
 78 106; 79 412; 80 71; 81 200; 82 71; 
 83 71; 84 12; 85 94; 86 12; 87 35; 
 88 12; 89 94; 90 12; 91 682; 92 82; 
 93 212; 94 35; 95 294; 96 35; 97 71; 
 98 24; 99 71; 100 12; 101 35; 102 24; 
 103 176; 104 82; 105 412; 106 59; 107 129; 
 108 24; 109 71; 110 12; 111 47; 112 12; 
 113 35; 114 12; 115 341; 116 141; 117 376; 
 118 71; 119 165; 120 24; 121 82; 122 24; 
 123 82; 124 12; 125 94; 126 24; 127 118; 
 128 306; 129 400; 130 106; 131 247; 132 47; 
 133 165; 134 35; 135 118; 136 24; 137 35; 
 138 12; 139 47; 140 35; 141 471; 142 188; 
 143 329; 144 82; 145 188; 146 35; 150 24; 
 151 106; 152 82; 153 176; 154 118; 155 247; 
 156 82; 157 176; 158 71; 159 129; 160 24; 
 161 35; 162 12; 163 59; 164 24; 165 176; 
 166 82; 167 412; 168 129; 169 282; 170 71; 
 171 106; 172 35; 173 35; 175 24; 176 12; 
 177 71; 178 47; 179 118; 180 235; 181 212; 
 182 106; 183 153; 184 47; 185 82; 186 24; 
 187 24; 188 12; 189 24; 190 12; 191 82; 
 192 35; 193 365; 194 435; 195 200; 196 71; 
 197 106; 198 35; 199 71; 200 24; 201 47; 
 202 12; 203 35; 204 12; 205 47; 206 94; 
 207 718; 208 259; 209 153; 210 47; 211 82; 
 212 24; 213 59; 214 24; 215 35; 216 24; 
 217 47; 218 12; 219 35; 220 12; 221 47; 
 222 12; 223 118; 224 106; 225 118; 226 35; 
 227 59; 228 24; 229 47; 230 24; 231 59; 
 232 24; 233 35; 234 24; 235 129; 236 24; 
 237 24; 239 47; 240 24; 241 82; 242 24; 
 243 47; 244 24; 245 71; 246 24; 247 24; 
 248 12; 249 12; 250 12; 251 24; 252 12; 
 253 24; 254 12; 255 35; 256 12; 257 59; 
 258 35; 259 59; 260 35; 261 24; 262 12; 
 263 12; 265 12; 267 12; 268 24; 269 106; 
 270 35; 271 71; 272 71; 273 71; 274 24; 
 275 12; 281 12; 283 35; 284 24; 285 106; 
 286 47; 287 59; 288 24; 289 12; 296 82; 
 297 47; 298 35; 299 71; 300 47; 301 176; 
 302 47; 303 35; 309 12; 311 12; 312 12; 
 313 94; 314 71; 315 129; 316 35; 317 24; 
 325 12; 327 12; 329 47; 330 24; 331 24; 
 341 12; 342 24; 343 118; 344 59; 345 71; 
 346 12; 357 24; 358 153; 359 1000; 360 294; 
 361 82; 362 12; 363 12; 371 12; 377 12; 
 386 12; 403 24; 404 12; 405 12; 415 24; 
 416 12; 417 12; 421 12; 430 12; 431 24; 
 432 118; 433 400; 434 176; 435 71; 436 24; 
 447 47; 448 35; 449 12; 460 35; 461 200; 
 462 71; 463 24; 475 106; 476 647; 477 259; 
 478 94; 479 24; 

Name: M001086_A258009-101-xxx_NA_915947,19_TRUE_MDN35_FAME_Inosine, 2'-deoxy- (3TMS)
Synon: MST N: Inosine, 2'-deoxy- (3TMS)
Synon: RI: 915947,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A258009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A258009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001086_NA_correct
Synon: METB N: 2&#8242;-Deoxyinosine
Synon: METB N: 2'-Deoxyinosine
Synon: METB N: Ammonium iron(II) sulfate
Synon: METB N: Inosine, 2'-deoxy-
Synon: METB N: Mohr's salt
Synon: METB CAS: 890-38-0
Synon: METB KEGG: C05512
Synon: METB InChI: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
Synon: METB InChIKey: VGONTNSXDCQUGY-RRKCRQDMSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c2c07f5c-26d4-43f7-8955-2e98daae6f01.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H36N4O4Si3
MW: 468,771
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2245
Num Peaks: 233
 70 27; 71 23; 72 62; 76 46; 77 58; 
 78 7; 79 9; 80 17; 81 368; 82 26; 
 83 16; 84 61; 85 51; 86 16; 87 20; 
 88 5; 89 26; 90 3; 91 4; 92 7; 
 93 8; 94 4; 95 11; 96 6; 97 24; 
 98 11; 99 42; 100 20; 101 109; 102 16; 
 103 1000; 104 94; 105 46; 106 4; 107 2; 
 108 3; 109 9; 110 28; 111 74; 112 12; 
 113 41; 114 7; 115 24; 116 26; 117 150; 
 118 20; 119 27; 120 4; 121 2; 122 2; 
 123 8; 124 10; 125 25; 126 5; 127 36; 
 128 6; 129 81; 130 10; 131 33; 132 7; 
 133 79; 134 18; 135 10; 136 11; 137 11; 
 138 41; 139 12; 140 3; 141 9; 142 36; 
 143 36; 144 6; 145 87; 146 13; 150 11; 
 151 4; 152 7; 153 3; 154 3; 155 176; 
 156 30; 157 38; 158 7; 159 4; 160 3; 
 161 1; 162 2; 163 16; 164 6; 165 10; 
 166 44; 167 12; 168 3; 169 144; 170 164; 
 171 65; 172 14; 173 5; 174 1; 175 2; 
 176 3; 177 15; 178 5; 179 6; 180 4; 
 181 8; 182 2; 183 1; 185 1; 187 1; 
 189 33; 190 7; 191 7; 192 20; 193 414; 
 194 62; 195 18; 196 2; 197 1; 203 3; 
 205 4; 206 5; 207 65; 208 83; 209 674; 
 210 112; 211 33; 212 3; 215 8; 216 2; 
 217 76; 218 16; 219 88; 220 15; 221 8; 
 222 4; 223 3; 224 1; 225 1; 228 0; 
 231 6; 232 2; 233 3; 234 6; 235 28; 
 236 7; 237 130; 238 36; 239 9; 240 2; 
 243 3; 244 1; 245 8; 246 2; 247 6; 
 248 1; 250 5; 251 2; 253 1; 259 4; 
 260 3; 261 2; 263 1; 264 1; 265 8; 
 266 2; 267 6; 268 1; 269 1; 270 0; 
 272 0; 275 2; 280 3; 281 19; 282 5; 
 283 12; 284 2; 285 0; 288 7; 289 3; 
 291 0; 293 1; 299 0; 304 0; 305 1; 
 306 1; 307 10; 308 3; 309 2; 310 1; 
 311 0; 312 0; 315 0; 316 0; 319 1; 
 320 1; 323 1; 324 1; 325 0; 327 0; 
 329 0; 330 0; 335 3; 336 4; 339 0; 
 341 0; 343 0; 347 0; 349 2; 350 3; 
 352 4; 354 1; 360 1; 361 0; 363 2; 
 365 3; 366 1; 368 1; 369 0; 374 0; 
 375 0; 378 4; 379 1; 381 0; 409 0; 
 426 0; 435 0; 452 0; 453 4; 457 0; 
 462 0; 467 0; 496 0; 

Name: M000000_A259001-101-xxx_NA_899318,44_PRED_MDN35_FAME_NA259001
Synon: MST N: NA259001
Synon: RI: 899318,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A259001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A259001-101-xxx_
Synon: MST SEL MASS: 535|219|274|392|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b63bbec1-76c0-4359-897f-46afc62f10ca.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2246
Num Peaks: 133
 76 15; 82 58; 89 59; 95 10; 100 23; 
 101 33; 102 10; 103 121; 105 12; 114 8; 
 115 20; 117 1000; 118 102; 119 40; 126 16; 
 127 24; 128 9; 129 194; 130 35; 131 157; 
 132 15; 133 82; 134 11; 135 8; 140 10; 
 142 75; 143 121; 144 19; 154 7; 156 16; 
 158 40; 159 11; 160 9; 161 20; 163 23; 
 170 12; 171 18; 173 98; 174 97; 175 18; 
 177 6; 180 18; 183 13; 184 7; 186 46; 
 187 27; 189 55; 190 6; 191 95; 192 16; 
 197 8; 198 14; 202 7; 204 349; 205 63; 
 206 33; 212 9; 213 11; 214 13; 215 13; 
 219 606; 220 111; 221 66; 222 12; 228 7; 
 244 84; 245 41; 246 84; 247 18; 248 7; 
 249 6; 256 7; 257 50; 258 13; 259 9; 
 260 10; 261 38; 262 17; 263 6; 264 9; 
 265 5; 270 10; 274 140; 275 29; 276 32; 
 277 57; 278 16; 279 7; 280 6; 285 125; 
 286 35; 287 16; 288 4; 296 6; 300 6; 
 301 16; 302 51; 303 26; 304 11; 324 5; 
 328 28; 329 7; 330 6; 331 27; 333 116; 
 334 36; 335 17; 345 18; 346 16; 347 8; 
 349 12; 355 8; 358 33; 359 18; 360 9; 
 373 26; 374 7; 375 35; 376 12; 377 7; 
 392 79; 393 26; 394 13; 414 10; 416 6; 
 419 5; 449 6; 463 12; 464 6; 535 150; 
 536 63; 537 37; 538 10; 

Name: M000000_A259002-101-xxx_NA_901229_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 901229
Synon: RI MDN35 FAME: PRED
Synon: MST: A259002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A259002-101-xxx_
Synon: MST SEL MASS: 371|459|239|203|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/761f1190-2e20-486e-adc2-75eebda57313.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2247
Num Peaks: 104
 70 77; 71 430; 76 40; 77 45; 78 19; 
 79 52; 80 19; 81 194; 82 32; 83 298; 
 84 79; 85 279; 86 26; 87 38; 88 39; 
 89 117; 90 17; 91 21; 93 42; 95 265; 
 96 33; 97 190; 98 73; 99 81; 101 381; 
 103 487; 104 56; 105 48; 107 26; 109 159; 
 110 16; 111 69; 112 16; 113 44; 115 59; 
 116 275; 117 318; 118 40; 119 38; 121 29; 
 123 91; 124 13; 125 40; 127 14; 129 594; 
 130 115; 131 251; 132 118; 133 293; 134 44; 
 135 51; 137 48; 139 18; 143 19; 145 244; 
 146 95; 150 19; 151 27; 157 16; 159 41; 
 161 16; 162 8; 163 31; 165 16; 174 15; 
 175 78; 176 14; 177 8; 187 98; 188 56; 
 189 26; 190 12; 201 63; 203 402; 204 68; 
 205 255; 206 38; 215 15; 217 39; 218 70; 
 219 29; 220 12; 221 21; 222 7; 229 11; 
 237 13; 239 348; 240 55; 241 7; 243 23; 
 257 25; 278 6; 285 10; 291 7; 313 62; 
 314 18; 328 7; 371 1000; 372 311; 373 78; 
 403 8; 459 62; 460 30; 461 9; 

Name: M000778_A259003-101-xxx_NA_902113,62_PRED_MDN35_FAME_Nicotianamine (4TMS)
Synon: MST N: Nicotianamine (4TMS)
Synon: RI: 902113,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A259003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A259003-101-xxx_
Synon: MST SEL MASS: 186|218|246|345|232
Synon: METB: M000778_NA_preferred
Synon: METB N: (2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid
Synon: METB N: (S,S,S)-nicotianamine
Synon: METB N: Nicotianamine
Synon: METB CAS: 34441-14-0
Synon: METB KEGG: C05324
Synon: METB InChI: InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
Synon: METB InChIKey: KRGPXXHMOXVMMM-CIUDSAMLSA-N
Synon: METB CLASS: Amine (N-heterocycle)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4ffd5a92-13e1-4c75-9d8a-58d479f02875.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H53N3O6Si4
MW: 592,037
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2248
Num Peaks: 139
 70 138; 80 14; 82 89; 83 34; 84 20; 
 86 22; 87 15; 94 40; 95 18; 96 55; 
 97 15; 98 21; 100 104; 101 44; 102 58; 
 103 192; 104 12; 105 14; 110 14; 114 57; 
 115 19; 116 65; 117 71; 122 7; 123 15; 
 124 5; 125 8; 126 21; 128 146; 129 166; 
 130 63; 131 33; 132 20; 133 64; 134 11; 
 139 14; 140 19; 142 81; 143 26; 144 20; 
 151 17; 153 12; 154 13; 155 17; 156 28; 
 157 46; 158 64; 159 20; 163 10; 169 68; 
 170 30; 171 6; 172 23; 173 6; 182 41; 
 183 8; 184 20; 185 12; 186 1000; 187 146; 
 188 59; 189 16; 191 118; 192 24; 193 64; 
 197 15; 198 6; 199 11; 200 22; 201 9; 
 202 19; 203 16; 204 51; 205 40; 207 74; 
 211 12; 212 48; 213 12; 214 29; 215 21; 
 216 17; 217 183; 218 284; 219 86; 220 27; 
 221 8; 229 15; 230 13; 231 17; 232 191; 
 233 41; 234 16; 239 19; 241 48; 242 13; 
 243 43; 244 17; 245 22; 246 208; 247 44; 
 248 25; 255 52; 258 38; 259 31; 260 52; 
 261 12; 262 8; 271 35; 272 6; 273 47; 
 274 9; 276 5; 283 21; 284 8; 287 11; 
 291 9; 301 6; 302 5; 309 8; 345 79; 
 346 21; 347 8; 355 44; 356 11; 359 7; 
 361 145; 362 38; 373 39; 374 18; 375 12; 
 419 5; 431 3; 445 15; 446 13; 450 32; 
 464 14; 465 7; 471 18; 558 13; 

Name: M000275_A259004-101-xxx_NA_904803,88_TRUE_MDN35_FAME_Inosine (4TMS)
Synon: MST N: Inosine (4TMS)
Synon: RI: 904803,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A259004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A259004-101-xxx_
Synon: MST SEL MASS: 217|230|245|541|193
Synon: METB: M000275_DL-, beta-_correct
Synon: METB N: (&#8722;)-Inosine
Synon: METB N: Hypoxanthine, 9-beta-D-ribofuranosyl-
Synon: METB N: Hypoxanthine, 9-beta-ribofuranosyl-
Synon: METB N: Hypoxanthine-9-beta-D-ribofuranoside
Synon: METB N: Inosine
Synon: METB KEGG: C00294
Synon: METB MAPMAN: Inosine
Synon: METB InChI: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4?,6?,7?,10-/m1/s1
Synon: METB InChIKey: UGQMRVRMYYASKQ-PYPIENLJSA-N
Synon: METB CLASS: Nucleoside
Synon: METB: M000275_D-, beta-_preferred
Synon: METB N: (&#8722;)-Inosine
Synon: METB N: Hypoxanthine, 9-beta-D-ribofuranosyl-
Synon: METB N: Hypoxanthine, 9-beta-ribofuranosyl-
Synon: METB N: Hypoxanthine-9-beta-D-ribofuranoside
Synon: METB N: Inosine
Synon: METB CAS: 58-63-9
Synon: METB KEGG: C00294
Synon: METB MAPMAN: Inosine
Synon: METB InChI: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
Synon: METB InChIKey: UGQMRVRMYYASKQ-KQYNXXCUSA-N
Synon: METB CLASS: Nucleoside
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cf762f70-e9b1-43a3-bc8a-8975e08e7073.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H44N4O5Si4
MW: 556,951
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2249
Num Peaks: 253
 70 32; 71 26; 72 125; 76 36; 77 41; 
 78 8; 79 15; 80 6; 81 28; 82 8; 
 83 19; 84 68; 85 59; 86 24; 87 30; 
 88 13; 89 73; 90 8; 91 7; 92 6; 
 93 9; 94 8; 95 15; 96 25; 97 45; 
 98 21; 99 58; 100 39; 101 120; 102 30; 
 103 751; 104 73; 105 39; 106 7; 107 7; 
 109 8; 110 45; 111 71; 112 19; 113 60; 
 114 15; 115 118; 116 70; 117 168; 118 22; 
 119 42; 120 8; 121 6; 122 5; 123 14; 
 124 16; 125 19; 126 16; 127 35; 128 12; 
 129 252; 130 39; 131 126; 132 27; 133 234; 
 134 41; 135 29; 136 8; 137 9; 138 46; 
 139 18; 140 18; 141 27; 142 38; 143 128; 
 144 26; 145 56; 146 24; 150 23; 151 12; 
 152 13; 153 28; 154 9; 155 14; 156 29; 
 157 53; 158 22; 159 15; 160 6; 161 8; 
 162 14; 163 25; 164 12; 165 19; 166 64; 
 167 19; 168 12; 169 145; 170 26; 171 30; 
 172 12; 173 11; 174 6; 175 11; 176 6; 
 177 29; 178 11; 179 13; 180 15; 181 13; 
 182 7; 183 8; 184 4; 185 5; 186 23; 
 187 9; 189 71; 190 15; 191 39; 192 27; 
 193 455; 194 70; 195 22; 196 5; 197 4; 
 199 3; 201 7; 203 10; 204 21; 205 25; 
 206 25; 207 112; 208 51; 209 185; 210 32; 
 211 10; 212 4; 213 3; 214 5; 215 38; 
 216 13; 217 1000; 218 208; 219 109; 220 17; 
 221 25; 222 10; 223 6; 224 5; 229 22; 
 230 759; 231 189; 232 79; 233 21; 234 8; 
 235 15; 236 7; 237 307; 238 57; 239 17; 
 240 5; 242 4; 243 233; 244 60; 245 552; 
 246 120; 247 57; 248 15; 249 9; 250 5; 
 251 6; 252 4; 257 24; 258 62; 259 330; 
 260 77; 261 33; 262 6; 263 6; 265 67; 
 266 20; 267 18; 268 5; 269 3; 274 3; 
 275 4; 276 4; 277 4; 278 5; 279 24; 
 280 116; 281 405; 282 104; 283 40; 284 7; 
 291 10; 292 4; 293 6; 294 5; 295 6; 
 299 3; 304 5; 305 4; 307 89; 308 26; 
 309 34; 310 11; 311 5; 318 5; 319 5; 
 320 13; 321 9; 322 11; 323 70; 324 20; 
 325 8; 327 3; 333 9; 334 5; 335 31; 
 336 9; 337 6; 338 13; 339 17; 340 5; 
 347 10; 348 69; 349 24; 350 11; 351 4; 
 353 3; 361 4; 363 17; 364 5; 365 3; 
 376 7; 377 9; 378 4; 379 4; 395 30; 
 396 11; 397 8; 425 4; 451 5; 452 4; 
 453 18; 454 7; 455 4; 466 10; 467 6; 
 468 4; 469 4; 540 11; 541 65; 542 38; 
 543 19; 544 7; 556 3; 

Name: M000781_A259005-101-xxx_NA_901880,81_PRED_MDN35_FAME_Testosterone (1TMS)
Synon: MST N: Testosterone (1TMS)
Synon: RI: 901880,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A259005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A259005-101-xxx_
Synon: MST SEL MASS: 360|345|129|270|226
Synon: METB: M000781_NA_preferred
Synon: METB N: (8alpha,10alpha,13alpha,14beta,17alpha)-17-hydroxyandrost-4-en-3-one
Synon: METB N: 17beta-hydroxy-4-androsten-3-one
Synon: METB N: 17beta-hydroxyandrost-4-en-3-one
Synon: METB N: 4-androsten-17beta-ol-3-one
Synon: METB N: Androderm
Synon: METB N: Androst-4-en-3-one, 17-hydroxy-, (17-beta)-
Synon: METB N: Testosteron
Synon: METB N: testosterona
Synon: METB N: testosterone
Synon: METB N: Testosterone
Synon: METB N: testosteronum
Synon: METB CAS: 58-22-0
Synon: METB KEGG: C00535
Synon: METB InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
Synon: METB InChIKey: MUMGGOZAMZWBJJ-DYKIIFRCSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d2da95bf-5ba9-434c-95b2-432b6b44341c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H36O2Si
MW: 360,606
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2250
Num Peaks: 151
 70 1; 71 4; 72 8; 76 24; 77 111; 
 78 20; 79 161; 80 17; 81 94; 82 8; 
 83 14; 85 9; 87 2; 89 12; 90 1; 
 91 219; 92 32; 93 106; 94 25; 95 54; 
 96 12; 97 76; 98 11; 99 7; 101 21; 
 102 3; 103 27; 104 13; 105 163; 106 32; 
 107 86; 108 17; 109 31; 110 5; 111 7; 
 113 9; 114 2; 115 48; 116 29; 117 64; 
 118 18; 119 97; 120 29; 121 72; 122 14; 
 123 15; 124 1; 125 1; 127 8; 128 34; 
 129 1000; 130 143; 131 104; 132 31; 133 38; 
 134 14; 135 34; 136 4; 137 9; 141 21; 
 142 17; 143 74; 144 17; 145 55; 146 19; 
 150 4; 151 8; 152 3; 153 4; 154 4; 
 155 21; 156 9; 157 44; 158 15; 159 42; 
 160 10; 161 18; 162 4; 163 5; 165 4; 
 167 4; 168 3; 169 16; 170 6; 171 30; 
 172 78; 173 29; 174 17; 175 8; 176 4; 
 177 2; 179 2; 180 1; 181 10; 182 5; 
 183 9; 184 3; 185 18; 186 9; 187 11; 
 188 2; 189 6; 195 8; 196 4; 197 10; 
 198 4; 199 43; 200 10; 201 5; 202 1; 
 203 4; 209 3; 211 9; 212 5; 213 52; 
 214 27; 215 7; 223 1; 224 1; 225 1; 
 226 2; 227 10; 228 6; 229 5; 230 32; 
 231 63; 232 9; 237 9; 238 1; 241 3; 
 242 10; 243 1; 244 2; 252 4; 253 5; 
 255 36; 256 7; 267 3; 270 57; 271 13; 
 301 1; 304 60; 305 16; 306 3; 327 1; 
 345 12; 346 2; 347 1; 360 47; 361 11; 
 362 1; 

Name: M000000_A259008-101-xxx_NA_903721,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 903721,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A259008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A259008-101-xxx_
Synon: MST SEL MASS: 401|436|216|103|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b60a27f4-a20c-4e1d-83f4-45737efa2d20.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2251
Num Peaks: 44
 103 100; 117 40; 129 30; 131 20; 133 30; 
 168 30; 169 20; 191 10; 192 10; 204 30; 
 205 10; 207 20; 216 40; 219 10; 228 10; 
 232 20; 242 30; 243 20; 244 20; 245 10; 
 256 10; 258 10; 270 10; 271 10; 319 10; 
 328 10; 329 20; 330 10; 361 30; 362 10; 
 385 10; 399 10; 401 1000; 402 318; 403 158; 
 404 40; 405 10; 414 10; 436 128; 437 40; 
 438 20; 439 20; 440 10; 513 10; 

Name: M000870_A259009-101-xxx_NA_905408,5_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 905408,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A259009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A259009-101-xxx_
Synon: MST SEL MASS: 221|281|355|429|503
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d931cfd2-c0a8-459b-9be2-760745234cb6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2252
Num Peaks: 146
 71 7; 72 13; 76 13; 85 20; 86 7; 
 87 54; 88 7; 96 13; 110 7; 115 7; 
 117 54; 118 7; 119 13; 125 7; 126 7; 
 131 94; 132 7; 133 101; 134 13; 145 67; 
 146 7; 150 7; 151 7; 161 13; 162 7; 
 163 7; 177 7; 179 7; 189 7; 191 54; 
 192 13; 193 34; 194 7; 205 74; 206 20; 
 207 483; 208 94; 209 54; 210 7; 219 13; 
 221 1000; 222 242; 223 128; 224 13; 225 7; 
 235 7; 249 34; 250 13; 251 20; 252 7; 
 253 7; 263 7; 265 81; 266 27; 267 161; 
 268 40; 269 20; 279 47; 280 27; 281 658; 
 282 195; 283 121; 284 20; 285 7; 295 195; 
 296 60; 297 34; 298 7; 299 7; 313 7; 
 323 7; 324 7; 325 74; 326 27; 327 87; 
 328 27; 329 13; 339 34; 340 20; 341 188; 
 342 60; 343 40; 344 7; 345 7; 353 7; 
 354 34; 355 732; 356 282; 357 181; 358 47; 
 359 13; 360 7; 369 60; 370 34; 371 20; 
 383 7; 385 13; 386 7; 399 27; 400 20; 
 401 60; 402 27; 403 13; 404 7; 405 7; 
 413 7; 414 13; 415 54; 416 27; 417 20; 
 418 7; 428 40; 429 436; 430 215; 431 134; 
 432 47; 433 20; 434 7; 458 7; 459 13; 
 460 7; 461 20; 462 7; 473 7; 474 7; 
 475 13; 476 7; 477 7; 487 7; 488 7; 
 489 13; 490 7; 502 13; 503 94; 504 54; 
 505 34; 506 13; 507 7; 533 7; 535 13; 
 536 7; 577 13; 578 7; 579 7; 580 7; 
 581 7; 

Name: M000781_A259010-101-xxx_NA_946675_PRED_MDN35_FAME_Testosterone (2TMS)
Synon: MST N: Testosterone (2TMS)
Synon: RI: 946675
Synon: RI MDN35 FAME: PRED
Synon: MST: A259010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A259010-101-xxx_
Synon: MST SEL MASS: 432|417|209|91|301
Synon: METB: M000781_NA_preferred
Synon: METB N: (8alpha,10alpha,13alpha,14beta,17alpha)-17-hydroxyandrost-4-en-3-one
Synon: METB N: 17beta-hydroxy-4-androsten-3-one
Synon: METB N: 17beta-hydroxyandrost-4-en-3-one
Synon: METB N: 4-androsten-17beta-ol-3-one
Synon: METB N: Androderm
Synon: METB N: Androst-4-en-3-one, 17-hydroxy-, (17-beta)-
Synon: METB N: Testosteron
Synon: METB N: testosterona
Synon: METB N: testosterone
Synon: METB N: Testosterone
Synon: METB N: testosteronum
Synon: METB CAS: 58-22-0
Synon: METB KEGG: C00535
Synon: METB InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
Synon: METB InChIKey: MUMGGOZAMZWBJJ-DYKIIFRCSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ab7de3aa-5340-41c7-b0d5-57549bfbba50.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H44O2Si2
MW: 432,787
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2253
Num Peaks: 170
 85 38; 86 3; 89 19; 90 1; 91 574; 
 92 60; 93 201; 94 24; 95 96; 99 10; 
 101 54; 103 103; 104 25; 105 394; 106 47; 
 107 217; 108 19; 109 41; 110 28; 115 225; 
 116 49; 117 181; 118 60; 119 199; 120 24; 
 121 40; 127 46; 128 116; 129 309; 130 52; 
 131 171; 132 22; 133 267; 134 33; 135 48; 
 137 1; 139 7; 141 109; 142 88; 143 349; 
 144 76; 145 110; 146 9; 151 40; 152 9; 
 153 40; 154 26; 155 169; 156 37; 157 127; 
 158 29; 159 63; 161 34; 163 18; 165 97; 
 166 24; 167 74; 168 67; 169 215; 170 35; 
 171 58; 172 22; 173 37; 174 24; 175 12; 
 177 62; 178 25; 179 93; 180 47; 181 176; 
 182 122; 183 120; 184 29; 185 87; 186 7; 
 187 11; 189 4; 191 40; 192 26; 193 234; 
 194 129; 195 165; 196 348; 197 102; 198 30; 
 199 31; 200 22; 201 15; 202 2; 203 13; 
 205 10; 206 23; 207 73; 208 345; 209 514; 
 210 160; 211 98; 212 18; 213 6; 217 18; 
 219 36; 220 21; 221 36; 222 4; 223 33; 
 224 5; 225 19; 226 15; 229 1; 230 3; 
 231 49; 232 30; 233 88; 234 72; 235 32; 
 236 2; 237 56; 239 10; 244 1; 245 28; 
 246 18; 247 92; 248 10; 257 1; 258 7; 
 259 13; 260 25; 261 7; 271 2; 273 13; 
 287 17; 288 7; 290 5; 299 12; 300 7; 
 301 87; 302 12; 303 1; 313 1; 315 6; 
 316 2; 327 50; 328 17; 329 1; 341 16; 
 342 20; 343 6; 344 3; 360 1; 366 2; 
 380 3; 392 3; 395 3; 404 12; 405 6; 
 416 14; 417 180; 418 97; 419 32; 424 3; 
 425 1; 430 12; 431 137; 432 1000; 433 406; 
 434 138; 435 31; 448 1; 480 1; 496 1; 

Name: M000561_A260001-101-xxx_NA_908082,69_PRED_MDN35_FAME_Hexacosane, n-
Synon: MST N: Hexacosane, n-
Synon: RI: 908082,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A260001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A260001-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|366
Synon: METB: M000561_n-_preferred
Synon: METB N: CH3-[CH2]24-CH3
Synon: METB N: hexacosane
Synon: METB N: Hexacosane
Synon: METB N: Hexacosane, n-
Synon: METB N: n-hexacosane
Synon: METB CAS: 630-01-3
Synon: METB InChI: InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
Synon: METB InChIKey: HMSWAIKSFDFLKN-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0e382dcc-8414-49d1-9171-f69eff2e5bb4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H54
MW: 366,708
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2255
Num Peaks: 67
 70 125; 71 1000; 72 51; 79 4; 81 16; 
 82 42; 83 149; 84 70; 85 680; 86 42; 
 95 7; 96 27; 97 138; 98 55; 99 274; 
 100 20; 110 16; 111 78; 112 42; 113 180; 
 114 13; 124 10; 125 42; 126 35; 127 128; 
 128 12; 138 7; 139 18; 140 31; 141 94; 
 142 9; 152 5; 153 10; 154 25; 155 73; 
 156 8; 166 4; 167 7; 168 22; 169 55; 
 170 7; 182 21; 183 43; 184 5; 196 16; 
 197 34; 198 5; 210 13; 211 27; 212 4; 
 224 10; 225 22; 226 4; 238 9; 239 18; 
 252 8; 253 16; 266 5; 267 13; 280 5; 
 281 12; 294 4; 295 10; 308 4; 309 9; 
 323 5; 366 13; 

Name: M000000_A260002-101-xxx_NA_901982,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 901982,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A260002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A260002-101-xxx_
Synon: MST SEL MASS: 259|409|204|217|361
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0d8df5f3-4379-4c91-bae2-e73bf3dd6832.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2256
Num Peaks: 64
 71 16; 81 3; 89 19; 97 5; 101 12; 
 103 35; 104 4; 105 4; 116 10; 117 17; 
 118 4; 119 3; 127 4; 129 70; 130 8; 
 131 12; 133 50; 134 5; 142 4; 143 9; 
 145 4; 157 7; 159 7; 163 5; 169 16; 
 170 4; 171 3; 173 8; 185 5; 189 15; 
 190 3; 191 33; 192 6; 201 10; 202 7; 
 204 1000; 205 178; 206 82; 207 14; 208 4; 
 215 7; 217 114; 218 30; 219 17; 220 4; 
 229 3; 230 5; 231 24; 232 5; 233 6; 
 243 10; 259 17; 260 5; 271 4; 275 5; 
 291 5; 305 11; 306 4; 319 4; 332 4; 
 361 14; 362 5; 409 17; 410 5; 

Name: M000000_A260006-101-xxx_NA_907663,44_PRED_MDN35_FAME_D260482
Synon: MST N: D260482
Synon: RI: 907663,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A260006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A260006-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a3b49fa6-c8fd-43f1-a601-41f153b3442b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2257
Num Peaks: 125
 70 49; 71 175; 72 42; 76 27; 77 30; 
 78 4; 79 23; 81 88; 82 17; 83 142; 
 84 100; 85 91; 86 196; 87 354; 88 82; 
 89 48; 91 7; 93 14; 95 74; 96 7; 
 97 82; 98 97; 99 532; 100 41; 101 282; 
 102 28; 103 667; 104 53; 105 27; 107 11; 
 109 28; 110 3; 111 18; 112 14; 113 44; 
 115 12; 116 1000; 117 449; 118 74; 119 94; 
 120 6; 121 8; 122 2; 123 9; 125 6; 
 127 17; 129 46; 130 12; 131 12; 132 7; 
 135 3; 137 4; 139 2; 140 3; 141 24; 
 145 92; 146 7; 153 1; 154 10; 155 43; 
 158 2; 160 11; 161 47; 162 7; 163 5; 
 169 16; 170 4; 171 2; 172 1; 173 13; 
 179 27; 181 2; 182 2; 183 18; 187 1; 
 189 4; 191 1; 193 2; 197 11; 204 5; 
 211 7; 217 4; 220 9; 233 5; 239 24; 
 240 3; 245 2; 248 1; 251 1; 253 2; 
 259 5; 274 1; 275 2; 281 3; 282 6; 
 283 443; 284 91; 285 9; 287 1; 314 1; 
 343 1; 344 1; 347 0; 353 1; 373 2; 
 409 1; 419 1; 422 1; 426 1; 437 1; 
 440 0; 444 2; 451 1; 461 0; 469 1; 
 475 2; 488 1; 510 1; 524 1; 542 1; 
 547 1; 555 1; 562 1; 563 2; 564 1; 

Name: M000000_A261001-101-xxx_NA_907855,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 907855,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A261001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A261001-101-xxx_
Synon: MST SEL MASS: 204|410|188|116|95
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e84e944f-e751-489e-b7ee-e042d8599f30.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2258
Num Peaks: 75
 70 15; 71 17; 72 15; 76 8; 77 10; 
 79 31; 80 10; 81 64; 82 15; 83 27; 
 84 7; 85 10; 86 6; 87 8; 88 11; 
 89 7; 91 19; 92 4; 93 18; 95 81; 
 96 13; 97 15; 99 7; 100 62; 101 19; 
 102 41; 103 46; 104 7; 105 6; 107 9; 
 109 22; 110 4; 111 9; 112 5; 113 5; 
 114 15; 115 20; 116 54; 117 11; 123 13; 
 125 6; 128 8; 129 33; 130 10; 131 7; 
 132 13; 133 14; 135 4; 137 5; 142 9; 
 143 7; 144 6; 146 7; 154 4; 155 5; 
 158 4; 162 4; 188 42; 189 10; 190 5; 
 202 4; 203 23; 204 1000; 205 201; 206 79; 
 207 17; 216 5; 239 4; 242 4; 278 11; 
 297 6; 410 28; 411 16; 412 4; 501 4; 

Name: M000287_A261002-101-xxx_NA_910194,25_PRED_MDN35_FAME_Adenosine (3TMS) (Derivate not found)
Synon: MST N: Adenosine (3TMS) (Derivate not found)
Synon: RI: 910194,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A261002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A261002-101-xxx_
Synon: MST SEL MASS: 230|245|164|468|348
Synon: METB: M000287_DL-_correct
Synon: METB N: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Synon: METB N: 6-Amino-9-beta-D-ribofuranosyl-9H-purine
Synon: METB N: 9-beta-D-Ribofuranosidoadenine
Synon: METB N: 9-beta-D-ribofuranosyl-9H-purin-6-amine
Synon: METB N: 9-beta-D-Ribofuranosyladenine
Synon: METB N: Adenine Deoxyribonucleoside
Synon: METB N: Adenine riboside
Synon: METB N: Adenine, 9-beta-ribofuranosyl-
Synon: METB N: Adenine-9-b-D-ribofuranoside
Synon: METB N: Adenocard
Synon: METB N: Adenocor
Synon: METB N: Adenoscan
Synon: METB N: Adenosin
Synon: METB N: adenosine
Synon: METB N: Adenosine
Synon: METB N: Adenosine free base
Synon: METB N: Adenyldeoxyriboside
Synon: METB N: Ade-Rib
Synon: METB N: Ado
Synon: METB N: beta-D-Adenosine
Synon: METB N: Deoxyadenosine
Synon: METB N: Desoxyadenosine
Synon: METB KEGG: C00212
Synon: METB MAPMAN: adenosine
Synon: METB InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)
Synon: METB InChIKey: OIRDTQYFTABQOQ-UHFFFAOYSA-N
Synon: METB CLASS: Nucleoside
Synon: METB: M000287_D-_preferred
Synon: METB N: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Synon: METB N: 6-Amino-9-beta-D-ribofuranosyl-9H-purine
Synon: METB N: 9-beta-D-Ribofuranosidoadenine
Synon: METB N: 9-beta-D-ribofuranosyl-9H-purin-6-amine
Synon: METB N: 9-beta-D-Ribofuranosyladenine
Synon: METB N: Adenine Deoxyribonucleoside
Synon: METB N: Adenine riboside
Synon: METB N: Adenine, 9-beta-ribofuranosyl-
Synon: METB N: Adenine-9-b-D-ribofuranoside
Synon: METB N: Adenocard
Synon: METB N: Adenocor
Synon: METB N: Adenoscan
Synon: METB N: Adenosin
Synon: METB N: adenosine
Synon: METB N: Adenosine
Synon: METB N: Adenosine free base
Synon: METB N: Adenyldeoxyriboside
Synon: METB N: Ade-Rib
Synon: METB N: Ado
Synon: METB N: beta-D-Adenosine
Synon: METB N: Deoxyadenosine
Synon: METB N: Desoxyadenosine
Synon: METB CAS: 58-61-7
Synon: METB KEGG: C00212
Synon: METB MAPMAN: adenosine
Synon: METB InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
Synon: METB InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
Synon: METB CLASS: Nucleoside
Synon: METB: M000287_L-_rare
Synon: METB N: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Synon: METB N: 6-Amino-9-beta-D-ribofuranosyl-9H-purine
Synon: METB N: 9-beta-D-Ribofuranosidoadenine
Synon: METB N: 9-beta-D-ribofuranosyl-9H-purin-6-amine
Synon: METB N: 9-beta-D-Ribofuranosyladenine
Synon: METB N: Adenine Deoxyribonucleoside
Synon: METB N: Adenine riboside
Synon: METB N: Adenine, 9-beta-ribofuranosyl-
Synon: METB N: Adenine-9-b-D-ribofuranoside
Synon: METB N: Adenocard
Synon: METB N: Adenocor
Synon: METB N: Adenoscan
Synon: METB N: Adenosin
Synon: METB N: adenosine
Synon: METB N: Adenosine
Synon: METB N: Adenosine free base
Synon: METB N: Adenyldeoxyriboside
Synon: METB N: Ade-Rib
Synon: METB N: Ado
Synon: METB N: beta-D-Adenosine
Synon: METB N: Deoxyadenosine
Synon: METB N: Desoxyadenosine
Synon: METB KEGG: C00212
Synon: METB MAPMAN: adenosine
Synon: METB InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m0/s1
Synon: METB InChIKey: OIRDTQYFTABQOQ-DEGSGYPDSA-N
Synon: METB CLASS: Nucleoside
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d4bd06c0-a9aa-44b4-a010-cafbed3659f1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H37N5O4Si3
MW: 483,785
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2259
Num Peaks: 102
 71 76; 76 22; 79 17; 84 20; 85 76; 
 86 12; 89 32; 98 23; 99 41; 101 76; 
 103 435; 105 25; 108 31; 109 10; 113 36; 
 115 130; 116 63; 118 15; 119 28; 120 9; 
 121 13; 127 21; 129 168; 131 71; 133 156; 
 135 74; 136 178; 140 12; 141 23; 142 20; 
 143 76; 144 18; 150 13; 152 17; 156 14; 
 157 60; 159 22; 161 8; 162 27; 164 474; 
 165 51; 169 125; 171 36; 175 43; 176 16; 
 179 9; 189 72; 190 23; 191 37; 192 61; 
 194 17; 199 16; 204 198; 205 46; 207 170; 
 208 138; 209 27; 215 31; 217 1000; 218 191; 
 219 85; 230 911; 231 229; 232 91; 233 37; 
 234 57; 235 16; 236 32; 237 13; 243 221; 
 245 500; 246 87; 247 41; 248 14; 250 89; 
 258 56; 259 178; 260 54; 261 20; 262 45; 
 263 25; 264 15; 266 34; 288 12; 290 22; 
 291 22; 292 32; 305 27; 306 19; 320 20; 
 322 31; 333 7; 348 64; 349 22; 350 12; 
 352 6; 378 24; 393 17; 394 8; 468 52; 
 469 19; 470 10; 

Name: M000000_A261006-101-xxx_NA_909130,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 909130,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A261006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A261006-101-xxx_
Synon: MST SEL MASS: 363|273|204|245|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5c400a8d-2fde-4851-999a-b35f68e9a1a2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2260
Num Peaks: 40
 79 117; 103 215; 115 67; 117 282; 129 199; 
 130 100; 131 100; 133 100; 143 67; 145 50; 
 155 50; 157 67; 161 265; 162 33; 169 67; 
 183 50; 189 83; 191 134; 204 1000; 205 182; 
 206 67; 207 33; 217 366; 218 100; 219 50; 
 229 33; 231 67; 243 33; 245 50; 257 33; 
 259 33; 273 134; 274 33; 275 33; 319 50; 
 331 67; 361 50; 363 134; 364 50; 365 17; 

Name: M001084_A261008-101-xxx_NA_933003,88_TRUE_MDN35_FAME_Androstan-17-one, 3alpha-hydroxy-, 5alpha- (1MEOX) (1TMS)
Synon: MST N: Androstan-17-one, 3alpha-hydroxy-, 5alpha- (1MEOX) (1TMS)
Synon: RI: 933003,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A261008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A261008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001084_NA_correct
Synon: METB N: (3alpha,5alpha)-3-hydroxyandrostan-17-one
Synon: METB N: 3alpha-hydroxy-5alpha-androstan-17-one
Synon: METB N: 3alpha-hydroxyetioallocholan-17-one
Synon: METB N: 3-epihydroxyetioallocholan-17-one
Synon: METB N: 5alpha-androstane-3alpha-ol-17-one
Synon: METB N: 5alpha-androsterone
Synon: METB N: Androkinine
Synon: METB N: Androstan-17-one, 3alpha-hydroxy-, 5alpha-
Synon: METB N: androsterone
Synon: METB N: Androtine
Synon: METB N: cis-androsterone
Synon: METB KEGG: C00523
Synon: METB InChI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1
Synon: METB InChIKey: QGXBDMJGAMFCBF-HLUDHZFRSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e5faf953-6027-4a30-9101-3ae455387b91.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H41NO2Si
MW: 391,663
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2261
Num Peaks: 284
 70 276; 71 59; 72 51; 76 187; 77 546; 
 78 112; 79 990; 80 181; 81 621; 82 507; 
 83 138; 84 830; 85 87; 86 38; 87 538; 
 88 78; 89 70; 90 15; 91 906; 92 160; 
 93 629; 94 214; 95 341; 96 162; 97 53; 
 98 43; 99 47; 100 242; 101 124; 102 24; 
 103 80; 104 57; 105 604; 106 175; 107 452; 
 108 241; 109 205; 110 109; 111 37; 112 45; 
 113 40; 114 12; 115 121; 116 52; 117 213; 
 118 87; 119 294; 120 155; 121 174; 122 107; 
 123 53; 124 52; 125 21; 126 57; 127 53; 
 128 75; 129 219; 130 88; 131 255; 132 106; 
 133 211; 134 133; 135 122; 136 83; 137 18; 
 138 120; 139 25; 140 23; 141 46; 142 69; 
 143 143; 144 66; 145 214; 146 108; 150 26; 
 151 11; 152 32; 153 15; 154 12; 155 104; 
 156 32; 157 135; 158 56; 159 155; 160 83; 
 161 111; 162 88; 163 25; 164 26; 165 14; 
 166 14; 167 13; 168 11; 169 39; 170 20; 
 171 92; 172 37; 173 106; 174 49; 175 25; 
 176 28; 177 8; 178 14; 179 6; 180 8; 
 181 15; 182 13; 183 39; 184 19; 185 49; 
 186 27; 187 37; 188 30; 189 15; 190 11; 
 191 4; 192 8; 193 7; 194 6; 195 12; 
 196 12; 197 55; 198 20; 199 39; 200 18; 
 201 21; 202 15; 203 5; 204 8; 205 3; 
 206 4; 207 3; 208 3; 209 7; 210 5; 
 211 39; 212 23; 213 218; 214 68; 215 66; 
 216 19; 217 5; 218 5; 219 2; 220 4; 
 221 2; 222 2; 223 3; 224 4; 225 7; 
 226 10; 227 11; 228 12; 229 7; 230 10; 
 231 4; 232 4; 233 2; 234 2; 235 1; 
 236 2; 237 18; 238 7; 239 13; 240 9; 
 241 5; 242 9; 243 4; 244 4; 245 2; 
 246 3; 247 2; 248 1; 249 1; 250 0; 
 251 2; 252 4; 253 47; 254 33; 255 34; 
 256 10; 257 2; 258 2; 259 1; 260 2; 
 261 1; 262 7; 263 2; 264 1; 265 0; 
 266 0; 267 0; 268 13; 269 13; 270 1000; 
 271 228; 272 29; 273 4; 274 1; 275 1; 
 276 1; 277 1; 278 0; 279 0; 284 1; 
 285 1; 286 41; 287 10; 288 2; 289 1; 
 290 1; 291 1; 292 4; 293 1; 299 0; 
 300 65; 301 19; 302 7; 303 3; 304 4; 
 305 5; 306 2; 307 1; 308 1; 309 1; 
 310 1; 311 0; 312 0; 313 0; 314 0; 
 315 0; 316 1; 317 1; 318 2; 319 1; 
 320 1; 321 1; 322 1; 323 1; 324 1; 
 325 1; 326 1; 327 1; 328 1; 329 1; 
 330 2; 331 2; 332 2; 333 2; 334 1; 
 335 1; 336 1; 337 1; 338 0; 339 0; 
 342 0; 343 3; 344 10; 345 6; 346 4; 
 347 1; 348 0; 352 0; 358 2; 359 11; 
 360 358; 361 138; 362 38; 363 7; 364 1; 
 365 0; 366 0; 367 0; 370 0; 375 1; 
 376 28; 377 10; 378 3; 379 0; 383 0; 
 390 1; 391 9; 392 3; 393 1; 

Name: M000262_A261009-101-xxx_NA_975684,5_TRUE_MDN35_FAME_Homoserine lactone, N-tetradecanoyl-
Synon: MST N: Homoserine lactone, N-tetradecanoyl-
Synon: RI: 975684,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A261009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A261009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000262_DL-_correct
Synon: METB N: B000553
Synon: METB N: Bicyclo[2.2.1]hept-5-ene-2-carboxaldehyde
Synon: METB N: Homoserine lactone, N-tetradecanoyl-
Synon: METB N: N-Myristoyl-DL-homoserine lactone
Synon: METB N: N-Tetradecanoyl-DL-homoserine lactone
Synon: METB CAS: 98206-80-5
Synon: METB MAPMAN: N-Tetradecanoyl-homoserine lactone
Synon: METB InChI: InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h16H,2-15H2,1H3,(H,19,20)
Synon: METB InChIKey: ZQAYHOXXVBVXPZ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/acf65eba-3613-47d0-85b1-f1a6a4a8889c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H33NO3
MW: 311,460
CAS#: 98206-80-5
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2262
Num Peaks: 121
 70 45; 71 130; 72 53; 77 5; 78 2; 
 79 27; 80 10; 81 53; 82 19; 83 565; 
 84 132; 85 101; 86 19; 87 17; 88 2; 
 91 3; 92 0; 93 14; 94 5; 95 38; 
 96 13; 97 67; 98 129; 99 34; 100 61; 
 101 220; 102 332; 103 17; 104 3; 105 2; 
 106 1; 107 6; 108 1; 109 15; 110 8; 
 111 23; 112 39; 113 7; 114 12; 115 33; 
 116 2; 120 0; 121 7; 122 3; 123 8; 
 124 4; 125 220; 126 24; 127 5; 128 62; 
 129 5; 130 1; 131 0; 132 1; 134 0; 
 135 3; 136 1; 137 3; 138 18; 139 8; 
 140 9; 141 3; 142 5; 143 1000; 144 75; 
 145 8; 150 1; 151 1; 152 4; 153 2; 
 154 17; 155 2; 156 175; 157 19; 158 1; 
 160 1; 161 0; 166 1; 167 6; 168 5; 
 169 1; 170 14; 171 2; 172 1; 180 3; 
 181 5; 182 2; 183 1; 184 5; 185 5; 
 186 1; 193 0; 194 1; 195 1; 198 10; 
 199 4; 207 1; 208 0; 210 3; 211 3; 
 212 10; 213 0; 226 2; 228 0; 230 0; 
 240 1; 241 1; 254 2; 268 3; 278 1; 
 280 1; 282 2; 283 1; 300 0; 311 8; 
 312 2; 330 1; 344 1; 346 0; 504 0; 
 583 0; 

Name: M001087_A261011-101-xxx_NA_916051,25_TRUE_MDN35_FAME_Neoabietic acid (1TMS)
Synon: MST N: Neoabietic acid (1TMS)
Synon: RI: 916051,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A261011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A261011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001087_NA_correct
Synon: METB N: Neoabietic acid
Synon: METB KEGG: C11889
Synon: METB InChI: InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
Synon: METB InChIKey: KGMSWPSAVZAMKR-ONCXSQPRSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bde26303-1ec5-4cf6-9782-75bf429afb1d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H38O2Si
MW: 374,633
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2263
Num Peaks: 237
 70 14; 71 10; 72 22; 76 28; 77 222; 
 78 56; 79 301; 80 29; 81 165; 82 20; 
 83 17; 84 5; 85 10; 86 5; 87 6; 
 88 2; 89 18; 90 6; 91 370; 92 79; 
 93 248; 94 27; 95 50; 96 6; 97 21; 
 98 4; 99 28; 100 4; 101 4; 102 7; 
 103 57; 104 26; 105 284; 106 54; 107 151; 
 108 22; 109 61; 110 5; 111 4; 112 4; 
 113 6; 114 3; 115 80; 116 29; 117 204; 
 118 34; 119 222; 120 37; 121 612; 122 75; 
 123 35; 124 4; 125 2; 126 2; 127 14; 
 128 50; 129 67; 130 23; 131 89; 132 49; 
 133 107; 134 218; 135 1000; 136 131; 137 11; 
 138 2; 139 3; 140 1; 141 25; 142 18; 
 143 172; 144 27; 145 59; 146 16; 150 4; 
 151 4; 152 6; 153 9; 154 5; 155 13; 
 156 15; 157 23; 158 17; 159 42; 160 19; 
 161 28; 162 6; 163 2; 164 1; 165 6; 
 166 2; 167 6; 168 3; 169 9; 170 4; 
 171 16; 172 11; 173 48; 174 10; 175 5; 
 176 2; 177 1; 178 2; 179 3; 180 3; 
 181 4; 182 1; 183 7; 184 3; 185 21; 
 186 5; 187 39; 188 9; 189 2; 190 1; 
 191 1; 192 1; 193 1; 194 0; 195 6; 
 196 2; 197 4; 198 2; 199 9; 200 3; 
 201 7; 202 2; 203 1; 204 1; 205 0; 
 206 0; 207 2; 208 0; 209 1; 210 1; 
 211 4; 212 2; 213 12; 214 3; 215 2; 
 216 1; 217 0; 218 0; 219 0; 220 0; 
 221 0; 223 2; 224 1; 225 4; 226 2; 
 227 3; 228 2; 229 1; 230 1; 231 1; 
 232 0; 233 0; 235 0; 236 1; 237 5; 
 238 1; 239 60; 240 12; 241 25; 242 5; 
 243 1; 244 0; 245 0; 246 0; 247 0; 
 248 0; 250 0; 251 2; 252 5; 253 1; 
 254 4; 255 6; 256 23; 257 13; 258 3; 
 259 1; 260 0; 261 0; 262 0; 263 1; 
 266 0; 267 1; 268 0; 269 1; 270 0; 
 271 0; 273 0; 274 0; 275 0; 277 0; 
 278 0; 283 0; 284 3; 285 1; 287 0; 
 288 0; 289 0; 290 0; 291 1; 292 0; 
 299 0; 301 0; 302 0; 303 0; 304 0; 
 305 0; 309 0; 313 0; 314 0; 315 0; 
 316 0; 317 0; 321 0; 329 0; 331 0; 
 332 0; 342 0; 346 0; 357 0; 358 1; 
 359 28; 360 7; 361 2; 362 0; 372 0; 
 373 3; 374 63; 375 19; 377 1; 378 0; 
 379 0; 583 0; 

Name: M000000_A261012-101-xxx_NA_909433,81_PRED_MDN35_FAME_Lactulose_8TMS
Synon: MST N: Lactulose_8TMS
Synon: RI: 909433,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A261012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A261012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f251734a-ef21-41ff-978d-d0c830ec2e4f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2264
Num Peaks: 162
 70 26; 76 31; 77 31; 79 5; 80 5; 
 81 52; 82 5; 83 10; 84 16; 85 26; 
 86 5; 87 26; 88 21; 89 99; 90 10; 
 91 16; 93 5; 94 5; 95 5; 97 26; 
 98 10; 99 26; 101 136; 103 1000; 104 84; 
 105 42; 107 5; 109 26; 111 21; 113 42; 
 114 16; 115 10; 116 105; 117 272; 118 26; 
 119 26; 121 5; 125 5; 126 5; 127 31; 
 129 471; 130 58; 131 126; 132 26; 133 204; 
 134 21; 135 21; 137 5; 139 5; 141 31; 
 142 21; 143 115; 144 5; 145 94; 150 16; 
 151 5; 153 16; 155 89; 156 5; 157 105; 
 158 26; 159 26; 160 5; 161 16; 163 21; 
 164 5; 167 5; 169 173; 170 21; 171 52; 
 173 26; 174 16; 175 26; 177 26; 181 5; 
 183 26; 184 5; 185 10; 187 5; 189 110; 
 190 10; 191 168; 192 31; 193 16; 195 5; 
 197 5; 199 31; 200 5; 201 16; 204 366; 
 205 126; 206 31; 207 31; 208 5; 215 21; 
 217 503; 218 110; 219 99; 220 21; 221 31; 
 222 10; 223 5; 227 5; 229 31; 230 31; 
 231 131; 232 21; 233 37; 234 10; 241 5; 
 243 79; 244 31; 245 31; 246 10; 247 16; 
 249 5; 255 5; 257 110; 258 21; 259 47; 
 260 5; 261 5; 265 5; 271 47; 272 16; 
 273 21; 274 5; 275 5; 289 21; 291 37; 
 292 10; 293 26; 294 5; 295 5; 299 5; 
 303 21; 304 10; 305 37; 306 21; 307 5; 
 317 10; 318 5; 319 21; 320 5; 331 31; 
 332 5; 333 5; 345 5; 347 79; 348 21; 
 349 16; 359 5; 361 89; 362 21; 363 16; 
 364 5; 365 16; 366 5; 393 16; 394 5; 
 407 5; 435 5; 

Name: M000000_A262001-101-xxx_NA_909589,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 909589,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A262001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A262001-101-xxx_
Synon: MST SEL MASS: 361|217|169|331|191
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/23ea6530-11e5-493a-b190-c7be245f5530.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2266
Num Peaks: 90
 72 35; 76 17; 81 56; 87 17; 89 36; 
 101 61; 103 513; 104 47; 105 26; 109 27; 
 115 15; 116 45; 117 176; 118 16; 119 22; 
 127 14; 129 413; 130 53; 131 91; 132 24; 
 133 123; 134 19; 139 10; 141 10; 142 14; 
 143 66; 144 12; 145 50; 151 9; 153 16; 
 155 112; 157 101; 158 14; 159 17; 163 21; 
 169 256; 170 38; 171 50; 173 40; 175 14; 
 183 41; 184 7; 185 9; 189 81; 190 22; 
 191 395; 192 74; 199 76; 201 10; 203 28; 
 204 202; 205 83; 206 25; 207 21; 215 14; 
 217 1000; 218 209; 219 110; 220 20; 221 25; 
 223 7; 227 10; 229 21; 230 18; 231 41; 
 233 21; 241 10; 243 113; 245 42; 246 6; 
 247 21; 257 26; 259 72; 260 14; 263 17; 
 271 96; 272 19; 274 7; 289 81; 290 21; 
 291 20; 319 32; 320 12; 331 71; 332 51; 
 361 485; 362 152; 363 60; 364 16; 377 12; 

Name: M001088_A262002-101-xxx_NA_930053,19_TRUE_MDN35_FAME_Tyrosine, 3,5-diiodo- (3TMS)
Synon: MST N: Tyrosine, 3,5-diiodo- (3TMS)
Synon: RI: 930053,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A262002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A262002-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001088_NA_correct
Synon: METB N: (2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
Synon: METB N: 3,5- Diiodo- L- Tyrosine- dihydrate
Synon: METB N: 3,5-diiodo-L-tyrosine
Synon: METB N: 3,5-Diiodo-L-Tyrosine
Synon: METB N: 3,5-Diiodo-L-tyrosine dihydrate
Synon: METB N: 3,5-DIIODOTYROSINE
Synon: METB N: diiodotyrosine
Synon: METB N: DiIY
Synon: METB N: DIT
Synon: METB N: L-3,5-diiodotyrosine
Synon: METB N: L-Diiodotyrosine
Synon: METB N: Tyrosine, 3,5-diiodo-
Synon: METB CAS: 300-39-0
Synon: METB KEGG: C01060
Synon: METB InChI: InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
Synon: METB InChIKey: NYPYHUZRZVSYKL-ZETCQYMHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3a097d3d-2354-4450-8213-35aa414b572c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H33I2NO3Si3
MW: 649,525
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2267
Num Peaks: 470
 70 13; 71 10; 72 43; 76 24; 77 31; 
 78 7; 79 6; 80 2; 81 4; 82 2; 
 83 10; 84 8; 85 7; 86 24; 87 10; 
 88 6; 89 12; 90 4; 91 11; 92 2; 
 93 9; 94 2; 95 3; 96 1; 97 2; 
 98 3; 99 3; 100 407; 101 52; 102 28; 
 103 41; 104 10; 105 18; 106 5; 107 5; 
 108 2; 109 2; 110 1; 111 1; 112 1; 
 113 2; 114 2; 115 20; 116 8; 117 23; 
 118 7; 119 27; 120 5; 121 4; 122 1; 
 123 1; 124 0; 125 0; 126 0; 127 52; 
 128 40; 129 4; 130 57; 131 35; 132 45; 
 133 46; 134 19; 135 10; 136 2; 137 1; 
 138 0; 139 0; 140 0; 141 1; 142 1; 
 143 3; 144 6; 145 8; 146 16; 150 4; 
 151 3; 152 1; 153 1; 154 1; 155 6; 
 156 2; 157 9; 158 6; 159 9; 160 13; 
 161 19; 162 18; 163 29; 164 6; 165 3; 
 166 1; 167 1; 168 0; 169 1; 170 4; 
 171 9; 172 5; 173 4; 174 11; 175 6; 
 176 7; 177 20; 178 6; 179 5; 180 2; 
 181 1; 182 0; 183 0; 184 2; 185 28; 
 186 3; 187 4; 188 5; 189 7; 190 9; 
 191 4; 192 1; 193 3; 194 1; 195 1; 
 196 0; 197 0; 198 1; 199 1; 200 1; 
 201 1; 202 4; 203 11; 204 4; 205 3; 
 206 1; 207 1; 208 1; 209 0; 210 0; 
 211 0; 212 0; 213 0; 214 0; 215 1; 
 216 2; 217 5; 218 1000; 219 211; 220 98; 
 221 14; 222 3; 223 1; 224 0; 225 0; 
 226 0; 227 0; 228 0; 229 0; 230 1; 
 231 3; 232 2; 233 1; 234 1; 235 1; 
 236 1; 237 1; 238 0; 239 0; 243 0; 
 244 0; 245 1; 246 2; 247 1; 248 2; 
 249 1; 250 2; 251 1; 252 0; 253 0; 
 257 0; 258 1; 259 3; 260 1; 261 1; 
 262 1; 263 1; 264 1; 265 0; 266 0; 
 267 0; 270 0; 271 0; 272 0; 273 1; 
 274 1; 275 2; 276 1; 277 3; 278 3; 
 279 1; 280 1; 281 0; 282 0; 283 0; 
 284 0; 285 0; 286 0; 287 1; 288 2; 
 289 26; 290 8; 291 3; 292 1; 293 0; 
 294 0; 295 0; 296 0; 297 1; 298 0; 
 299 0; 300 0; 301 0; 302 1; 303 9; 
 304 2; 305 5; 306 3; 307 1; 308 0; 
 309 0; 310 0; 311 0; 314 0; 315 1; 
 316 2; 317 13; 318 3; 319 1; 320 0; 
 321 0; 322 0; 323 0; 324 0; 325 0; 
 326 0; 327 0; 328 0; 329 0; 330 0; 
 331 1; 332 1; 333 1; 334 0; 335 0; 
 336 0; 338 0; 339 0; 340 0; 341 0; 
 342 1; 343 1; 344 0; 345 0; 346 0; 
 347 0; 348 0; 349 0; 350 0; 351 0; 
 352 0; 353 0; 354 0; 355 0; 356 0; 
 357 0; 358 0; 359 0; 360 0; 361 1; 
 362 1; 363 2; 364 1; 365 0; 366 0; 
 367 0; 368 0; 369 0; 370 0; 371 0; 
 372 0; 373 0; 374 1; 375 1; 376 1; 
 377 0; 378 0; 379 0; 381 0; 382 0; 
 383 0; 384 0; 385 0; 386 0; 387 0; 
 388 0; 389 1; 390 3; 391 2; 392 1; 
 393 0; 394 0; 395 0; 397 0; 398 0; 
 399 0; 400 0; 401 0; 402 0; 403 1; 
 404 3; 405 1; 406 1; 407 0; 408 0; 
 409 0; 410 0; 412 0; 413 0; 414 0; 
 415 0; 416 0; 417 1; 418 0; 419 0; 
 420 0; 421 0; 422 0; 427 0; 428 0; 
 429 0; 430 2; 431 9; 432 2; 433 1; 
 434 1; 435 0; 436 0; 437 0; 438 0; 
 439 0; 441 0; 442 0; 443 2; 444 11; 
 445 3; 446 1; 447 0; 448 0; 449 0; 
 451 0; 452 0; 453 0; 454 0; 455 0; 
 456 0; 457 0; 458 0; 459 2; 460 1; 
 461 0; 462 0; 463 0; 464 0; 466 0; 
 468 0; 469 0; 470 1; 471 0; 472 0; 
 473 0; 474 0; 475 0; 476 0; 477 0; 
 478 0; 479 0; 480 1; 481 1; 482 0; 
 483 0; 484 0; 485 0; 486 0; 487 0; 
 488 0; 489 0; 490 0; 492 0; 493 0; 
 494 0; 495 0; 496 0; 498 0; 499 0; 
 500 0; 501 0; 502 0; 503 0; 504 0; 
 505 0; 506 0; 507 0; 508 0; 509 0; 
 510 0; 512 0; 513 0; 514 0; 515 0; 
 516 1; 517 2; 518 1; 519 0; 520 0; 
 521 0; 525 0; 527 0; 528 0; 529 0; 
 530 2; 531 12; 532 38; 533 12; 534 4; 
 535 1; 536 0; 537 0; 539 0; 540 0; 
 541 0; 542 0; 543 1; 544 2; 545 1; 
 546 1; 547 0; 548 0; 549 0; 555 0; 
 556 0; 557 0; 558 0; 559 0; 560 0; 
 561 0; 562 0; 563 0; 565 0; 575 0; 
 577 0; 578 0; 579 0; 580 0; 581 0; 
 582 0; 583 0; 584 0; 586 0; 587 0; 
 588 0; 589 0; 591 0; 599 0; 600 0; 

Name: M001089_A262003-101-xxx_NA_914991,06_PRED_MDN35_FAME_Etiocholan-17alpha-ol-3-one (1MEOX) (1TMS)
Synon: MST N: Etiocholan-17alpha-ol-3-one (1MEOX) (1TMS)
Synon: RI: 914991,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A262003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A262003-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001089_NA_correct
Synon: METB N: Etiocholan-17alpha-ol-3-one
Synon: METB KEGG: C03917
Synon: METB InChI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12?,14-,15-,16-,17+,18-,19-/m0/s1
Synon: METB InChIKey: NVKAWKQGWWIWPM-ZYKVSKEMSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/307da5d7-1316-4574-b96e-c25b7dd38ba9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H41NO2Si
MW: 391,663
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2268
Num Peaks: 425
 70 253; 71 59; 72 50; 76 189; 77 513; 
 78 108; 79 863; 80 167; 81 543; 82 448; 
 83 144; 84 480; 85 66; 86 29; 87 465; 
 88 49; 89 71; 90 15; 91 792; 92 133; 
 93 549; 94 193; 95 308; 96 130; 97 48; 
 98 36; 99 43; 100 159; 101 116; 102 30; 
 103 71; 104 54; 105 527; 106 148; 107 368; 
 108 225; 109 187; 110 89; 111 35; 112 36; 
 113 73; 114 16; 115 119; 116 53; 117 206; 
 118 87; 119 276; 120 127; 121 143; 122 95; 
 123 43; 124 38; 125 19; 126 46; 127 57; 
 128 90; 129 200; 130 87; 131 244; 132 100; 
 133 195; 134 105; 135 87; 136 42; 137 14; 
 138 98; 139 26; 140 19; 141 47; 142 60; 
 143 145; 144 67; 145 195; 146 95; 150 22; 
 151 13; 152 28; 153 16; 154 13; 155 83; 
 156 33; 157 136; 158 61; 159 171; 160 99; 
 161 106; 162 60; 163 18; 164 25; 165 16; 
 166 13; 167 14; 168 12; 169 35; 170 22; 
 171 109; 172 47; 173 84; 174 49; 175 21; 
 176 30; 177 10; 178 14; 179 7; 180 8; 
 181 14; 182 11; 183 33; 184 19; 185 52; 
 186 30; 187 41; 188 43; 189 16; 190 15; 
 191 4; 192 9; 193 6; 194 6; 195 11; 
 196 9; 197 48; 198 22; 199 49; 200 25; 
 201 23; 202 23; 203 7; 204 9; 205 3; 
 206 6; 207 4; 208 3; 209 6; 210 5; 
 211 52; 212 29; 213 235; 214 110; 215 94; 
 216 30; 217 7; 218 5; 219 2; 220 3; 
 221 2; 222 2; 223 3; 224 4; 225 6; 
 226 11; 227 12; 228 18; 229 10; 230 8; 
 231 5; 232 4; 233 1; 234 2; 235 1; 
 236 2; 237 8; 238 5; 239 10; 240 8; 
 241 6; 242 18; 243 6; 244 5; 245 2; 
 246 6; 247 2; 248 1; 249 1; 250 1; 
 251 2; 252 5; 253 35; 254 28; 255 32; 
 256 10; 257 2; 258 2; 259 1; 260 3; 
 261 1; 262 6; 263 2; 264 1; 265 1; 
 266 1; 267 1; 268 12; 269 11; 270 1000; 
 271 222; 272 30; 273 4; 274 2; 275 1; 
 276 1; 277 1; 278 0; 279 0; 280 0; 
 281 0; 282 0; 283 0; 284 2; 285 1; 
 286 35; 287 8; 288 2; 289 1; 290 1; 
 291 1; 292 1; 293 0; 294 0; 298 0; 
 299 0; 300 20; 301 7; 302 7; 303 4; 
 304 5; 305 7; 306 3; 307 1; 308 1; 
 309 1; 310 1; 311 1; 312 1; 313 1; 
 314 1; 315 1; 316 1; 317 1; 318 1; 
 319 1; 320 1; 321 1; 322 1; 323 1; 
 324 1; 325 1; 326 1; 327 1; 328 1; 
 329 1; 330 2; 331 2; 332 1; 333 1; 
 334 1; 335 1; 336 1; 337 1; 338 1; 
 339 0; 340 0; 341 0; 342 1; 343 1; 
 344 5; 345 4; 346 5; 347 2; 348 1; 
 349 0; 350 0; 351 0; 352 0; 353 0; 
 354 0; 355 0; 356 0; 357 0; 358 2; 
 359 7; 360 285; 361 105; 362 29; 363 6; 
 364 1; 365 0; 366 0; 367 0; 368 0; 
 369 0; 370 0; 374 0; 375 1; 376 34; 
 377 13; 378 4; 379 1; 380 0; 381 0; 
 382 0; 383 0; 384 0; 385 0; 386 0; 
 387 0; 389 0; 390 1; 391 8; 392 3; 
 393 1; 394 0; 396 0; 397 0; 398 0; 
 399 0; 400 0; 401 0; 402 0; 404 0; 
 413 0; 414 0; 415 0; 416 0; 417 0; 
 418 0; 419 0; 429 0; 430 0; 431 0; 
 432 0; 433 0; 434 0; 435 0; 436 0; 
 437 0; 448 0; 449 0; 450 0; 451 0; 
 452 0; 453 0; 454 0; 457 0; 463 0; 
 464 0; 467 0; 468 0; 469 0; 470 0; 
 471 0; 472 0; 473 0; 474 0; 475 0; 
 476 0; 479 0; 482 0; 484 0; 485 0; 
 486 0; 487 0; 488 0; 489 0; 490 0; 
 491 0; 495 0; 496 0; 498 0; 502 0; 
 504 0; 505 0; 506 0; 507 0; 509 0; 
 510 0; 511 0; 522 0; 523 0; 524 0; 
 528 0; 529 0; 530 0; 532 0; 534 0; 
 536 0; 538 0; 539 0; 540 0; 543 0; 
 545 0; 546 0; 547 0; 548 0; 549 0; 
 552 0; 553 0; 555 0; 557 0; 558 0; 
 559 0; 561 0; 563 0; 564 0; 565 0; 
 567 0; 568 0; 571 0; 572 0; 573 0; 
 575 0; 577 0; 582 0; 583 0; 584 0; 
 585 0; 586 0; 587 0; 588 0; 589 0; 
 590 0; 592 0; 593 0; 597 0; 600 0; 

Name: M001090_A262004-101-xxx_NA_902564,81_TRUE_MDN35_FAME_Docosenoic acid, 13-(Z)- (1TMS)
Synon: MST N: Docosenoic acid, 13-(Z)- (1TMS)
Synon: RI: 902564,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A262004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A262004-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001090_NA_correct
Synon: METB N: (13Z)-13-docosenoic acid
Synon: METB N: (13Z)-docos-13-enoic acid
Synon: METB N: (13Z)-Docosenoic acid
Synon: METB N: (Z)-13-docosenoic acid
Synon: METB N: (Z)-docos-13-enoic acid
Synon: METB N: 13-cis-22:1
Synon: METB N: 13-cis-docosenoic acid
Synon: METB N: C22:1, cis-13|cis-13-docosenoic acid
Synon: METB N: cis-13-Docosenoic acid
Synon: METB N: cis-Delta(13)-docosenoic acid
Synon: METB N: cis-eruic acid
Synon: METB N: docos-13c-enoic acid
Synon: METB N: Docosenoic acid, 13-(Z)-
Synon: METB N: Erucasaeure
Synon: METB N: erucic acid
Synon: METB N: Erucic acid
Synon: METB N: Prifac 2990
Synon: METB CAS: 112-86-7
Synon: METB KEGG: C08316
Synon: METB InChI: InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-
Synon: METB InChIKey: DPUOLQHDNGRHBS-KTKRTIGZSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d0f0493f-838d-4db0-a5a8-f1e3bc6423b6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H50O2Si
MW: 410,750
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2269
Num Peaks: 333
 70 123; 71 79; 72 74; 76 134; 77 139; 
 78 18; 79 148; 80 71; 81 433; 82 234; 
 83 367; 84 270; 85 79; 86 21; 87 17; 
 88 11; 89 56; 90 8; 91 55; 92 17; 
 93 97; 94 64; 95 326; 96 391; 97 292; 
 98 235; 99 63; 100 8; 101 22; 102 6; 
 103 11; 104 3; 105 56; 106 13; 107 57; 
 108 38; 109 152; 110 132; 111 110; 112 48; 
 113 17; 114 4; 115 14; 116 108; 117 1000; 
 118 100; 119 70; 120 14; 121 64; 122 24; 
 123 87; 124 59; 125 42; 126 14; 127 11; 
 128 10; 129 973; 130 122; 131 218; 132 265; 
 133 128; 134 49; 135 55; 136 17; 137 59; 
 138 48; 139 25; 140 8; 141 11; 142 8; 
 143 77; 144 13; 145 396; 146 56; 150 10; 
 151 40; 152 58; 153 19; 154 6; 155 24; 
 156 9; 157 26; 158 10; 159 32; 160 6; 
 161 14; 162 6; 163 11; 164 5; 165 23; 
 166 26; 167 12; 168 6; 169 16; 170 9; 
 171 58; 172 20; 173 19; 174 8; 175 9; 
 176 4; 177 6; 178 3; 179 12; 180 12; 
 181 8; 182 3; 183 23; 184 6; 185 116; 
 186 26; 187 24; 188 16; 189 7; 190 3; 
 191 4; 192 3; 193 9; 194 13; 195 6; 
 196 3; 197 6; 198 2; 199 111; 200 22; 
 201 35; 202 7; 203 5; 204 2; 205 3; 
 206 3; 207 10; 208 13; 209 5; 210 2; 
 211 7; 212 2; 213 19; 214 5; 215 7; 
 216 2; 217 2; 218 1; 219 2; 220 3; 
 221 12; 222 15; 223 6; 224 2; 225 6; 
 226 2; 227 18; 228 5; 229 6; 230 2; 
 231 2; 232 1; 233 1; 234 1; 235 13; 
 236 27; 237 7; 238 2; 239 6; 240 2; 
 241 16; 242 4; 243 6; 244 2; 245 2; 
 246 1; 247 1; 248 1; 249 13; 250 8; 
 251 3; 252 1; 253 3; 254 1; 255 12; 
 256 3; 257 6; 258 2; 259 2; 260 1; 
 261 1; 262 1; 263 11; 264 6; 265 3; 
 266 1; 267 3; 268 1; 269 8; 270 2; 
 271 4; 272 1; 273 1; 274 1; 275 0; 
 276 4; 277 12; 278 22; 279 7; 280 2; 
 281 3; 282 1; 283 8; 284 2; 285 3; 
 286 1; 287 1; 288 0; 289 0; 290 0; 
 291 7; 292 6; 293 2; 294 1; 295 3; 
 296 1; 297 8; 298 3; 299 3; 300 1; 
 301 1; 302 3; 303 2; 304 1; 305 1; 
 306 1; 307 0; 308 0; 309 2; 310 1; 
 311 5; 312 2; 313 5; 314 3; 315 1; 
 316 0; 317 0; 318 0; 319 1; 320 37; 
 321 13; 322 2; 323 2; 324 1; 325 2; 
 326 1; 327 3; 328 3; 329 1; 330 0; 
 331 0; 332 0; 333 0; 334 0; 335 0; 
 336 0; 337 1; 338 1; 339 1; 340 1; 
 341 1; 342 2; 343 1; 344 0; 345 0; 
 346 0; 347 0; 348 0; 349 0; 350 0; 
 351 5; 352 3; 353 2; 354 1; 355 1; 
 356 1; 357 0; 358 0; 359 0; 360 0; 
 361 0; 362 0; 363 0; 364 0; 365 1; 
 366 1; 367 4; 368 3; 369 1; 370 0; 
 371 0; 372 0; 373 0; 374 0; 375 0; 
 376 0; 377 0; 378 1; 379 1; 380 1; 
 381 1; 382 0; 383 0; 384 0; 385 0; 
 386 0; 387 0; 388 0; 389 0; 390 0; 
 391 0; 392 0; 393 1; 394 11; 395 114; 
 396 52; 397 16; 398 3; 399 1; 400 0; 
 401 0; 409 1; 410 9; 411 4; 412 1; 
 413 0; 420 0; 421 0; 

Name: M000000_A262005-101-xxx_NA_914856,56_PRED_MDN35_FAME_D262752
Synon: MST N: D262752
Synon: RI: 914856,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A262005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A262005-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/be98f2fc-e6bc-4973-8273-482e33e1b5cf.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2270
Num Peaks: 141
 70 31; 71 55; 72 106; 76 188; 77 184; 
 78 19; 79 29; 80 4; 81 43; 82 6; 
 83 19; 84 39; 85 53; 86 15; 87 49; 
 88 121; 89 237; 90 35; 91 33; 92 7; 
 93 6; 94 4; 95 9; 96 4; 97 12; 
 98 3; 99 61; 100 9; 101 481; 102 113; 
 103 379; 104 36; 105 36; 108 1; 109 6; 
 111 26; 112 2; 113 39; 114 7; 115 110; 
 116 189; 117 318; 118 44; 119 49; 121 5; 
 125 4; 127 20; 128 8; 129 229; 130 60; 
 131 123; 132 17; 133 326; 134 45; 135 49; 
 136 4; 141 13; 142 13; 143 171; 144 26; 
 145 85; 146 16; 150 24; 151 14; 155 12; 
 156 4; 157 32; 158 4; 159 14; 161 13; 
 163 26; 169 21; 170 11; 171 12; 173 10; 
 175 44; 176 10; 177 37; 179 7; 183 7; 
 185 7; 187 5; 189 93; 190 17; 191 114; 
 192 21; 193 12; 201 6; 203 72; 204 105; 
 205 41; 206 9; 207 34; 208 4; 209 3; 
 215 20; 216 6; 217 334; 218 115; 219 1000; 
 220 191; 221 79; 222 9; 223 4; 230 11; 
 231 147; 232 32; 233 55; 234 14; 235 6; 
 236 9; 243 6; 244 2; 245 7; 246 12; 
 247 6; 249 13; 250 4; 257 10; 258 2; 
 259 17; 260 3; 261 12; 291 11; 292 4; 
 293 49; 294 13; 305 17; 306 13; 307 8; 
 309 6; 319 3; 333 5; 335 1; 343 1; 
 351 210; 352 61; 353 16; 446 1; 488 1; 
 592 0; 

Name: M000780_A263001-101-xxx_NA_961645,19_TRUE_MDN35_FAME_Androst-5-en-17-one, 3beta-hydroxy- (1MEOX) (1TMS) MP
Synon: MST N: Androst-5-en-17-one, 3beta-hydroxy- (1MEOX) (1TMS) MP
Synon: RI: 961645,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A263001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A263001-101-xxx_
Synon: MST SEL MASS: 358|268|389|260|374
Synon: METB: M000780_NA_preferred
Synon: METB N: 3-beta-hydroxy-5-androsten-17-on
Synon: METB N: 3beta-Hydroxy-5-androsten-17-one
Synon: METB N: 3-BETA-HYDROXY-5-ANDROSTEN-17-ONE
Synon: METB N: 3beta-hydroxyandrost-5-en-17-one
Synon: METB N: Androst-5-en-17-one, 3-hydroxy-, (3-beta)-
Synon: METB N: Dehydroepiandrosterone
Synon: METB N: Dehydroisoandrosterone
Synon: METB N: Dehydroisodrosterone crystalline
Synon: METB N: DHA
Synon: METB N: DHEA
Synon: METB N: Epiandrosterone, dehydro-
Synon: METB N: Prasterone
Synon: METB N: trans-Dehydroandrosterone
Synon: METB CAS: 53-43-0
Synon: METB KEGG: C01227
Synon: METB InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
Synon: METB InChIKey: FMGSKLZLMKYGDP-USOAJAOKSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/767a6cf9-fe8a-4693-bdc4-aceb23e67c37.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H39NO2Si
MW: 389,648
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2273
Num Peaks: 206
 70 72; 71 22; 72 24; 76 53; 77 226; 
 78 51; 79 368; 80 68; 81 213; 82 131; 
 83 38; 84 300; 85 33; 86 11; 87 24; 
 88 6; 89 29; 90 6; 91 417; 92 68; 
 93 197; 94 74; 95 81; 96 68; 97 27; 
 98 15; 99 17; 100 16; 101 39; 102 9; 
 103 49; 104 29; 105 296; 106 77; 107 131; 
 108 100; 109 72; 110 64; 111 15; 112 17; 
 113 23; 114 6; 115 89; 116 36; 117 140; 
 118 44; 119 180; 120 91; 121 73; 122 50; 
 123 21; 124 16; 125 7; 126 94; 127 30; 
 128 64; 129 1000; 130 165; 131 164; 132 52; 
 133 77; 134 60; 135 28; 136 22; 137 5; 
 138 81; 139 23; 140 24; 141 41; 142 30; 
 143 100; 144 38; 145 96; 146 41; 150 6; 
 151 7; 152 34; 153 18; 154 13; 155 51; 
 156 21; 157 72; 158 32; 159 80; 160 29; 
 161 18; 162 10; 163 4; 164 10; 165 11; 
 166 10; 167 15; 168 11; 169 43; 170 18; 
 171 40; 172 24; 173 17; 174 13; 175 6; 
 176 5; 177 4; 178 13; 179 10; 180 7; 
 181 21; 182 13; 183 26; 184 13; 185 26; 
 186 16; 187 12; 188 11; 189 2; 190 4; 
 191 1; 192 5; 193 7; 194 6; 195 24; 
 196 16; 197 29; 198 13; 199 12; 200 12; 
 201 5; 202 4; 203 1; 204 2; 205 4; 
 206 17; 207 6; 208 4; 209 19; 210 15; 
 211 66; 212 32; 213 50; 214 24; 215 4; 
 220 1; 221 2; 222 2; 223 5; 224 9; 
 225 7; 226 17; 227 7; 228 26; 229 18; 
 230 6; 231 1; 232 2; 235 6; 236 4; 
 237 10; 238 6; 239 2; 240 5; 241 1; 
 242 6; 243 1; 244 6; 245 1; 250 1; 
 251 18; 252 23; 253 22; 254 7; 256 1; 
 257 2; 258 6; 259 26; 260 175; 261 32; 
 262 2; 266 2; 267 6; 268 270; 269 60; 
 270 7; 271 2; 273 1; 284 58; 285 12; 
 286 1; 298 5; 299 38; 300 11; 301 4; 
 302 2; 303 1; 342 4; 343 1; 357 6; 
 358 131; 359 40; 360 11; 361 1; 373 1; 
 374 27; 375 9; 376 1; 388 1; 389 21; 
 390 6; 

Name: M000000_A263002-101-xxx_NA_914441,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 914441,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A263002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A263002-101-xxx_
Synon: MST SEL MASS: 173|518|317|204|103
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b0eda25b-5a9c-45c8-b1f7-d924c6a59caa.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2274
Num Peaks: 35
 79 110; 81 24; 83 133; 91 37; 93 24; 
 103 194; 117 37; 126 49; 129 85; 131 37; 
 133 37; 155 37; 157 24; 173 1000; 174 133; 
 175 49; 191 24; 204 194; 205 37; 206 24; 
 207 24; 217 122; 218 24; 221 12; 230 37; 
 244 12; 317 73; 318 12; 355 37; 356 12; 
 361 12; 513 12; 518 85; 519 37; 520 12; 

Name: M000774_A263005-101-xxx_NA_915764,44_PRED_MDN35_FAME_Neuraminic acid, N-acetyl- (6TMS) (Derivate not found)
Synon: MST N: Neuraminic acid, N-acetyl- (6TMS) (Derivate not found)
Synon: RI: 915764,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A263005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A263005-101-xxx_
Synon: MST SEL MASS: 246|290|361|463|565
Synon: METB: M000774_DL-_correct
Synon: METB N: 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
Synon: METB N: 5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid
Synon: METB N: 5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid
Synon: METB N: 5-Acetylamino-2,4-dihydroxy-6-(1,2,3-trihydroxy-propyl)-tetrahydro-pyran-2-carboxylic acid
Synon: METB N: 5-N-ACETYL-BETA-D-NEURAMINIC ACID
Synon: METB N: beta-Neu5Ac
Synon: METB N: Lactaminic acid
Synon: METB N: N-acetyl-beta-neuraminic acid
Synon: METB N: N-acetylneuraminic acid
Synon: METB N: N-Acetylneuraminic acid
Synon: METB N: NAN
Synon: METB N: Neuraminic acid, N-acetyl-
Synon: METB N: Sialic acid
Synon: METB KEGG: C00270
Synon: METB InChI: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)
Synon: METB InChIKey: SQVRNKJHWKZAKO-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Nonulosonic)
Synon: METB: M000774_D-_preferred
Synon: METB N: 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
Synon: METB N: 5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid
Synon: METB N: 5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid
Synon: METB N: 5-Acetylamino-2,4-dihydroxy-6-(1,2,3-trihydroxy-propyl)-tetrahydro-pyran-2-carboxylic acid
Synon: METB N: 5-N-ACETYL-BETA-D-NEURAMINIC ACID
Synon: METB N: beta-Neu5Ac
Synon: METB N: Lactaminic acid
Synon: METB N: N-acetyl-beta-neuraminic acid
Synon: METB N: N-acetylneuraminic acid
Synon: METB N: N-Acetylneuraminic acid
Synon: METB N: NAN
Synon: METB N: Neuraminic acid, N-acetyl-
Synon: METB N: Sialic acid
Synon: METB CAS: 131-48-6
Synon: METB KEGG: C00270
Synon: METB InChI: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
Synon: METB InChIKey: SQVRNKJHWKZAKO-PFQGKNLYSA-N
Synon: METB CLASS: Acid (Nonulosonic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/40d0960b-0144-4296-8098-89f919057855.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C29H67NO9Si6
MW: 742,357
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2275
Num Peaks: 343
 71 3; 77 8; 80 7; 82 7; 86 6; 
 93 3; 94 3; 96 21; 97 4; 98 13; 
 100 13; 103 260; 104 23; 105 14; 107 10; 
 108 6; 109 3; 110 4; 113 15; 114 31; 
 115 31; 116 145; 117 204; 118 33; 119 17; 
 120 3; 121 4; 122 10; 123 12; 124 5; 
 125 3; 126 42; 127 12; 128 35; 129 106; 
 131 118; 132 80; 133 298; 134 41; 135 19; 
 136 4; 137 4; 138 9; 142 26; 143 57; 
 144 56; 146 7; 151 10; 152 8; 153 13; 
 154 24; 155 35; 156 41; 157 55; 159 14; 
 161 10; 162 2; 163 28; 165 6; 166 9; 
 167 24; 168 27; 169 20; 170 33; 171 53; 
 172 49; 173 76; 174 31; 175 19; 176 5; 
 179 7; 180 8; 181 26; 182 20; 183 37; 
 184 31; 185 11; 186 77; 189 60; 190 32; 
 191 45; 192 12; 193 14; 194 14; 195 28; 
 198 27; 199 10; 200 39; 201 13; 202 12; 
 203 57; 204 138; 205 335; 206 68; 207 68; 
 208 13; 209 15; 210 34; 211 12; 212 16; 
 213 17; 214 48; 215 25; 217 889; 218 192; 
 219 80; 221 36; 222 15; 223 16; 224 9; 
 226 9; 227 130; 228 28; 229 56; 230 49; 
 231 26; 232 27; 233 8; 234 4; 235 2; 
 236 5; 237 16; 238 6; 239 10; 240 20; 
 241 14; 242 14; 243 20; 244 19; 245 26; 
 246 1000; 247 220; 248 108; 249 19; 250 6; 
 251 6; 252 3; 253 48; 254 22; 255 11; 
 256 16; 257 7; 258 155; 259 120; 260 57; 
 261 30; 262 9; 263 6; 264 3; 266 3; 
 267 6; 268 14; 270 24; 271 89; 272 72; 
 273 20; 274 29; 275 10; 276 6; 277 26; 
 278 11; 279 8; 280 3; 283 22; 284 58; 
 285 33; 286 16; 287 15; 288 12; 289 10; 
 290 364; 291 123; 292 47; 293 15; 294 8; 
 295 8; 296 5; 297 18; 299 6; 300 79; 
 301 22; 302 11; 303 6; 304 4; 305 33; 
 306 15; 307 41; 308 12; 309 9; 310 5; 
 312 29; 313 64; 314 39; 315 13; 317 10; 
 318 18; 319 190; 320 66; 321 34; 322 10; 
 323 4; 324 2; 325 11; 326 6; 327 7; 
 328 6; 329 13; 330 66; 331 24; 332 15; 
 333 6; 334 3; 335 5; 336 2; 338 3; 
 339 6; 340 9; 341 6; 342 8; 343 6; 
 344 116; 345 35; 346 15; 347 9; 348 31; 
 349 11; 350 7; 352 4; 353 4; 354 6; 
 355 10; 356 7; 357 4; 358 10; 359 9; 
 360 20; 361 234; 362 63; 363 27; 364 7; 
 365 3; 366 2; 368 2; 369 6; 371 2; 
 373 57; 374 56; 375 25; 376 10; 377 4; 
 378 2; 379 3; 381 2; 383 3; 384 3; 
 385 17; 386 9; 387 8; 388 7; 390 30; 
 391 11; 397 16; 398 5; 399 3; 400 2; 
 401 3; 402 18; 403 30; 404 23; 405 10; 
 408 2; 410 3; 412 4; 413 3; 414 2; 
 415 8; 416 9; 417 9; 418 4; 419 98; 
 420 33; 422 4; 426 2; 427 3; 429 3; 
 430 3; 431 3; 433 8; 434 22; 435 9; 
 436 4; 437 2; 441 2; 443 5; 444 5; 
 445 6; 447 3; 448 3; 449 2; 450 2; 
 452 2; 454 2; 459 5; 463 110; 464 39; 
 466 5; 467 2; 469 3; 470 2; 473 2; 
 475 10; 476 6; 477 3; 478 2; 480 18; 
 481 8; 482 4; 485 3; 486 2; 487 3; 
 488 2; 491 2; 500 2; 501 4; 502 3; 
 503 2; 505 3; 506 6; 508 2; 517 2; 
 521 10; 522 4; 523 3; 533 4; 535 6; 
 536 65; 537 28; 539 4; 544 2; 559 2; 
 563 2; 565 92; 568 6; 

Name: M000780_A263006-101-xxx_NA_958862,56_TRUE_MDN35_FAME_Androst-5-en-17-one, 3beta-hydroxy- (1TMS)
Synon: MST N: Androst-5-en-17-one, 3beta-hydroxy- (1TMS)
Synon: RI: 958862,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A263006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A263006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000780_NA_correct
Synon: METB N: 3-beta-hydroxy-5-androsten-17-on
Synon: METB N: 3beta-Hydroxy-5-androsten-17-one
Synon: METB N: 3-BETA-HYDROXY-5-ANDROSTEN-17-ONE
Synon: METB N: 3beta-hydroxyandrost-5-en-17-one
Synon: METB N: Androst-5-en-17-one, 3-hydroxy-, (3-beta)-
Synon: METB N: Dehydroepiandrosterone
Synon: METB N: Dehydroisoandrosterone
Synon: METB N: Dehydroisodrosterone crystalline
Synon: METB N: DHA
Synon: METB N: DHEA
Synon: METB N: Epiandrosterone, dehydro-
Synon: METB N: Prasterone
Synon: METB N: trans-Dehydroandrosterone
Synon: METB CAS: 53-43-0
Synon: METB KEGG: C01227
Synon: METB InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
Synon: METB InChIKey: FMGSKLZLMKYGDP-USOAJAOKSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4f98414e-4a73-4944-904b-8d8559679bda.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H36O2Si
MW: 360,606
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2276
Num Peaks: 226
 70 8; 71 10; 72 14; 76 40; 77 158; 
 78 38; 79 205; 80 23; 81 97; 82 11; 
 83 14; 85 13; 86 4; 87 6; 88 2; 
 89 16; 90 4; 91 271; 92 42; 93 137; 
 94 29; 95 66; 96 6; 97 77; 98 13; 
 99 13; 100 2; 101 31; 102 10; 103 35; 
 104 15; 105 166; 106 34; 107 81; 108 17; 
 109 32; 110 7; 111 7; 112 1; 113 10; 
 114 2; 115 65; 116 33; 117 73; 118 23; 
 119 106; 120 31; 121 63; 122 13; 123 16; 
 124 3; 125 3; 126 3; 127 15; 128 52; 
 129 1000; 130 140; 131 104; 132 31; 133 41; 
 134 12; 135 33; 136 5; 137 9; 139 1; 
 141 27; 142 20; 143 77; 144 21; 145 59; 
 146 16; 150 3; 151 6; 152 6; 153 9; 
 154 6; 155 24; 156 12; 157 45; 158 16; 
 159 45; 160 10; 161 17; 162 3; 163 6; 
 164 3; 165 7; 166 3; 167 8; 168 5; 
 169 16; 170 6; 171 31; 172 60; 173 28; 
 174 14; 175 8; 176 5; 177 5; 178 3; 
 179 3; 180 2; 181 10; 182 5; 183 11; 
 184 4; 185 17; 186 8; 187 11; 188 3; 
 189 6; 190 1; 193 2; 194 1; 195 8; 
 196 4; 197 10; 198 5; 199 36; 200 8; 
 201 5; 202 3; 203 5; 204 0; 205 1; 
 206 0; 208 1; 209 3; 210 2; 211 9; 
 212 4; 213 39; 214 20; 215 8; 216 2; 
 217 1; 218 1; 219 1; 220 1; 221 1; 
 222 1; 223 1; 224 1; 225 1; 226 3; 
 227 8; 228 5; 229 5; 230 22; 231 44; 
 232 9; 233 2; 234 1; 235 1; 236 1; 
 237 8; 238 3; 239 1; 241 4; 242 6; 
 243 2; 244 2; 245 1; 246 2; 248 1; 
 251 1; 252 3; 253 5; 254 2; 255 27; 
 256 6; 257 1; 259 0; 262 1; 269 3; 
 270 35; 271 8; 273 1; 275 0; 289 1; 
 290 1; 292 0; 294 0; 296 0; 298 0; 
 301 3; 303 2; 304 36; 305 11; 306 3; 
 322 0; 325 0; 330 0; 332 1; 344 1; 
 345 10; 346 4; 347 0; 348 1; 350 0; 
 360 24; 361 9; 362 2; 363 1; 376 0; 
 382 0; 383 0; 385 0; 394 0; 403 0; 
 420 0; 421 0; 435 1; 444 0; 477 0; 
 487 0; 503 0; 507 0; 514 0; 518 0; 
 532 0; 552 0; 565 0; 577 0; 587 0; 
 599 0; 

Name: M001091_A263007-101-xxx_NA_936430,56_TRUE_MDN35_FAME_Adenosine, 2'-deoxy- (3TMS)
Synon: MST N: Adenosine, 2'-deoxy- (3TMS)
Synon: RI: 936430,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A263007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A263007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001091_NA_correct
Synon: METB N: (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
Synon: METB N: 2'-deoxyadenosine
Synon: METB N: 5-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL
Synon: METB N: 9-(2-Deoxy-beta-D-erythro-pentofuranosyl)adenine
Synon: METB N: 9-(2-deoxy-beta-D-ribofuranosyl)-9H-purin-6-amine
Synon: METB N: adenine deoxyribonucleoside
Synon: METB N: Adenosine, 2'-deoxy-
Synon: METB N: adenyldeoxyriboside
Synon: METB N: dA
Synon: METB N: Deoxyadenosine
Synon: METB KEGG: C00559
Synon: METB InChI: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
Synon: METB InChIKey: OLXZPDWKRNYJJZ-RRKCRQDMSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6e2bb024-d963-4710-adb0-c9f4b1f75d01.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H37N5O3Si3
MW: 467,786
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2277
Num Peaks: 325
 70 40; 71 40; 72 84; 76 38; 77 41; 
 78 7; 79 11; 80 18; 81 441; 82 37; 
 83 24; 84 141; 85 100; 86 31; 87 31; 
 88 14; 89 35; 90 5; 91 5; 92 9; 
 93 12; 94 9; 95 19; 96 23; 97 21; 
 98 20; 99 101; 100 36; 101 146; 102 20; 
 103 851; 104 82; 105 43; 106 6; 107 9; 
 108 26; 109 30; 110 35; 111 114; 112 18; 
 113 47; 114 9; 115 32; 116 26; 117 168; 
 118 23; 119 32; 120 9; 121 8; 122 10; 
 123 20; 124 11; 125 23; 126 7; 127 35; 
 128 7; 129 93; 130 16; 131 44; 132 11; 
 133 100; 134 20; 135 41; 136 18; 137 27; 
 138 34; 139 8; 140 4; 141 10; 142 38; 
 143 45; 144 9; 145 75; 146 12; 150 18; 
 151 19; 152 9; 153 5; 154 3; 155 116; 
 156 21; 157 30; 158 7; 159 6; 160 3; 
 161 9; 162 32; 163 12; 164 79; 165 192; 
 166 52; 167 13; 168 3; 169 96; 170 98; 
 171 47; 172 11; 173 6; 174 7; 175 10; 
 176 36; 177 19; 178 13; 179 10; 180 100; 
 181 27; 182 8; 183 2; 184 1; 185 2; 
 186 1; 187 2; 188 5; 189 41; 190 28; 
 191 40; 192 1000; 193 160; 194 47; 195 6; 
 196 2; 197 2; 198 3; 199 3; 200 3; 
 201 3; 202 7; 203 6; 204 10; 205 11; 
 206 96; 207 911; 208 619; 209 124; 210 28; 
 211 3; 212 1; 213 0; 214 1; 215 8; 
 216 4; 217 74; 218 114; 219 44; 220 19; 
 221 13; 222 7; 223 4; 224 2; 225 1; 
 226 1; 227 1; 228 1; 229 1; 230 3; 
 231 6; 232 10; 233 14; 234 60; 235 18; 
 236 396; 237 134; 238 32; 239 7; 240 1; 
 241 0; 242 1; 243 3; 244 3; 245 12; 
 246 10; 247 3; 248 3; 249 6; 250 5; 
 251 2; 252 1; 253 1; 254 0; 255 0; 
 257 0; 258 1; 259 4; 260 5; 261 3; 
 262 5; 263 2; 264 27; 265 8; 266 8; 
 267 2; 268 1; 269 0; 270 0; 271 0; 
 272 2; 273 0; 274 3; 275 1; 276 1; 
 277 1; 278 4; 279 13; 280 20; 281 6; 
 282 4; 283 1; 284 0; 286 0; 287 2; 
 288 4; 289 1; 290 2; 291 1; 292 2; 
 293 1; 294 1; 295 1; 296 1; 297 0; 
 298 0; 299 0; 302 0; 303 0; 304 1; 
 305 1; 306 5; 307 3; 308 3; 309 2; 
 310 1; 311 0; 312 0; 313 0; 314 0; 
 316 0; 317 0; 318 0; 319 0; 320 1; 
 321 1; 322 4; 323 2; 324 1; 325 0; 
 327 0; 328 0; 329 0; 330 0; 331 0; 
 332 0; 333 0; 334 6; 335 5; 336 3; 
 337 1; 338 0; 339 0; 340 0; 344 0; 
 345 0; 346 1; 347 0; 348 4; 349 10; 
 350 7; 351 7; 352 2; 353 1; 354 0; 
 355 0; 356 0; 357 0; 358 0; 359 1; 
 360 1; 361 0; 362 6; 363 2; 364 5; 
 365 2; 366 1; 367 0; 368 0; 369 0; 
 370 0; 371 0; 372 0; 373 0; 374 0; 
 375 0; 376 1; 377 6; 378 3; 379 1; 
 380 0; 381 0; 384 0; 387 0; 388 0; 
 389 0; 394 0; 406 0; 422 0; 423 0; 
 424 0; 425 0; 436 0; 438 0; 439 1; 
 440 0; 441 0; 451 1; 452 11; 453 5; 
 454 2; 455 1; 456 0; 465 0; 466 2; 
 467 22; 468 11; 469 5; 470 1; 471 0; 

Name: M000825_A263008-101-xxx_NA_916616,12_PRED_MDN35_FAME_Gibberellin A7 (2TMS)
Synon: MST N: Gibberellin A7 (2TMS)
Synon: RI: 916616,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A263008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A263008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000825_ (1.alpha.,2.beta.,4a.alpha.,4b.beta.,10.beta.)-_correct
Synon: METB N: GA7
Synon: METB N: Gibb-3-ene-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-
Synon: METB N: Gibberellin A7
Synon: METB CAS: 510-75-8
Synon: METB KEGG: C00859
Synon: METB CLASS: Terpenoid (Gibberellin)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bf565e19-f3c3-414a-8793-afa5102f8cb6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2278
Num Peaks: 508
 70 30; 71 31; 72 116; 76 323; 77 510; 
 78 84; 79 266; 80 24; 81 123; 82 20; 
 83 40; 84 6; 85 30; 86 9; 87 20; 
 88 11; 89 95; 90 38; 91 558; 92 76; 
 93 118; 94 13; 95 32; 96 14; 97 30; 
 98 11; 99 34; 100 9; 101 27; 102 26; 
 103 155; 104 52; 105 207; 106 31; 107 29; 
 108 7; 109 19; 110 6; 111 22; 112 3; 
 113 28; 114 11; 115 296; 116 84; 117 225; 
 118 64; 119 164; 120 58; 121 35; 122 7; 
 123 7; 124 2; 125 11; 126 15; 127 85; 
 128 249; 129 281; 130 64; 131 159; 132 62; 
 133 130; 134 46; 135 35; 136 5; 137 7; 
 138 3; 139 33; 140 14; 141 253; 142 121; 
 143 217; 144 40; 145 57; 146 14; 150 23; 
 151 44; 152 123; 153 172; 154 92; 155 239; 
 156 93; 157 195; 158 41; 159 43; 160 11; 
 161 16; 162 12; 163 30; 164 22; 165 297; 
 166 145; 167 161; 168 72; 169 105; 170 45; 
 171 48; 172 18; 173 12; 174 5; 175 16; 
 176 18; 177 38; 178 175; 179 320; 180 199; 
 181 286; 182 107; 183 72; 184 30; 185 37; 
 186 13; 187 20; 188 7; 189 35; 190 24; 
 191 78; 192 81; 193 448; 194 235; 195 156; 
 196 53; 197 52; 198 27; 199 66; 200 21; 
 201 18; 202 14; 203 27; 204 16; 205 41; 
 206 59; 207 154; 208 61; 209 78; 210 63; 
 211 43; 212 12; 213 17; 214 11; 215 21; 
 216 12; 217 26; 218 15; 219 34; 220 26; 
 221 581; 222 1000; 223 418; 224 72; 225 27; 
 226 10; 227 20; 228 15; 229 29; 230 17; 
 231 31; 232 16; 233 21; 234 9; 235 46; 
 236 15; 237 46; 238 49; 239 53; 240 16; 
 241 11; 242 7; 243 30; 244 78; 245 30; 
 246 12; 247 7; 248 18; 249 53; 250 70; 
 251 97; 252 26; 253 27; 254 13; 255 30; 
 256 26; 257 21; 258 12; 259 47; 260 12; 
 261 7; 262 4; 263 5; 264 6; 265 15; 
 266 50; 267 46; 268 24; 269 42; 270 21; 
 271 24; 272 12; 273 7; 274 9; 275 5; 
 276 9; 277 8; 278 4; 279 19; 280 8; 
 281 42; 282 19; 283 32; 284 25; 285 15; 
 286 6; 287 6; 288 5; 289 3; 290 2; 
 291 1; 292 1; 293 3; 294 26; 295 124; 
 296 53; 297 79; 298 26; 299 14; 300 14; 
 301 7; 302 2; 303 3; 304 2; 305 2; 
 306 2; 307 2; 308 2; 309 11; 310 26; 
 311 231; 312 154; 313 67; 314 21; 315 7; 
 316 5; 317 2; 318 3; 319 1; 320 2; 
 321 1; 322 1; 323 29; 324 13; 325 26; 
 326 10; 327 41; 328 25; 329 11; 330 5; 
 331 3; 332 3; 333 2; 334 3; 335 0; 
 336 1; 337 1; 338 12; 339 332; 340 145; 
 341 73; 342 20; 343 21; 344 9; 345 7; 
 346 3; 347 2; 348 1; 349 1; 352 1; 
 353 1; 354 2; 355 12; 356 155; 357 64; 
 358 21; 359 6; 360 3; 361 3; 362 2; 
 363 1; 364 1; 366 1; 367 0; 368 3; 
 369 25; 370 8; 371 2; 372 2; 373 3; 
 374 0; 375 1; 376 2; 377 2; 378 1; 
 379 1; 380 1; 382 1; 383 3; 384 44; 
 385 17; 386 7; 387 1; 388 1; 389 1; 
 390 2; 391 1; 392 1; 393 2; 394 0; 
 395 0; 396 0; 397 1; 398 0; 399 0; 
 400 1; 401 2; 402 2; 403 1; 404 2; 
 405 2; 406 1; 407 2; 408 1; 409 1; 
 410 1; 411 1; 412 1; 413 5; 414 2; 
 415 2; 416 2; 417 0; 418 0; 419 2; 
 420 1; 421 2; 422 1; 423 0; 424 2; 
 425 1; 427 2; 428 6; 429 5; 430 4; 
 431 2; 432 1; 434 1; 435 0; 436 2; 
 437 0; 438 0; 439 0; 440 1; 441 1; 
 442 0; 443 1; 444 0; 445 0; 446 1; 
 447 1; 448 1; 449 0; 450 1; 451 1; 
 452 2; 453 1; 454 1; 455 1; 456 2; 
 457 3; 458 5; 459 35; 460 18; 461 6; 
 462 3; 463 1; 464 1; 465 1; 466 0; 
 467 1; 468 1; 469 1; 470 0; 471 0; 
 472 1; 473 2; 474 4; 475 2; 476 2; 
 477 1; 478 1; 479 1; 480 0; 481 0; 
 482 2; 483 1; 484 1; 485 1; 486 1; 
 487 1; 488 2; 489 1; 490 1; 491 0; 
 492 1; 493 1; 494 1; 496 1; 497 1; 
 498 1; 499 1; 501 1; 503 1; 504 0; 
 506 0; 507 1; 508 0; 509 1; 510 2; 
 511 1; 512 1; 513 0; 514 1; 515 1; 
 516 1; 517 0; 518 1; 519 1; 520 1; 
 521 1; 522 0; 523 0; 524 1; 525 1; 
 526 1; 527 0; 528 1; 529 1; 530 1; 
 531 1; 532 3; 533 1; 535 1; 536 1; 
 537 1; 538 1; 539 1; 540 0; 541 2; 
 542 1; 543 0; 544 1; 547 1; 548 1; 
 549 0; 550 2; 551 1; 552 2; 553 1; 
 555 1; 556 0; 557 2; 558 1; 560 1; 
 561 2; 562 1; 563 2; 564 1; 565 1; 
 566 1; 567 0; 568 1; 569 1; 570 1; 
 571 1; 572 2; 573 0; 574 0; 575 0; 
 576 0; 577 1; 578 1; 579 1; 581 0; 
 582 1; 583 1; 584 1; 585 1; 586 1; 
 587 1; 588 0; 589 2; 590 1; 591 1; 
 592 1; 593 3; 594 1; 595 1; 596 1; 
 597 1; 598 0; 600 1; 

Name: M000000_A263009-101-xxx_NA_915200,5_PRED_MDN35_FAME_Unknown#sst-cgl-121
Synon: MST N: Unknown#sst-cgl-121
Synon: RI: 915200,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A263009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A263009-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7b016092-12d5-463a-a094-1370c82a510c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2279
Num Peaks: 185
 71 3; 76 2; 77 4; 78 3; 81 7; 
 82 2; 83 6; 87 2; 88 2; 90 2; 
 92 2; 95 4; 96 2; 97 5; 99 6; 
 100 3; 101 5; 103 147; 105 8; 109 3; 
 111 5; 114 2; 115 3; 117 31; 118 5; 
 119 5; 121 2; 127 3; 128 1; 129 88; 
 130 11; 131 24; 132 4; 133 14; 135 7; 
 142 5; 143 17; 144 2; 145 9; 150 4; 
 152 2; 153 2; 155 14; 158 4; 164 2; 
 165 2; 167 5; 169 97; 170 20; 173 4; 
 174 1; 176 1; 177 4; 180 2; 183 5; 
 186 2; 187 2; 189 20; 190 3; 191 30; 
 192 8; 193 4; 195 3; 198 2; 201 2; 
 204 76; 205 25; 206 9; 207 5; 210 2; 
 214 1; 215 3; 217 115; 218 17; 219 12; 
 220 3; 222 2; 227 3; 228 2; 229 3; 
 230 8; 231 16; 232 4; 233 6; 236 1; 
 239 2; 241 3; 243 25; 244 7; 245 14; 
 249 1; 254 2; 255 3; 257 1000; 258 219; 
 259 98; 260 16; 263 1; 264 1; 268 1; 
 269 2; 270 3; 271 32; 272 4; 274 2; 
 275 1; 277 1; 278 1; 280 1; 283 3; 
 284 1; 285 3; 286 1; 287 1; 288 1; 
 289 2; 290 1; 291 5; 292 2; 293 2; 
 294 1; 300 5; 305 8; 306 4; 309 1; 
 312 1; 315 2; 317 5; 318 2; 319 7; 
 321 2; 325 1; 326 1; 328 1; 333 4; 
 334 1; 338 1; 342 1; 343 1; 345 11; 
 346 3; 347 2; 348 1; 349 1; 355 1; 
 359 5; 360 6; 361 39; 363 5; 364 2; 
 373 3; 377 3; 379 2; 387 2; 389 1; 
 393 1; 395 1; 399 1; 400 1; 404 1; 
 408 1; 411 1; 425 1; 431 1; 433 1; 
 434 1; 435 2; 463 1; 465 1; 468 1; 
 471 1; 479 1; 483 1; 484 1; 505 1; 
 507 1; 510 1; 514 1; 518 1; 531 1; 
 533 1; 546 1; 554 1; 566 1; 568 1; 

Name: M000044_A264001-101-xxx_NA_841296,94_TRUE_MDN35_FAME_Sucrose (8TMS)
Synon: MST N: Sucrose (8TMS)
Synon: RI: 841296,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A264001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A264001-101-xxx_
Synon: MST SEL MASS: 437|451|361|319|157
Synon: METB: M000044_DL-_correct
Synon: METB N: 2-(3,4-Dihydroxy-2,5-bis-hydroxymethyl-tetrahydro-furan-2-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
Synon: METB N: 2-beta-D-Fructofuranosyl-1-alpha-D-glucopyranoside
Synon: METB N: alpha-D-Glc-(1->2)-beta-D-Fru
Synon: METB N: beta-D-Fructofuranosyl-alpha-D-glucopyranoside
Synon: METB N: beta-D-Fruf-2,1-alpha-D-Glcp
Synon: METB N: D()-Saccharose
Synon: METB N: Sucrose
Synon: METB CAS: 57-50-1
Synon: METB KEGG: C00089
Synon: METB MAPMAN: sucrose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2
Synon: METB InChIKey: CZMRCDWAGMRECN-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/19eba91e-4d0e-493e-8297-3466769c0c1b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C36H86O11Si8
MW: 919,746
CAS#: NA
Comment: consensus spectrum of 29 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2281
Num Peaks: 166
 70 8; 71 11; 72 57; 76 18; 77 26; 
 81 69; 82 10; 83 24; 85 21; 87 22; 
 88 13; 89 50; 97 12; 99 23; 101 57; 
 102 33; 103 709; 104 70; 105 33; 109 40; 
 111 18; 113 34; 114 8; 115 24; 116 26; 
 117 164; 118 18; 119 21; 125 7; 127 21; 
 129 524; 130 69; 131 107; 132 17; 133 163; 
 134 24; 135 18; 139 16; 140 5; 141 25; 
 142 24; 143 92; 144 13; 145 25; 150 14; 
 151 13; 153 19; 154 6; 155 78; 156 15; 
 157 99; 158 14; 159 16; 161 10; 163 19; 
 164 3; 167 7; 169 509; 170 74; 171 42; 
 172 6; 173 19; 174 5; 175 17; 177 19; 
 181 10; 182 4; 183 33; 184 5; 185 10; 
 187 7; 189 110; 190 26; 191 175; 192 32; 
 193 17; 199 16; 201 11; 202 6; 203 41; 
 204 93; 205 78; 206 20; 207 20; 208 4; 
 215 35; 216 12; 217 841; 218 213; 219 98; 
 220 17; 221 42; 222 10; 223 6; 227 13; 
 228 4; 229 56; 230 66; 231 49; 232 16; 
 233 18; 234 6; 239 4; 241 16; 242 6; 
 243 211; 244 52; 245 58; 246 15; 247 18; 
 248 4; 255 9; 257 61; 258 14; 259 26; 
 260 6; 263 4; 265 5; 271 274; 272 65; 
 273 38; 274 8; 275 4; 277 5; 289 5; 
 291 25; 292 8; 293 11; 294 4; 303 7; 
 304 5; 305 26; 306 11; 307 7; 317 10; 
 318 6; 319 100; 320 39; 321 17; 322 5; 
 331 48; 332 20; 333 12; 334 4; 345 14; 
 346 6; 347 11; 348 4; 349 3; 360 41; 
 361 1000; 362 420; 363 219; 364 51; 365 15; 
 435 7; 436 14; 437 205; 438 87; 439 46; 
 440 13; 441 5; 450 14; 451 86; 452 39; 
 453 19; 

Name: M000000_A264005-101-xxx_NA_914961,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 914961,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A264005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A264005-101-xxx_
Synon: MST SEL MASS: 289|361|437|217|199
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/de98f3a3-8a77-47c1-bf30-a0edda2449a4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2282
Num Peaks: 162
 71 56; 76 20; 81 60; 82 43; 85 76; 
 87 36; 88 53; 92 66; 94 20; 97 212; 
 99 66; 101 30; 103 1000; 104 56; 105 46; 
 107 17; 108 17; 110 36; 111 43; 115 46; 
 116 33; 117 222; 125 17; 127 129; 129 619; 
 130 63; 131 172; 133 166; 138 17; 143 83; 
 145 89; 155 146; 157 212; 158 43; 159 53; 
 164 17; 166 33; 169 450; 170 79; 171 66; 
 172 40; 173 60; 175 36; 176 36; 182 36; 
 183 56; 185 46; 189 96; 190 17; 191 252; 
 194 13; 199 242; 200 40; 201 20; 203 17; 
 204 162; 205 96; 206 36; 208 40; 209 43; 
 211 20; 214 23; 215 20; 217 947; 218 149; 
 219 103; 220 13; 226 10; 229 33; 230 70; 
 231 83; 233 30; 239 13; 243 132; 244 40; 
 245 56; 246 46; 247 33; 250 17; 253 33; 
 254 26; 257 70; 258 26; 259 132; 260 13; 
 263 17; 269 20; 271 149; 273 119; 275 119; 
 276 26; 277 10; 287 17; 288 70; 289 990; 
 290 219; 291 142; 292 26; 295 13; 297 13; 
 312 20; 317 10; 319 56; 322 10; 326 13; 
 330 17; 331 66; 332 33; 333 26; 335 13; 
 340 17; 351 10; 361 682; 362 222; 363 119; 
 364 46; 365 209; 366 63; 367 33; 371 10; 
 376 20; 377 17; 378 56; 379 119; 380 30; 
 381 17; 387 10; 395 17; 400 13; 402 10; 
 408 13; 413 10; 419 10; 426 13; 439 10; 
 449 17; 464 10; 468 20; 472 17; 476 13; 
 485 10; 488 10; 507 13; 509 20; 514 7; 
 520 10; 527 7; 533 10; 539 13; 544 10; 
 547 10; 556 13; 559 10; 562 10; 565 10; 
 572 10; 573 13; 574 10; 579 10; 582 10; 
 587 13; 592 20; 

Name: M000705_A264006-101-xxx_NA_916753,75_PRED_MDN35_FAME_Tricosanoic acid methyl ester, n-
Synon: MST N: Tricosanoic acid methyl ester, n-
Synon: RI: 916753,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A264006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A264006-101-xxx_
Synon: MST SEL MASS: 368|325|74|87|143
Synon: METB: M000705_n-_preferred
Synon: METB N: Tricosanoic acid methyl ester
Synon: METB N: Tricosanoic acid methyl ester, n-
Synon: METB CAS: 2433-97-8
Synon: METB InChI: InChI=1S/C24H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-2/h3-23H2,1-2H3
Synon: METB InChIKey: VORKGRIRMPBCCZ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ffdf5aad-7f50-410b-ae3f-fafbe527e4bc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H48O2
MW: 368,638
CAS#: 2433-97-8
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2283
Num Peaks: 24
 71 150; 81 46; 83 161; 84 58; 87 1000; 
 88 73; 95 47; 97 142; 101 90; 109 21; 
 111 50; 115 30; 129 118; 130 30; 143 355; 
 157 42; 185 52; 199 84; 213 41; 227 30; 
 255 36; 269 62; 325 110; 368 143; 

Name: M001170_A264007-101-xxx_NA_976590,75_TRUE_MDN35_FAME_Senecionine (1TMS) BP1
Synon: MST N: Senecionine (1TMS) BP1
Synon: RI: 976590,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A264007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A264007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001170_NA_correct
Synon: METB N: B000995
Synon: METB N: Senecionine
Synon: METB CAS: 130-01-8
Synon: METB KEGG: C06176
Synon: METB InChI: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14+,15+,18+/m0/s1
Synon: METB InChIKey: HKODIGSRFALUTA-RCDLFFMESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5428d192-574c-48fa-bb68-f6abe3b586d3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H32NO5Si
MW: 406,569
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2284
Num Peaks: 207
 70 10; 71 29; 72 28; 76 51; 77 147; 
 78 76; 79 175; 80 320; 81 160; 82 70; 
 83 216; 84 27; 85 20; 86 9; 87 11; 
 88 9; 89 70; 90 47; 91 116; 92 75; 
 93 701; 94 399; 95 75; 96 14; 97 20; 
 98 6; 99 12; 100 8; 101 30; 102 6; 
 103 340; 104 74; 105 52; 106 714; 107 133; 
 108 213; 109 59; 110 17; 111 20; 112 6; 
 113 9; 114 2; 115 4; 116 73; 117 133; 
 118 315; 119 898; 120 1000; 121 117; 122 20; 
 123 8; 124 10; 125 46; 126 8; 127 8; 
 128 2; 129 6; 130 4; 131 4; 132 12; 
 133 7; 134 28; 135 26; 136 273; 137 39; 
 138 13; 139 8; 140 22; 141 76; 142 15; 
 143 4; 144 2; 145 2; 146 4; 150 8; 
 151 5; 152 15; 153 138; 154 21; 155 9; 
 156 5; 157 12; 158 3; 159 2; 160 4; 
 161 1; 162 3; 163 5; 164 5; 165 7; 
 166 12; 167 6; 168 29; 169 7; 170 3; 
 171 2; 172 2; 173 1; 174 3; 175 1; 
 176 2; 177 1; 178 2; 179 3; 180 7; 
 181 10; 182 24; 183 67; 184 13; 185 6; 
 186 1; 187 0; 188 1; 189 1; 190 4; 
 191 1; 192 5; 193 2; 194 5; 195 4; 
 196 8; 197 4; 198 2; 199 1; 200 1; 
 201 1; 202 2; 203 1; 204 1; 205 1; 
 206 11; 207 18; 208 69; 209 31; 210 15; 
 211 5; 212 3; 213 1; 214 1; 215 0; 
 216 1; 217 1; 218 17; 219 4; 220 5; 
 221 1; 222 0; 223 1; 224 5; 225 3; 
 226 9; 227 3; 228 1; 229 0; 232 0; 
 234 6; 235 1; 236 1; 238 0; 239 1; 
 240 0; 243 0; 244 0; 246 1; 248 0; 
 251 0; 253 0; 254 0; 255 1; 256 0; 
 258 0; 260 0; 265 0; 271 1; 272 1; 
 273 0; 274 1; 275 0; 289 0; 294 3; 
 295 1; 296 1; 297 0; 298 0; 302 1; 
 304 1; 306 0; 307 4; 308 251; 309 65; 
 310 18; 311 3; 312 0; 316 3; 317 69; 
 318 18; 319 3; 320 0; 336 0; 377 0; 
 380 0; 392 1; 394 0; 406 1; 407 4; 
 408 1; 474 0; 

Name: M000000_A264008-101-xxx_NA_918838,12_PRED_MDN35_FAME_Lactose_1_1MeOX_8TMS
Synon: MST N: Lactose_1_1MeOX_8TMS
Synon: RI: 918838,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A264008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A264008-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/383f1e1e-d555-493a-a803-cf3ec5b435fc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2285
Num Peaks: 320
 70 4; 71 4; 76 9; 77 5; 78 2; 
 79 3; 80 1; 81 31; 82 5; 83 6; 
 84 2; 85 7; 86 1; 87 6; 88 2; 
 89 40; 90 4; 91 4; 93 1; 94 1; 
 95 2; 96 1; 97 7; 98 2; 99 7; 
 100 1; 101 23; 103 284; 104 29; 105 14; 
 106 1; 107 1; 109 10; 110 1; 111 6; 
 112 2; 113 12; 114 3; 115 11; 116 22; 
 117 103; 118 12; 119 12; 120 1; 121 1; 
 123 1; 125 2; 126 2; 127 12; 129 360; 
 130 49; 131 63; 132 11; 133 82; 134 11; 
 135 12; 136 1; 137 1; 139 5; 140 1; 
 141 9; 142 27; 143 59; 144 9; 145 21; 
 150 8; 151 6; 152 1; 153 10; 154 8; 
 155 40; 156 11; 157 52; 158 8; 159 11; 
 160 3; 161 12; 162 2; 163 16; 164 2; 
 165 2; 166 1; 167 5; 168 2; 169 127; 
 170 22; 171 22; 172 3; 173 12; 174 4; 
 175 13; 176 2; 177 14; 178 2; 179 4; 
 180 1; 181 4; 182 2; 183 12; 184 2; 
 185 4; 186 1; 187 5; 189 113; 190 32; 
 191 684; 192 158; 193 88; 194 12; 195 6; 
 196 1; 197 3; 198 1; 199 11; 200 2; 
 201 9; 202 4; 204 1000; 205 663; 206 318; 
 207 80; 208 16; 209 7; 210 2; 211 3; 
 212 1; 213 2; 214 2; 215 17; 217 686; 
 218 213; 219 92; 220 19; 221 43; 222 10; 
 223 8; 224 2; 225 2; 226 1; 227 9; 
 228 3; 229 27; 230 43; 231 63; 232 18; 
 233 28; 234 7; 235 4; 236 1; 237 2; 
 238 1; 239 2; 241 9; 242 7; 243 259; 
 244 70; 245 53; 246 13; 247 20; 248 5; 
 249 4; 250 1; 251 2; 252 1; 253 2; 
 254 1; 255 6; 256 2; 257 22; 258 6; 
 259 18; 260 5; 261 5; 262 1; 263 4; 
 264 1; 265 25; 266 6; 267 6; 268 2; 
 269 3; 271 203; 272 56; 273 29; 274 6; 
 275 3; 276 1; 277 4; 278 4; 279 28; 
 280 8; 281 10; 282 2; 283 3; 284 1; 
 285 3; 286 1; 287 3; 288 1; 289 6; 
 290 2; 291 28; 292 10; 293 7; 294 2; 
 295 1; 297 2; 299 1; 301 1; 303 4; 
 304 9; 305 109; 306 36; 307 20; 308 5; 
 309 2; 311 1; 313 2; 315 2; 317 29; 
 318 14; 319 66; 320 22; 321 14; 322 3; 
 323 1; 325 1; 327 4; 328 1; 329 2; 
 330 1; 331 36; 332 24; 333 19; 334 7; 
 335 8; 336 2; 337 1; 341 5; 342 2; 
 343 2; 344 2; 345 22; 346 7; 347 9; 
 348 3; 349 2; 351 1; 355 2; 356 1; 
 357 1; 358 1; 359 14; 360 8; 361 299; 
 362 101; 363 52; 364 12; 365 3; 366 1; 
 373 1; 375 1; 376 1; 377 1; 378 1; 
 379 2; 380 1; 383 1; 387 2; 388 1; 
 393 6; 394 2; 395 1; 401 3; 402 1; 
 403 1; 405 1; 406 1; 407 3; 408 1; 
 409 1; 415 4; 416 2; 417 1; 419 1; 
 422 1; 431 8; 432 3; 433 3; 434 1; 
 435 13; 436 5; 437 3; 438 1; 449 1; 
 450 1; 451 14; 452 6; 453 3; 454 1; 
 461 1; 469 1; 475 1; 489 2; 490 1; 
 491 1; 521 62; 522 29; 523 16; 524 4; 
 525 4; 526 1; 539 5; 540 3; 541 2; 
 549 1; 569 6; 570 3; 571 1; 578 1; 

Name: M000498_A265002-101-xxx_NA_904290,44_TRUE_MDN35_FAME_Docosanoic acid (1TMS)
Synon: MST N: Docosanoic acid (1TMS)
Synon: RI: 904290,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A265002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A265002-101-xxx_
Synon: MST SEL MASS: 397|412|117|201|145
Synon: METB: M000498_n-_preferred
Synon: METB N: 1-docosanoic acid
Synon: METB N: 22:0
Synon: METB N: behenic acid
Synon: METB N: Behenic acid
Synon: METB N: Behensaeure
Synon: METB N: CH3-[CH2]20-COOH
Synon: METB N: docosanic acid
Synon: METB N: Docosanoate
Synon: METB N: docosanoic acid
Synon: METB N: Docosanoic acid
Synon: METB N: Docosanoic acid, n-
Synon: METB N: Docosansaeure
Synon: METB N: docosoic acid
Synon: METB N: Dokosansaeure
Synon: METB N: Heneicosansaeure
Synon: METB N: n-docosanoic acid
Synon: METB CAS: 112-85-6
Synon: METB KEGG: C08281
Synon: METB InChI: InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
Synon: METB InChIKey: UKMSUNONTOPOIO-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b7209119-1444-453d-a073-ce1bcb306a1a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H52O2Si
MW: 412,766
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2287
Num Peaks: 158
 70 40; 71 100; 76 62; 77 48; 81 73; 
 82 24; 83 103; 84 34; 85 53; 86 13; 
 87 10; 88 5; 89 31; 90 4; 91 10; 
 92 2; 93 23; 94 3; 95 60; 96 11; 
 97 72; 98 55; 99 24; 100 3; 101 11; 
 102 3; 103 4; 105 23; 106 2; 107 11; 
 108 1; 109 21; 110 7; 111 28; 112 14; 
 113 5; 114 2; 115 9; 116 50; 117 1000; 
 118 92; 119 34; 120 2; 121 12; 122 1; 
 123 8; 124 2; 125 15; 126 4; 127 5; 
 128 3; 129 424; 130 49; 131 106; 132 429; 
 133 112; 134 23; 135 12; 136 2; 137 3; 
 138 1; 139 4; 140 3; 141 3; 142 2; 
 143 34; 144 5; 145 298; 146 39; 150 1; 
 151 1; 152 1; 153 3; 154 6; 155 3; 
 156 1; 157 8; 158 1; 159 23; 160 4; 
 161 2; 163 2; 167 2; 168 2; 169 1; 
 171 23; 172 3; 173 6; 174 5; 181 1; 
 185 31; 186 5; 187 21; 188 7; 189 1; 
 199 9; 200 1; 201 58; 202 11; 203 3; 
 210 1; 213 5; 214 1; 215 6; 216 2; 
 223 1; 224 1; 227 7; 228 2; 229 3; 
 230 1; 237 1; 241 7; 242 2; 243 8; 
 244 2; 248 9; 255 4; 256 1; 257 9; 
 258 2; 269 3; 270 1; 271 3; 279 1; 
 283 3; 284 1; 285 2; 289 11; 297 3; 
 298 1; 299 2; 300 1; 311 2; 312 1; 
 313 5; 314 1; 327 2; 353 6; 354 3; 
 355 2; 356 1; 367 1; 368 1; 369 5; 
 370 3; 371 3; 383 1; 395 1; 396 9; 
 397 83; 398 35; 399 10; 400 2; 411 1; 
 412 19; 413 8; 414 1; 

Name: M001179_A265004-101-xxx_NA_918986,31_TRUE_MDN35_FAME_Androst-5-ene, 3beta,17beta-dihydroxy- (2TMS)
Synon: MST N: Androst-5-ene, 3beta,17beta-dihydroxy- (2TMS)
Synon: RI: 918986,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A265004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A265004-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001179_NA_correct
Synon: METB N: (3beta,17beta)-androst-5-ene-3,17-diol
Synon: METB N: 3beta,17beta-Dihydroxy-5-androstene
Synon: METB N: 3beta,17beta-Dihydroxyandrost-5-ene
Synon: METB N: Androst-5-ene, 3beta,17beta-dihydroxy-
Synon: METB N: androst-5-ene-3beta,17beta-diol
Synon: METB N: androst-5-enediol
Synon: METB N: Androstenediol
Synon: METB N: hermaphrodiol
Synon: METB KEGG: C04295
Synon: METB InChI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1
Synon: METB InChIKey: QADHLRWLCPCEKT-LOVVWNRFSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9b2fd289-7a17-461b-8fbe-2b0816ffd2d9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H46O2Si2
MW: 434,803
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2288
Num Peaks: 340
 70 17; 71 24; 72 49; 76 118; 77 254; 
 78 54; 79 385; 80 44; 81 312; 82 28; 
 83 40; 84 7; 85 53; 86 9; 87 27; 
 88 9; 89 57; 90 11; 91 544; 92 84; 
 93 323; 94 59; 95 185; 96 16; 97 19; 
 98 6; 99 42; 100 6; 101 136; 102 22; 
 103 85; 104 34; 105 464; 106 84; 107 265; 
 108 52; 109 85; 110 11; 111 12; 112 3; 
 113 23; 114 6; 115 229; 116 67; 117 205; 
 118 59; 119 439; 120 107; 121 131; 122 22; 
 123 16; 124 3; 125 5; 126 4; 127 34; 
 128 94; 129 1000; 130 196; 131 279; 132 86; 
 133 208; 134 45; 135 49; 136 9; 137 6; 
 138 2; 139 7; 140 4; 141 74; 142 54; 
 143 265; 144 88; 145 289; 146 71; 150 5; 
 151 10; 152 13; 153 24; 154 18; 155 97; 
 156 44; 157 156; 158 138; 159 227; 160 66; 
 161 89; 162 16; 163 9; 164 4; 165 21; 
 166 9; 167 23; 168 21; 169 91; 170 28; 
 171 94; 172 57; 173 90; 174 28; 175 11; 
 176 4; 177 5; 178 5; 179 11; 180 7; 
 181 34; 182 30; 183 79; 184 27; 185 63; 
 186 31; 187 43; 188 13; 189 16; 190 4; 
 191 3; 192 2; 193 7; 194 6; 195 27; 
 196 21; 197 79; 198 30; 199 114; 200 33; 
 201 11; 202 8; 203 4; 204 1; 205 3; 
 206 2; 207 5; 208 4; 209 8; 210 5; 
 211 57; 212 47; 213 207; 214 52; 215 249; 
 216 46; 217 7; 218 2; 219 4; 220 2; 
 221 6; 222 5; 223 13; 224 5; 225 26; 
 226 34; 227 14; 228 21; 229 6; 230 2; 
 231 2; 232 2; 233 4; 234 2; 235 5; 
 236 5; 237 7; 238 5; 239 327; 240 75; 
 241 13; 242 2; 243 2; 244 1; 245 2; 
 246 2; 247 3; 248 4; 249 4; 250 4; 
 251 13; 252 4; 253 33; 254 188; 255 48; 
 256 8; 257 3; 258 1; 259 2; 260 1; 
 261 3; 262 2; 263 1; 264 0; 265 0; 
 267 0; 268 0; 269 1; 270 1; 271 2; 
 272 1; 273 2; 274 2; 275 4; 276 2; 
 277 4; 278 1; 279 0; 280 0; 281 0; 
 282 0; 283 1; 284 0; 285 1; 286 1; 
 287 5; 288 2; 289 7; 290 4; 291 2; 
 292 1; 293 0; 294 0; 295 0; 296 0; 
 297 0; 298 0; 299 1; 300 1; 301 3; 
 302 6; 303 13; 304 27; 305 67; 306 19; 
 307 5; 308 1; 309 1; 310 0; 311 2; 
 312 1; 313 1; 314 0; 315 2; 316 5; 
 317 2; 318 4; 319 1; 320 1; 321 0; 
 322 0; 323 0; 324 0; 325 0; 326 0; 
 327 1; 328 2; 329 91; 330 37; 331 11; 
 332 2; 333 0; 334 0; 335 0; 336 0; 
 337 1; 338 1; 339 1; 340 1; 341 0; 
 342 1; 343 6; 344 120; 345 42; 346 12; 
 347 2; 348 0; 349 0; 352 0; 353 0; 
 354 0; 355 0; 356 0; 357 0; 365 0; 
 367 0; 368 0; 369 0; 370 0; 371 0; 
 372 0; 373 0; 376 0; 377 0; 378 0; 
 379 0; 380 0; 381 0; 382 0; 383 0; 
 384 0; 385 0; 386 0; 387 0; 388 0; 
 389 0; 391 0; 392 1; 393 0; 394 0; 
 395 0; 397 0; 398 0; 401 0; 402 0; 
 403 0; 404 0; 405 1; 406 1; 407 0; 
 408 0; 409 0; 410 0; 412 0; 417 0; 
 418 1; 419 12; 420 7; 421 3; 422 1; 
 423 0; 424 0; 431 0; 432 1; 433 3; 
 434 30; 435 17; 436 6; 437 2; 438 0; 
 439 0; 479 0; 482 0; 485 0; 545 0; 

Name: M001183_A265005-101-xxx_NA_860604,06_TRUE_MDN35_FAME_beta-D-Fructofuranosyl-(2,1)-beta-D-Fructofuranose (1MEOX) (8TMS) BP
Synon: MST N: beta-D-Fructofuranosyl-(2,1)-beta-D-Fructofuranose (1MEOX) (8TMS) BP
Synon: RI: 860604,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A265005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A265005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001183_NA_correct
Synon: METB N: beta-D-Fructofuranosyl-(2,1)-beta-D-Fructofuranose
Synon: METB KEGG: C01711
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1
Synon: METB InChIKey: WOHYVFWWTVNXTP-IYDDCBTQSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4c322094-ec89-4613-8c01-4e8661d39e2b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2289
Num Peaks: 70
 70 8; 72 28; 76 18; 77 20; 82 38; 
 85 11; 89 117; 98 3; 99 9; 100 11; 
 101 40; 103 901; 104 81; 105 32; 116 10; 
 117 183; 118 12; 119 13; 127 9; 129 206; 
 130 19; 131 39; 132 6; 133 199; 134 18; 
 135 8; 142 50; 143 46; 145 7; 157 29; 
 158 10; 163 13; 164 2; 169 71; 170 10; 
 172 18; 173 37; 180 3; 189 51; 191 46; 
 204 24; 205 61; 206 7; 209 1; 217 1000; 
 218 206; 219 90; 220 8; 230 44; 243 13; 
 244 9; 245 6; 256 7; 257 29; 271 15; 
 277 8; 282 1; 307 64; 308 16; 314 3; 
 322 1; 346 2; 361 66; 362 17; 363 8; 
 365 1; 433 1; 437 23; 438 7; 450 2; 

Name: M000824_A265006-101-xxx_NA_946433,56_TRUE_MDN35_FAME_Gibberellin A4 (2TMS)
Synon: MST N: Gibberellin A4 (2TMS)
Synon: RI: 946433,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A265006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A265006-101-xxx_
Synon: MST SEL MASS: 224|476|461|386|91
Synon: METB: M000824_(1.alpha.,2.beta.,4a.alpha.,4b.beta.,10.beta.)-_correct
Synon: METB N: GA4
Synon: METB N: Gibbane-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-
Synon: METB N: Gibberellin A4
Synon: METB CAS: 468-44-0
Synon: METB KEGG: C11864
Synon: METB InChI: InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13+,14+,17+,18-,19+/m0/s1
Synon: METB InChIKey: RSQSQJNRHICNNH-OZGZIUBOSA-N
Synon: METB CLASS: Terpenoid (Gibberellin)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/33bcbff8-1faa-4488-b5d6-dbea57ee594a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H40O5Si2
MW: 476,754
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2290
Num Peaks: 416
 70 17; 71 26; 72 68; 76 113; 77 235; 
 78 53; 79 182; 80 26; 81 89; 82 23; 
 83 27; 84 8; 85 40; 86 9; 87 23; 
 88 7; 89 51; 90 18; 91 392; 92 64; 
 93 103; 94 18; 95 49; 96 13; 97 28; 
 98 9; 99 23; 100 5; 101 72; 102 21; 
 103 88; 104 40; 105 211; 106 40; 107 45; 
 108 10; 109 25; 110 9; 111 15; 112 4; 
 113 16; 114 5; 115 186; 116 79; 117 178; 
 118 51; 119 139; 120 85; 121 37; 122 7; 
 123 19; 124 4; 125 13; 126 9; 127 50; 
 128 162; 129 345; 130 86; 131 155; 132 60; 
 133 120; 134 29; 135 26; 136 6; 137 11; 
 138 3; 139 15; 140 6; 141 164; 142 95; 
 143 155; 144 47; 145 90; 146 26; 150 17; 
 151 22; 152 47; 153 86; 154 55; 155 148; 
 156 96; 157 96; 158 35; 159 52; 160 21; 
 161 19; 162 8; 163 15; 164 11; 165 99; 
 166 58; 167 110; 168 57; 169 106; 170 51; 
 171 51; 172 23; 173 69; 174 14; 175 10; 
 176 7; 177 12; 178 32; 179 57; 180 41; 
 181 185; 182 74; 183 141; 184 48; 185 59; 
 186 18; 187 19; 188 7; 189 11; 190 7; 
 191 14; 192 12; 193 53; 194 37; 195 116; 
 196 92; 197 81; 198 35; 199 28; 200 14; 
 201 128; 202 29; 203 11; 204 5; 205 9; 
 206 11; 207 24; 208 17; 209 95; 210 36; 
 211 43; 212 35; 213 36; 214 16; 215 10; 
 216 5; 217 8; 218 5; 219 10; 220 6; 
 221 16; 222 27; 223 94; 224 1000; 225 448; 
 226 79; 227 19; 228 8; 229 148; 230 32; 
 231 11; 232 5; 233 7; 234 5; 235 12; 
 236 4; 237 12; 238 5; 239 19; 240 39; 
 241 36; 242 19; 243 10; 244 5; 245 6; 
 246 4; 247 9; 248 5; 249 7; 250 13; 
 251 23; 252 35; 253 20; 254 6; 255 8; 
 256 6; 257 36; 258 11; 259 10; 260 4; 
 261 5; 262 2; 263 2; 264 1; 265 2; 
 266 1; 267 10; 268 102; 269 40; 270 18; 
 271 10; 272 5; 273 6; 274 7; 275 10; 
 276 3; 277 2; 278 3; 279 2; 280 1; 
 281 5; 282 2; 283 8; 284 4; 285 17; 
 286 10; 287 8; 288 4; 289 4; 290 3; 
 291 41; 292 13; 293 4; 294 1; 295 2; 
 296 32; 297 12; 298 13; 299 12; 300 5; 
 301 13; 302 14; 303 12; 304 5; 305 2; 
 306 1; 307 1; 308 1; 309 1; 310 1; 
 311 6; 312 7; 313 16; 314 19; 315 11; 
 316 8; 317 3; 318 2; 319 30; 320 12; 
 321 4; 322 1; 323 1; 324 1; 325 5; 
 326 3; 327 9; 328 3; 329 5; 330 34; 
 331 15; 332 5; 333 2; 334 1; 335 1; 
 336 1; 337 1; 338 0; 339 1; 340 13; 
 341 13; 342 94; 343 40; 344 13; 345 4; 
 346 3; 347 48; 348 14; 349 4; 350 1; 
 351 1; 352 0; 353 1; 354 0; 355 1; 
 356 0; 357 2; 358 41; 359 16; 360 6; 
 361 2; 362 1; 363 0; 364 0; 365 0; 
 366 0; 367 0; 368 3; 369 2; 370 1; 
 371 6; 372 2; 373 1; 374 0; 375 0; 
 376 0; 377 0; 378 0; 379 0; 380 0; 
 381 0; 382 0; 383 0; 384 0; 385 3; 
 386 88; 387 32; 388 10; 389 2; 390 1; 
 391 0; 392 0; 393 0; 394 0; 395 0; 
 396 0; 397 0; 398 0; 399 0; 400 0; 
 401 0; 402 0; 403 2; 404 1; 405 0; 
 406 0; 407 0; 408 0; 409 0; 410 0; 
 411 0; 413 0; 414 0; 415 1; 416 0; 
 417 0; 418 0; 419 0; 420 0; 421 0; 
 422 0; 423 0; 424 0; 425 0; 426 0; 
 427 0; 428 0; 429 0; 430 2; 431 1; 
 432 2; 433 1; 434 1; 435 0; 436 0; 
 438 0; 439 0; 440 0; 442 0; 443 0; 
 444 0; 445 0; 446 0; 447 1; 448 8; 
 449 7; 450 3; 451 1; 452 0; 453 0; 
 454 0; 456 0; 457 0; 458 5; 459 3; 
 460 7; 461 65; 462 32; 463 12; 464 3; 
 465 1; 466 0; 467 0; 468 0; 469 0; 
 470 0; 471 0; 472 0; 473 0; 474 0; 
 475 2; 476 16; 477 9; 478 3; 479 1; 
 480 0; 481 0; 485 0; 488 0; 490 0; 
 499 0; 503 0; 524 0; 526 0; 528 0; 
 540 0; 551 0; 553 0; 565 0; 575 0; 
 578 0; 

Name: M001092_A265007-101-xxx_NA_924072,12_TRUE_MDN35_FAME_Prostaglandin A2 (1MEOX) (2TMS) BP
Synon: MST N: Prostaglandin A2 (1MEOX) (2TMS) BP
Synon: RI: 924072,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A265007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A265007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001092_NA_correct
Synon: METB N: (+)-Prostaglandin A(sup 2)
Synon: METB N: (15S)-PGA2
Synon: METB N: (15S)-Prostaglandin A2
Synon: METB N: (5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,10,13-trien-1-oic acid
Synon: METB N: 5,6-cis-PGA2
Synon: METB N: Medullin
Synon: METB N: PGA2
Synon: METB N: prostaglandin A2
Synon: METB N: Prostaglandin A2
Synon: METB KEGG: C05953
Synon: METB InChI: InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1
Synon: METB InChIKey: MYHXHCUNDDAEOZ-FOSBLDSVSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/140037ee-d468-4d1d-b1ba-df917f92e31f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H49NO4Si2
MW: 507,854
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2291
Num Peaks: 426
 70 58; 71 256; 72 218; 76 374; 77 640; 
 78 253; 79 641; 80 233; 81 874; 82 109; 
 83 215; 84 89; 85 93; 86 83; 87 46; 
 88 33; 89 764; 90 139; 91 698; 92 190; 
 93 295; 94 115; 95 148; 96 56; 97 118; 
 98 30; 99 221; 100 57; 101 91; 102 73; 
 103 530; 104 311; 105 265; 106 189; 107 185; 
 108 55; 109 341; 110 112; 111 74; 112 14; 
 113 72; 114 25; 115 290; 116 332; 117 721; 
 118 403; 119 144; 120 81; 121 108; 122 128; 
 123 142; 124 30; 125 24; 126 29; 127 168; 
 128 158; 129 1000; 130 729; 131 354; 132 298; 
 133 269; 134 89; 135 67; 136 49; 137 25; 
 138 12; 139 38; 140 27; 141 230; 142 172; 
 143 325; 144 353; 145 177; 146 126; 150 43; 
 151 54; 152 49; 153 73; 154 164; 155 236; 
 156 279; 157 164; 158 194; 159 82; 160 121; 
 161 47; 162 88; 163 36; 164 27; 165 89; 
 166 51; 167 127; 168 175; 169 186; 170 189; 
 171 130; 172 100; 173 285; 174 86; 175 38; 
 176 33; 177 25; 178 131; 179 105; 180 113; 
 181 97; 182 226; 183 158; 184 107; 185 112; 
 186 110; 187 84; 188 234; 189 74; 190 80; 
 191 35; 192 33; 193 26; 194 40; 195 92; 
 196 184; 197 97; 198 106; 199 323; 200 161; 
 201 47; 202 47; 203 41; 204 62; 205 43; 
 206 161; 207 98; 208 51; 209 26; 210 37; 
 211 120; 212 92; 213 34; 214 46; 215 27; 
 216 38; 217 69; 218 220; 219 178; 220 82; 
 221 34; 222 33; 223 20; 224 136; 225 45; 
 226 151; 227 46; 228 32; 229 17; 230 40; 
 231 24; 232 42; 233 17; 234 26; 235 17; 
 236 94; 237 59; 238 78; 239 33; 240 43; 
 241 16; 242 26; 243 12; 244 19; 245 13; 
 246 38; 247 17; 248 16; 249 9; 250 14; 
 251 13; 252 22; 253 14; 254 31; 255 14; 
 256 19; 257 12; 258 27; 259 14; 260 33; 
 261 16; 262 23; 263 10; 264 12; 265 4; 
 266 8; 267 7; 268 18; 269 12; 270 13; 
 271 8; 272 18; 273 12; 274 18; 275 9; 
 276 65; 277 69; 278 74; 279 25; 280 11; 
 281 5; 282 4; 283 3; 284 6; 285 4; 
 286 18; 287 11; 288 21; 289 12; 290 26; 
 291 10; 292 8; 293 4; 294 11; 295 9; 
 296 40; 297 13; 298 15; 299 7; 300 5; 
 301 4; 302 11; 303 8; 304 11; 305 4; 
 306 6; 307 7; 308 64; 309 23; 310 8; 
 311 3; 312 4; 313 3; 314 30; 315 17; 
 316 21; 317 9; 318 9; 319 4; 320 9; 
 321 4; 322 3; 323 2; 324 1; 325 2; 
 326 2; 327 2; 328 33; 329 15; 330 12; 
 331 5; 332 13; 333 5; 334 4; 335 5; 
 336 4; 337 2; 338 1; 339 1; 340 2; 
 341 2; 342 13; 343 9; 344 7; 345 4; 
 346 9; 347 4; 348 10; 349 4; 350 3; 
 351 2; 352 2; 353 2; 354 1; 355 2; 
 356 3; 357 3; 358 3; 359 2; 360 3; 
 361 4; 362 6; 363 4; 364 2; 365 2; 
 366 1; 367 1; 368 1; 369 2; 370 15; 
 371 7; 372 3; 373 1; 374 2; 375 2; 
 376 13; 377 7; 378 4; 379 2; 380 2; 
 381 1; 382 1; 383 1; 384 9; 385 17; 
 386 145; 387 76; 388 30; 389 9; 390 4; 
 391 2; 392 1; 393 1; 394 1; 395 2; 
 397 1; 399 1; 400 0; 401 1; 402 3; 
 403 3; 404 18; 405 21; 406 14; 407 8; 
 408 4; 409 2; 410 2; 411 1; 412 0; 
 413 1; 414 0; 416 5; 417 65; 418 35; 
 419 11; 420 3; 421 1; 422 1; 423 1; 
 424 1; 425 0; 426 0; 427 1; 428 1; 
 429 1; 430 1; 431 0; 432 1; 433 1; 
 434 1; 435 6; 436 60; 437 32; 438 12; 
 439 4; 440 1; 441 0; 442 1; 444 1; 
 445 1; 446 1; 447 1; 448 1; 449 1; 
 450 1; 451 0; 459 0; 460 4; 461 4; 
 462 3; 463 2; 464 1; 465 0; 466 1; 
 472 1; 473 0; 474 1; 475 9; 476 53; 
 477 36; 478 15; 479 5; 480 1; 481 1; 
 485 1; 489 0; 490 0; 491 2; 492 14; 
 493 9; 494 3; 495 1; 496 1; 500 1; 
 502 0; 505 0; 506 1; 507 3; 508 2; 
 509 1; 511 1; 519 1; 525 1; 531 0; 
 533 0; 540 0; 543 0; 545 0; 546 0; 
 552 0; 556 0; 559 0; 560 1; 568 0; 
 569 0; 577 0; 581 1; 589 0; 595 1; 
 599 0; 

Name: M001085_A265008-101-xxx_NA_921429,62_TRUE_MDN35_FAME_Neopterin, 7,8-dihydro- (5TMS)
Synon: MST N: Neopterin, 7,8-dihydro- (5TMS)
Synon: RI: 921429,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A265008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A265008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001085_NA_correct
Synon: METB N: 2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine
Synon: METB N: 2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydropteridin-4(3H)-one
Synon: METB N: 2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE
Synon: METB N: 7,8-dihydroneopterin
Synon: METB N: 7,8-Dihydroneopterin
Synon: METB N: Dihydroneopterin
Synon: METB N: Neopterin, 7,8-dihydro-
Synon: METB CAS: 1218-98-0
Synon: METB KEGG: C04874
Synon: METB InChI: InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1
Synon: METB InChIKey: YQIFAMYNGGOTFB-XINAWCOVSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6dad2d4a-80f5-456e-a87f-ee9828041438.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H53N5O4Si5
MW: 616,137
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2292
Num Peaks: 472
 70 70; 71 79; 72 177; 76 104; 77 87; 
 78 27; 79 28; 80 30; 81 22; 82 55; 
 83 40; 84 146; 85 69; 86 66; 87 42; 
 88 34; 89 248; 90 27; 91 23; 92 19; 
 93 26; 94 28; 95 19; 96 17; 97 25; 
 98 47; 99 381; 100 190; 101 154; 102 47; 
 103 376; 104 43; 105 46; 106 34; 107 26; 
 108 18; 109 23; 110 33; 111 44; 112 25; 
 113 81; 114 26; 115 111; 116 43; 117 659; 
 118 80; 119 70; 120 22; 121 16; 122 19; 
 123 19; 124 43; 125 50; 126 62; 127 36; 
 128 30; 129 50; 130 58; 131 242; 132 95; 
 133 347; 134 68; 135 44; 136 29; 137 23; 
 138 20; 139 28; 140 69; 141 60; 142 27; 
 143 28; 144 22; 145 22; 146 28; 150 37; 
 151 39; 152 37; 153 53; 154 303; 155 66; 
 156 37; 157 70; 158 103; 159 38; 160 20; 
 161 13; 162 13; 163 21; 164 26; 165 30; 
 166 31; 167 36; 168 26; 169 26; 170 14; 
 171 263; 172 73; 173 62; 174 22; 175 24; 
 176 19; 177 31; 178 45; 179 34; 180 76; 
 181 40; 182 32; 183 18; 184 18; 185 10; 
 186 9; 187 71; 188 23; 189 37; 190 24; 
 191 41; 192 44; 193 29; 194 28; 195 22; 
 196 22; 197 20; 198 22; 199 10; 200 8; 
 201 5; 202 8; 203 17; 204 38; 205 158; 
 206 71; 207 46; 208 64; 209 27; 210 13; 
 211 12; 212 17; 213 9; 214 10; 215 13; 
 216 34; 217 27; 218 27; 219 25; 220 35; 
 221 38; 222 29; 223 19; 224 79; 225 21; 
 226 11; 227 6; 228 8; 229 7; 230 28; 
 231 26; 232 38; 233 31; 234 26; 235 16; 
 236 21; 237 18; 238 19; 239 14; 240 8; 
 241 7; 242 8; 243 7; 244 29; 245 17; 
 246 32; 247 23; 248 32; 249 22; 250 23; 
 251 28; 252 27; 253 20; 254 13; 255 8; 
 256 9; 257 4; 258 15; 259 7; 260 14; 
 261 9; 262 15; 263 15; 264 22; 265 24; 
 266 22; 267 14; 268 10; 269 4; 270 6; 
 272 6; 274 15; 275 9; 276 13; 277 24; 
 278 32; 279 24; 280 23; 281 18; 282 10; 
 283 6; 284 3; 285 2; 286 3; 287 5; 
 288 7; 289 10; 290 84; 291 36; 292 58; 
 293 62; 294 35; 295 16; 296 11; 297 6; 
 298 4; 299 3; 300 2; 301 3; 302 7; 
 303 10; 304 46; 305 34; 306 50; 307 28; 
 308 30; 309 19; 310 11; 311 7; 312 4; 
 313 3; 314 4; 315 4; 316 11; 318 35; 
 319 30; 320 85; 321 52; 322 67; 323 23; 
 324 12; 325 6; 326 5; 327 6; 328 5; 
 330 19; 331 7; 333 7; 334 32; 335 22; 
 336 27; 337 15; 338 12; 339 9; 340 5; 
 341 4; 342 5; 343 4; 344 4; 345 5; 
 346 21; 347 10; 348 14; 349 18; 350 14; 
 351 8; 352 7; 353 4; 354 4; 355 4; 
 356 3; 357 5; 358 2; 359 4; 360 3; 
 361 3; 362 14; 363 12; 364 30; 365 13; 
 366 13; 367 8; 368 5; 369 4; 370 3; 
 372 3; 373 3; 374 3; 376 4; 377 6; 
 378 15; 379 15; 380 32; 381 21; 382 11; 
 383 6; 385 3; 387 2; 388 4; 390 4; 
 391 5; 392 10; 393 16; 394 71; 395 80; 
 396 45; 397 18; 398 7; 399 4; 400 3; 
 401 4; 402 4; 403 7; 404 15; 405 31; 
 406 122; 407 104; 408 82; 409 131; 410 555; 
 411 280; 412 128; 413 43; 414 18; 415 11; 
 416 11; 417 9; 418 11; 419 10; 420 24; 
 421 125; 422 1000; 423 467; 424 209; 425 66; 
 426 19; 427 4; 428 2; 429 3; 430 1; 
 431 4; 432 4; 434 8; 435 10; 436 17; 
 437 12; 438 10; 439 6; 440 5; 441 4; 
 443 1; 445 3; 446 1; 447 3; 450 3; 
 452 4; 453 4; 454 2; 455 4; 456 3; 
 457 1; 458 2; 462 2; 463 3; 466 1; 
 468 4; 469 3; 471 3; 473 3; 474 2; 
 479 2; 480 4; 482 5; 483 4; 485 3; 
 486 3; 487 3; 489 2; 490 2; 493 3; 
 494 4; 495 6; 496 8; 497 10; 498 8; 
 499 3; 500 3; 502 3; 504 3; 505 2; 
 506 3; 507 3; 508 3; 509 5; 510 11; 
 511 10; 512 9; 513 8; 514 5; 517 2; 
 518 2; 519 3; 520 2; 521 3; 522 2; 
 523 2; 524 8; 525 20; 526 13; 527 11; 
 528 6; 529 4; 531 4; 532 2; 534 2; 
 536 3; 537 2; 538 2; 540 3; 541 3; 
 542 3; 543 2; 544 2; 545 1; 546 4; 
 547 2; 549 3; 550 3; 551 2; 552 3; 
 553 2; 555 3; 556 2; 557 2; 558 2; 
 559 3; 560 3; 561 5; 562 3; 563 2; 
 564 2; 565 3; 566 2; 567 2; 569 2; 
 570 1; 571 2; 575 2; 576 2; 577 1; 
 579 2; 580 2; 582 2; 584 1; 587 2; 
 588 3; 589 2; 590 2; 591 2; 592 1; 
 593 1; 594 2; 595 1; 596 1; 598 7; 
 599 19; 600 60; 

Name: M000000_A265009-101-xxx_NA_922159,31_PRED_MDN35_FAME_D270620
Synon: MST N: D270620
Synon: RI: 922159,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A265009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A265009-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d927f4b5-220a-4f3b-9ae1-c2a14f324078.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2293
Num Peaks: 58
 72 6; 79 1; 85 4; 97 7; 101 84; 
 102 14; 103 146; 115 37; 116 21; 117 77; 
 124 1; 127 1; 135 4; 141 8; 143 68; 
 145 120; 146 5; 157 8; 160 18; 175 15; 
 177 4; 190 5; 191 24; 217 16; 218 23; 
 219 61; 220 5; 231 87; 232 10; 233 58; 
 234 6; 236 16; 249 1000; 250 189; 251 60; 
 252 6; 256 1; 259 13; 266 17; 268 3; 
 270 3; 279 3; 294 1; 297 3; 298 5; 
 305 1; 306 1; 307 1; 323 37; 341 1; 
 394 1; 407 40; 408 13; 440 2; 468 1; 
 501 1; 517 1; 586 1; 

Name: M000000_A266002-101-xxx_NA_922493,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 922493,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A266002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A266002-101-xxx_
Synon: MST SEL MASS: 204|217|361|243|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4dd37094-5808-4b31-b134-ae491302f964.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2295
Num Peaks: 85
 70 20; 71 28; 72 69; 76 65; 77 97; 
 78 36; 79 40; 81 65; 83 20; 84 16; 
 85 32; 87 28; 88 44; 89 161; 90 16; 
 91 48; 93 69; 95 52; 97 16; 99 32; 
 101 121; 102 40; 103 508; 104 48; 105 85; 
 109 28; 111 24; 113 28; 115 40; 116 60; 
 117 210; 118 20; 119 32; 123 77; 127 16; 
 129 331; 130 56; 131 101; 132 20; 133 230; 
 134 28; 135 28; 137 69; 142 16; 143 69; 
 145 24; 151 28; 153 16; 155 28; 157 40; 
 163 16; 167 28; 169 109; 170 20; 177 20; 
 183 16; 189 97; 190 20; 191 137; 192 24; 
 193 16; 195 24; 203 36; 204 1000; 205 214; 
 206 85; 207 28; 211 16; 215 20; 217 435; 
 218 121; 219 48; 221 20; 227 56; 230 16; 
 231 32; 243 40; 257 20; 271 36; 305 16; 
 345 32; 361 161; 362 52; 363 24; 437 20; 

Name: M000779_A266004-101-xxx_NA_930629,94_TRUE_MDN35_FAME_Xanthosine (5TMS)
Synon: MST N: Xanthosine (5TMS)
Synon: RI: 930629,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A266004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A266004-101-xxx_
Synon: MST SEL MASS: 325|369|230|245|297
Synon: METB: M000779_DL-, beta-_correct
Synon: METB N: Xanthine, 9-beta-ribofuranosyl-
Synon: METB N: Xanthosine
Synon: METB KEGG: C01762
Synon: METB InChI: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3?,5?,6?,9-/m1/s1
Synon: METB InChIKey: UBORTCNDUKBEOP-NQQZTJEZSA-N
Synon: METB CLASS: Nucleoside
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7b7d79b6-a325-4e72-9c9c-14c2ba72476b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H52N4O6Si5
MW: 645,132
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2296
Num Peaks: 292
 70 69; 71 42; 72 193; 76 62; 77 90; 
 78 12; 79 33; 80 7; 81 43; 82 6; 
 83 20; 84 64; 85 48; 86 42; 87 43; 
 88 14; 89 104; 90 9; 91 8; 92 9; 
 93 15; 94 6; 95 20; 96 9; 97 45; 
 98 23; 99 68; 100 181; 101 167; 102 43; 
 103 1000; 104 80; 105 49; 106 5; 107 6; 
 108 4; 109 10; 110 10; 111 53; 112 16; 
 113 85; 114 20; 115 190; 116 98; 117 222; 
 118 39; 119 45; 120 7; 121 3; 122 2; 
 123 7; 124 10; 125 25; 126 24; 127 44; 
 128 23; 129 336; 130 53; 131 292; 132 67; 
 133 353; 134 55; 135 43; 136 9; 137 7; 
 138 15; 139 9; 140 17; 141 39; 142 40; 
 143 148; 144 52; 145 46; 146 29; 150 21; 
 151 14; 152 21; 153 38; 154 9; 155 17; 
 156 20; 157 74; 158 113; 159 34; 160 13; 
 161 11; 162 3; 163 12; 164 13; 165 9; 
 166 36; 167 13; 168 12; 169 209; 170 35; 
 171 37; 172 34; 173 21; 174 28; 175 14; 
 176 8; 177 16; 178 6; 179 14; 180 7; 
 181 8; 182 7; 183 7; 184 8; 185 9; 
 186 12; 187 13; 188 16; 189 62; 190 16; 
 191 37; 192 14; 193 13; 194 13; 195 9; 
 196 4; 197 8; 198 7; 199 4; 200 3; 
 201 12; 202 2; 203 14; 204 20; 205 14; 
 206 16; 207 51; 208 18; 209 40; 210 11; 
 211 7; 212 2; 213 5; 215 26; 216 10; 
 217 565; 218 129; 219 63; 220 14; 221 24; 
 222 17; 223 18; 224 10; 225 6; 228 6; 
 229 21; 230 896; 231 212; 232 82; 233 23; 
 234 8; 235 8; 236 7; 237 22; 238 24; 
 239 9; 240 6; 241 8; 243 306; 244 72; 
 245 877; 246 197; 247 70; 248 14; 249 11; 
 250 4; 251 8; 252 20; 253 7; 254 7; 
 255 6; 257 20; 258 61; 259 178; 260 50; 
 261 18; 262 6; 263 5; 264 6; 265 80; 
 266 20; 267 12; 274 6; 277 9; 278 13; 
 279 42; 280 33; 281 375; 282 99; 283 45; 
 284 13; 285 4; 291 4; 292 4; 293 7; 
 294 16; 295 75; 296 61; 297 262; 298 65; 
 299 26; 300 5; 304 7; 305 3; 307 10; 
 308 5; 309 19; 310 9; 311 4; 316 3; 
 318 11; 319 5; 320 6; 321 22; 322 15; 
 323 10; 324 53; 325 995; 326 268; 327 103; 
 328 17; 329 3; 331 3; 333 5; 334 2; 
 335 5; 336 7; 337 6; 339 9; 347 6; 
 348 52; 349 15; 350 12; 351 6; 352 10; 
 353 55; 354 23; 355 13; 356 11; 357 9; 
 362 3; 367 23; 368 94; 369 336; 370 121; 
 371 46; 372 12; 376 1; 379 2; 381 3; 
 382 2; 394 4; 395 36; 396 13; 397 12; 
 398 6; 399 3; 409 4; 410 15; 411 75; 
 412 28; 413 12; 414 2; 423 19; 424 7; 
 425 12; 426 28; 427 9; 428 4; 435 2; 
 436 1; 449 4; 450 2; 451 7; 464 3; 
 465 6; 466 4; 482 2; 483 11; 484 8; 
 485 6; 539 5; 540 5; 541 8; 542 3; 
 554 8; 555 4; 

Name: M000870_A266005-101-xxx_NA_925340,5_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 925340,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A266005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A266005-101-xxx_
Synon: MST SEL MASS: 221|295|341|369|207
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7ddb2356-6cfd-488c-8ee3-488cee7cbc91.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2297
Num Peaks: 126
 71 4; 72 6; 84 2; 85 13; 87 21; 
 89 4; 96 6; 98 2; 99 2; 101 2; 
 103 17; 105 2; 115 4; 116 2; 117 19; 
 118 4; 119 6; 129 2; 131 32; 132 4; 
 133 34; 134 2; 145 19; 146 4; 150 9; 
 154 2; 161 2; 177 2; 189 2; 191 26; 
 192 4; 193 9; 194 2; 203 2; 205 32; 
 206 9; 207 308; 208 64; 209 34; 219 2; 
 220 2; 221 1000; 222 229; 223 126; 224 19; 
 225 4; 226 2; 235 2; 249 11; 250 4; 
 251 9; 254 2; 263 2; 265 30; 266 6; 
 267 53; 268 13; 269 4; 276 2; 279 24; 
 280 9; 281 203; 282 56; 283 34; 284 6; 
 294 2; 295 361; 296 109; 297 71; 298 17; 
 299 4; 300 2; 323 2; 325 17; 326 6; 
 327 21; 328 6; 329 2; 339 9; 340 4; 
 341 47; 342 17; 343 11; 344 2; 353 4; 
 354 4; 355 58; 356 24; 357 13; 358 2; 
 367 2; 368 6; 369 184; 370 75; 371 45; 
 372 13; 373 4; 374 2; 376 2; 379 2; 
 386 2; 387 2; 399 4; 400 4; 401 13; 
 402 4; 403 2; 413 2; 415 6; 416 2; 
 421 2; 429 13; 430 6; 431 2; 442 2; 
 443 11; 444 4; 460 2; 461 4; 475 2; 
 487 2; 503 2; 505 2; 517 2; 518 2; 
 541 2; 

Name: M000774_A266006-101-xxx_NA_873067,12_TRUE_MDN35_FAME_Neuraminic acid, N-acetyl- (1MEOX) (7TMS) MP
Synon: MST N: Neuraminic acid, N-acetyl- (1MEOX) (7TMS) MP
Synon: RI: 873067,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A266006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A266006-101-xxx_
Synon: MST SEL MASS: 246|290|433|463|552
Synon: METB: M000774_DL-_correct
Synon: METB N: 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
Synon: METB N: 5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid
Synon: METB N: 5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid
Synon: METB N: 5-Acetylamino-2,4-dihydroxy-6-(1,2,3-trihydroxy-propyl)-tetrahydro-pyran-2-carboxylic acid
Synon: METB N: 5-N-ACETYL-BETA-D-NEURAMINIC ACID
Synon: METB N: beta-Neu5Ac
Synon: METB N: Lactaminic acid
Synon: METB N: N-acetyl-beta-neuraminic acid
Synon: METB N: N-acetylneuraminic acid
Synon: METB N: N-Acetylneuraminic acid
Synon: METB N: NAN
Synon: METB N: Neuraminic acid, N-acetyl-
Synon: METB N: Sialic acid
Synon: METB KEGG: C00270
Synon: METB InChI: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)
Synon: METB InChIKey: SQVRNKJHWKZAKO-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Nonulosonic)
Synon: METB: M000774_D-_preferred
Synon: METB N: 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
Synon: METB N: 5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid
Synon: METB N: 5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid
Synon: METB N: 5-Acetylamino-2,4-dihydroxy-6-(1,2,3-trihydroxy-propyl)-tetrahydro-pyran-2-carboxylic acid
Synon: METB N: 5-N-ACETYL-BETA-D-NEURAMINIC ACID
Synon: METB N: beta-Neu5Ac
Synon: METB N: Lactaminic acid
Synon: METB N: N-acetyl-beta-neuraminic acid
Synon: METB N: N-acetylneuraminic acid
Synon: METB N: N-Acetylneuraminic acid
Synon: METB N: NAN
Synon: METB N: Neuraminic acid, N-acetyl-
Synon: METB N: Sialic acid
Synon: METB CAS: 131-48-6
Synon: METB KEGG: C00270
Synon: METB InChI: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
Synon: METB InChIKey: SQVRNKJHWKZAKO-PFQGKNLYSA-N
Synon: METB CLASS: Acid (Nonulosonic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2e26fb76-98d9-4f71-82e1-81c3527481f7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C33H78N2O9Si7
MW: 843,580
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2298
Num Peaks: 344
 70 15; 71 13; 72 100; 76 28; 77 32; 
 80 20; 81 29; 82 17; 83 22; 84 32; 
 85 16; 86 13; 87 23; 88 11; 89 194; 
 90 19; 91 11; 96 49; 97 9; 98 28; 
 99 27; 100 37; 101 104; 102 41; 103 547; 
 104 56; 105 36; 106 8; 107 11; 109 5; 
 111 9; 112 13; 113 22; 114 113; 115 51; 
 116 143; 117 334; 118 41; 119 29; 120 6; 
 121 4; 122 5; 123 21; 124 5; 126 68; 
 127 24; 128 55; 129 201; 130 48; 131 99; 
 132 94; 133 582; 134 73; 135 35; 136 7; 
 137 5; 138 5; 139 7; 140 19; 141 18; 
 142 43; 143 59; 144 64; 145 27; 150 16; 
 151 9; 152 11; 153 19; 154 38; 155 23; 
 156 88; 157 118; 158 33; 159 18; 160 5; 
 161 12; 162 4; 163 25; 164 5; 165 5; 
 166 11; 167 22; 168 24; 169 22; 170 34; 
 171 19; 172 69; 173 24; 174 15; 175 16; 
 176 5; 177 7; 179 7; 180 9; 181 23; 
 182 15; 183 10; 184 15; 185 7; 186 30; 
 187 14; 188 35; 189 61; 190 29; 191 72; 
 192 15; 193 10; 194 11; 195 29; 196 13; 
 197 9; 198 9; 199 4; 200 65; 201 18; 
 202 17; 203 23; 204 108; 205 360; 206 77; 
 207 55; 208 11; 209 7; 210 8; 211 4; 
 212 8; 213 6; 214 96; 215 33; 216 45; 
 217 437; 218 94; 219 44; 220 8; 221 41; 
 222 12; 223 12; 224 5; 225 6; 226 6; 
 227 70; 228 23; 229 54; 230 127; 231 41; 
 232 26; 233 9; 234 3; 235 4; 236 4; 
 237 4; 238 3; 239 5; 240 11; 241 12; 
 242 16; 243 24; 244 44; 245 131; 246 393; 
 247 94; 248 37; 249 7; 253 11; 254 9; 
 255 9; 256 13; 257 7; 258 87; 259 44; 
 260 19; 261 57; 262 14; 263 7; 264 3; 
 265 5; 267 5; 268 9; 269 12; 270 12; 
 271 34; 272 18; 273 7; 274 10; 275 109; 
 276 25; 277 30; 278 12; 279 9; 280 3; 
 281 4; 282 6; 283 5; 284 16; 285 46; 
 286 16; 287 9; 288 7; 289 9; 290 1000; 
 291 252; 292 104; 293 22; 294 7; 295 5; 
 296 4; 297 10; 298 5; 299 5; 300 10; 
 301 9; 302 8; 303 3; 304 4; 305 21; 
 306 9; 307 52; 308 15; 309 10; 310 3; 
 311 4; 312 7; 313 26; 314 16; 315 7; 
 316 5; 317 5; 318 37; 319 348; 320 138; 
 321 59; 322 15; 323 5; 325 2; 326 2; 
 327 3; 328 5; 329 5; 330 7; 331 7; 
 332 21; 333 8; 334 4; 335 3; 341 2; 
 342 3; 343 12; 344 50; 345 20; 346 23; 
 347 22; 348 15; 349 5; 350 2; 355 9; 
 356 4; 357 3; 358 8; 359 5; 360 14; 
 361 20; 362 7; 363 2; 364 7; 365 3; 
 366 2; 369 2; 370 3; 371 3; 372 38; 
 373 29; 374 22; 375 9; 376 4; 384 2; 
 385 5; 386 4; 387 10; 388 5; 389 3; 
 390 3; 391 2; 393 2; 395 2; 398 2; 
 399 2; 401 3; 402 19; 403 21; 404 41; 
 405 15; 406 7; 411 2; 413 3; 414 3; 
 415 3; 416 3; 417 4; 418 2; 419 11; 
 420 6; 421 2; 433 482; 434 182; 435 85; 
 436 22; 437 5; 445 8; 446 4; 447 2; 
 448 2; 450 2; 459 2; 462 50; 463 60; 
 464 28; 465 12; 466 4; 474 3; 475 29; 
 476 13; 477 7; 478 2; 491 2; 493 2; 
 507 4; 508 2; 518 2; 521 4; 523 2; 
 535 8; 536 8; 537 4; 538 2; 547 3; 
 548 2; 552 25; 553 13; 554 8; 555 2; 
 564 3; 565 6; 566 4; 567 2; 

Name: M000230_A266007-101-xxx_NA_927528,38_PRED_MDN35_FAME_Spermine (5TMS) BP
Synon: MST N: Spermine (5TMS) BP
Synon: RI: 927528,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A266007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A266007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000230_no_correct
Synon: METB N: 4,9-diaza-1,12-dodecanediamine
Synon: METB N: 4,9-diazadodecane-1,12-diamine
Synon: METB N: Butane-1,4-diamine, N,N'-bis(3-aminopropyl)-
Synon: METB N: Gerontine
Synon: METB N: N,N'-bis(3-aminopropyl)-1,4-butanediamine
Synon: METB N: N,N'-Bis(3-aminopropyl)-1,4-butanediamine
Synon: METB N: N,N'-Bis(3-aminopropyl)-1,4-diaminobutane
Synon: METB N: N,N'-bis(3-aminopropyl)butane-1,4-diamine
Synon: METB N: N.N'- Bis83- aminopropyl)-1.4-butanediamine
Synon: METB N: spermine
Synon: METB N: Spermine
Synon: METB CAS: 71-44-3
Synon: METB KEGG: C00750
Synon: METB MAPMAN: spermine
Synon: METB InChI: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
Synon: METB InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Poly)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ac182cfc-cce3-46f0-b6f1-6bfc94910d4a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H66N4Si5
MW: 563,247
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2299
Num Peaks: 141
 70 380; 71 115; 72 226; 79 1; 81 3; 
 82 106; 83 88; 84 1000; 85 132; 86 775; 
 87 61; 88 80; 89 5; 90 3; 94 8; 
 96 175; 97 87; 98 316; 99 112; 100 396; 
 101 48; 102 128; 103 7; 104 1; 108 4; 
 109 7; 110 37; 111 169; 112 307; 113 81; 
 114 69; 115 28; 116 384; 117 55; 118 12; 
 125 16; 126 7; 127 10; 128 59; 129 51; 
 130 150; 131 26; 132 15; 137 1; 139 5; 
 140 3; 141 5; 142 123; 143 42; 144 15; 
 145 5; 146 99; 153 1; 155 23; 156 11; 
 157 11; 158 7; 159 2; 160 138; 161 13; 
 162 21; 163 5; 166 2; 168 2; 170 4; 
 171 10; 172 284; 173 56; 174 442; 175 77; 
 176 28; 185 11; 186 76; 187 27; 188 69; 
 189 12; 190 3; 198 1; 199 5; 200 3; 
 201 62; 202 21; 203 10; 204 1; 205 1; 
 206 3; 212 3; 213 9; 215 15; 216 4; 
 229 6; 233 5; 236 2; 242 3; 243 2; 
 244 1; 250 1; 253 2; 257 17; 258 4; 
 259 2; 268 1; 271 22; 272 4; 273 7; 
 276 2; 278 1; 284 1; 299 4; 300 5; 
 306 3; 308 3; 310 2; 311 1; 314 2; 
 315 2; 316 13; 317 6; 322 3; 337 3; 
 340 1; 341 1; 345 1; 354 3; 384 1; 
 386 1; 392 2; 393 1; 405 2; 427 4; 
 435 2; 443 3; 451 4; 466 2; 476 3; 
 492 1; 497 2; 508 2; 554 2; 555 2; 
 590 2; 

Name: M000825_A266010-101-xxx_NA_926428,62_PRED_MDN35_FAME_Gibberellin A7 (2TMS)
Synon: MST N: Gibberellin A7 (2TMS)
Synon: RI: 926428,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A266010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A266010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000825_ (1.alpha.,2.beta.,4a.alpha.,4b.beta.,10.beta.)-_correct
Synon: METB N: GA7
Synon: METB N: Gibb-3-ene-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-
Synon: METB N: Gibberellin A7
Synon: METB CAS: 510-75-8
Synon: METB KEGG: C00859
Synon: METB CLASS: Terpenoid (Gibberellin)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cce04a5d-9416-4278-8ea2-a655c1edcd69.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H38O5Si2
MW: 474,738
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2300
Num Peaks: 278
 70 30; 71 26; 72 86; 76 262; 77 487; 
 78 77; 79 227; 80 17; 81 107; 82 22; 
 83 33; 84 5; 85 19; 86 1; 87 7; 
 88 4; 89 63; 90 25; 91 428; 92 71; 
 93 103; 94 14; 95 35; 96 13; 97 19; 
 98 5; 99 21; 101 24; 102 17; 103 130; 
 104 49; 105 180; 106 34; 107 25; 108 3; 
 109 22; 110 1; 111 15; 113 21; 114 4; 
 115 228; 116 71; 117 174; 118 66; 119 147; 
 120 53; 121 20; 122 1; 123 9; 125 5; 
 126 3; 127 68; 128 176; 129 220; 130 60; 
 131 182; 132 124; 133 118; 134 34; 135 28; 
 137 3; 138 0; 139 17; 140 5; 141 185; 
 142 85; 143 187; 144 35; 145 49; 146 12; 
 150 15; 151 34; 152 92; 153 132; 154 63; 
 155 192; 156 75; 157 73; 158 29; 159 26; 
 160 9; 161 14; 162 11; 163 24; 164 14; 
 165 233; 166 115; 167 124; 168 48; 169 83; 
 170 33; 171 29; 172 11; 173 6; 175 5; 
 176 11; 177 22; 178 137; 179 251; 180 154; 
 181 238; 182 70; 183 47; 184 16; 185 43; 
 186 11; 187 7; 189 24; 190 14; 191 55; 
 192 53; 193 325; 194 252; 195 155; 196 46; 
 197 37; 198 19; 199 33; 200 13; 201 11; 
 202 4; 203 13; 204 7; 205 21; 206 60; 
 207 177; 208 115; 209 73; 210 38; 211 36; 
 212 21; 213 21; 214 4; 215 8; 216 1; 
 217 12; 218 4; 219 18; 220 13; 221 233; 
 222 1000; 223 459; 224 121; 225 26; 226 5; 
 227 10; 228 6; 229 14; 230 2; 231 10; 
 232 3; 233 9; 234 2; 235 26; 236 8; 
 237 19; 238 33; 239 48; 240 15; 241 51; 
 242 9; 243 11; 244 29; 245 13; 246 2; 
 247 1; 248 4; 249 19; 250 120; 251 45; 
 252 10; 253 9; 254 4; 255 20; 256 3; 
 257 5; 258 1; 259 12; 260 1; 261 1; 
 263 2; 264 0; 265 3; 266 17; 267 21; 
 268 12; 269 9; 270 6; 271 7; 272 4; 
 273 1; 274 1; 275 2; 276 1; 278 0; 
 279 5; 280 4; 281 12; 282 4; 283 6; 
 284 4; 285 7; 286 2; 287 2; 288 2; 
 289 10; 290 1; 291 1; 294 2; 295 14; 
 296 11; 297 24; 298 6; 299 5; 300 2; 
 301 3; 302 4; 303 3; 306 1; 309 0; 
 310 4; 311 33; 312 35; 313 25; 314 7; 
 315 1; 316 0; 318 1; 323 3; 324 16; 
 325 23; 326 4; 327 9; 328 8; 329 56; 
 330 15; 331 5; 332 0; 334 1; 339 35; 
 340 174; 341 69; 342 20; 343 3; 344 1; 
 345 0; 355 0; 356 36; 357 13; 358 5; 
 369 1; 384 25; 385 4; 386 2; 389 0; 
 397 0; 402 1; 415 0; 416 0; 429 0; 
 430 1; 446 2; 447 1; 448 0; 458 5; 
 459 56; 460 25; 461 6; 462 0; 473 0; 
 474 9; 475 3; 504 0; 550 0; 553 0; 
 562 0; 572 0; 592 0; 

Name: M000000_A266011-101-xxx_NA_923646,06_PRED_MDN35_FAME_Lactose_2_1MeOX_8TMS
Synon: MST N: Lactose_2_1MeOX_8TMS
Synon: RI: 923646,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A266011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A266011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4487704c-506e-4613-be90-9ea06cc7ad38.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2301
Num Peaks: 320
 70 4; 71 4; 76 9; 77 5; 78 2; 
 79 3; 80 1; 81 31; 82 5; 83 6; 
 84 2; 85 7; 86 1; 87 6; 88 2; 
 89 40; 90 4; 91 4; 93 1; 94 1; 
 95 2; 96 1; 97 7; 98 2; 99 7; 
 100 1; 101 23; 103 284; 104 29; 105 14; 
 106 1; 107 1; 109 10; 110 1; 111 6; 
 112 2; 113 12; 114 3; 115 11; 116 22; 
 117 103; 118 12; 119 12; 120 1; 121 1; 
 123 1; 125 2; 126 2; 127 12; 129 360; 
 130 49; 131 63; 132 11; 133 82; 134 11; 
 135 12; 136 1; 137 1; 139 5; 140 1; 
 141 9; 142 27; 143 59; 144 9; 145 21; 
 150 8; 151 6; 152 1; 153 10; 154 8; 
 155 40; 156 11; 157 52; 158 8; 159 11; 
 160 3; 161 12; 162 2; 163 16; 164 2; 
 165 2; 166 1; 167 5; 168 2; 169 127; 
 170 22; 171 22; 172 3; 173 12; 174 4; 
 175 13; 176 2; 177 14; 178 2; 179 4; 
 180 1; 181 4; 182 2; 183 12; 184 2; 
 185 4; 186 1; 187 5; 189 113; 190 32; 
 191 684; 192 158; 193 88; 194 12; 195 6; 
 196 1; 197 3; 198 1; 199 11; 200 2; 
 201 9; 202 4; 204 1000; 205 663; 206 318; 
 207 80; 208 16; 209 7; 210 2; 211 3; 
 212 1; 213 2; 214 2; 215 17; 217 686; 
 218 213; 219 92; 220 19; 221 43; 222 10; 
 223 8; 224 2; 225 2; 226 1; 227 9; 
 228 3; 229 27; 230 43; 231 63; 232 18; 
 233 28; 234 7; 235 4; 236 1; 237 2; 
 238 1; 239 2; 241 9; 242 7; 243 259; 
 244 70; 245 53; 246 13; 247 20; 248 5; 
 249 4; 250 1; 251 2; 252 1; 253 2; 
 254 1; 255 6; 256 2; 257 22; 258 6; 
 259 18; 260 5; 261 5; 262 1; 263 4; 
 264 1; 265 25; 266 6; 267 6; 268 2; 
 269 3; 271 203; 272 56; 273 29; 274 6; 
 275 3; 276 1; 277 4; 278 4; 279 28; 
 280 8; 281 10; 282 2; 283 3; 284 1; 
 285 3; 286 1; 287 3; 288 1; 289 6; 
 290 2; 291 28; 292 10; 293 7; 294 2; 
 295 1; 297 2; 299 1; 301 1; 303 4; 
 304 9; 305 109; 306 36; 307 20; 308 5; 
 309 2; 311 1; 313 2; 315 2; 317 29; 
 318 14; 319 66; 320 22; 321 14; 322 3; 
 323 1; 325 1; 327 4; 328 1; 329 2; 
 330 1; 331 36; 332 24; 333 19; 334 7; 
 335 8; 336 2; 337 1; 341 5; 342 2; 
 343 2; 344 2; 345 22; 346 7; 347 9; 
 348 3; 349 2; 351 1; 355 2; 356 1; 
 357 1; 358 1; 359 14; 360 8; 361 299; 
 362 101; 363 52; 364 12; 365 3; 366 1; 
 373 1; 375 1; 376 1; 377 1; 378 1; 
 379 2; 380 1; 383 1; 387 2; 388 1; 
 393 6; 394 2; 395 1; 401 3; 402 1; 
 403 1; 405 1; 406 1; 407 3; 408 1; 
 409 1; 415 4; 416 2; 417 1; 419 1; 
 422 1; 431 8; 432 3; 433 3; 434 1; 
 435 13; 436 5; 437 3; 438 1; 449 1; 
 450 1; 451 14; 452 6; 453 3; 454 1; 
 461 1; 469 1; 475 1; 489 2; 490 1; 
 491 1; 521 62; 522 29; 523 16; 524 4; 
 525 4; 526 1; 539 5; 540 3; 541 2; 
 549 1; 569 6; 570 3; 571 1; 578 1; 

Name: M000000_A266012-101-xxx_NA_924585,38_PRED_MDN35_FAME_Unknown#sst-cgl-122
Synon: MST N: Unknown#sst-cgl-122
Synon: RI: 924585,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A266012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A266012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1e1c3dc0-7697-4eef-824e-57d6dea0d040.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2302
Num Peaks: 27
 81 17; 85 15; 103 127; 117 47; 129 121; 
 130 15; 131 25; 143 23; 161 24; 169 49; 
 189 32; 191 78; 199 13; 204 1000; 205 189; 
 206 87; 217 256; 218 63; 219 27; 243 67; 
 271 32; 291 12; 305 11; 361 101; 362 37; 
 363 19; 407 35; 

Name: M000000_A267001-101-xxx_NA_925021,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 925021,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A267001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A267001-101-xxx_
Synon: MST SEL MASS: 284|182|450|361|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/60183c02-1ebe-49b0-bfe8-4622ecc307e2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2304
Num Peaks: 83
 70 23; 71 37; 72 93; 76 67; 77 81; 
 78 41; 79 22; 81 103; 83 26; 85 39; 
 87 32; 89 203; 90 22; 91 39; 99 43; 
 101 129; 102 35; 103 643; 104 63; 105 49; 
 109 41; 113 40; 115 51; 116 50; 117 299; 
 118 33; 119 46; 127 29; 129 730; 130 93; 
 131 196; 133 331; 134 41; 135 46; 143 115; 
 145 35; 151 29; 153 44; 155 82; 157 117; 
 167 42; 169 467; 170 68; 171 43; 179 42; 
 181 44; 182 241; 183 75; 189 137; 191 191; 
 197 67; 203 59; 205 87; 207 29; 211 65; 
 212 249; 213 41; 215 36; 217 1000; 218 260; 
 219 114; 229 56; 231 80; 232 114; 233 40; 
 243 200; 244 52; 245 49; 254 96; 255 36; 
 259 27; 271 181; 272 47; 284 655; 285 177; 
 286 67; 305 40; 361 475; 362 155; 363 74; 
 450 126; 451 91; 452 45; 

Name: M000000_A267003-101-xxx_NA_926042,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 926042,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A267003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A267003-101-xxx_
Synon: MST SEL MASS: 363|273|175|204|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f4909557-5215-439d-8a1d-ec1b9d4c46b6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2305
Num Peaks: 41
 103 186; 115 63; 117 287; 119 38; 129 174; 
 130 88; 131 75; 133 75; 143 63; 145 63; 
 155 50; 157 75; 169 50; 175 312; 176 38; 
 183 38; 189 63; 191 125; 201 38; 204 1000; 
 205 174; 206 75; 217 349; 218 88; 219 38; 
 229 38; 231 50; 243 25; 245 25; 257 38; 
 259 25; 271 13; 273 136; 274 25; 289 25; 
 319 63; 345 63; 361 25; 363 161; 364 38; 
 365 25; 

Name: M000000_A267006-101-xxx_NA_926972,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 926972,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A267006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A267006-101-xxx_
Synon: MST SEL MASS: 423|204|217|243|361
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dc1ca9fe-e8a7-4ef4-8bf1-901028970689.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2306
Num Peaks: 46
 85 26; 101 51; 103 183; 104 19; 115 17; 
 116 32; 117 71; 129 203; 130 22; 131 23; 
 133 47; 143 33; 157 26; 161 24; 163 15; 
 169 20; 189 57; 190 13; 191 90; 192 10; 
 193 12; 204 1000; 205 218; 206 77; 207 14; 
 217 295; 218 73; 219 34; 221 14; 231 16; 
 243 87; 244 20; 245 14; 259 15; 271 20; 
 305 17; 307 20; 319 15; 331 9; 333 10; 
 361 106; 362 29; 363 13; 423 50; 424 20; 
 425 10; 

Name: M001183_A267008-101-xxx_NA_854952,81_TRUE_MDN35_FAME_beta-D-Fructofuranosyl-(2,1)-beta-D-Fructofuranose (1MEOX) (8TMS) MP
Synon: MST N: beta-D-Fructofuranosyl-(2,1)-beta-D-Fructofuranose (1MEOX) (8TMS) MP
Synon: RI: 854952,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A267008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A267008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001183_NA_correct
Synon: METB N: beta-D-Fructofuranosyl-(2,1)-beta-D-Fructofuranose
Synon: METB KEGG: C01711
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1
Synon: METB InChIKey: WOHYVFWWTVNXTP-IYDDCBTQSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/02b6afe0-d2ca-4425-abe0-72d52ec4c1a2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2307
Num Peaks: 331
 70 17; 71 16; 72 52; 76 21; 77 28; 
 78 5; 79 9; 80 4; 81 18; 82 50; 
 83 18; 84 20; 85 21; 86 6; 87 18; 
 88 14; 89 160; 90 14; 91 9; 92 2; 
 93 3; 94 4; 95 4; 96 4; 97 5; 
 98 7; 99 19; 100 23; 101 56; 102 18; 
 103 882; 104 86; 105 51; 106 4; 107 2; 
 108 3; 109 10; 110 4; 111 14; 112 4; 
 113 25; 114 19; 115 19; 116 17; 117 191; 
 118 21; 119 22; 120 2; 121 1; 122 0; 
 123 0; 124 3; 125 4; 126 7; 127 13; 
 128 15; 129 242; 130 37; 131 60; 132 9; 
 133 176; 134 23; 135 14; 136 2; 137 1; 
 138 2; 139 4; 140 10; 141 11; 142 67; 
 143 59; 144 15; 145 14; 146 4; 150 8; 
 151 5; 152 4; 153 5; 154 6; 155 13; 
 156 16; 157 43; 158 15; 159 12; 160 3; 
 161 6; 162 1; 163 23; 164 4; 165 3; 
 166 2; 167 2; 168 6; 169 86; 170 16; 
 171 8; 172 20; 173 51; 174 13; 175 13; 
 176 3; 177 9; 178 2; 179 1; 180 5; 
 181 3; 182 3; 183 6; 184 7; 185 5; 
 186 6; 187 4; 188 4; 189 63; 190 16; 
 191 57; 192 10; 193 5; 194 1; 195 1; 
 196 5; 197 3; 198 9; 199 3; 200 3; 
 201 9; 202 12; 203 12; 204 34; 205 65; 
 206 14; 207 10; 208 2; 209 1; 210 1; 
 211 1; 212 1; 213 1; 214 5; 215 27; 
 216 12; 217 1000; 218 215; 219 98; 220 15; 
 221 15; 222 4; 223 2; 224 2; 225 1; 
 226 1; 227 1; 228 7; 229 18; 230 56; 
 231 21; 232 10; 233 4; 234 2; 235 2; 
 236 1; 237 1; 238 1; 239 1; 240 2; 
 241 1; 242 2; 243 21; 244 16; 245 10; 
 246 5; 247 4; 248 2; 249 2; 250 1; 
 251 1; 252 1; 253 0; 254 2; 255 2; 
 256 17; 257 36; 258 11; 259 7; 260 7; 
 261 6; 262 13; 263 4; 264 2; 265 2; 
 266 1; 267 0; 268 2; 269 1; 270 4; 
 271 23; 272 7; 273 4; 274 3; 275 2; 
 276 2; 277 16; 278 8; 279 4; 280 1; 
 281 1; 282 0; 283 0; 284 0; 285 0; 
 286 1; 287 1; 288 3; 289 1; 290 1; 
 291 6; 292 2; 293 3; 294 1; 295 0; 
 296 0; 297 0; 298 0; 300 2; 301 0; 
 302 1; 303 3; 304 1; 305 6; 306 5; 
 307 82; 308 25; 309 12; 310 3; 311 1; 
 312 0; 313 0; 314 4; 315 1; 316 1; 
 317 1; 318 24; 319 18; 320 10; 321 3; 
 322 1; 324 0; 326 0; 327 0; 328 2; 
 329 1; 330 1; 331 3; 332 1; 333 1; 
 334 0; 335 0; 341 0; 342 0; 343 0; 
 344 1; 345 1; 346 2; 347 3; 348 1; 
 349 1; 350 0; 358 2; 359 3; 360 4; 
 361 77; 362 28; 363 13; 364 3; 365 1; 
 366 0; 376 0; 377 0; 378 0; 379 0; 
 381 0; 383 0; 386 0; 390 3; 391 1; 
 392 1; 393 0; 394 0; 399 0; 401 0; 
 402 0; 403 0; 404 1; 405 0; 406 0; 
 407 0; 408 0; 415 0; 418 0; 419 0; 
 420 0; 421 0; 433 1; 434 0; 435 1; 
 436 3; 437 25; 438 13; 439 7; 440 2; 
 441 0; 449 0; 450 2; 451 4; 452 2; 
 453 1; 454 0; 462 0; 464 0; 479 1; 
 480 11; 481 7; 482 3; 483 1; 484 0; 
 485 0; 503 0; 525 0; 554 0; 555 0; 
 556 0; 

Name: M001093_A267009-101-xxx_NA_946745_TRUE_MDN35_FAME_Estradiol, 17alpha- (2TMS)
Synon: MST N: Estradiol, 17alpha- (2TMS)
Synon: RI: 946745
Synon: RI MDN35 FAME: TRUE
Synon: MST: A267009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A267009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001093_NA_correct
Synon: METB N: 1,3,5(10)-Estratriene-3,17alpha-diol
Synon: METB N: 1,3,5[10] Estratriene-3,17 alpha- diol
Synon: METB N: 17A-Estradiol
Synon: METB N: 17alpha-estradiol
Synon: METB N: alpha-estradiol
Synon: METB N: alpha-Estradiol
Synon: METB N: estra-1,3,5(10)trien-3,17alpha-diol
Synon: METB N: estra-1,3,5(10)-triene-3,17alpha-diol
Synon: METB N: Estradiol, 17alpha-
Synon: METB N: Estradiol-17alpha
Synon: METB CAS: 57-91-0
Synon: METB KEGG: C00951
Synon: METB InChI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1
Synon: METB InChIKey: VOXZDWNPVJITMN-SFFUCWETSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/eea37bfc-aa54-44cc-8169-ddba496a068e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H40O2Si2
MW: 416,745
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2308
Num Peaks: 328
 70 28; 71 34; 72 76; 76 151; 77 283; 
 78 54; 79 284; 80 36; 81 231; 82 41; 
 83 38; 84 8; 85 94; 86 25; 87 52; 
 88 19; 89 73; 90 17; 91 304; 92 45; 
 93 203; 94 57; 95 126; 96 13; 97 16; 
 98 9; 99 50; 100 18; 101 168; 102 53; 
 103 113; 104 27; 105 170; 106 27; 107 165; 
 108 38; 109 44; 110 7; 111 15; 112 5; 
 113 27; 114 29; 115 543; 116 96; 117 92; 
 118 17; 119 60; 120 24; 121 43; 122 6; 
 123 9; 124 2; 125 7; 126 23; 127 97; 
 128 202; 129 1000; 130 169; 131 98; 132 20; 
 133 77; 134 36; 135 84; 136 12; 137 15; 
 138 4; 139 32; 140 13; 141 133; 142 45; 
 143 52; 144 17; 145 77; 146 19; 150 18; 
 151 48; 152 62; 153 61; 154 29; 155 57; 
 156 16; 157 29; 158 10; 159 110; 160 22; 
 161 107; 162 26; 163 150; 164 42; 165 102; 
 166 31; 167 51; 168 18; 169 37; 170 12; 
 171 27; 172 9; 173 27; 174 9; 175 38; 
 176 22; 177 166; 178 59; 179 133; 180 63; 
 181 38; 182 18; 183 31; 184 12; 185 75; 
 186 20; 187 61; 188 24; 189 140; 190 42; 
 191 43; 192 38; 193 69; 194 21; 195 20; 
 196 9; 197 16; 198 9; 199 48; 200 31; 
 201 116; 202 39; 203 127; 204 51; 205 222; 
 206 57; 207 26; 208 8; 209 11; 210 6; 
 211 15; 212 9; 213 23; 214 19; 215 108; 
 216 56; 217 164; 218 264; 219 87; 220 25; 
 221 12; 222 5; 223 13; 224 7; 225 12; 
 226 7; 227 25; 228 12; 229 171; 230 181; 
 231 328; 232 386; 233 99; 234 28; 235 11; 
 236 8; 237 19; 238 9; 239 19; 240 10; 
 241 22; 242 33; 243 78; 244 202; 245 94; 
 246 29; 247 9; 248 3; 249 4; 250 4; 
 251 13; 252 9; 253 27; 254 18; 255 39; 
 256 39; 257 60; 258 43; 259 16; 260 6; 
 261 3; 262 2; 263 2; 264 3; 265 6; 
 266 4; 267 15; 268 14; 269 72; 270 50; 
 271 53; 272 34; 273 12; 274 5; 275 3; 
 276 2; 277 3; 278 3; 279 5; 280 3; 
 281 10; 282 12; 283 94; 284 154; 285 745; 
 286 247; 287 105; 288 25; 289 7; 290 3; 
 291 3; 292 2; 293 3; 294 3; 295 8; 
 296 7; 297 75; 298 120; 299 45; 300 32; 
 301 10; 302 4; 303 3; 304 2; 305 3; 
 306 2; 307 2; 309 12; 310 8; 311 35; 
 312 14; 313 6; 314 3; 316 1; 317 1; 
 318 2; 319 4; 320 3; 321 2; 322 1; 
 325 108; 326 176; 327 62; 328 18; 330 1; 
 331 1; 332 1; 333 1; 334 1; 335 1; 
 336 1; 338 1; 339 1; 340 1; 341 1; 
 342 2; 344 1; 345 1; 346 1; 347 1; 
 348 1; 349 1; 350 1; 351 1; 352 1; 
 353 1; 354 1; 355 1; 358 1; 360 1; 
 361 2; 362 1; 364 1; 365 1; 366 1; 
 367 1; 368 1; 369 1; 370 1; 371 2; 
 372 1; 373 2; 374 2; 378 1; 379 1; 
 380 1; 381 1; 382 1; 383 1; 384 1; 
 387 1; 388 2; 391 1; 392 1; 393 1; 
 394 1; 395 0; 396 1; 397 0; 398 0; 
 399 0; 400 1; 401 13; 404 4; 405 1; 
 408 0; 409 0; 412 0; 413 1; 414 2; 
 415 35; 417 144; 418 57; 419 17; 420 4; 
 421 0; 426 0; 428 0; 440 0; 441 0; 
 445 0; 463 0; 483 0; 

Name: M000872_A267010-101-xxx_NA_993076,25_TRUE_MDN35_FAME_Lumichrome (2TMS)
Synon: MST N: Lumichrome (2TMS)
Synon: RI: 993076,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A267010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A267010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000872_NA_correct
Synon: METB N: 7,8-Dimethylalloxazine
Synon: METB N: 7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione
Synon: METB N: lumichrome
Synon: METB N: Lumichrome
Synon: METB CAS: 1086-80-2
Synon: METB KEGG: C01727
Synon: METB MAPMAN: lumichrome
Synon: METB InChI: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
Synon: METB InChIKey: ZJTJUVIJVLLGSP-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6d05c7ff-79cb-4803-b2a6-f8f6d1eed383.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H26N4O2Si2
MW: 386,596
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2309
Num Peaks: 350
 70 258; 71 51; 72 352; 76 61; 77 222; 
 78 57; 79 24; 80 7; 81 3; 82 5; 
 83 15; 84 175; 85 44; 86 117; 87 48; 
 88 22; 89 105; 90 52; 91 164; 92 28; 
 93 15; 94 9; 95 14; 96 7; 97 9; 
 98 23; 99 45; 100 574; 101 98; 102 127; 
 103 247; 104 80; 105 37; 106 8; 107 7; 
 108 5; 109 4; 110 8; 111 38; 112 11; 
 113 18; 114 41; 115 60; 116 164; 117 125; 
 118 63; 119 34; 120 11; 121 7; 122 5; 
 123 4; 124 10; 125 6; 126 12; 127 57; 
 128 61; 129 42; 130 114; 131 276; 132 64; 
 133 123; 134 22; 135 15; 136 3; 137 2; 
 138 2; 139 4; 140 6; 141 33; 142 32; 
 143 34; 144 33; 145 20; 146 18; 150 19; 
 151 7; 152 3; 153 15; 154 10; 155 20; 
 156 30; 157 63; 158 90; 159 32; 160 36; 
 161 12; 162 9; 163 4; 164 4; 165 2; 
 166 4; 167 5; 168 9; 169 17; 170 70; 
 171 67; 172 59; 173 26; 174 154; 175 32; 
 176 18; 177 5; 178 122; 179 16; 180 9; 
 181 18; 182 107; 183 25; 184 16; 185 29; 
 186 20; 187 27; 188 15; 189 7; 190 4; 
 191 2; 192 1; 193 2; 194 3; 195 7; 
 196 13; 197 18; 198 91; 199 30; 200 14; 
 201 20; 202 11; 203 8; 204 3; 205 2; 
 206 1; 207 2; 208 2; 209 33; 210 11; 
 211 8; 212 29; 213 19; 214 22; 215 15; 
 216 8; 217 5; 218 3; 219 2; 220 3; 
 221 3; 222 4; 223 20; 224 15; 225 22; 
 226 23; 227 24; 228 96; 229 29; 230 13; 
 231 5; 232 3; 233 2; 234 2; 235 1; 
 236 1; 237 3; 238 5; 239 31; 240 15; 
 241 10; 242 31; 243 23; 244 11; 245 8; 
 246 3; 247 2; 248 1; 249 1; 250 1; 
 251 2; 252 3; 253 8; 254 26; 255 107; 
 256 50; 257 16; 258 8; 259 5; 260 3; 
 261 4; 262 2; 263 1; 264 1; 265 2; 
 266 2; 267 10; 268 9; 269 16; 270 36; 
 271 19; 272 9; 273 5; 274 3; 275 2; 
 276 2; 277 2; 278 1; 279 2; 280 2; 
 281 27; 282 11; 283 62; 284 19; 285 13; 
 286 12; 287 6; 288 4; 289 2; 290 2; 
 291 2; 292 1; 293 1; 294 1; 295 6; 
 296 10; 297 83; 298 45; 299 34; 300 15; 
 301 6; 302 7; 303 3; 304 2; 305 1; 
 306 1; 307 1; 308 1; 309 1; 310 3; 
 311 26; 312 65; 313 147; 314 66; 315 22; 
 316 12; 317 5; 318 2; 319 1; 320 1; 
 321 1; 322 1; 323 1; 324 1; 325 2; 
 326 5; 327 71; 328 39; 329 25; 330 10; 
 331 4; 332 2; 333 1; 334 1; 335 1; 
 336 1; 337 1; 338 1; 339 2; 340 2; 
 341 8; 342 8; 343 15; 344 13; 345 7; 
 346 3; 347 2; 348 2; 349 1; 350 2; 
 351 1; 352 2; 353 3; 354 5; 355 36; 
 356 38; 357 18; 358 7; 359 3; 360 2; 
 361 2; 362 2; 363 2; 364 2; 365 2; 
 366 2; 367 3; 368 4; 369 17; 370 72; 
 371 413; 372 220; 373 81; 374 23; 375 6; 
 376 4; 377 5; 378 7; 379 7; 380 8; 
 381 8; 382 7; 383 7; 384 16; 385 112; 
 386 1000; 387 359; 388 157; 389 39; 390 10; 
 391 2; 392 1; 393 1; 394 1; 395 1; 
 396 1; 397 1; 398 0; 407 0; 408 0; 
 409 0; 410 0; 411 1; 412 1; 413 0; 
 414 0; 415 0; 416 0; 428 0; 429 0; 
 430 0; 431 0; 445 0; 446 0; 447 0; 
 448 0; 449 0; 450 0; 460 1; 461 0; 
 462 0; 466 0; 467 0; 516 0; 574 0; 

Name: M000511_A268001-101-xxx_NA_927721,88_PRED_MDN35_FAME_Fructose-1,6-diphosphate (7TMS)
Synon: MST N: Fructose-1,6-diphosphate (7TMS)
Synon: RI: 927721,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A268001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A268001-101-xxx_
Synon: MST SEL MASS: 445|230|589|299|315
Synon: METB: M000511_D-_preferred
Synon: METB N: (beta anomer)Phosphoric acid mono-(2,3,4-trihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-ylmethyl) ester
Synon: METB N: 1,6-di-O-phosphono-beta-D-fructofuranose
Synon: METB N: BETA FRUCTOSE 1,6-DIPHOSPHATE
Synon: METB N: beta-D-fructofuranose 1,6-bis(dihydrogen phosphate)
Synon: METB N: beta-D-fructofuranose 1,6-bisphosphate
Synon: METB N: beta-D-Fructose 1,6-bisphosphate
Synon: METB N: Fructose 1,6-diphosphatePhosphoric acid mono-(2,3,4-trihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-ylmethyl) ester
Synon: METB N: Fructose-1,6-bisphosphate
Synon: METB N: Fructose-1,6-diphosphate
Synon: METB CAS: 488-69-7
Synon: METB KEGG: C00354
Synon: METB InChI: InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
Synon: METB InChIKey: RNBGYGVWRKECFJ-ARQDHWQXSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000511_DL-_correct
Synon: METB N: (beta anomer)Phosphoric acid mono-(2,3,4-trihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-ylmethyl) ester
Synon: METB N: 1,6-di-O-phosphono-beta-D-fructofuranose
Synon: METB N: BETA FRUCTOSE 1,6-DIPHOSPHATE
Synon: METB N: beta-D-fructofuranose 1,6-bis(dihydrogen phosphate)
Synon: METB N: beta-D-fructofuranose 1,6-bisphosphate
Synon: METB N: beta-D-Fructose 1,6-bisphosphate
Synon: METB N: Fructose 1,6-diphosphatePhosphoric acid mono-(2,3,4-trihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-ylmethyl) ester
Synon: METB N: Fructose-1,6-bisphosphate
Synon: METB N: Fructose-1,6-diphosphate
Synon: METB KEGG: C00354
Synon: METB InChI: InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)
Synon: METB InChIKey: RNBGYGVWRKECFJ-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000511_L-_rare
Synon: METB N: (beta anomer)Phosphoric acid mono-(2,3,4-trihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-ylmethyl) ester
Synon: METB N: 1,6-di-O-phosphono-beta-D-fructofuranose
Synon: METB N: BETA FRUCTOSE 1,6-DIPHOSPHATE
Synon: METB N: beta-D-fructofuranose 1,6-bis(dihydrogen phosphate)
Synon: METB N: beta-D-fructofuranose 1,6-bisphosphate
Synon: METB N: beta-D-Fructose 1,6-bisphosphate
Synon: METB N: Fructose 1,6-diphosphatePhosphoric acid mono-(2,3,4-trihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-ylmethyl) ester
Synon: METB N: Fructose-1,6-bisphosphate
Synon: METB N: Fructose-1,6-diphosphate
Synon: METB InChI: InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m0/s1
Synon: METB InChIKey: XPYBSIWDXQFNMH-FUTKDDECSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9b7333c7-b712-4972-b96e-03fadc90c520.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H70O12P2Si7
MW: 845,384
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2310
Num Peaks: 265
 70 1; 71 9; 76 12; 77 16; 79 1; 
 81 17; 82 34; 83 12; 85 11; 87 8; 
 89 13; 91 1; 95 1; 97 12; 98 7; 
 99 14; 101 38; 102 14; 103 63; 104 8; 
 105 6; 107 1; 109 20; 111 12; 113 30; 
 114 2; 115 19; 116 11; 117 40; 118 5; 
 119 13; 121 2; 123 1; 125 15; 126 2; 
 127 19; 129 232; 130 33; 131 45; 133 131; 
 134 16; 135 31; 136 1; 137 9; 139 3; 
 140 43; 141 42; 142 32; 143 59; 144 12; 
 145 13; 150 9; 151 21; 152 1; 153 7; 
 154 2; 155 25; 156 21; 157 45; 158 10; 
 159 8; 161 2; 163 6; 165 1; 166 1; 
 167 8; 169 28; 170 2; 171 4; 173 8; 
 175 1; 177 33; 178 4; 179 4; 180 3; 
 181 19; 182 10; 183 32; 184 8; 185 3; 
 187 8; 189 19; 190 15; 191 69; 192 11; 
 193 25; 194 2; 195 31; 196 21; 197 13; 
 198 4; 199 9; 200 22; 201 10; 202 7; 
 203 6; 204 66; 205 33; 207 65; 208 13; 
 209 15; 211 155; 212 23; 213 17; 215 253; 
 216 55; 217 184; 218 39; 219 20; 220 1; 
 221 55; 222 14; 223 8; 225 100; 226 19; 
 227 57; 228 11; 229 35; 230 378; 231 97; 
 232 35; 233 5; 234 1; 239 2; 240 4; 
 241 21; 242 4; 243 31; 244 8; 245 4; 
 247 2; 253 6; 254 2; 255 18; 256 7; 
 257 89; 258 21; 259 11; 260 1; 267 2; 
 269 13; 270 23; 271 77; 272 21; 273 12; 
 274 2; 275 3; 281 11; 283 32; 284 10; 
 285 37; 286 7; 287 4; 288 2; 289 1; 
 295 16; 297 9; 299 591; 300 141; 301 81; 
 302 15; 303 14; 305 7; 311 2; 313 27; 
 315 1000; 316 242; 317 134; 318 27; 319 17; 
 320 1; 328 137; 329 39; 330 19; 331 6; 
 332 2; 335 1; 341 11; 342 3; 343 37; 
 344 10; 345 22; 346 6; 347 12; 348 5; 
 355 6; 356 21; 357 47; 358 14; 359 10; 
 360 4; 361 6; 362 1; 363 1; 367 1; 
 369 35; 370 12; 371 12; 372 2; 373 38; 
 374 10; 375 6; 376 1; 381 1; 382 2; 
 383 4; 384 1; 385 4; 387 109; 388 40; 
 389 26; 390 7; 391 2; 399 3; 400 1; 
 407 2; 408 2; 409 2; 422 5; 423 20; 
 424 6; 425 7; 426 2; 427 1; 431 2; 
 437 2; 441 1; 443 8; 444 11; 445 159; 
 446 59; 447 33; 448 8; 449 2; 451 12; 
 452 4; 453 4; 454 1; 455 3; 456 1; 
 457 5; 458 3; 469 2; 470 1; 471 2; 
 472 5; 473 2; 474 1; 497 6; 498 2; 
 499 6; 500 2; 501 2; 511 2; 512 2; 
 513 16; 514 6; 515 8; 516 3; 517 1; 
 525 2; 526 1; 541 8; 542 3; 543 2; 

Name: M000000_A268003-101-xxx_NA_928600_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 928600
Synon: RI MDN35 FAME: PRED
Synon: MST: A268003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A268003-101-xxx_
Synon: MST SEL MASS: 259|349|160|204|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9f73cc6a-f732-4757-a942-8bd67507bef8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2311
Num Peaks: 43
 89 55; 101 109; 103 361; 115 36; 116 73; 
 117 128; 129 251; 131 55; 133 109; 143 55; 
 157 109; 160 306; 161 73; 169 91; 189 91; 
 191 146; 203 36; 204 725; 205 182; 206 73; 
 217 852; 218 182; 219 91; 230 36; 231 55; 
 243 91; 259 1000; 260 215; 261 91; 262 36; 
 271 36; 291 36; 305 73; 306 36; 307 36; 
 319 73; 349 233; 350 73; 351 36; 361 146; 
 362 36; 437 36; 480 18; 

Name: M000000_A268004-101-xxx_NA_930370,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 930370,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A268004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A268004-101-xxx_
Synon: MST SEL MASS: 423|204|217|361|243
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0fae8e50-4fa7-4375-a9b7-27b8dcbbb01c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2312
Num Peaks: 30
 101 30; 103 138; 116 30; 117 99; 129 193; 
 130 20; 131 25; 133 35; 157 15; 169 20; 
 189 55; 191 75; 204 1000; 205 263; 206 75; 
 207 40; 217 258; 218 55; 219 30; 243 65; 
 244 15; 271 20; 305 20; 319 25; 333 20; 
 361 123; 362 35; 363 40; 423 60; 424 20; 

Name: M000000_A268008-101-xxx_NA_930880,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 930880,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A268008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A268008-101-xxx_
Synon: MST SEL MASS: 284|182|450|361|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a4b77941-d297-4ce7-a527-df984581db01.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2313
Num Peaks: 37
 77 201; 79 648; 103 648; 117 352; 129 548; 
 130 101; 131 201; 133 201; 143 151; 157 151; 
 169 302; 182 151; 189 151; 191 251; 197 251; 
 204 648; 205 201; 207 151; 212 201; 217 1000; 
 218 201; 219 101; 221 101; 231 101; 232 101; 
 233 101; 243 201; 271 201; 284 698; 285 151; 
 319 101; 331 101; 361 352; 362 101; 363 101; 
 450 201; 451 101; 

Name: M000506_A268009-101-xxx_NA_927041,38_PRED_MDN35_FAME_Glyceric acid-1,3-diphosphate (5TMS)
Synon: MST N: Glyceric acid-1,3-diphosphate (5TMS)
Synon: RI: 927041,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A268009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A268009-101-xxx_
Synon: MST SEL MASS: 369|315|387|459|357
Synon: METB: M000506_D-_preferred
Synon: METB N: 1,3-bisphosphoglyceric acid
Synon: METB N: 2,3-bis(phosphonooxy)propanoic acid
Synon: METB N: Glyceric acid-1,3-diphosphate
Synon: METB KEGG: C01159
Synon: METB CLASS: Acid (Phosphate)
Synon: METB: M000506_L-_rare
Synon: METB N: 1,3-bisphosphoglyceric acid
Synon: METB N: 2,3-bis(phosphonooxy)propanoic acid
Synon: METB N: Glyceric acid-1,3-diphosphate
Synon: METB KEGG: C03339
Synon: METB CLASS: Acid (Phosphate)
Synon: METB: M000506_DL-_correct
Synon: METB N: 1,3-bisphosphoglyceric acid
Synon: METB N: 2,3-bis(phosphonooxy)propanoic acid
Synon: METB N: Glyceric acid-1,3-diphosphate
Synon: METB KEGG: C00236
Synon: METB InChI: InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)
Synon: METB InChIKey: LJQLQCAXBUHEAZ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f407d8f8-0776-4aed-8c29-6821326c407b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C18H48O10P2Si5
MW: 626,943
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2314
Num Peaks: 326
 70 10; 71 31; 76 11; 77 17; 78 3; 
 81 36; 83 5; 85 17; 89 34; 90 2; 
 91 5; 92 2; 93 32; 95 12; 96 2; 
 97 11; 98 9; 99 28; 101 139; 106 3; 
 109 35; 110 3; 111 21; 113 144; 115 128; 
 116 120; 117 67; 118 8; 119 16; 120 3; 
 124 3; 125 3; 127 53; 129 744; 130 78; 
 131 80; 133 216; 134 30; 135 57; 137 18; 
 138 3; 139 4; 143 74; 144 13; 145 51; 
 151 25; 152 3; 153 7; 155 14; 156 6; 
 157 7; 159 38; 161 4; 162 3; 167 11; 
 169 16; 170 11; 171 23; 173 191; 174 27; 
 175 14; 181 37; 182 6; 183 12; 184 4; 
 185 6; 186 2; 187 14; 189 29; 191 45; 
 192 8; 193 39; 194 7; 195 58; 196 13; 
 197 20; 198 15; 199 35; 200 10; 201 6; 
 202 2; 203 9; 205 17; 207 100; 208 19; 
 209 27; 211 498; 212 71; 213 49; 214 5; 
 215 7; 216 11; 217 72; 219 11; 221 11; 
 222 3; 223 3; 225 152; 226 25; 227 147; 
 228 24; 229 17; 230 2; 231 3; 233 11; 
 235 3; 237 12; 239 3; 241 17; 242 13; 
 243 138; 244 24; 245 17; 246 3; 247 2; 
 248 1; 249 2; 253 57; 254 10; 255 14; 
 256 5; 257 13; 258 3; 259 4; 261 1; 
 263 10; 265 1; 266 1; 267 11; 268 28; 
 269 52; 270 12; 271 15; 272 3; 273 2; 
 274 3; 275 2; 279 2; 281 19; 282 5; 
 283 56; 284 10; 285 84; 286 17; 287 13; 
 288 3; 289 7; 290 2; 294 3; 295 9; 
 296 5; 297 79; 299 1000; 300 279; 301 153; 
 302 21; 303 8; 304 2; 306 1; 309 3; 
 311 16; 312 7; 313 42; 314 69; 315 855; 
 316 259; 317 148; 318 28; 319 7; 320 2; 
 321 1; 322 2; 323 1; 325 4; 326 31; 
 327 10; 328 15; 329 8; 331 1; 333 1; 
 335 2; 339 2; 341 61; 342 29; 343 20; 
 344 6; 345 3; 346 2; 348 1; 349 1; 
 350 2; 351 4; 353 5; 354 3; 355 6; 
 357 142; 358 40; 359 30; 360 9; 362 3; 
 363 2; 364 1; 368 3; 369 214; 370 133; 
 371 118; 372 42; 373 31; 374 6; 375 4; 
 376 3; 377 2; 378 1; 379 2; 380 1; 
 381 1; 383 2; 385 21; 386 31; 387 372; 
 388 120; 389 72; 390 19; 391 5; 392 2; 
 397 4; 398 1; 399 2; 401 6; 402 4; 
 403 8; 404 3; 405 3; 406 1; 411 3; 
 412 3; 413 5; 414 5; 415 96; 416 32; 
 417 20; 418 3; 422 1; 423 2; 425 7; 
 426 2; 427 3; 428 2; 429 4; 430 2; 
 431 1; 432 1; 435 1; 437 4; 438 2; 
 439 2; 440 1; 441 22; 442 15; 443 27; 
 444 8; 445 5; 446 2; 447 1; 449 2; 
 450 2; 451 18; 452 5; 453 8; 454 2; 
 455 1; 457 9; 458 5; 459 45; 460 13; 
 461 13; 462 3; 463 2; 465 1; 466 1; 
 467 1; 468 1; 469 6; 470 4; 471 2; 
 472 1; 473 1; 475 11; 476 4; 477 3; 
 478 1; 480 1; 483 1; 485 2; 486 1; 
 497 1; 501 1; 502 1; 507 2; 509 1; 
 511 1; 512 1; 513 1; 515 26; 516 8; 
 517 7; 518 3; 519 1; 522 1; 523 2; 
 524 2; 525 3; 526 1; 527 2; 529 2; 
 530 2; 531 6; 535 1; 539 1; 541 18; 
 542 10; 543 6; 544 1; 545 1; 578 1; 
 581 1; 

Name: M001184_A268010-101-xxx_NA_932193,25_PRED_MDN35_FAME_alpha-D-Mannopyranosyl-(1,2)-D-mannopyranose (1MEOX) (8TMS) BP
Synon: MST N: alpha-D-Mannopyranosyl-(1,2)-D-mannopyranose (1MEOX) (8TMS) BP
Synon: RI: 932193,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A268010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A268010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001184_NA_correct
Synon: METB N: alpha-D-Mannopyranosyl-(1,2)-D-mannopyranose
Synon: METB KEGG: C01083
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11-,12?/m1/s1
Synon: METB InChIKey: HDTRYLNUVZCQOY-JQRBOTEBSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a7b81319-541f-4a32-a172-47faac72b877.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2315
Num Peaks: 332
 70 22; 71 17; 72 76; 76 45; 77 31; 
 78 1; 79 1; 81 40; 82 120; 83 45; 
 84 13; 85 26; 86 8; 87 22; 88 8; 
 89 194; 90 16; 91 10; 92 4; 93 2; 
 94 2; 95 2; 96 1; 97 8; 98 2; 
 99 28; 100 48; 101 99; 102 26; 103 1000; 
 104 93; 105 58; 106 2; 107 4; 108 2; 
 109 17; 110 6; 111 13; 112 7; 113 27; 
 114 9; 115 34; 116 43; 117 363; 118 37; 
 119 30; 120 0; 123 0; 125 1; 126 19; 
 127 49; 128 17; 129 429; 130 58; 131 108; 
 132 15; 133 194; 134 26; 135 20; 136 1; 
 139 4; 140 5; 141 13; 142 56; 143 80; 
 144 20; 145 27; 146 5; 150 9; 151 8; 
 152 3; 153 10; 154 6; 155 35; 156 15; 
 157 179; 158 64; 159 19; 160 31; 161 27; 
 162 2; 163 24; 164 2; 165 1; 168 5; 
 169 147; 170 30; 171 18; 172 8; 173 135; 
 174 94; 175 33; 176 5; 177 7; 178 0; 
 180 1; 181 2; 182 1; 183 10; 184 3; 
 185 4; 186 13; 187 22; 188 2; 189 120; 
 190 29; 191 209; 192 34; 193 15; 196 1; 
 197 1; 198 7; 199 4; 200 0; 201 4; 
 202 1; 203 22; 204 354; 205 358; 206 91; 
 207 39; 208 5; 209 1; 210 3; 211 1; 
 214 0; 215 9; 216 12; 217 497; 218 122; 
 219 57; 220 11; 221 27; 222 7; 223 2; 
 224 0; 226 0; 227 1; 229 40; 230 16; 
 231 24; 232 9; 233 25; 234 6; 235 2; 
 236 1; 239 1; 240 1; 241 1; 242 2; 
 243 59; 244 62; 245 28; 246 48; 247 15; 
 248 3; 254 0; 255 1; 256 3; 257 6; 
 258 1; 259 22; 260 11; 261 2; 262 1; 
 263 2; 264 0; 265 1; 269 9; 270 3; 
 271 45; 272 10; 273 6; 274 27; 275 7; 
 276 4; 277 17; 278 5; 279 1; 281 1; 
 286 1; 287 1; 289 0; 290 1; 291 17; 
 292 4; 293 2; 294 1; 300 15; 301 3; 
 302 4; 304 4; 305 23; 306 10; 307 130; 
 308 37; 309 16; 310 2; 313 1; 314 1; 
 315 0; 316 1; 317 1; 318 6; 319 319; 
 320 107; 321 49; 322 11; 327 0; 329 1; 
 331 10; 332 3; 333 2; 334 1; 335 1; 
 337 1; 339 1; 345 3; 346 0; 347 1; 
 352 0; 354 0; 355 0; 356 1; 358 1; 
 359 1; 360 1; 361 142; 362 51; 363 24; 
 364 5; 365 2; 366 0; 368 0; 373 0; 
 375 0; 377 0; 380 0; 382 0; 383 0; 
 384 0; 385 0; 390 13; 391 6; 392 2; 
 393 1; 396 0; 397 0; 400 1; 405 0; 
 406 0; 409 0; 410 0; 411 0; 412 0; 
 413 1; 418 0; 419 0; 420 0; 421 0; 
 422 1; 423 1; 426 1; 428 0; 429 0; 
 434 1; 437 0; 438 0; 441 0; 443 0; 
 444 1; 447 0; 449 0; 450 1; 451 3; 
 452 1; 454 1; 456 0; 462 0; 464 0; 
 466 0; 467 2; 468 0; 471 1; 472 0; 
 473 0; 474 0; 479 2; 480 5; 481 4; 
 482 1; 483 1; 487 0; 489 0; 497 1; 
 501 0; 502 1; 506 1; 507 1; 512 0; 
 514 1; 515 0; 517 0; 527 0; 528 0; 
 529 0; 532 0; 533 0; 534 0; 535 0; 
 539 1; 541 0; 545 0; 546 1; 547 0; 
 549 0; 550 0; 552 1; 558 0; 559 0; 
 561 1; 566 0; 570 0; 572 0; 579 0; 
 582 0; 588 0; 593 0; 595 1; 598 0; 
 599 1; 600 1; 

Name: M001094_A268011-101-xxx_NA_955908,88_TRUE_MDN35_FAME_Etiocholan-17beta-ol-3-one (1MEOX) (1TMS)
Synon: MST N: Etiocholan-17beta-ol-3-one (1MEOX) (1TMS)
Synon: RI: 955908,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A268011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A268011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001094_NA_correct
Synon: METB N: (8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-dodecahydro-2H-cyclopenta[a]phenanthren-3(4H,9H,14H)-one
Synon: METB N: (8R,9S,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-one
Synon: METB N: dihydrotestosterone
Synon: METB N: Etiocholan-17beta-ol-3-one
Synon: METB KEGG: C03917
Synon: METB InChI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12?,14-,15-,16-,17-,18-,19-/m0/s1
Synon: METB InChIKey: NVKAWKQGWWIWPM-QHDNXLQLSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/85060711-2fbb-4866-9e8e-95df208304b1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H41NO2Si
MW: 391,663
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2316
Num Peaks: 323
 70 232; 71 96; 72 69; 76 67; 77 342; 
 78 78; 79 634; 80 152; 81 437; 82 117; 
 83 63; 84 44; 85 57; 86 33; 87 56; 
 88 14; 89 60; 90 13; 91 556; 92 103; 
 93 460; 94 170; 95 251; 96 73; 97 37; 
 98 19; 99 106; 100 104; 101 251; 102 34; 
 103 82; 104 39; 105 408; 106 141; 107 259; 
 108 127; 109 115; 110 54; 111 27; 112 31; 
 113 58; 114 15; 115 227; 116 124; 117 160; 
 118 76; 119 204; 120 124; 121 135; 122 76; 
 123 42; 124 33; 125 23; 126 33; 127 26; 
 128 56; 129 1000; 130 237; 131 215; 132 71; 
 133 143; 134 68; 135 56; 136 29; 137 21; 
 138 41; 139 41; 140 33; 141 40; 142 28; 
 143 99; 144 45; 145 191; 146 69; 150 14; 
 151 17; 152 34; 153 42; 154 60; 155 40; 
 156 24; 157 94; 158 44; 159 109; 160 54; 
 161 80; 162 44; 163 19; 164 9; 165 12; 
 166 14; 167 14; 168 10; 169 39; 170 18; 
 171 64; 172 40; 173 49; 174 50; 175 29; 
 176 27; 177 8; 178 6; 179 5; 180 6; 
 181 12; 182 10; 183 33; 184 17; 185 44; 
 186 26; 187 51; 188 28; 189 19; 190 7; 
 191 3; 192 5; 193 5; 194 4; 195 12; 
 196 7; 197 37; 198 18; 199 37; 200 39; 
 201 176; 202 86; 203 20; 204 4; 205 2; 
 206 8; 207 5; 208 37; 209 11; 210 5; 
 211 24; 212 17; 213 64; 214 28; 215 18; 
 216 13; 217 4; 218 2; 219 2; 220 3; 
 221 2; 222 2; 223 5; 224 3; 225 14; 
 226 15; 227 35; 228 33; 229 14; 230 18; 
 231 6; 232 3; 233 2; 234 1; 235 2; 
 236 1; 237 6; 238 4; 239 17; 240 12; 
 241 8; 242 13; 243 5; 244 28; 245 8; 
 246 3; 247 2; 248 1; 249 1; 250 1; 
 251 3; 252 3; 253 98; 254 47; 255 12; 
 256 5; 257 2; 258 3; 259 2; 260 11; 
 261 4; 262 10; 263 3; 264 1; 265 1; 
 266 1; 267 0; 268 12; 269 8; 270 216; 
 271 55; 272 10; 273 2; 274 4; 275 7; 
 276 2; 277 1; 278 0; 279 0; 280 0; 
 281 0; 282 0; 283 0; 284 0; 285 0; 
 286 19; 287 5; 288 3; 289 1; 290 6; 
 291 7; 292 13; 293 4; 294 1; 295 0; 
 296 0; 297 0; 298 0; 299 0; 300 4; 
 301 14; 302 6; 303 3; 304 2; 305 1; 
 306 1; 307 0; 308 0; 309 0; 310 0; 
 311 0; 312 0; 313 0; 314 0; 315 0; 
 316 1; 317 1; 318 1; 319 1; 320 1; 
 321 0; 322 0; 323 0; 324 0; 325 0; 
 326 0; 327 1; 328 0; 329 2; 330 2; 
 331 1; 332 1; 333 1; 334 1; 335 0; 
 336 0; 337 0; 338 0; 339 0; 340 0; 
 341 0; 342 0; 343 11; 344 14; 345 6; 
 346 3; 347 1; 348 0; 349 0; 350 0; 
 351 0; 352 0; 353 0; 354 0; 355 0; 
 356 0; 357 0; 358 1; 359 6; 360 214; 
 361 102; 362 32; 363 7; 364 1; 365 0; 
 366 0; 367 0; 368 0; 369 0; 371 0; 
 372 0; 373 0; 374 1; 375 1; 376 9; 
 377 4; 378 1; 379 1; 380 0; 381 0; 
 382 0; 383 1; 384 0; 385 0; 386 0; 
 389 0; 390 2; 391 54; 392 23; 393 6; 
 394 1; 395 0; 396 0; 400 0; 414 0; 
 435 0; 581 0; 600 0; 

Name: M000152_A269001-101-xxx_NA_853145,38_TRUE_MDN35_FAME_Lactose, alpha- (1MEOX) (8TMS) MP
Synon: MST N: Lactose, alpha- (1MEOX) (8TMS) MP
Synon: RI: 853145,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A269001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A269001-101-xxx_
Synon: MST SEL MASS: 204|361|169|480|319
Synon: METB: M000152_DL-_correct
Synon: METB N: 1-beta-D-Galactopyranosyl-4-D-glucose
Synon: METB N: 4-O-beta-D-galactopyranosyl-beta-D-glucopyranose
Synon: METB N: A- lactose
Synon: METB N: alpha-Lactose
Synon: METB N: alpha-Lactose Monohydrate
Synon: METB N: beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose
Synon: METB N: beta-D-galactopyranosyl-(1->4)-beta-D-glucose
Synon: METB N: beta-D-Galp-(1->4)-beta-D-Glcp
Synon: METB N: beta-D-Galp-1,4-D-Glc
Synon: METB N: beta-D-Lactose
Synon: METB N: beta-lactose
Synon: METB N: D(+)-Lactose monohydrate
Synon: METB N: Lactose
Synon: METB N: LACTOSE
Synon: METB N: Lactose anhydrous
Synon: METB KEGG: C01093
Synon: METB MAPMAN: Lactose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2
Synon: METB InChIKey: DKXNBNKWCZZMJT-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000152_D-, alpha-_preferred
Synon: METB N: 1-beta-D-Galactopyranosyl-4-D-glucose
Synon: METB N: 4-O-beta-D-galactopyranosyl-beta-D-glucopyranose
Synon: METB N: A- lactose
Synon: METB N: alpha-Lactose
Synon: METB N: alpha-Lactose Monohydrate
Synon: METB N: beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose
Synon: METB N: beta-D-galactopyranosyl-(1->4)-beta-D-glucose
Synon: METB N: beta-D-Galp-(1->4)-beta-D-Glcp
Synon: METB N: beta-D-Galp-1,4-D-Glc
Synon: METB N: beta-D-Lactose
Synon: METB N: beta-lactose
Synon: METB N: D(+)-Lactose monohydrate
Synon: METB N: Lactose
Synon: METB N: LACTOSE
Synon: METB N: Lactose anhydrous
Synon: METB CAS: 63-42-3
Synon: METB KEGG: C00185
Synon: METB MAPMAN: Lactose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
Synon: METB InChIKey: GUBGYTABKSRVRQ-DCSYEGIMSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ecb0c6b4-da84-4167-a05e-f59efb044536.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2317
Num Peaks: 205
 70 14; 71 12; 72 51; 76 19; 77 22; 
 81 45; 82 11; 83 12; 84 10; 85 18; 
 86 13; 87 17; 88 13; 89 179; 90 16; 
 91 10; 97 28; 99 17; 100 41; 101 62; 
 102 34; 103 436; 104 46; 105 82; 106 8; 
 107 5; 109 16; 111 13; 113 23; 114 25; 
 115 26; 116 28; 117 338; 118 33; 119 28; 
 126 4; 127 16; 128 13; 129 408; 130 62; 
 131 82; 132 15; 133 179; 134 25; 135 16; 
 139 6; 140 5; 141 14; 142 19; 143 106; 
 144 15; 145 29; 146 7; 150 12; 151 8; 
 153 11; 154 5; 155 72; 156 17; 157 89; 
 158 19; 159 15; 160 191; 161 36; 162 11; 
 163 35; 164 5; 167 5; 168 9; 169 313; 
 170 46; 171 26; 172 10; 173 21; 174 8; 
 175 15; 177 13; 180 5; 181 6; 183 11; 
 184 4; 185 7; 186 9; 187 8; 189 96; 
 190 25; 191 189; 192 30; 193 17; 195 6; 
 196 6; 197 5; 198 5; 199 9; 200 6; 
 201 12; 202 6; 203 32; 204 1000; 205 412; 
 206 128; 207 44; 208 7; 210 24; 211 5; 
 212 4; 215 19; 216 23; 217 591; 218 140; 
 219 59; 220 11; 221 32; 222 7; 223 5; 
 227 11; 228 6; 229 46; 230 25; 231 56; 
 232 21; 233 36; 234 10; 235 5; 240 6; 
 241 19; 242 20; 243 123; 244 35; 245 32; 
 246 15; 247 25; 248 6; 254 5; 255 7; 
 256 11; 257 12; 258 5; 259 28; 260 8; 
 261 5; 262 9; 263 5; 265 5; 268 11; 
 269 16; 270 12; 271 126; 272 32; 273 16; 
 274 6; 275 7; 276 9; 277 5; 279 4; 
 289 4; 291 20; 292 5; 300 32; 301 8; 
 302 5; 303 4; 304 6; 305 36; 306 13; 
 307 9; 317 12; 318 13; 319 232; 320 74; 
 321 34; 322 7; 331 49; 332 27; 333 17; 
 334 5; 337 7; 343 5; 344 6; 345 11; 
 346 4; 358 9; 359 23; 360 22; 361 541; 
 362 180; 363 82; 364 21; 365 6; 374 8; 
 390 12; 391 4; 409 11; 410 4; 450 7; 
 451 18; 452 7; 453 4; 464 6; 479 5; 
 480 39; 481 19; 482 9; 539 7; 550 5; 

Name: M000000_A269002-101-xxx_NA_931294,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 931294,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A269002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A269002-101-xxx_
Synon: MST SEL MASS: 361|217|191|169|243
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0395cf9d-b000-48f1-b131-2a0fa4bbdfb7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2318
Num Peaks: 87
 72 46; 81 77; 94 23; 101 50; 103 612; 
 104 58; 107 19; 113 35; 115 31; 116 69; 
 117 223; 127 38; 129 558; 130 65; 131 115; 
 133 204; 135 35; 142 31; 143 88; 144 31; 
 145 35; 153 27; 155 100; 157 100; 158 38; 
 163 27; 169 465; 170 73; 171 50; 177 23; 
 181 35; 183 23; 189 119; 190 42; 191 1000; 
 192 154; 193 88; 199 31; 203 50; 204 323; 
 205 127; 207 46; 211 19; 217 654; 218 150; 
 219 69; 229 54; 230 42; 231 58; 233 27; 
 242 15; 243 181; 244 58; 245 38; 257 23; 
 258 19; 259 27; 265 15; 271 177; 272 42; 
 273 35; 282 12; 287 23; 291 27; 292 19; 
 319 62; 320 46; 321 23; 331 88; 332 50; 
 361 942; 362 323; 363 162; 364 46; 374 23; 
 387 12; 435 27; 451 31; 452 15; 455 19; 
 456 12; 461 19; 507 15; 512 15; 524 15; 
 528 19; 574 12; 

Name: M000000_A269003-101-xxx_NA_930022,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 930022,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A269003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A269003-101-xxx_
Synon: MST SEL MASS: 242|314|450|361|284
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4a9d7cbb-feb4-4431-969f-c4fba69db2cb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2319
Num Peaks: 57
 72 76; 81 67; 89 190; 91 38; 103 638; 
 109 86; 116 76; 117 238; 129 771; 130 48; 
 131 162; 133 248; 134 29; 143 76; 155 57; 
 157 105; 158 19; 163 29; 165 19; 169 467; 
 170 29; 183 48; 189 67; 191 162; 195 67; 
 203 48; 204 238; 205 114; 213 57; 217 800; 
 218 190; 219 76; 227 29; 232 76; 239 29; 
 241 590; 242 971; 243 419; 244 86; 245 48; 
 247 19; 271 162; 272 38; 284 229; 286 19; 
 299 76; 313 10; 314 1000; 315 295; 316 114; 
 319 38; 331 38; 361 257; 362 57; 433 10; 
 443 19; 450 124; 

Name: M000000_A269004-101-xxx_NA_930101,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 930101,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A269004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A269004-101-xxx_
Synon: MST SEL MASS: 204|191|361|217|243
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/135c4f39-b364-4ff3-88fc-04207b47337d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2320
Num Peaks: 125
 77 53; 78 20; 80 13; 82 9; 88 11; 
 91 15; 98 9; 103 96; 107 8; 113 10; 
 117 83; 120 9; 126 10; 127 18; 129 115; 
 131 57; 132 14; 134 10; 136 7; 138 8; 
 141 7; 142 16; 143 17; 144 8; 155 22; 
 156 10; 157 23; 165 12; 167 6; 169 38; 
 173 11; 176 10; 180 6; 189 34; 191 414; 
 192 59; 193 20; 194 11; 201 7; 202 5; 
 204 1000; 205 182; 206 80; 211 7; 213 6; 
 217 189; 218 37; 219 24; 220 18; 223 16; 
 227 5; 228 14; 231 34; 243 79; 244 23; 
 245 12; 246 5; 256 7; 265 9; 271 64; 
 272 21; 273 11; 276 5; 277 4; 288 5; 
 290 4; 297 5; 305 30; 306 12; 310 6; 
 318 6; 319 22; 326 8; 327 6; 331 22; 
 332 7; 345 8; 347 5; 354 4; 356 7; 
 358 6; 360 6; 361 191; 362 44; 363 25; 
 364 6; 370 4; 371 5; 374 6; 375 4; 
 376 8; 379 5; 383 5; 385 5; 386 8; 
 390 5; 400 7; 406 4; 413 8; 418 6; 
 428 5; 431 4; 436 4; 440 7; 442 3; 
 443 6; 452 4; 453 5; 458 5; 472 3; 
 474 3; 478 4; 480 6; 482 6; 485 8; 
 523 3; 530 6; 540 8; 541 5; 554 10; 
 569 5; 579 4; 580 3; 582 7; 591 6; 

Name: M000783_A269005-101-xxx_NA_858297,25_TRUE_MDN35_FAME_Lactulose (1MEOX) (8TMS) MP
Synon: MST N: Lactulose (1MEOX) (8TMS) MP
Synon: RI: 858297,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A269005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A269005-101-xxx_
Synon: MST SEL MASS: 204|361|169|480|319
Synon: METB: M000783_D-_preferred
Synon: METB N: 1-beta-D-Galactopyranosyl-4-D-fructofuranose
Synon: METB N: 2-(4,5-Dihydroxy-2,5-bis-hydroxymethyl-tetrahydro-furan-3-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
Synon: METB N: 4-O-beta-D-Galactopyranosyl-D-fructofuranose
Synon: METB N: beta-D-Galp-1,4-D-Fru
Synon: METB N: Lactulose
Synon: METB CAS: 4618-18-2
Synon: METB KEGG: C07064
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12+/m1/s1
Synon: METB InChIKey: JCQLYHFGKNRPGE-WJONTELPSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000783_DL-_correct
Synon: METB N: 1-beta-D-Galactopyranosyl-4-D-fructofuranose
Synon: METB N: 2-(4,5-Dihydroxy-2,5-bis-hydroxymethyl-tetrahydro-furan-3-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
Synon: METB N: 4-O-beta-D-Galactopyranosyl-D-fructofuranose
Synon: METB N: beta-D-Galp-1,4-D-Fru
Synon: METB N: Lactulose
Synon: METB KEGG: C07064
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2
Synon: METB InChIKey: JCQLYHFGKNRPGE-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f73f4446-a79d-407e-97fa-5671c481e20f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2321
Num Peaks: 337
 70 21; 71 14; 72 44; 76 21; 77 20; 
 79 5; 80 4; 81 39; 82 23; 83 12; 
 84 178; 85 32; 86 12; 87 22; 88 16; 
 89 218; 90 18; 91 12; 92 2; 93 2; 
 94 5; 95 4; 96 5; 97 11; 98 7; 
 99 20; 100 35; 101 66; 102 16; 103 802; 
 104 77; 105 66; 106 7; 107 3; 108 4; 
 109 14; 110 9; 111 15; 112 5; 113 30; 
 114 129; 115 36; 116 38; 117 316; 118 30; 
 119 33; 120 4; 121 3; 122 1; 123 2; 
 124 4; 125 6; 126 11; 127 18; 128 14; 
 129 424; 130 58; 131 92; 132 16; 133 232; 
 134 28; 135 17; 136 3; 137 2; 138 3; 
 139 6; 140 7; 141 14; 142 26; 143 114; 
 144 18; 145 45; 146 7; 150 12; 151 7; 
 152 5; 153 11; 154 9; 155 62; 156 23; 
 157 76; 158 16; 159 20; 160 5; 161 13; 
 162 3; 163 28; 164 5; 165 3; 166 4; 
 167 6; 168 17; 169 223; 170 38; 171 26; 
 172 29; 173 46; 174 14; 175 16; 176 3; 
 177 15; 178 4; 179 3; 180 11; 181 5; 
 182 6; 183 13; 184 6; 185 6; 186 5; 
 187 6; 188 6; 189 101; 190 24; 191 151; 
 192 25; 193 13; 194 3; 195 2; 196 6; 
 197 4; 198 23; 199 15; 200 6; 201 11; 
 202 9; 203 29; 204 1000; 205 324; 206 111; 
 207 34; 208 6; 209 2; 211 2; 212 4; 
 213 2; 214 15; 215 17; 216 14; 217 524; 
 218 122; 219 60; 220 10; 221 30; 222 7; 
 223 4; 225 1; 226 2; 227 11; 228 10; 
 229 34; 230 21; 231 52; 232 13; 233 27; 
 234 8; 235 6; 236 2; 237 2; 238 1; 
 239 2; 240 7; 241 11; 242 9; 243 95; 
 244 30; 245 29; 246 10; 247 18; 248 6; 
 249 3; 250 1; 251 1; 252 1; 253 1; 
 254 5; 255 5; 256 25; 257 25; 258 9; 
 259 18; 260 9; 261 18; 262 43; 263 25; 
 264 7; 265 6; 266 2; 267 2; 268 4; 
 269 3; 270 10; 271 81; 272 23; 273 18; 
 274 6; 275 18; 276 15; 277 6; 278 4; 
 279 3; 281 2; 283 1; 285 1; 286 8; 
 287 5; 288 13; 289 17; 290 6; 291 21; 
 292 6; 293 6; 294 2; 295 1; 299 1; 
 300 4; 301 2; 302 5; 303 7; 304 12; 
 305 31; 306 13; 307 9; 308 3; 309 1; 
 313 1; 314 1; 315 2; 316 2; 317 15; 
 318 9; 319 41; 320 13; 321 7; 322 3; 
 323 1; 327 1; 328 2; 329 2; 330 4; 
 331 27; 332 15; 333 9; 334 4; 335 3; 
 336 1; 337 1; 341 1; 342 1; 343 1; 
 344 3; 345 6; 346 4; 347 18; 348 6; 
 349 4; 350 2; 351 1; 355 1; 358 4; 
 359 9; 360 15; 361 330; 362 105; 363 55; 
 364 13; 365 12; 366 4; 367 2; 368 1; 
 373 1; 374 3; 375 1; 376 11; 377 5; 
 378 3; 379 7; 380 2; 381 1; 387 1; 
 389 3; 390 28; 391 10; 392 5; 393 6; 
 394 2; 395 1; 400 1; 401 1; 403 1; 
 406 45; 407 15; 408 9; 409 2; 410 2; 
 411 1; 415 1; 416 1; 418 1; 422 1; 
 432 1; 433 2; 434 2; 435 3; 436 34; 
 437 15; 438 8; 439 2; 440 1; 448 2; 
 449 3; 450 5; 451 15; 452 6; 453 3; 
 454 2; 455 1; 464 2; 466 1; 467 2; 
 468 1; 469 1; 475 1; 479 4; 480 23; 
 481 11; 482 5; 483 2; 489 1; 498 1; 
 499 1; 521 1; 538 2; 539 3; 540 2; 
 550 4; 563 1; 

Name: M000772_A269006-101-xxx_NA_862370,81_PRED_MDN35_FAME_Cellobiose, D- (1MEOX) (8TMS) MP
Synon: MST N: Cellobiose, D- (1MEOX) (8TMS) MP
Synon: RI: 862370,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A269006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A269006-101-xxx_
Synon: MST SEL MASS: 204|361|169|480|319
Synon: METB: M000772_DL-_correct
Synon: METB N: 1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose
Synon: METB N: 1-beta-D-Glucopyranosyl-4-D-glucose
Synon: METB N: 4-O-beta-D-glucopyranosyl-beta-D-glucopyranose
Synon: METB N: 4-O-beta-D-Glucopyranosyl-D-glucose
Synon: METB N: 6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2,3,4-triol
Synon: METB N: beta-cellobiose
Synon: METB N: beta-D-glc-(1->4)-D-glc
Synon: METB N: beta-D-Glcp-1,4-D-Glc
Synon: METB N: beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
Synon: METB N: Cellobiose
Synon: METB N: CELLOBIOSE
Synon: METB N: D-()-Cellobiose
Synon: METB N: D-(+)-Cellobiose
Synon: METB N: Lactose
Synon: METB KEGG: C00185
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2
Synon: METB InChIKey: GUBGYTABKSRVRQ-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000772_alpha-, D-(+)-_preferred
Synon: METB N: 1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose
Synon: METB N: 1-beta-D-Glucopyranosyl-4-D-glucose
Synon: METB N: 4-O-beta-D-glucopyranosyl-beta-D-glucopyranose
Synon: METB N: 4-O-beta-D-Glucopyranosyl-D-glucose
Synon: METB N: 6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2,3,4-triol
Synon: METB N: beta-cellobiose
Synon: METB N: beta-D-glc-(1->4)-D-glc
Synon: METB N: beta-D-Glcp-1,4-D-Glc
Synon: METB N: beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
Synon: METB N: Cellobiose
Synon: METB N: CELLOBIOSE
Synon: METB N: D-()-Cellobiose
Synon: METB N: D-(+)-Cellobiose
Synon: METB N: Lactose
Synon: METB CAS: 528-50-7
Synon: METB KEGG: C00185
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1
Synon: METB InChIKey: GUBGYTABKSRVRQ-QRZGKKJRSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/333a35c5-52db-47c6-bcfc-133268cb1789.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2322
Num Peaks: 297
 70 11; 71 20; 76 17; 77 18; 80 7; 
 81 19; 82 9; 83 9; 84 7; 85 17; 
 86 8; 87 13; 88 12; 89 133; 90 13; 
 91 7; 93 4; 95 3; 96 2; 97 22; 
 98 4; 99 16; 100 26; 101 51; 102 22; 
 103 333; 104 30; 105 50; 106 6; 107 5; 
 108 3; 109 13; 110 4; 111 11; 112 5; 
 113 22; 114 21; 115 20; 116 24; 117 200; 
 118 24; 119 21; 120 6; 123 4; 124 3; 
 125 6; 126 6; 127 15; 128 10; 129 249; 
 130 40; 131 48; 132 14; 133 116; 134 24; 
 135 16; 137 3; 138 7; 139 8; 140 6; 
 141 15; 142 19; 143 67; 144 14; 145 30; 
 150 10; 151 6; 152 4; 153 13; 154 9; 
 155 39; 156 10; 157 59; 158 14; 159 12; 
 160 121; 161 23; 162 10; 163 32; 164 8; 
 165 3; 166 2; 167 8; 168 9; 169 150; 
 170 27; 171 17; 172 10; 173 18; 174 8; 
 175 11; 176 8; 177 10; 178 2; 179 3; 
 180 6; 181 6; 182 3; 183 10; 184 6; 
 185 12; 186 7; 187 8; 189 99; 190 18; 
 191 144; 192 23; 193 20; 194 3; 195 6; 
 196 5; 197 6; 198 4; 199 6; 200 4; 
 201 9; 202 6; 203 29; 204 1000; 205 354; 
 206 116; 207 38; 208 7; 210 18; 211 5; 
 212 3; 213 2; 214 5; 215 14; 216 23; 
 217 417; 218 114; 219 50; 220 15; 221 25; 
 222 9; 223 3; 226 3; 227 10; 228 6; 
 229 37; 230 23; 231 56; 232 16; 233 26; 
 234 13; 235 4; 237 1; 238 2; 239 3; 
 240 5; 241 10; 242 10; 243 107; 244 32; 
 245 30; 246 16; 247 20; 248 7; 249 3; 
 253 2; 254 4; 255 11; 256 13; 257 13; 
 258 7; 259 21; 260 7; 261 5; 262 9; 
 263 5; 264 3; 265 6; 266 2; 267 2; 
 268 11; 269 16; 270 13; 271 112; 272 27; 
 273 14; 274 10; 275 6; 276 12; 277 7; 
 278 3; 279 2; 283 6; 286 8; 287 5; 
 288 4; 289 3; 290 2; 291 18; 292 5; 
 293 4; 294 3; 295 14; 300 37; 301 9; 
 302 5; 303 4; 304 5; 305 34; 306 13; 
 307 9; 308 6; 309 3; 314 1; 315 1; 
 316 3; 317 10; 318 9; 319 116; 320 34; 
 321 21; 322 4; 328 2; 329 3; 330 6; 
 331 37; 332 24; 333 15; 334 7; 335 5; 
 336 3; 337 5; 342 2; 343 6; 344 6; 
 345 12; 346 4; 347 4; 350 1; 358 13; 
 359 26; 360 15; 361 674; 362 233; 363 108; 
 364 27; 365 9; 366 3; 373 3; 374 8; 
 375 4; 376 6; 377 6; 379 3; 381 4; 
 387 1; 389 3; 390 15; 391 5; 392 4; 
 409 1; 410 7; 421 3; 422 4; 423 3; 
 427 3; 433 3; 435 3; 436 3; 448 3; 
 449 6; 450 8; 451 16; 452 6; 453 5; 
 454 3; 463 3; 464 8; 465 3; 466 3; 
 467 2; 475 3; 478 8; 479 6; 480 57; 
 481 29; 482 17; 483 5; 484 2; 508 2; 
 510 4; 517 6; 539 16; 540 10; 541 6; 
 542 2; 549 1; 550 4; 551 3; 554 3; 
 566 4; 567 1; 

Name: M000784_A269007-101-xxx_NA_964071,25_TRUE_MDN35_FAME_Estradiol, 17beta- (2TMS)
Synon: MST N: Estradiol, 17beta- (2TMS)
Synon: RI: 964071,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A269007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A269007-101-xxx_
Synon: MST SEL MASS: 416|401|285|326|129
Synon: METB: M000784_NA_preferred
Synon: METB N: (17beta)-estra-1,3,5(10)-triene-3,17-diol
Synon: METB N: 1,3,5-Estratriene-3,17beta-diol
Synon: METB N: 17beta oestradiol
Synon: METB N: 17beta-estra-1,3,5(10)-triene-3,17-diol
Synon: METB N: 17beta-estradiol
Synon: METB N: 17beta-oestradiol
Synon: METB N: 3,17beta-Dihydroxy-1,3,5(10)-estratriene
Synon: METB N: B-Estradiol
Synon: METB N: beta-Estradiol
Synon: METB N: cis-estradiol
Synon: METB N: Estra-1,3,5(10)-triene, 3,17-dihydroxy-, (17-beta)-
Synon: METB N: estra-1,3,5(10)-triene-3,17beta-diol
Synon: METB N: Estradiol
Synon: METB N: ESTRADIOL
Synon: METB N: Estradiol-17beta
Synon: METB CAS: 50-28-2
Synon: METB KEGG: C00951
Synon: METB InChI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
Synon: METB InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bec86078-2466-4d2a-bde8-af4d1fea0708.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H40O2Si2
MW: 416,745
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2323
Num Peaks: 355
 70 7; 71 14; 72 24; 76 52; 77 106; 
 78 15; 79 127; 80 16; 81 125; 82 19; 
 83 17; 84 3; 85 45; 86 7; 87 20; 
 88 6; 89 29; 90 7; 91 122; 92 23; 
 93 108; 94 31; 95 83; 96 6; 97 8; 
 98 3; 99 27; 100 8; 101 78; 102 24; 
 103 55; 104 12; 105 97; 106 12; 107 102; 
 108 25; 109 56; 110 5; 111 7; 112 3; 
 113 17; 114 19; 115 308; 116 59; 117 61; 
 118 9; 119 44; 120 11; 121 37; 122 4; 
 123 7; 124 1; 125 4; 126 11; 127 55; 
 128 130; 129 987; 130 160; 131 77; 132 15; 
 133 65; 134 33; 135 70; 136 10; 137 9; 
 138 2; 139 20; 140 8; 141 112; 142 37; 
 143 52; 144 15; 145 59; 146 15; 150 12; 
 151 36; 152 33; 153 44; 154 22; 155 62; 
 156 17; 157 28; 158 10; 159 132; 160 25; 
 161 101; 162 25; 163 176; 164 41; 165 82; 
 166 26; 167 51; 168 18; 169 45; 170 12; 
 171 24; 172 8; 173 27; 174 8; 175 42; 
 176 21; 177 203; 178 57; 179 149; 180 76; 
 181 40; 182 23; 183 31; 184 11; 185 71; 
 186 21; 187 61; 188 25; 189 149; 190 45; 
 191 56; 192 55; 193 92; 194 26; 195 22; 
 196 10; 197 15; 198 9; 199 49; 200 31; 
 201 140; 202 46; 203 154; 204 68; 205 309; 
 206 70; 207 25; 208 7; 209 11; 210 5; 
 211 14; 212 6; 213 27; 214 21; 215 128; 
 216 70; 217 217; 218 359; 219 110; 220 29; 
 221 15; 222 5; 223 14; 224 6; 225 13; 
 226 7; 227 28; 228 14; 229 212; 230 230; 
 231 433; 232 491; 233 114; 234 29; 235 10; 
 236 8; 237 18; 238 8; 239 18; 240 9; 
 241 23; 242 40; 243 94; 244 261; 245 113; 
 246 32; 247 9; 248 4; 249 4; 250 4; 
 251 11; 252 8; 253 30; 254 19; 255 47; 
 256 47; 257 79; 258 58; 259 21; 260 6; 
 261 4; 262 3; 263 4; 264 4; 265 5; 
 266 5; 267 15; 268 17; 269 95; 270 64; 
 271 79; 272 50; 273 16; 274 5; 275 4; 
 276 3; 277 4; 278 3; 279 5; 280 4; 
 281 8; 282 9; 283 110; 284 186; 285 1000; 
 286 294; 287 133; 288 28; 289 8; 290 3; 
 291 4; 292 3; 293 4; 294 4; 295 6; 
 296 7; 297 94; 298 156; 299 61; 300 50; 
 301 13; 302 4; 303 4; 304 3; 305 6; 
 306 4; 307 4; 308 3; 309 10; 310 9; 
 311 64; 312 22; 313 9; 314 4; 315 3; 
 316 2; 317 3; 318 2; 319 6; 320 4; 
 321 2; 322 1; 323 3; 324 6; 325 142; 
 326 302; 327 97; 328 27; 329 6; 330 2; 
 331 2; 332 2; 333 2; 334 1; 335 1; 
 336 1; 337 1; 338 1; 339 1; 340 1; 
 341 2; 342 5; 343 5; 344 3; 345 3; 
 346 2; 347 2; 348 2; 349 1; 350 1; 
 351 2; 352 1; 353 1; 354 1; 355 1; 
 356 1; 357 2; 358 3; 359 4; 360 4; 
 361 3; 362 3; 363 3; 364 3; 365 2; 
 366 3; 367 2; 368 3; 369 3; 370 3; 
 371 4; 372 4; 373 4; 374 5; 375 5; 
 376 4; 377 3; 378 3; 379 2; 380 3; 
 381 2; 382 2; 383 3; 384 3; 385 3; 
 386 3; 387 3; 388 5; 389 8; 390 4; 
 391 2; 392 1; 393 1; 394 1; 395 1; 
 396 1; 397 1; 398 0; 399 1; 400 3; 
 401 37; 402 60; 403 21; 404 7; 405 2; 
 409 0; 410 0; 412 0; 413 1; 414 5; 
 415 48; 416 553; 417 295; 418 106; 419 27; 
 420 5; 421 2; 422 1; 423 0; 424 0; 
 425 0; 426 0; 427 0; 428 0; 430 0; 
 439 0; 443 0; 445 0; 463 0; 480 0; 

Name: M000000_A269008-101-xxx_NA_931928_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 931928
Synon: RI MDN35 FAME: PRED
Synon: MST: A269008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A269008-101-xxx_
Synon: MST SEL MASS: 284|182|450|361|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/49a44af0-4f51-4add-afdd-3f4153f84c4d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2324
Num Peaks: 43
 103 330; 117 180; 129 330; 131 77; 133 103; 
 143 52; 155 52; 157 52; 169 258; 182 155; 
 189 52; 191 155; 197 52; 204 206; 205 77; 
 206 26; 211 26; 212 258; 213 52; 217 742; 
 218 180; 219 77; 229 52; 231 77; 232 77; 
 243 206; 244 52; 245 52; 254 77; 271 155; 
 284 1000; 285 232; 286 103; 305 52; 319 26; 
 331 26; 351 26; 361 433; 362 103; 363 77; 
 450 278; 451 103; 452 52; 

Name: M001095_A269012-101-xxx_NA_1001569,25_TRUE_MDN35_FAME_Estrone (1TMS)
Synon: MST N: Estrone (1TMS)
Synon: RI: 1001569,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A269012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A269012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001095_NA_correct
Synon: METB N: 1,3,5(10)-Estratrien-3-ol-17-one
Synon: METB N: 1,3,5[10]-Estratrien-3-ol-17-one
Synon: METB N: 3-Hydroxy-1,3,5(10)-estratrien-17-one
Synon: METB N: 3-hydroxyestra-1,3,5(10)-trien-17-one
Synon: METB N: Estron
Synon: METB N: estrone
Synon: METB N: Estrone
Synon: METB N: follicular hormone
Synon: METB N: folliculin
Synon: METB N: Folliculin
Synon: METB N: oestrone
Synon: METB CAS: 53-16-7
Synon: METB KEGG: C00468
Synon: METB InChI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
Synon: METB InChIKey: DNXHEGUUPJUMQT-CBZIJGRNSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bb21739f-7334-46a7-a4a3-4f410c18577f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H30O2Si
MW: 342,548
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2325
Num Peaks: 328
 70 63; 71 89; 72 51; 76 143; 77 497; 
 78 147; 79 423; 80 80; 81 261; 82 115; 
 83 90; 84 72; 85 101; 86 44; 87 46; 
 88 29; 89 152; 90 32; 91 460; 92 103; 
 93 224; 94 145; 95 191; 96 50; 97 292; 
 98 34; 99 62; 100 67; 101 149; 102 112; 
 103 186; 104 44; 105 230; 106 58; 107 598; 
 108 103; 109 81; 110 20; 111 41; 112 12; 
 113 56; 114 128; 115 871; 116 161; 117 127; 
 118 26; 119 95; 120 75; 121 187; 122 41; 
 123 59; 124 16; 125 10; 126 82; 127 281; 
 128 606; 129 388; 130 73; 131 104; 132 23; 
 133 116; 134 78; 135 133; 136 19; 137 22; 
 138 9; 139 74; 140 31; 141 299; 142 98; 
 143 104; 144 37; 145 172; 146 34; 150 63; 
 151 100; 152 143; 153 135; 154 56; 155 140; 
 156 40; 157 77; 158 28; 159 82; 160 18; 
 161 176; 162 38; 163 243; 164 61; 165 190; 
 166 55; 167 85; 168 33; 169 59; 170 26; 
 171 64; 172 18; 173 51; 174 13; 175 60; 
 176 28; 177 257; 178 89; 179 153; 180 76; 
 181 61; 182 22; 183 54; 184 25; 185 154; 
 186 37; 187 106; 188 40; 189 165; 190 41; 
 191 56; 192 263; 193 94; 194 26; 195 36; 
 196 10; 197 25; 198 15; 199 76; 200 39; 
 201 206; 202 59; 203 255; 204 73; 205 167; 
 206 47; 207 23; 208 11; 209 13; 210 6; 
 211 24; 212 9; 213 41; 214 26; 215 104; 
 216 82; 217 332; 218 871; 219 270; 220 74; 
 221 17; 222 7; 223 13; 224 5; 225 20; 
 226 10; 227 38; 228 14; 229 154; 230 90; 
 231 222; 232 150; 233 44; 234 14; 235 12; 
 236 6; 237 10; 238 4; 239 17; 240 8; 
 241 48; 242 164; 243 95; 244 432; 245 182; 
 246 68; 247 15; 248 8; 249 8; 250 5; 
 251 15; 252 9; 253 14; 254 8; 255 26; 
 256 26; 257 1000; 258 310; 259 88; 260 20; 
 261 6; 262 4; 263 6; 264 4; 265 5; 
 266 3; 267 8; 268 5; 269 23; 270 16; 
 271 55; 272 27; 273 8; 274 4; 275 4; 
 276 4; 277 2; 278 3; 279 5; 280 3; 
 281 9; 282 6; 283 26; 284 20; 285 81; 
 286 56; 287 17; 288 7; 289 3; 290 4; 
 291 4; 292 4; 293 7; 294 3; 295 6; 
 297 8; 298 15; 299 16; 300 9; 301 3; 
 302 2; 303 2; 304 4; 305 3; 306 4; 
 307 4; 308 4; 309 15; 310 6; 311 5; 
 313 15; 314 61; 315 27; 316 9; 317 3; 
 318 4; 319 3; 320 2; 321 2; 322 3; 
 323 6; 324 7; 325 11; 326 9; 327 119; 
 328 37; 329 8; 330 2; 332 2; 333 1; 
 335 2; 336 2; 337 2; 339 4; 340 43; 
 341 79; 342 955; 343 314; 344 84; 345 14; 
 346 3; 349 3; 351 2; 352 3; 353 1; 
 357 1; 363 2; 364 1; 365 5; 366 3; 
 371 1; 372 9; 374 1; 376 1; 377 0; 
 381 1; 385 1; 390 2; 399 5; 400 2; 
 403 2; 404 1; 407 0; 408 1; 413 1; 
 417 2; 420 0; 427 1; 437 0; 438 1; 
 443 1; 447 1; 448 2; 449 1; 451 1; 
 460 0; 463 1; 464 1; 467 2; 470 2; 
 474 1; 475 1; 477 1; 483 1; 489 0; 
 490 1; 496 0; 500 0; 507 1; 511 1; 
 515 0; 521 3; 522 1; 525 1; 531 2; 
 540 1; 541 0; 567 0; 580 1; 583 2; 
 593 1; 594 2; 595 1; 

Name: M000277_A269013-101-xxx_NA_935164,38_PRED_MDN35_FAME_Cytidine (5TMS)
Synon: MST N: Cytidine (5TMS)
Synon: RI: 935164,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A269013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A269013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000277_D-, beta-_correct
Synon: METB N: 1beta-D-ribofuranosylcytosine
Synon: METB N: 4-amino-1beta-D-ribofuranosyl-2(1H)-pyrimidinone
Synon: METB N: 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE
Synon: METB N: 4-amino-1-beta-D-ribofuranosylpyrimidin-2(1H)-one
Synon: METB N: Cyd
Synon: METB N: Cytidin
Synon: METB N: cytidine
Synon: METB N: Cytidine
Synon: METB N: Cytosine beta-D-riboside
Synon: METB N: Cytosine, 1-beta-D-ribofuranosyl-
Synon: METB N: Cytosine, 1-beta-ribofuranosyl-
Synon: METB N: Cytosine-1-beta-D-ribofuranoside
Synon: METB N: Zytidin
Synon: METB CAS: 65-46-3
Synon: METB KEGG: C00475
Synon: METB MAPMAN: Cytidine
Synon: METB InChI: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
Synon: METB InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
Synon: METB CLASS: Nucleoside
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/62437994-b126-4370-acda-8625a8e1456c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H53N3O5Si5
MW: 604,123
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2326
Num Peaks: 187
 70 57; 71 67; 72 493; 77 77; 79 19; 
 81 13; 84 26; 85 34; 86 97; 87 64; 
 89 131; 91 1; 93 64; 95 20; 97 59; 
 98 324; 99 147; 100 664; 101 260; 102 131; 
 103 924; 104 39; 105 70; 111 61; 113 144; 
 114 51; 115 146; 116 124; 117 310; 119 30; 
 124 9; 125 173; 126 47; 127 46; 129 171; 
 130 244; 131 94; 132 13; 133 116; 134 16; 
 135 17; 140 106; 141 76; 142 66; 143 223; 
 144 41; 146 36; 150 64; 152 33; 153 94; 
 154 20; 155 60; 156 67; 157 87; 158 9; 
 159 9; 166 73; 167 234; 168 361; 169 160; 
 171 70; 172 60; 174 7; 182 10; 189 120; 
 195 104; 197 97; 203 1; 204 11; 205 1; 
 215 39; 217 311; 218 50; 219 3; 222 1; 
 224 184; 225 86; 226 11; 229 4; 230 10; 
 231 13; 239 70; 240 449; 241 201; 242 44; 
 244 56; 245 193; 246 79; 247 11; 254 323; 
 255 81; 256 1000; 257 224; 258 140; 259 57; 
 260 3; 265 4; 267 39; 268 6; 272 1; 
 280 3; 281 1; 282 3; 284 176; 285 61; 
 295 34; 301 1; 302 1; 312 24; 313 74; 
 314 23; 318 4; 328 33; 331 1; 354 7; 
 355 1; 356 10; 357 19; 358 19; 367 1; 
 368 4; 370 81; 371 24; 372 1; 374 1; 
 375 9; 378 1; 379 1; 380 1; 385 319; 
 386 84; 387 20; 391 4; 392 1; 394 9; 
 396 4; 408 4; 411 3; 414 1; 417 1; 
 421 1; 429 1; 431 4; 433 1; 436 4; 
 443 1; 445 3; 452 1; 454 1; 456 1; 
 458 6; 460 3; 463 1; 474 3; 480 7; 
 486 1; 488 1; 493 3; 494 3; 497 7; 
 498 7; 501 6; 502 1; 503 1; 504 6; 
 522 1; 537 1; 539 1; 541 1; 544 3; 
 553 1; 558 1; 561 4; 569 1; 578 7; 
 580 3; 581 1; 583 1; 585 3; 586 7; 
 588 7; 589 23; 590 20; 591 1; 592 1; 
 594 1; 600 4; 

Name: M001096_A269014-101-xxx_NA_959081,31_TRUE_MDN35_FAME_Ajmaline (2TMS)
Synon: MST N: Ajmaline (2TMS)
Synon: RI: 959081,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A269014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A269014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001096_NA_correct
Synon: METB N: Ajmaline
Synon: METB KEGG: C06542
Synon: METB InChI: InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20-/m0/s1
Synon: METB InChIKey: CJDRUOGAGYHKKD-BAXQIEGASA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bfc42173-59ff-4de8-9204-aa55a5f5ace2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H42N2O2Si2
MW: 470,796
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2327
Num Peaks: 336
 70 44; 71 24; 72 93; 76 88; 77 157; 
 78 38; 79 123; 80 141; 81 115; 82 47; 
 83 21; 84 28; 85 30; 86 17; 87 19; 
 88 13; 89 41; 90 19; 91 106; 92 37; 
 93 80; 94 39; 95 33; 96 15; 97 16; 
 98 13; 99 38; 100 55; 101 68; 102 80; 
 103 175; 104 34; 105 34; 106 65; 107 25; 
 108 96; 109 31; 110 16; 111 26; 112 11; 
 113 32; 114 20; 115 150; 116 54; 117 87; 
 118 129; 119 31; 120 42; 121 13; 122 40; 
 123 11; 124 10; 125 10; 126 16; 127 65; 
 128 124; 129 180; 130 167; 131 183; 132 66; 
 133 35; 134 32; 135 10; 136 12; 137 5; 
 138 8; 139 20; 140 37; 141 40; 142 84; 
 143 215; 144 819; 145 191; 146 59; 150 17; 
 151 17; 152 44; 153 27; 154 69; 155 68; 
 156 274; 157 488; 158 301; 159 77; 160 43; 
 161 8; 162 7; 163 7; 164 8; 165 29; 
 166 56; 167 392; 168 297; 169 159; 170 244; 
 171 94; 172 67; 173 14; 174 10; 175 3; 
 176 5; 177 5; 178 20; 179 29; 180 115; 
 181 273; 182 1000; 183 430; 184 126; 185 36; 
 186 24; 187 8; 188 24; 189 7; 190 13; 
 191 32; 192 29; 193 42; 194 265; 195 111; 
 196 144; 197 78; 198 92; 199 35; 200 22; 
 201 8; 202 11; 203 6; 204 20; 205 21; 
 206 34; 207 49; 208 113; 209 64; 210 126; 
 211 112; 212 37; 213 13; 214 10; 215 7; 
 216 20; 217 17; 218 35; 219 29; 220 60; 
 221 40; 222 71; 223 34; 224 175; 225 148; 
 226 37; 227 8; 228 8; 229 5; 230 27; 
 231 16; 232 110; 233 43; 234 46; 235 40; 
 236 79; 237 55; 238 33; 239 14; 240 8; 
 241 6; 242 8; 243 8; 244 19; 245 57; 
 246 152; 247 40; 248 29; 249 13; 250 29; 
 251 15; 252 12; 253 16; 254 13; 255 18; 
 256 18; 257 10; 258 25; 259 32; 260 13; 
 261 24; 262 16; 263 26; 264 19; 265 7; 
 266 5; 267 5; 268 10; 269 19; 270 69; 
 271 119; 272 98; 273 30; 274 10; 275 5; 
 276 2; 277 12; 278 4; 279 5; 280 6; 
 281 7; 282 59; 283 34; 284 63; 285 28; 
 286 15; 287 5; 288 1; 289 4; 290 6; 
 291 8; 292 3; 293 2; 294 3; 295 10; 
 296 15; 297 12; 298 14; 299 11; 300 18; 
 301 4; 302 1; 303 1; 304 0; 305 0; 
 307 3; 308 6; 309 10; 310 25; 311 19; 
 312 32; 313 11; 314 6; 315 1; 318 0; 
 320 1; 321 1; 322 2; 323 9; 324 15; 
 325 18; 326 47; 327 24; 328 7; 329 1; 
 330 0; 332 1; 334 1; 335 1; 336 2; 
 337 4; 338 8; 339 6; 340 4; 341 6; 
 345 0; 347 1; 348 1; 349 1; 350 2; 
 351 11; 352 10; 353 22; 354 13; 355 9; 
 356 2; 364 1; 365 8; 366 3; 367 14; 
 368 5; 369 1; 372 0; 373 1; 374 0; 
 378 0; 379 8; 380 25; 381 31; 382 12; 
 383 3; 386 0; 388 4; 389 1; 390 0; 
 396 2; 397 41; 398 16; 399 5; 400 2; 
 401 3; 402 1; 403 0; 405 0; 414 1; 
 420 0; 422 0; 423 0; 424 0; 426 0; 
 427 1; 428 2; 429 1; 438 1; 440 2; 
 441 15; 442 10; 443 4; 444 1; 452 1; 
 453 4; 454 30; 455 230; 456 120; 457 44; 
 458 13; 459 3; 460 0; 463 0; 464 0; 
 467 1; 468 7; 469 52; 470 244; 471 129; 
 472 46; 473 13; 474 2; 479 1; 482 0; 
 499 0; 

Name: M000000_A269015-101-xxx_NA_935143,12_PRED_MDN35_FAME_D274650
Synon: MST N: D274650
Synon: RI: 935143,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A269015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A269015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2e0bf32c-2ca8-47dc-941a-eabc7a7499b0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2328
Num Peaks: 277
 71 12; 72 26; 76 37; 77 48; 81 20; 
 82 5; 83 17; 84 26; 85 36; 87 15; 
 88 13; 90 16; 91 32; 92 15; 93 6; 
 95 3; 96 14; 97 1; 98 1; 99 15; 
 101 133; 102 67; 103 2; 105 3; 108 4; 
 109 1; 113 3; 114 11; 115 86; 116 16; 
 117 45; 118 10; 119 17; 121 7; 123 13; 
 124 4; 126 3; 127 10; 128 16; 129 139; 
 130 25; 131 76; 132 15; 133 21; 135 26; 
 139 11; 142 8; 143 9; 144 9; 145 26; 
 146 7; 150 15; 151 15; 152 3; 153 15; 
 156 9; 161 29; 163 1; 164 3; 165 9; 
 167 13; 168 15; 172 12; 173 6; 174 19; 
 175 52; 176 3; 177 43; 179 12; 187 10; 
 189 38; 190 52; 191 74; 192 167; 193 32; 
 196 2; 197 11; 198 16; 199 9; 201 9; 
 203 113; 206 6; 207 22; 208 18; 209 7; 
 216 1; 217 60; 218 15; 219 1000; 220 185; 
 221 21; 222 4; 223 10; 225 1; 233 14; 
 234 10; 236 12; 237 3; 239 11; 241 2; 
 243 5; 244 14; 245 187; 246 57; 247 56; 
 248 1; 249 22; 250 5; 251 5; 252 5; 
 254 1; 255 9; 257 3; 258 5; 259 5; 
 263 8; 264 11; 268 8; 269 2; 274 8; 
 275 2; 276 3; 279 20; 280 10; 282 1; 
 283 5; 284 6; 287 2; 289 9; 291 2; 
 292 21; 293 67; 294 22; 296 4; 301 15; 
 306 3; 307 7; 308 12; 309 13; 310 5; 
 312 2; 313 3; 314 2; 315 5; 318 4; 
 319 3; 320 41; 321 4; 322 15; 324 5; 
 326 8; 327 6; 331 9; 333 7; 339 21; 
 340 14; 343 11; 345 15; 350 12; 351 6; 
 352 5; 354 9; 356 7; 357 7; 358 11; 
 360 4; 364 5; 365 1; 366 3; 370 7; 
 371 7; 373 2; 378 4; 379 13; 382 6; 
 387 5; 389 5; 394 3; 396 17; 397 1; 
 398 4; 400 2; 403 3; 405 5; 406 13; 
 408 9; 410 10; 411 12; 412 15; 417 12; 
 418 1; 419 15; 420 4; 424 3; 428 12; 
 429 2; 431 9; 432 5; 433 2; 435 7; 
 436 10; 437 5; 438 2; 439 2; 441 3; 
 442 9; 445 14; 449 21; 450 3; 451 15; 
 453 9; 455 6; 456 5; 458 8; 459 11; 
 461 2; 464 4; 466 7; 467 5; 468 1; 
 471 4; 473 2; 474 1; 475 9; 476 5; 
 477 3; 479 1; 481 11; 484 1; 486 19; 
 491 20; 492 20; 493 9; 495 6; 496 62; 
 497 49; 499 10; 503 8; 506 1; 507 19; 
 509 9; 512 3; 514 6; 515 12; 519 15; 
 520 1; 522 4; 523 3; 526 4; 529 1; 
 533 10; 534 5; 535 10; 537 9; 539 5; 
 541 19; 544 10; 545 1; 550 17; 554 1; 
 558 3; 560 2; 564 2; 565 1; 568 3; 
 571 4; 574 9; 576 10; 578 1; 584 9; 
 585 9; 588 15; 592 10; 593 1; 594 6; 
 596 3; 599 7; 

Name: M000000_A269016-101-xxx_NA_934516,19_PRED_MDN35_FAME_NA269016
Synon: MST N: NA269016
Synon: RI: 934516,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A269016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A269016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c6d27914-c956-491f-a2a0-7fa643b30a29.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2329
Num Peaks: 125
 70 7; 71 11; 72 34; 76 44; 77 20; 
 81 72; 83 11; 84 3; 85 61; 86 7; 
 87 5; 89 18; 90 7; 91 13; 97 6; 
 99 13; 101 95; 102 18; 103 269; 104 12; 
 105 7; 109 13; 111 3; 113 30; 115 31; 
 116 43; 117 116; 118 10; 119 6; 127 9; 
 128 3; 129 344; 130 38; 131 67; 132 8; 
 133 87; 134 4; 135 20; 141 7; 142 5; 
 143 64; 144 5; 145 17; 146 9; 150 7; 
 151 7; 153 5; 155 28; 157 28; 159 5; 
 161 17; 163 15; 169 83; 170 7; 171 14; 
 173 10; 174 5; 175 17; 176 5; 177 10; 
 183 6; 189 63; 190 23; 191 112; 192 60; 
 193 10; 199 11; 201 5; 203 38; 204 1000; 
 205 201; 206 83; 215 16; 217 229; 218 62; 
 219 298; 220 57; 221 24; 229 7; 230 5; 
 231 15; 233 13; 236 5; 243 52; 244 15; 
 245 63; 246 13; 247 10; 249 3; 259 8; 
 264 3; 271 15; 272 7; 273 5; 275 3; 
 276 3; 277 3; 280 3; 289 37; 290 10; 
 291 10; 292 7; 293 24; 305 6; 318 5; 
 319 11; 320 14; 321 7; 322 3; 334 3; 
 345 5; 361 51; 362 13; 363 9; 381 3; 
 407 13; 408 8; 428 3; 433 3; 435 3; 
 478 3; 496 22; 497 10; 498 7; 510 3; 

Name: M000000_A269017-101-xxx_NA_931817,62_PRED_MDN35_FAME_Lactose_1_xTMS
Synon: MST N: Lactose_1_xTMS
Synon: RI: 931817,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A269017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A269017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4ce5cd17-2a64-499c-9b0a-75f3eeae8806.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2330
Num Peaks: 439
 70 7; 76 12; 77 10; 78 2; 79 4; 
 80 3; 81 28; 82 10; 83 6; 84 3; 
 85 11; 86 4; 87 11; 88 6; 89 46; 
 90 4; 91 5; 92 1; 93 3; 94 1; 
 95 4; 96 3; 97 11; 98 3; 99 12; 
 100 16; 101 36; 103 423; 104 38; 105 30; 
 106 4; 107 2; 108 1; 109 9; 110 2; 
 111 9; 112 3; 113 20; 114 9; 115 18; 
 116 31; 117 186; 118 24; 119 19; 120 2; 
 121 2; 122 1; 123 1; 124 1; 125 4; 
 126 3; 127 17; 129 482; 130 75; 131 91; 
 132 17; 133 138; 134 18; 135 18; 136 2; 
 137 2; 138 2; 139 6; 140 4; 141 15; 
 142 40; 143 87; 144 26; 145 45; 150 12; 
 151 8; 152 4; 153 11; 154 8; 155 62; 
 156 20; 157 76; 158 17; 159 19; 160 82; 
 161 26; 162 8; 163 29; 164 5; 165 4; 
 166 2; 167 8; 169 272; 170 43; 171 28; 
 172 11; 173 24; 174 9; 175 21; 176 5; 
 177 20; 178 4; 179 5; 180 2; 181 6; 
 182 4; 183 16; 184 15; 185 9; 186 7; 
 187 11; 189 182; 191 783; 192 238; 193 134; 
 194 18; 195 9; 196 8; 197 7; 198 5; 
 199 12; 200 5; 201 18; 202 10; 204 1000; 
 205 618; 206 357; 207 124; 208 25; 209 11; 
 210 17; 211 6; 212 4; 213 4; 214 5; 
 215 32; 217 775; 218 442; 219 185; 220 42; 
 221 69; 222 18; 223 12; 224 3; 225 3; 
 226 3; 227 18; 228 10; 229 79; 230 85; 
 231 166; 232 51; 233 68; 234 19; 235 9; 
 236 3; 237 4; 238 2; 239 4; 240 6; 
 241 22; 242 19; 243 350; 244 112; 245 88; 
 246 32; 247 67; 248 16; 249 11; 250 3; 
 251 4; 252 2; 253 6; 254 5; 255 12; 
 256 15; 257 40; 258 17; 259 66; 260 22; 
 261 16; 262 13; 263 12; 264 4; 265 23; 
 266 6; 267 12; 268 14; 269 18; 270 15; 
 271 300; 272 94; 273 45; 274 18; 275 11; 
 276 10; 277 11; 278 10; 279 81; 280 21; 
 281 22; 282 6; 283 6; 284 4; 285 7; 
 286 22; 287 20; 288 9; 289 13; 290 5; 
 291 59; 292 21; 293 15; 294 4; 295 3; 
 296 1; 297 3; 298 1; 299 2; 300 37; 
 301 12; 302 7; 303 10; 304 18; 305 164; 
 306 59; 307 35; 308 9; 309 5; 310 1; 
 311 3; 312 1; 313 4; 314 2; 315 5; 
 316 4; 317 46; 318 29; 319 423; 320 141; 
 321 71; 322 17; 323 6; 324 1; 325 4; 
 326 2; 327 11; 328 5; 329 4; 330 5; 
 331 134; 332 72; 333 57; 334 19; 335 15; 
 336 5; 337 7; 338 2; 339 2; 340 1; 
 341 14; 342 7; 343 11; 344 8; 345 39; 
 346 17; 347 17; 348 6; 349 5; 350 2; 
 351 2; 352 1; 353 1; 355 6; 356 2; 
 357 3; 358 10; 359 54; 361 731; 362 453; 
 363 241; 364 57; 365 16; 366 4; 367 2; 
 369 2; 370 1; 371 2; 372 1; 373 4; 
 374 11; 375 8; 376 15; 377 15; 378 7; 
 379 7; 380 3; 381 3; 382 1; 383 1; 
 384 1; 385 3; 386 2; 387 5; 388 3; 
 389 3; 390 20; 391 9; 392 11; 393 13; 
 394 5; 395 3; 396 1; 397 1; 399 3; 
 400 1; 401 7; 402 3; 403 4; 404 3; 
 405 5; 406 5; 407 6; 408 4; 409 19; 
 410 8; 411 4; 412 1; 413 1; 415 12; 
 416 5; 417 4; 418 2; 419 2; 420 3; 
 421 6; 422 11; 423 5; 424 2; 425 1; 
 427 6; 428 3; 429 3; 430 1; 431 5; 
 432 2; 433 5; 434 4; 435 20; 436 15; 
 437 8; 438 3; 439 1; 445 1; 446 1; 
 447 2; 448 5; 449 9; 450 10; 451 67; 
 452 30; 453 15; 454 4; 455 1; 459 1; 
 460 1; 461 5; 462 2; 463 2; 464 14; 
 465 6; 466 7; 467 6; 468 2; 469 1; 
 475 10; 476 5; 477 4; 478 3; 479 4; 
 480 83; 481 35; 482 19; 483 6; 484 2; 
 488 1; 489 8; 490 4; 491 3; 492 1; 
 493 3; 494 18; 495 8; 496 4; 497 1; 
 499 1; 506 1; 507 1; 508 3; 509 1; 
 510 5; 511 2; 512 1; 517 4; 518 2; 
 519 2; 520 1; 521 30; 522 13; 523 8; 
 524 2; 525 3; 526 2; 527 1; 535 2; 
 536 2; 537 1; 538 3; 539 29; 540 14; 
 541 8; 542 3; 543 1; 549 5; 550 15; 
 551 8; 552 4; 553 2; 554 2; 555 1; 
 556 1; 563 2; 564 2; 565 1; 566 6; 
 567 3; 568 3; 569 5; 570 2; 571 1; 
 578 2; 579 1; 580 1; 581 1; 

Name: M000562_A270002-101-xxx_NA_936641,12_PRED_MDN35_FAME_Heptacosane, n-
Synon: MST N: Heptacosane, n-
Synon: RI: 936641,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A270002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A270002-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|380
Synon: METB: M000562_n-_preferred
Synon: METB N: CH3-[CH2]25-CH3
Synon: METB N: heptacosane
Synon: METB N: Heptacosane
Synon: METB N: Heptacosane, n-
Synon: METB N: n-heptacosane
Synon: METB InChI: InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3
Synon: METB InChIKey: BJQWYEJQWHSSCJ-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9c8343ec-a8e1-46ba-ad41-7789cbfe86ef.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H56
MW: 380,735
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2331
Num Peaks: 69
 70 125; 71 1000; 72 51; 81 16; 82 43; 
 83 153; 85 686; 86 42; 95 8; 96 29; 
 97 138; 98 54; 99 267; 100 19; 110 15; 
 111 84; 112 42; 113 181; 114 14; 124 10; 
 125 44; 126 34; 127 128; 128 11; 138 8; 
 139 19; 140 30; 141 93; 142 9; 152 5; 
 153 10; 154 27; 155 75; 156 8; 166 4; 
 167 6; 168 22; 169 56; 170 6; 181 4; 
 182 18; 183 44; 184 5; 196 15; 197 35; 
 198 5; 210 13; 211 28; 212 4; 224 10; 
 225 23; 226 4; 238 9; 239 19; 252 8; 
 253 15; 266 6; 267 13; 280 5; 281 10; 
 294 5; 295 8; 308 4; 309 10; 322 4; 
 323 9; 337 5; 380 11; 381 4; 

Name: M000000_A270003-101-xxx_NA_934377,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 934377,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A270003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A270003-101-xxx_
Synon: MST SEL MASS: 307|480|437|217|319
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/eca12160-5537-4488-a633-739fd5bcdf61.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2332
Num Peaks: 45
 89 30; 103 408; 104 40; 117 70; 129 108; 
 133 90; 143 30; 157 20; 169 40; 173 20; 
 189 40; 191 50; 204 60; 205 50; 206 20; 
 215 20; 217 1000; 218 198; 219 80; 220 20; 
 230 70; 231 30; 243 40; 256 30; 257 30; 
 262 20; 271 60; 277 30; 305 10; 307 178; 
 308 50; 309 20; 318 40; 319 40; 320 20; 
 329 20; 361 178; 362 70; 363 30; 437 100; 
 438 40; 439 20; 480 80; 481 30; 482 20; 

Name: M000000_A270005-101-xxx_NA_936700,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 936700,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A270005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A270005-101-xxx_
Synon: MST SEL MASS: 242|314|450|361|284
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e261b68f-47a8-4c52-9898-44cbbcb11071.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2333
Num Peaks: 37
 71 239; 79 522; 85 144; 103 569; 117 144; 
 129 478; 131 144; 133 239; 169 335; 189 96; 
 191 239; 204 383; 205 191; 207 239; 217 1000; 
 218 239; 219 96; 221 383; 241 383; 242 713; 
 243 335; 244 96; 271 191; 281 96; 284 144; 
 295 144; 299 96; 314 1000; 315 239; 316 96; 
 319 144; 331 96; 361 478; 362 144; 369 96; 
 450 191; 451 96; 

Name: M000318_A270006-101-xxx_NA_947551,62_TRUE_MDN35_FAME_Aspartic acid, N-(3-indolylacetyl)- (4TMS)
Synon: MST N: Aspartic acid, N-(3-indolylacetyl)- (4TMS)
Synon: RI: 947551,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A270006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A270006-101-xxx_
Synon: MST SEL MASS: 202|229|578|563|189
Synon: METB: M000318_D-_rare
Synon: METB N: Aspartic acid, N-(3-indolylacetyl)-
Synon: METB N: Indol-3- Acetyl- L- Aspartic Acid
Synon: METB N: Indole-3-acetyl-L-aspartic acid
Synon: METB N: N-(3-Indolylacetyl)-aspartic acid
Synon: METB MAPMAN: Indole-3-acetyl-aspartate
Synon: METB InChI: InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1
Synon: METB InChIKey: VAFNMNRKDDAKRM-LLVKDONJSA-N
Synon: METB CLASS: Conjugate (Indoylacetyl, Amino acid)
Synon: METB: M000318_L-_preferred
Synon: METB N: Aspartic acid, N-(3-indolylacetyl)-
Synon: METB N: Indol-3- Acetyl- L- Aspartic Acid
Synon: METB N: Indole-3-acetyl-L-aspartic acid
Synon: METB N: N-(3-Indolylacetyl)-aspartic acid
Synon: METB CAS: 2456-73-7
Synon: METB MAPMAN: Indole-3-acetyl-aspartate
Synon: METB InChI: InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1
Synon: METB InChIKey: VAFNMNRKDDAKRM-NSHDSACASA-N
Synon: METB CLASS: Conjugate (Indoylacetyl, Amino acid)
Synon: METB: M000318_DL-_correct
Synon: METB N: Aspartic acid, N-(3-indolylacetyl)-
Synon: METB N: Indol-3- Acetyl- L- Aspartic Acid
Synon: METB N: Indole-3-acetyl-L-aspartic acid
Synon: METB N: N-(3-Indolylacetyl)-aspartic acid
Synon: METB MAPMAN: Indole-3-acetyl-aspartate
Synon: METB InChI: InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
Synon: METB InChIKey: VAFNMNRKDDAKRM-UHFFFAOYSA-N
Synon: METB CLASS: Conjugate (Indoylacetyl, Amino acid)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0b9243a6-ea69-4ddb-bb45-0d7a8cb5a690.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H46N2O5Si4
MW: 578,997
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2334
Num Peaks: 243
 70 38; 71 16; 72 117; 76 44; 77 59; 
 78 11; 79 14; 83 10; 84 30; 85 22; 
 86 9; 87 9; 88 6; 89 12; 93 10; 
 95 3; 96 89; 97 6; 98 9; 99 18; 
 100 58; 101 24; 102 24; 103 21; 105 9; 
 113 7; 114 9; 115 23; 116 23; 117 69; 
 118 9; 119 12; 126 4; 127 9; 128 24; 
 129 110; 130 67; 131 57; 132 16; 133 73; 
 134 15; 135 8; 140 6; 142 76; 143 30; 
 144 18; 145 41; 146 11; 150 6; 151 4; 
 154 16; 155 13; 156 30; 157 10; 158 8; 
 159 9; 160 16; 161 6; 163 20; 164 4; 
 165 3; 168 4; 169 8; 170 34; 171 111; 
 172 41; 173 12; 174 41; 175 10; 176 4; 
 181 5; 182 17; 183 6; 184 23; 185 9; 
 186 130; 187 31; 188 48; 189 285; 190 55; 
 191 20; 192 4; 195 4; 198 9; 199 9; 
 200 102; 201 73; 202 1000; 203 230; 204 65; 
 205 25; 206 5; 207 6; 209 4; 212 5; 
 213 9; 214 31; 215 19; 216 22; 217 10; 
 218 8; 219 3; 221 5; 225 5; 226 9; 
 227 272; 228 86; 229 341; 230 86; 231 25; 
 232 12; 233 4; 239 5; 240 7; 241 18; 
 242 11; 243 5; 244 9; 245 30; 246 15; 
 247 5; 248 3; 253 4; 254 4; 255 6; 
 256 13; 257 11; 258 45; 259 16; 260 11; 
 261 4; 262 3; 267 3; 269 3; 270 3; 
 272 63; 273 14; 274 11; 275 8; 276 4; 
 277 2; 281 7; 282 4; 283 3; 286 3; 
 287 3; 288 6; 289 7; 290 12; 291 4; 
 299 7; 300 6; 301 4; 302 6; 303 13; 
 304 7; 305 3; 306 3; 313 25; 314 10; 
 315 7; 316 8; 317 29; 318 26; 319 16; 
 320 5; 326 2; 327 7; 328 5; 329 56; 
 330 20; 331 9; 332 6; 333 17; 334 7; 
 335 3; 341 4; 342 3; 343 6; 344 7; 
 345 4; 346 6; 348 54; 349 20; 350 9; 
 351 3; 355 3; 356 3; 357 4; 358 3; 
 359 3; 370 3; 371 9; 372 4; 373 6; 
 374 3; 375 2; 376 9; 377 3; 378 2; 
 387 3; 388 3; 389 3; 401 2; 403 12; 
 404 7; 405 3; 416 4; 417 2; 418 2; 
 445 3; 446 3; 447 11; 448 9; 449 4; 
 450 2; 459 10; 460 7; 461 41; 462 18; 
 463 9; 464 3; 473 2; 488 8; 489 5; 
 490 3; 491 3; 506 2; 535 10; 536 7; 
 537 4; 562 6; 563 43; 564 26; 565 13; 
 566 5; 577 35; 578 231; 579 138; 580 71; 
 581 26; 582 7; 583 2; 

Name: M000000_A270007-101-xxx_NA_935123,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 935123,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A270007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A270007-101-xxx_
Synon: MST SEL MASS: 202|229|416|401|130
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ddb70f51-d54a-4e22-bef9-0c810167e38c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2335
Num Peaks: 170
 70 5; 71 3; 72 18; 76 12; 77 17; 
 78 2; 80 1; 82 2; 83 1; 84 14; 
 85 3; 87 3; 89 1; 91 2; 93 1; 
 95 2; 97 1; 98 3; 99 4; 100 14; 
 101 9; 102 13; 103 5; 104 3; 106 1; 
 109 1; 111 4; 112 3; 113 2; 114 3; 
 115 4; 116 9; 117 7; 118 2; 119 8; 
 121 2; 122 1; 124 1; 128 7; 129 47; 
 130 39; 131 14; 132 3; 133 7; 134 3; 
 135 4; 136 4; 140 2; 141 2; 142 3; 
 143 4; 144 12; 145 19; 146 3; 150 2; 
 151 1; 152 1; 154 3; 155 5; 156 9; 
 157 3; 158 2; 159 3; 160 5; 161 2; 
 162 2; 164 4; 165 3; 166 1; 167 1; 
 168 1; 169 5; 170 9; 171 3; 172 10; 
 173 2; 174 5; 179 1; 181 2; 182 3; 
 183 3; 184 5; 185 3; 186 25; 187 9; 
 188 4; 189 40; 190 8; 191 6; 192 1; 
 193 3; 196 1; 197 4; 198 5; 199 2; 
 200 47; 201 8; 202 1000; 203 176; 204 49; 
 205 7; 207 3; 208 2; 209 1; 210 1; 
 212 2; 213 10; 214 5; 215 2; 216 3; 
 217 2; 218 1; 220 1; 222 2; 224 1; 
 225 1; 226 3; 227 6; 228 22; 229 32; 
 230 8; 231 3; 241 5; 242 1; 243 3; 
 244 3; 245 1; 251 2; 253 1; 255 3; 
 256 1; 257 3; 258 4; 261 2; 281 3; 
 282 1; 284 2; 287 2; 300 2; 301 1; 
 313 4; 314 1; 317 2; 324 1; 325 1; 
 327 3; 329 4; 330 2; 331 11; 332 2; 
 333 2; 337 1; 338 1; 341 2; 343 1; 
 344 2; 350 1; 352 1; 354 4; 355 1; 
 356 1; 357 2; 373 3; 374 1; 401 9; 
 402 2; 416 102; 417 28; 418 16; 419 2; 

Name: M001092_A270008-101-xxx_NA_940638,44_TRUE_MDN35_FAME_Prostaglandin A2 (1MEOX) (2TMS) MP
Synon: MST N: Prostaglandin A2 (1MEOX) (2TMS) MP
Synon: RI: 940638,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A270008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A270008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001092_NA_correct
Synon: METB N: (+)-Prostaglandin A(sup 2)
Synon: METB N: (15S)-PGA2
Synon: METB N: (15S)-Prostaglandin A2
Synon: METB N: (5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,10,13-trien-1-oic acid
Synon: METB N: 5,6-cis-PGA2
Synon: METB N: Medullin
Synon: METB N: PGA2
Synon: METB N: prostaglandin A2
Synon: METB N: Prostaglandin A2
Synon: METB KEGG: C05953
Synon: METB InChI: InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1
Synon: METB InChIKey: MYHXHCUNDDAEOZ-FOSBLDSVSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e7076ab7-c7be-47d0-acd0-d4aec44c3f47.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H49NO4Si2
MW: 507,854
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2336
Num Peaks: 380
 70 47; 71 195; 72 172; 76 291; 77 520; 
 78 200; 79 547; 80 190; 81 650; 82 85; 
 83 167; 84 56; 85 86; 86 68; 87 37; 
 88 28; 89 703; 90 119; 91 591; 92 153; 
 93 269; 94 101; 95 110; 96 38; 97 74; 
 98 27; 99 190; 100 47; 101 74; 102 53; 
 103 407; 104 245; 105 235; 106 163; 107 175; 
 108 49; 109 258; 110 87; 111 58; 112 13; 
 113 54; 114 18; 115 238; 116 252; 117 584; 
 118 349; 119 205; 120 101; 121 120; 122 98; 
 123 105; 124 26; 125 18; 126 19; 127 99; 
 128 125; 129 1000; 130 578; 131 307; 132 252; 
 133 236; 134 96; 135 59; 136 41; 137 19; 
 138 8; 139 26; 140 17; 141 175; 142 121; 
 143 249; 144 276; 145 141; 146 112; 150 37; 
 151 57; 152 37; 153 53; 154 106; 155 158; 
 156 204; 157 128; 158 151; 159 70; 160 99; 
 161 42; 162 76; 163 32; 164 23; 165 65; 
 166 39; 167 94; 168 110; 169 114; 170 143; 
 171 98; 172 86; 173 179; 174 63; 175 28; 
 176 26; 177 22; 178 94; 179 73; 180 70; 
 181 72; 182 138; 183 107; 184 79; 185 81; 
 186 92; 187 59; 188 144; 189 49; 190 89; 
 191 34; 192 27; 193 23; 194 29; 195 100; 
 196 117; 197 68; 198 78; 199 232; 200 115; 
 201 35; 202 32; 203 31; 204 43; 205 38; 
 206 114; 207 69; 208 37; 209 32; 210 22; 
 211 40; 212 48; 213 21; 214 39; 215 21; 
 216 41; 217 61; 218 157; 219 84; 220 45; 
 221 24; 222 22; 223 16; 224 77; 225 28; 
 226 73; 227 38; 228 32; 229 14; 230 27; 
 231 16; 232 28; 233 19; 234 19; 235 11; 
 236 65; 237 36; 238 35; 239 15; 240 23; 
 241 11; 242 27; 243 11; 244 13; 245 9; 
 246 29; 247 14; 248 12; 249 6; 250 10; 
 251 9; 252 13; 253 8; 254 21; 255 9; 
 256 12; 257 7; 258 18; 259 10; 260 31; 
 261 13; 262 16; 263 7; 264 11; 265 3; 
 266 5; 267 3; 268 13; 269 8; 270 9; 
 271 6; 272 14; 273 8; 274 12; 275 8; 
 276 46; 277 47; 278 38; 279 15; 280 7; 
 281 4; 282 2; 283 2; 284 3; 285 2; 
 286 12; 287 7; 288 18; 289 10; 290 19; 
 291 7; 292 8; 293 3; 294 4; 295 3; 
 296 34; 297 10; 298 8; 299 5; 300 3; 
 301 2; 302 7; 303 4; 304 9; 305 3; 
 306 3; 307 5; 308 35; 309 11; 310 4; 
 311 1; 312 2; 313 2; 314 19; 315 11; 
 316 20; 317 24; 318 26; 319 9; 320 7; 
 321 2; 322 1; 323 1; 324 1; 325 1; 
 326 1; 327 1; 328 11; 329 6; 330 7; 
 331 4; 332 21; 333 7; 334 5; 335 2; 
 336 4; 337 2; 338 1; 339 0; 340 1; 
 341 1; 342 5; 343 4; 344 4; 345 2; 
 346 5; 347 3; 348 28; 349 10; 350 5; 
 351 2; 352 2; 353 1; 354 0; 355 1; 
 356 2; 357 1; 358 2; 359 1; 360 2; 
 361 2; 362 5; 363 3; 364 1; 365 1; 
 366 0; 367 0; 368 1; 369 1; 370 8; 
 371 4; 372 2; 373 3; 374 2; 375 1; 
 376 8; 377 4; 378 3; 379 1; 380 1; 
 381 1; 382 0; 383 0; 384 4; 385 8; 
 386 102; 387 51; 388 24; 389 7; 390 3; 
 391 1; 392 0; 393 0; 394 0; 401 0; 
 402 4; 403 3; 404 14; 405 18; 406 14; 
 407 10; 408 4; 409 1; 410 1; 416 1; 
 417 24; 418 14; 419 5; 420 1; 421 1; 
 423 0; 425 0; 426 0; 427 0; 429 0; 
 431 0; 432 0; 433 0; 434 0; 435 7; 
 436 81; 437 42; 438 18; 439 5; 440 1; 
 441 0; 442 0; 447 0; 448 0; 450 0; 
 460 2; 461 2; 462 1; 463 1; 464 0; 
 473 0; 474 2; 475 24; 476 161; 477 109; 
 478 44; 479 14; 480 3; 481 1; 482 0; 
 491 1; 492 15; 493 9; 494 3; 495 1; 
 506 2; 507 13; 508 9; 509 4; 510 1; 

Name: M000000_A270009-101-xxx_NA_937136,75_PRED_MDN35_FAME_D270080
Synon: MST N: D270080
Synon: RI: 937136,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A270009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A270009-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c18516d2-27c6-4a2d-b6ae-02a6d90e5610.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2337
Num Peaks: 145
 70 6; 71 13; 72 23; 76 21; 77 17; 
 79 2; 80 2; 83 3; 84 3; 85 7; 
 86 2; 87 6; 88 19; 89 19; 90 5; 
 91 9; 92 3; 93 3; 97 17; 98 2; 
 99 7; 100 3; 101 93; 102 37; 103 126; 
 104 9; 105 8; 111 2; 113 3; 115 56; 
 116 29; 117 42; 118 9; 119 8; 121 3; 
 127 9; 128 3; 129 16; 130 4; 131 24; 
 132 2; 133 45; 134 5; 135 15; 136 2; 
 139 2; 141 23; 142 3; 143 75; 144 12; 
 145 27; 146 13; 150 7; 151 4; 157 10; 
 159 7; 160 2; 161 11; 162 3; 163 8; 
 164 2; 165 2; 169 9; 170 3; 171 4; 
 173 4; 174 1; 175 21; 176 7; 177 8; 
 179 3; 187 2; 189 9; 190 4; 191 40; 
 192 10; 193 2; 201 2; 203 36; 204 25; 
 205 7; 213 1; 215 2; 216 2; 217 56; 
 218 17; 219 1000; 220 187; 221 50; 222 6; 
 223 2; 231 91; 232 19; 233 50; 234 12; 
 235 4; 236 14; 237 2; 243 10; 244 2; 
 245 3; 247 2; 249 13; 250 3; 251 2; 
 259 4; 261 2; 262 2; 267 7; 269 1; 
 271 2; 276 1; 277 2; 278 1; 291 1; 
 292 1; 293 53; 294 14; 295 3; 305 11; 
 306 4; 307 3; 308 2; 309 2; 313 1; 
 319 2; 333 9; 334 2; 335 1; 336 1; 
 337 1; 361 5; 377 54; 378 18; 379 6; 
 426 1; 435 1; 467 18; 468 9; 469 3; 
 472 1; 490 1; 569 4; 570 1; 571 1; 

Name: M000152_A271001-101-xxx_NA_932843_PRED_MDN35_FAME_Lactose, alpha- (1MEOX) (8TMS) BP
Synon: MST N: Lactose, alpha- (1MEOX) (8TMS) BP
Synon: RI: 932843
Synon: RI MDN35 FAME: PRED
Synon: MST: A271001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A271001-101-xxx_
Synon: MST SEL MASS: 204|361|169|480|319
Synon: METB: M000152_DL-_correct
Synon: METB N: 1-beta-D-Galactopyranosyl-4-D-glucose
Synon: METB N: 4-O-beta-D-galactopyranosyl-beta-D-glucopyranose
Synon: METB N: A- lactose
Synon: METB N: alpha-Lactose
Synon: METB N: alpha-Lactose Monohydrate
Synon: METB N: beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose
Synon: METB N: beta-D-galactopyranosyl-(1->4)-beta-D-glucose
Synon: METB N: beta-D-Galp-(1->4)-beta-D-Glcp
Synon: METB N: beta-D-Galp-1,4-D-Glc
Synon: METB N: beta-D-Lactose
Synon: METB N: beta-lactose
Synon: METB N: D(+)-Lactose monohydrate
Synon: METB N: Lactose
Synon: METB N: LACTOSE
Synon: METB N: Lactose anhydrous
Synon: METB KEGG: C01093
Synon: METB MAPMAN: Lactose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2
Synon: METB InChIKey: DKXNBNKWCZZMJT-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000152_D-, alpha-_preferred
Synon: METB N: 1-beta-D-Galactopyranosyl-4-D-glucose
Synon: METB N: 4-O-beta-D-galactopyranosyl-beta-D-glucopyranose
Synon: METB N: A- lactose
Synon: METB N: alpha-Lactose
Synon: METB N: alpha-Lactose Monohydrate
Synon: METB N: beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose
Synon: METB N: beta-D-galactopyranosyl-(1->4)-beta-D-glucose
Synon: METB N: beta-D-Galp-(1->4)-beta-D-Glcp
Synon: METB N: beta-D-Galp-1,4-D-Glc
Synon: METB N: beta-D-Lactose
Synon: METB N: beta-lactose
Synon: METB N: D(+)-Lactose monohydrate
Synon: METB N: Lactose
Synon: METB N: LACTOSE
Synon: METB N: Lactose anhydrous
Synon: METB CAS: 63-42-3
Synon: METB KEGG: C00185
Synon: METB MAPMAN: Lactose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
Synon: METB InChIKey: GUBGYTABKSRVRQ-DCSYEGIMSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1fa90c0f-5772-4785-8689-226265322da6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2338
Num Peaks: 168
 70 12; 72 50; 76 18; 77 27; 81 37; 
 82 7; 83 15; 85 17; 86 9; 87 14; 
 88 12; 89 152; 90 13; 91 10; 97 27; 
 99 19; 100 40; 101 54; 102 28; 103 450; 
 104 47; 105 48; 106 6; 109 11; 111 14; 
 113 21; 114 9; 115 18; 116 25; 117 268; 
 118 25; 119 25; 127 15; 128 7; 129 348; 
 130 49; 131 68; 132 13; 133 137; 134 19; 
 135 12; 139 5; 140 3; 141 12; 142 12; 
 143 93; 144 12; 145 22; 150 10; 151 6; 
 153 9; 154 6; 155 57; 156 12; 157 70; 
 158 12; 159 15; 160 112; 161 25; 162 7; 
 163 29; 164 6; 167 4; 168 6; 169 255; 
 170 37; 171 21; 172 10; 173 17; 174 6; 
 175 13; 177 12; 178 6; 181 5; 183 9; 
 185 6; 186 9; 187 6; 189 84; 190 22; 
 191 155; 192 26; 193 14; 195 5; 196 6; 
 199 7; 201 12; 203 35; 204 1000; 205 369; 
 206 119; 207 48; 208 7; 210 7; 215 14; 
 216 9; 217 485; 218 116; 219 50; 220 10; 
 221 27; 222 5; 223 4; 227 9; 228 5; 
 229 40; 230 24; 231 41; 232 12; 233 46; 
 234 11; 235 13; 241 9; 242 6; 243 101; 
 244 26; 245 26; 246 11; 247 22; 248 5; 
 256 6; 257 8; 259 22; 260 6; 261 5; 
 262 6; 265 5; 268 17; 269 10; 270 9; 
 271 108; 272 27; 273 23; 274 7; 275 8; 
 291 17; 300 34; 301 8; 302 5; 304 5; 
 305 34; 306 12; 307 11; 317 14; 318 14; 
 319 194; 320 61; 321 27; 322 6; 331 39; 
 332 23; 333 15; 334 5; 345 8; 347 6; 
 358 10; 359 19; 360 20; 361 478; 362 155; 
 363 72; 364 18; 365 6; 390 20; 391 6; 
 409 6; 451 12; 452 5; 

Name: M000000_A271002-101-xxx_NA_936271,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 936271,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A271002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A271002-101-xxx_
Synon: MST SEL MASS: 259|349|160|204|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/396453a2-ad43-4a69-8723-24831020b7f9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2339
Num Peaks: 267
 70 93; 71 292; 72 53; 76 43; 77 76; 
 78 17; 79 110; 80 53; 81 219; 82 73; 
 83 100; 84 13; 85 163; 86 17; 87 17; 
 89 103; 90 27; 91 30; 93 106; 94 30; 
 95 80; 96 27; 97 136; 98 23; 99 66; 
 101 113; 102 33; 103 478; 104 47; 105 27; 
 106 17; 107 63; 108 33; 109 60; 110 23; 
 111 40; 112 37; 113 50; 115 56; 116 53; 
 117 346; 118 53; 119 53; 120 13; 121 53; 
 122 13; 123 37; 124 30; 125 30; 126 20; 
 127 53; 128 13; 129 375; 130 47; 131 66; 
 133 113; 134 33; 135 53; 136 13; 139 13; 
 140 13; 141 30; 143 133; 144 40; 145 47; 
 146 30; 150 20; 151 20; 153 43; 155 33; 
 156 37; 157 113; 158 17; 159 30; 160 80; 
 161 60; 162 20; 163 20; 167 13; 168 17; 
 169 186; 170 27; 171 17; 174 13; 175 20; 
 177 13; 181 13; 182 13; 183 17; 189 90; 
 190 27; 191 96; 192 40; 193 20; 195 17; 
 196 20; 197 13; 198 13; 199 13; 203 37; 
 204 1000; 205 252; 206 86; 207 13; 209 23; 
 211 13; 212 20; 215 37; 217 458; 218 63; 
 219 53; 220 40; 221 30; 222 13; 227 23; 
 228 17; 229 30; 230 17; 231 47; 232 13; 
 233 60; 234 23; 235 20; 238 17; 239 13; 
 241 23; 242 30; 243 76; 244 30; 245 56; 
 246 30; 247 20; 248 33; 249 13; 254 23; 
 255 17; 256 20; 257 17; 258 13; 259 369; 
 260 83; 261 33; 268 17; 269 23; 270 20; 
 271 63; 273 23; 274 23; 275 20; 276 13; 
 278 13; 279 13; 280 13; 282 17; 284 27; 
 285 23; 287 13; 289 27; 291 17; 292 133; 
 293 37; 294 23; 297 20; 299 23; 300 17; 
 304 17; 305 37; 306 23; 307 20; 308 20; 
 309 20; 311 23; 314 20; 315 17; 316 13; 
 317 17; 319 13; 325 13; 329 13; 330 33; 
 331 37; 332 27; 333 23; 334 17; 335 17; 
 336 13; 337 13; 340 13; 342 17; 345 20; 
 347 20; 348 13; 349 86; 350 47; 351 20; 
 352 13; 353 13; 359 50; 360 20; 361 106; 
 362 37; 363 20; 374 13; 375 30; 377 20; 
 379 23; 380 13; 381 13; 393 13; 394 13; 
 395 13; 396 20; 402 20; 403 13; 406 27; 
 407 20; 408 20; 409 13; 416 13; 420 13; 
 421 27; 423 27; 424 17; 428 13; 431 13; 
 435 17; 437 13; 438 13; 439 13; 440 13; 
 441 13; 446 13; 447 17; 451 13; 453 13; 
 454 13; 455 13; 456 13; 457 17; 463 13; 
 464 13; 468 13; 469 13; 478 17; 479 17; 
 481 13; 485 13; 486 17; 490 17; 492 17; 
 493 13; 495 17; 498 17; 499 13; 503 13; 
 505 13; 507 17; 512 13; 513 13; 517 13; 
 518 17; 520 13; 521 13; 530 13; 537 20; 
 539 13; 543 17; 

Name: M000000_A271003-101-xxx_NA_938527,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 938527,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A271003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A271003-101-xxx_
Synon: MST SEL MASS: 436|361|271|243|204
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5ccea183-28d8-4677-9e57-3f5130b847c3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2340
Num Peaks: 101
 81 10; 89 59; 101 28; 103 249; 104 28; 
 105 21; 106 8; 111 13; 117 132; 119 16; 
 124 5; 129 275; 130 51; 131 77; 133 103; 
 141 18; 143 45; 145 48; 152 7; 155 35; 
 157 44; 158 9; 160 63; 161 57; 162 12; 
 163 15; 169 167; 170 26; 171 16; 172 10; 
 173 15; 174 12; 175 13; 183 9; 187 6; 
 189 80; 191 185; 192 25; 193 20; 199 7; 
 200 8; 203 16; 204 874; 205 197; 206 93; 
 214 9; 217 434; 218 86; 219 54; 220 23; 
 227 7; 229 43; 230 15; 231 54; 232 22; 
 233 22; 241 13; 243 127; 244 31; 245 28; 
 247 24; 257 13; 258 14; 260 10; 263 9; 
 268 16; 269 7; 271 152; 272 27; 273 17; 
 275 6; 294 10; 300 21; 305 23; 306 11; 
 317 12; 319 54; 320 20; 321 9; 331 52; 
 332 19; 333 22; 345 13; 346 10; 347 7; 
 348 5; 359 8; 361 1000; 362 298; 363 136; 
 364 35; 365 11; 403 8; 404 8; 408 6; 
 436 136; 437 40; 438 19; 449 5; 451 26; 
 452 10; 

Name: M000000_A271004-101-xxx_NA_937978,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 937978,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A271004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A271004-101-xxx_
Synon: MST SEL MASS: 423|204|217|243|361
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a1d6c197-b0ba-40b0-90fa-3b882bd372e6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2341
Num Peaks: 35
 101 30; 103 216; 117 91; 129 243; 130 30; 
 131 32; 133 51; 143 25; 169 90; 189 66; 
 191 118; 204 1000; 205 266; 206 91; 217 402; 
 218 98; 219 49; 229 32; 231 25; 243 118; 
 244 25; 271 73; 305 25; 307 17; 319 44; 
 331 32; 332 12; 333 25; 361 428; 362 131; 
 363 64; 364 12; 423 54; 424 17; 450 75; 

Name: M000000_A271007-101-xxx_NA_938512,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 938512,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A271007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A271007-101-xxx_
Synon: MST SEL MASS: 307|480|437|217|319
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/942b3937-f18c-41ac-a139-aed7debbab09.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2342
Num Peaks: 46
 103 328; 113 30; 117 70; 129 108; 133 30; 
 157 30; 169 80; 173 30; 189 40; 203 30; 
 205 118; 206 20; 217 1000; 218 188; 219 90; 
 220 30; 229 20; 230 80; 243 30; 257 30; 
 262 30; 271 50; 272 30; 277 30; 289 20; 
 303 20; 306 30; 307 208; 308 100; 309 40; 
 314 30; 318 60; 319 238; 320 70; 321 30; 
 360 50; 361 208; 362 60; 363 20; 390 20; 
 437 108; 438 30; 439 20; 451 30; 480 40; 
 481 20; 

Name: M000870_A271010-101-xxx_NA_941830,62_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 941830,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A271010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A271010-101-xxx_
Synon: MST SEL MASS: 221|281|355|429|503
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/51ee396c-1d92-41a4-917a-65c56e675bf9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2343
Num Peaks: 134
 72 6; 77 6; 81 6; 85 6; 87 39; 
 88 6; 96 17; 115 6; 117 67; 118 6; 
 119 11; 126 6; 131 73; 132 17; 133 78; 
 134 6; 135 6; 143 6; 145 61; 146 6; 
 150 11; 161 11; 163 11; 165 6; 177 6; 
 179 6; 191 56; 192 11; 193 28; 195 6; 
 205 56; 206 22; 207 464; 208 95; 209 56; 
 210 6; 219 11; 221 1000; 222 223; 223 128; 
 224 17; 225 6; 235 6; 249 22; 250 6; 
 251 22; 252 6; 264 6; 265 67; 266 22; 
 267 145; 268 34; 269 22; 279 45; 280 22; 
 281 648; 282 196; 283 112; 284 22; 285 6; 
 295 179; 296 56; 297 28; 298 6; 323 6; 
 324 6; 325 67; 326 28; 327 84; 328 28; 
 329 22; 339 28; 340 17; 341 173; 342 56; 
 343 39; 344 6; 353 6; 354 28; 355 570; 
 356 223; 357 145; 358 39; 359 11; 369 67; 
 370 28; 371 11; 385 6; 399 22; 400 17; 
 401 67; 402 22; 403 17; 404 6; 413 11; 
 414 6; 415 50; 416 22; 417 11; 428 34; 
 429 391; 430 184; 431 117; 432 39; 433 11; 
 459 11; 460 6; 461 17; 462 6; 463 6; 
 473 6; 474 6; 475 11; 476 6; 477 6; 
 487 6; 488 6; 489 11; 490 6; 491 6; 
 502 22; 503 134; 504 78; 505 50; 506 22; 
 507 6; 533 6; 534 6; 535 11; 536 6; 
 563 6; 577 11; 578 6; 579 6; 

Name: M000000_A271011-101-xxx_NA_936373,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 936373,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A271011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A271011-101-xxx_
Synon: MST SEL MASS: 202|488|473
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6095e755-f58a-4d5a-a227-28eea0e73ccc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2344
Num Peaks: 147
 70 2; 76 2; 77 4; 79 6; 80 2; 
 81 3; 87 1; 88 1; 91 3; 93 3; 
 94 2; 95 2; 96 3; 101 3; 102 1; 
 103 5; 108 1; 110 2; 116 1; 117 3; 
 118 2; 119 1; 121 1; 128 5; 129 4; 
 130 12; 131 5; 132 4; 133 8; 138 1; 
 139 1; 143 4; 144 2; 145 14; 146 5; 
 150 2; 153 2; 154 3; 156 3; 158 4; 
 159 2; 160 6; 161 1; 162 1; 170 6; 
 171 4; 172 8; 174 5; 177 2; 178 1; 
 181 1; 183 2; 184 2; 186 19; 187 6; 
 189 5; 193 1; 199 3; 200 32; 202 1000; 
 203 171; 204 50; 205 5; 209 2; 211 1; 
 213 3; 214 7; 215 3; 219 1; 227 11; 
 228 6; 229 6; 230 4; 231 4; 234 1; 
 237 2; 239 1; 242 2; 243 2; 247 2; 
 248 1; 251 1; 254 1; 255 1; 257 1; 
 258 1; 260 2; 264 1; 270 1; 274 1; 
 279 1; 282 2; 283 2; 286 1; 287 1; 
 293 1; 299 2; 303 2; 307 1; 311 1; 
 312 1; 316 1; 317 1; 319 2; 321 1; 
 325 2; 326 2; 327 4; 329 10; 330 5; 
 339 1; 341 2; 342 1; 344 4; 351 1; 
 354 1; 357 1; 358 1; 371 1; 373 2; 
 376 1; 383 1; 387 1; 400 2; 404 1; 
 415 1; 416 3; 423 1; 441 1; 442 1; 
 445 1; 457 1; 459 5; 460 1; 461 2; 
 473 25; 474 9; 475 4; 488 78; 489 23; 
 490 12; 491 4; 492 2; 506 3; 508 2; 
 563 1; 564 1; 

Name: M000318_A271012-101-xxx_NA_986080,81_TRUE_MDN35_FAME_Aspartic acid, N-(3-indolylacetyl)- [-H2O] (3TMS)
Synon: MST N: Aspartic acid, N-(3-indolylacetyl)- [-H2O] (3TMS)
Synon: RI: 986080,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A271012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A271012-101-xxx_
Synon: MST SEL MASS: 202|488|473
Synon: METB: M000318_DL-_correct
Synon: METB N: Aspartic acid, N-(3-indolylacetyl)-
Synon: METB N: N-(3-Indolylacetyl)-aspartic acid
Synon: METB MAPMAN: Indole-3-acetyl-aspartate
Synon: METB InChI: InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
Synon: METB InChIKey: VAFNMNRKDDAKRM-UHFFFAOYSA-N
Synon: METB CLASS: Conjugate (Indoylacetyl, Amino acid)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c784642c-ab2d-48b2-9300-764a50966c8a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H36N2O4Si3
MW: 488,800
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2345
Num Peaks: 149
 70 3; 76 2; 77 2; 80 3; 81 2; 
 84 5; 87 1; 90 1; 91 1; 92 1; 
 98 4; 100 1; 101 2; 102 6; 103 2; 
 104 1; 110 2; 117 3; 119 1; 121 1; 
 128 5; 129 7; 130 19; 131 6; 132 4; 
 133 2; 135 3; 137 1; 143 3; 144 2; 
 151 2; 153 1; 154 4; 155 2; 156 3; 
 158 2; 159 3; 160 6; 161 1; 165 2; 
 169 2; 170 6; 171 2; 172 6; 174 3; 
 175 1; 181 2; 183 3; 185 2; 186 17; 
 187 6; 188 2; 190 2; 191 1; 193 1; 
 195 1; 198 2; 199 1; 200 36; 202 1000; 
 203 170; 204 50; 205 5; 207 8; 209 1; 
 211 1; 212 2; 213 4; 214 10; 215 1; 
 216 2; 217 1; 219 1; 223 1; 226 1; 
 227 8; 228 5; 230 4; 231 3; 233 1; 
 237 2; 241 1; 243 1; 245 1; 247 1; 
 248 1; 249 1; 253 2; 258 1; 260 1; 
 262 1; 264 1; 271 1; 274 1; 281 2; 
 286 1; 287 1; 288 1; 289 1; 290 1; 
 298 2; 303 2; 305 1; 311 1; 321 1; 
 325 1; 327 2; 328 2; 329 11; 330 4; 
 339 1; 342 1; 343 1; 344 1; 345 2; 
 347 1; 355 2; 356 1; 357 1; 358 1; 
 359 1; 370 1; 371 1; 373 1; 385 1; 
 391 1; 400 2; 402 1; 416 2; 443 1; 
 445 1; 459 6; 460 1; 461 1; 473 24; 
 474 7; 475 3; 476 2; 488 70; 489 24; 
 490 15; 491 7; 492 1; 494 1; 505 1; 
 508 1; 530 1; 560 1; 561 1; 

Name: M000512_A271013-101-xxx_NA_912183,75_PRED_MDN35_FAME_Fructose-2,6-diphosphate (7TMS)
Synon: MST N: Fructose-2,6-diphosphate (7TMS)
Synon: RI: 912183,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A271013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A271013-101-xxx_
Synon: MST SEL MASS: 217|387|173|225|315
Synon: METB: M000512_D-_preferred
Synon: METB N: 4'-Phosphopantetheine
Synon: METB N: D-Fructose-2,6-diphosphate sodium salt
Synon: METB N: D-Panthteine 4'-phosphate
Synon: METB N: Fructose-2,6-bisphosphate
Synon: METB N: Fructose-2,6-diphosphate
Synon: METB CAS: 77164-51-3
Synon: METB KEGG: C00665
Synon: METB InChI: InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
Synon: METB InChIKey: YXWOAJXNVLXPMU-VRPWFDPXSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000512_DL-_correct
Synon: METB N: 4'-Phosphopantetheine
Synon: METB N: D-Fructose-2,6-diphosphate sodium salt
Synon: METB N: D-Panthteine 4'-phosphate
Synon: METB N: Fructose-2,6-bisphosphate
Synon: METB N: Fructose-2,6-diphosphate
Synon: METB KEGG: C00665
Synon: METB InChI: InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)
Synon: METB InChIKey: YXWOAJXNVLXPMU-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/28b4fdf0-29f9-45cd-aac2-62f271e4e23a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H70O12P2Si7
MW: 845,384
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2346
Num Peaks: 120
 86 96; 88 25; 89 202; 91 35; 100 20; 
 101 152; 107 20; 113 101; 114 65; 117 101; 
 119 81; 121 101; 123 15; 128 10; 129 655; 
 133 309; 135 81; 139 25; 142 157; 150 15; 
 154 177; 156 15; 157 167; 164 81; 167 111; 
 170 76; 173 177; 174 25; 178 91; 180 25; 
 181 116; 185 40; 189 15; 193 167; 195 20; 
 196 157; 203 40; 204 91; 207 187; 208 15; 
 211 268; 212 5; 213 10; 215 15; 216 106; 
 217 513; 218 55; 219 35; 220 60; 221 35; 
 225 136; 227 15; 236 15; 237 35; 241 15; 
 243 15; 247 91; 256 96; 258 5; 268 25; 
 271 25; 272 10; 274 121; 283 20; 285 157; 
 292 35; 293 86; 297 136; 298 223; 299 1000; 
 300 136; 301 45; 305 30; 308 121; 309 30; 
 310 5; 314 147; 315 812; 316 116; 317 101; 
 320 30; 321 40; 325 40; 326 76; 329 20; 
 351 35; 352 91; 353 111; 354 70; 355 30; 
 356 25; 357 25; 360 10; 365 30; 384 20; 
 385 70; 386 10; 387 375; 388 197; 389 126; 
 398 45; 404 121; 406 5; 408 45; 427 65; 
 439 25; 449 20; 452 96; 459 15; 465 20; 
 466 40; 467 91; 469 70; 471 25; 472 10; 
 480 50; 484 25; 493 45; 494 15; 500 35; 

Name: M000512_A271014-101-xxx_NA_914781,75_PRED_MDN35_FAME_Fructose-2,6-diphosphate (7TMS)
Synon: MST N: Fructose-2,6-diphosphate (7TMS)
Synon: RI: 914781,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A271014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A271014-101-xxx_
Synon: MST SEL MASS: 217|387|173|225|315
Synon: METB: M000512_D-_preferred
Synon: METB N: 4'-Phosphopantetheine
Synon: METB N: D-Fructose-2,6-diphosphate sodium salt
Synon: METB N: D-Panthteine 4'-phosphate
Synon: METB N: Fructose-2,6-bisphosphate
Synon: METB N: Fructose-2,6-diphosphate
Synon: METB CAS: 77164-51-3
Synon: METB KEGG: C00665
Synon: METB InChI: InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
Synon: METB InChIKey: YXWOAJXNVLXPMU-VRPWFDPXSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000512_DL-_correct
Synon: METB N: 4'-Phosphopantetheine
Synon: METB N: D-Fructose-2,6-diphosphate sodium salt
Synon: METB N: D-Panthteine 4'-phosphate
Synon: METB N: Fructose-2,6-bisphosphate
Synon: METB N: Fructose-2,6-diphosphate
Synon: METB KEGG: C00665
Synon: METB InChI: InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)
Synon: METB InChIKey: YXWOAJXNVLXPMU-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ff98b27d-f4b4-4ec3-89a3-70afec671243.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H70O12P2Si7
MW: 845,384
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2347
Num Peaks: 138
 85 58; 89 359; 98 41; 99 73; 100 14; 
 101 238; 102 38; 103 223; 104 26; 110 8; 
 113 23; 116 44; 118 5; 119 14; 123 26; 
 125 20; 128 11; 129 728; 130 82; 133 566; 
 135 23; 137 55; 142 153; 143 129; 151 117; 
 157 29; 158 44; 163 32; 169 73; 172 11; 
 173 209; 176 5; 177 8; 187 41; 189 44; 
 191 64; 193 58; 194 8; 195 53; 196 79; 
 202 11; 204 23; 205 5; 207 50; 208 8; 
 211 268; 213 20; 217 578; 218 194; 221 29; 
 223 5; 225 238; 226 38; 227 53; 230 5; 
 231 70; 232 2; 237 8; 241 26; 243 5; 
 244 2; 249 5; 253 53; 256 14; 257 58; 
 261 8; 266 5; 269 73; 272 67; 276 26; 
 286 61; 287 35; 295 29; 296 20; 297 26; 
 298 91; 299 1000; 300 241; 301 53; 302 26; 
 305 5; 312 14; 313 29; 315 743; 316 191; 
 317 106; 318 14; 319 14; 320 85; 321 20; 
 325 5; 330 20; 336 53; 337 55; 340 23; 
 343 17; 345 47; 349 26; 351 35; 357 85; 
 359 23; 370 8; 377 26; 380 8; 381 50; 
 383 20; 385 64; 386 226; 387 531; 388 173; 
 389 79; 390 55; 391 8; 397 5; 400 2; 
 402 2; 406 38; 408 91; 413 8; 425 70; 
 426 61; 445 8; 447 35; 448 64; 451 8; 
 452 20; 459 8; 460 47; 463 23; 473 11; 
 480 5; 484 2; 485 23; 486 26; 490 17; 
 491 5; 495 17; 500 67; 

Name: M000359_A271016-101-xxx_NA_870405,38_TRUE_MDN35_FAME_Zeatin, trans- (3TMS)
Synon: MST N: Zeatin, trans- (3TMS)
Synon: RI: 870405,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A271016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A271016-101-xxx_
Synon: MST SEL MASS: 304|346|332|420|435
Synon: METB: M000359_E-_preferred
Synon: METB N: (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol
Synon: METB N: (E)-2-methyl-4-(1H-purin-6-ylamino)-2-buten-1-ol
Synon: METB N: (E)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol
Synon: METB N: (E)-2-methyl-4-(purin-6-ylamino)-2-buten-1-ol
Synon: METB N: (E)-zeatin
Synon: METB N: 2-Buten-1-ol, 2-methyl-4-(purin-6-ylamino)-
Synon: METB N: 6-(4-Hydroxy-3-methylbut-2-enylamino)purine
Synon: METB N: N6-(4-Hydroxy-3-methyl-2-buten-1-yl)adenine
Synon: METB N: N6-(4-Hydroxyisopentenyl)adenine
Synon: METB N: trans-zeatin
Synon: METB N: trans-Zeatin
Synon: METB N: Zeatin
Synon: METB N: Zeatin, trans-
Synon: METB CAS: 1637-39-4
Synon: METB KEGG: C00371
Synon: METB MAPMAN: Zeatin
Synon: METB InChI: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
Synon: METB InChIKey: UZKQTCBAMSWPJD-FARCUNLSSA-N
Synon: METB CLASS: Purine (zeatin)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/77fa1c61-7f7f-4a77-93e7-720890566c6d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H37N5OSi3
MW: 435,787
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2348
Num Peaks: 340
 70 96; 71 66; 72 194; 76 76; 77 75; 
 78 11; 79 17; 80 31; 81 24; 82 42; 
 83 54; 84 286; 85 122; 86 51; 87 23; 
 88 12; 89 8; 90 4; 91 5; 92 18; 
 93 27; 94 26; 95 43; 96 23; 97 57; 
 98 53; 99 104; 100 118; 101 54; 102 13; 
 103 27; 104 8; 105 12; 106 10; 107 13; 
 108 17; 109 26; 110 24; 111 108; 112 25; 
 113 50; 114 16; 115 27; 116 16; 117 20; 
 118 8; 119 34; 120 16; 121 28; 122 16; 
 123 65; 124 27; 125 45; 126 23; 127 29; 
 128 9; 129 13; 130 46; 131 55; 132 25; 
 133 31; 134 17; 135 20; 136 19; 137 25; 
 138 54; 139 18; 140 30; 141 111; 142 31; 
 143 29; 144 9; 145 7; 146 10; 150 33; 
 151 24; 152 16; 153 13; 154 29; 155 25; 
 156 134; 157 82; 158 36; 159 23; 160 23; 
 161 13; 162 14; 163 12; 164 28; 165 80; 
 166 23; 167 30; 168 14; 169 13; 170 6; 
 171 24; 172 11; 173 21; 174 13; 175 27; 
 176 16; 177 34; 178 21; 179 31; 180 14; 
 181 13; 182 10; 183 13; 184 5; 185 14; 
 186 12; 187 5; 188 14; 189 11; 190 15; 
 191 45; 192 124; 193 37; 194 26; 195 13; 
 196 9; 197 5; 198 8; 199 5; 200 54; 
 201 11; 202 11; 203 9; 204 17; 205 19; 
 206 73; 207 26; 208 31; 209 15; 210 8; 
 211 4; 212 2; 213 1; 214 2; 215 6; 
 216 19; 217 11; 218 15; 219 8; 220 23; 
 221 54; 222 36; 223 20; 224 7; 225 2; 
 226 2; 227 2; 228 4; 229 7; 230 10; 
 231 70; 232 112; 233 43; 234 19; 235 15; 
 236 47; 237 36; 238 16; 239 9; 240 3; 
 241 2; 242 18; 243 8; 244 13; 245 30; 
 246 23; 247 33; 248 28; 249 34; 250 26; 
 251 21; 252 6; 253 3; 254 1; 255 2; 
 256 16; 257 32; 258 37; 259 11; 260 23; 
 261 10; 262 18; 263 82; 264 355; 265 101; 
 266 46; 267 9; 268 2; 269 2; 270 11; 
 271 23; 272 212; 273 53; 274 37; 275 10; 
 276 11; 277 23; 278 50; 279 38; 280 35; 
 281 9; 282 3; 283 1; 284 1; 285 1; 
 286 2; 287 1; 288 4; 289 6; 290 16; 
 291 6; 292 69; 293 19; 294 7; 295 4; 
 296 2; 297 1; 298 1; 299 1; 300 4; 
 301 3; 302 8; 303 30; 304 1000; 305 332; 
 306 128; 307 27; 308 6; 309 3; 310 2; 
 311 1; 312 2; 313 2; 314 19; 315 9; 
 316 12; 317 9; 318 22; 319 9; 320 3; 
 321 4; 322 3; 323 2; 324 2; 325 1; 
 326 2; 327 2; 328 4; 329 6; 330 72; 
 331 40; 332 373; 333 115; 334 42; 335 10; 
 336 11; 337 5; 338 3; 339 2; 340 1; 
 341 1; 342 2; 343 4; 344 46; 345 133; 
 346 694; 347 239; 348 84; 349 18; 350 4; 
 351 3; 352 3; 353 2; 354 1; 355 1; 
 356 1; 360 0; 361 0; 362 10; 363 4; 
 364 1; 365 2; 366 2; 367 1; 369 0; 
 370 1; 371 0; 372 0; 373 0; 377 0; 
 379 1; 381 1; 383 0; 384 1; 386 1; 
 387 0; 388 1; 389 1; 390 1; 400 0; 
 402 0; 403 1; 404 1; 405 2; 406 1; 
 407 1; 418 0; 419 8; 420 96; 421 43; 
 422 19; 423 6; 424 1; 425 1; 426 0; 
 428 1; 430 0; 432 0; 433 4; 434 30; 
 435 45; 436 21; 437 8; 438 2; 443 1; 
 444 0; 477 0; 481 1; 488 0; 496 0; 
 504 0; 547 0; 548 1; 568 0; 598 0; 

Name: M000000_A271018-101-xxx_NA_939008,88_PRED_MDN35_FAME_Lactose_2_xTMS
Synon: MST N: Lactose_2_xTMS
Synon: RI: 939008,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A271018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A271018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e4a1d74d-d921-4136-8604-1c15958c5192.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2349
Num Peaks: 419
 70 7; 76 7; 77 6; 78 2; 79 3; 
 81 22; 82 4; 83 6; 84 3; 85 9; 
 86 4; 87 11; 89 123; 90 8; 91 7; 
 92 1; 93 3; 94 2; 95 2; 97 16; 
 98 3; 99 10; 100 36; 101 35; 103 528; 
 104 43; 105 37; 106 4; 107 2; 108 1; 
 109 6; 110 2; 111 7; 113 20; 114 9; 
 115 17; 117 261; 118 22; 119 20; 120 2; 
 121 2; 122 1; 123 1; 124 1; 125 3; 
 126 3; 127 13; 129 316; 130 44; 131 63; 
 132 13; 133 105; 134 13; 135 10; 136 2; 
 137 1; 138 1; 139 3; 140 3; 141 12; 
 142 16; 143 61; 144 11; 145 22; 150 7; 
 151 4; 152 3; 153 7; 155 40; 156 9; 
 157 44; 158 10; 159 16; 160 127; 161 25; 
 162 8; 163 26; 164 3; 165 3; 166 2; 
 167 6; 169 191; 170 27; 171 20; 172 15; 
 173 19; 174 8; 175 15; 176 3; 177 17; 
 178 6; 179 3; 180 2; 181 3; 182 3; 
 183 8; 184 6; 185 7; 186 11; 187 9; 
 189 124; 191 359; 192 53; 193 33; 194 6; 
 195 4; 196 6; 197 3; 198 3; 199 8; 
 200 4; 201 17; 204 1000; 205 596; 206 205; 
 207 67; 208 12; 209 6; 210 8; 211 3; 
 212 1; 213 2; 214 6; 215 24; 217 731; 
 218 220; 219 96; 220 21; 221 45; 222 9; 
 223 8; 224 2; 225 2; 226 1; 227 12; 
 228 7; 229 65; 230 51; 231 83; 232 35; 
 233 78; 234 20; 235 21; 236 4; 237 3; 
 238 1; 239 2; 240 6; 241 16; 243 180; 
 244 49; 245 46; 246 21; 247 34; 248 8; 
 249 7; 250 2; 251 3; 252 1; 253 3; 
 254 2; 255 7; 256 7; 257 18; 258 8; 
 259 40; 260 12; 261 8; 262 8; 263 8; 
 264 2; 265 12; 266 3; 267 6; 268 26; 
 269 12; 270 13; 271 169; 272 46; 273 43; 
 274 13; 275 12; 276 6; 277 7; 278 6; 
 279 18; 280 6; 281 9; 282 3; 283 3; 
 284 2; 285 4; 286 9; 287 8; 288 4; 
 289 8; 290 3; 291 38; 292 12; 293 9; 
 294 2; 295 2; 296 1; 297 2; 298 1; 
 300 45; 301 12; 302 8; 303 7; 304 15; 
 305 88; 306 31; 307 27; 308 7; 309 3; 
 310 1; 311 2; 312 1; 313 2; 314 2; 
 315 3; 316 3; 317 31; 318 22; 319 342; 
 320 102; 321 49; 322 10; 323 3; 324 1; 
 325 2; 326 1; 327 4; 328 4; 329 3; 
 331 94; 332 51; 333 34; 334 12; 335 8; 
 336 2; 337 4; 338 2; 339 1; 341 8; 
 342 6; 343 6; 344 4; 345 19; 346 8; 
 347 15; 348 6; 349 4; 350 1; 351 2; 
 353 1; 355 6; 356 2; 357 3; 358 10; 
 359 35; 361 712; 362 322; 363 157; 364 34; 
 365 9; 366 2; 367 1; 368 1; 369 1; 
 370 1; 371 1; 372 1; 373 3; 374 6; 
 375 3; 376 11; 377 7; 378 4; 379 4; 
 380 1; 381 1; 383 1; 384 1; 385 2; 
 386 1; 387 2; 388 3; 389 2; 390 37; 
 391 12; 392 9; 393 9; 394 3; 395 2; 
 396 1; 397 1; 399 2; 400 1; 401 4; 
 402 3; 403 2; 404 2; 405 3; 406 3; 
 407 4; 408 3; 409 16; 410 6; 411 3; 
 412 1; 413 1; 415 8; 416 3; 417 2; 
 418 1; 419 1; 420 2; 421 6; 422 9; 
 423 3; 424 1; 425 1; 427 4; 428 1; 
 429 3; 430 1; 431 2; 432 3; 433 3; 
 434 3; 435 9; 436 8; 437 4; 438 1; 
 439 1; 445 1; 446 1; 447 1; 448 3; 
 449 4; 450 7; 451 42; 452 17; 453 8; 
 454 2; 455 1; 459 1; 460 1; 461 3; 
 462 2; 463 1; 464 2; 465 1; 466 2; 
 467 2; 468 1; 475 6; 476 3; 477 2; 
 478 4; 479 3; 480 7; 481 3; 482 1; 
 489 4; 490 2; 491 1; 492 1; 493 1; 
 494 12; 495 6; 496 2; 497 1; 498 1; 
 505 1; 506 1; 507 1; 508 2; 509 1; 
 517 2; 518 2; 519 1; 520 1; 521 11; 
 522 6; 523 3; 524 1; 525 1; 526 1; 
 527 1; 535 2; 536 1; 537 1; 538 6; 
 539 16; 540 8; 541 3; 542 1; 549 6; 
 550 11; 551 6; 552 3; 553 1; 554 4; 
 555 1; 556 1; 563 1; 564 1; 565 1; 
 566 11; 567 4; 568 6; 569 3; 570 1; 
 578 1; 580 1; 581 2; 582 1; 

Name: M000000_A271019-101-xxx_NA_939041,38_PRED_MDN35_FAME_Turanose_8TMS
Synon: MST N: Turanose_8TMS
Synon: RI: 939041,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A271019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A271019-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6b00bad0-48ba-4e09-a192-21b3098516a8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2350
Num Peaks: 173
 70 7; 71 7; 76 10; 77 7; 79 3; 
 81 27; 82 3; 83 7; 84 3; 85 7; 
 86 3; 87 13; 88 17; 89 43; 90 3; 
 91 3; 95 3; 97 3; 99 10; 101 43; 
 103 1000; 104 84; 105 37; 106 3; 109 13; 
 111 10; 113 27; 114 7; 115 17; 117 217; 
 118 17; 119 20; 125 3; 127 13; 129 351; 
 130 40; 131 84; 132 7; 133 130; 134 20; 
 135 13; 139 3; 140 3; 141 13; 142 7; 
 143 67; 144 3; 145 23; 150 10; 151 3; 
 153 7; 155 37; 157 60; 159 20; 161 13; 
 163 23; 164 3; 167 7; 169 134; 170 13; 
 171 20; 172 3; 173 10; 174 3; 175 17; 
 177 23; 178 3; 181 3; 183 13; 184 3; 
 185 7; 187 7; 189 120; 191 254; 192 37; 
 193 27; 194 3; 195 3; 197 3; 199 7; 
 201 10; 204 234; 205 100; 206 30; 207 30; 
 208 7; 209 3; 211 3; 213 3; 215 33; 
 217 448; 218 120; 219 57; 220 10; 221 50; 
 222 10; 223 7; 227 7; 229 23; 230 13; 
 231 67; 232 10; 233 23; 234 7; 235 3; 
 239 3; 241 7; 243 134; 244 30; 245 33; 
 246 7; 247 10; 249 3; 255 10; 257 33; 
 258 10; 259 20; 260 7; 261 3; 263 3; 
 265 10; 271 70; 272 17; 273 13; 274 7; 
 275 7; 281 3; 289 3; 291 37; 292 10; 
 293 23; 294 3; 299 3; 303 7; 304 7; 
 305 37; 306 30; 307 13; 308 3; 317 17; 
 318 7; 319 43; 320 13; 321 7; 327 3; 
 331 30; 332 13; 333 13; 334 3; 341 3; 
 345 17; 346 7; 347 20; 348 7; 359 3; 
 361 441; 362 130; 363 64; 364 13; 365 7; 
 387 3; 393 10; 394 3; 401 3; 407 3; 
 435 17; 436 10; 437 3; 451 3; 475 3; 
 479 10; 480 3; 563 3; 

Name: M000000_A271020-101-xxx_NA_938509,62_PRED_MDN35_FAME_18|0_6|0_Mycolic_acid_1MeO
Synon: MST N: 18|0_6|0_Mycolic_acid_1MeO
Synon: RI: 938509,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A271020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A271020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cba5c9e4-6a22-4f2a-8c0e-1717dd500173.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2351
Num Peaks: 11
 89 301; 103 223; 133 215; 159 318; 215 216; 
 230 477; 243 107; 259 374; 313 1000; 314 261; 
 455 415; 

Name: M000511_A272001-101-xxx_NA_915966,25_PRED_MDN35_FAME_Fructose-1,6-diphosphate (1MEOX) (7TMS) BP
Synon: MST N: Fructose-1,6-diphosphate (1MEOX) (7TMS) BP
Synon: RI: 915966,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A272001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A272001-101-xxx_
Synon: MST SEL MASS: 217|357|173|459|414
Synon: METB: M000511_D-_preferred
Synon: METB N: (beta anomer)Phosphoric acid mono-(2,3,4-trihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-ylmethyl) ester
Synon: METB N: 1,6-di-O-phosphono-beta-D-fructofuranose
Synon: METB N: BETA FRUCTOSE 1,6-DIPHOSPHATE
Synon: METB N: beta-D-fructofuranose 1,6-bis(dihydrogen phosphate)
Synon: METB N: beta-D-fructofuranose 1,6-bisphosphate
Synon: METB N: beta-D-Fructose 1,6-bisphosphate
Synon: METB N: Fructose 1,6-diphosphatePhosphoric acid mono-(2,3,4-trihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-ylmethyl) ester
Synon: METB N: Fructose-1,6-bisphosphate
Synon: METB N: Fructose-1,6-diphosphate
Synon: METB CAS: 488-69-7
Synon: METB KEGG: C00354
Synon: METB InChI: InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
Synon: METB InChIKey: RNBGYGVWRKECFJ-ARQDHWQXSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000511_DL-_correct
Synon: METB N: (beta anomer)Phosphoric acid mono-(2,3,4-trihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-ylmethyl) ester
Synon: METB N: 1,6-di-O-phosphono-beta-D-fructofuranose
Synon: METB N: BETA FRUCTOSE 1,6-DIPHOSPHATE
Synon: METB N: beta-D-fructofuranose 1,6-bis(dihydrogen phosphate)
Synon: METB N: beta-D-fructofuranose 1,6-bisphosphate
Synon: METB N: beta-D-Fructose 1,6-bisphosphate
Synon: METB N: Fructose 1,6-diphosphatePhosphoric acid mono-(2,3,4-trihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-ylmethyl) ester
Synon: METB N: Fructose-1,6-bisphosphate
Synon: METB N: Fructose-1,6-diphosphate
Synon: METB KEGG: C00354
Synon: METB InChI: InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)
Synon: METB InChIKey: RNBGYGVWRKECFJ-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000511_L-_rare
Synon: METB N: (beta anomer)Phosphoric acid mono-(2,3,4-trihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-ylmethyl) ester
Synon: METB N: 1,6-di-O-phosphono-beta-D-fructofuranose
Synon: METB N: BETA FRUCTOSE 1,6-DIPHOSPHATE
Synon: METB N: beta-D-fructofuranose 1,6-bis(dihydrogen phosphate)
Synon: METB N: beta-D-fructofuranose 1,6-bisphosphate
Synon: METB N: beta-D-Fructose 1,6-bisphosphate
Synon: METB N: Fructose 1,6-diphosphatePhosphoric acid mono-(2,3,4-trihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-ylmethyl) ester
Synon: METB N: Fructose-1,6-bisphosphate
Synon: METB N: Fructose-1,6-diphosphate
Synon: METB InChI: InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m0/s1
Synon: METB InChIKey: XPYBSIWDXQFNMH-FUTKDDECSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3292e88c-3090-49c8-8972-41325a7f7bae.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C28H73NO12P2Si7
MW: 874,425
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2353
Num Peaks: 243
 71 23; 76 14; 77 32; 82 36; 84 23; 
 85 25; 86 8; 87 21; 89 227; 90 21; 
 91 20; 93 8; 94 8; 95 6; 96 13; 
 97 7; 98 19; 99 34; 101 208; 102 33; 
 103 157; 104 18; 105 39; 106 12; 107 13; 
 108 5; 110 10; 111 14; 112 12; 113 59; 
 114 32; 115 51; 116 74; 117 63; 118 10; 
 119 37; 120 4; 121 19; 123 9; 124 10; 
 125 7; 126 19; 127 27; 129 568; 130 72; 
 131 91; 133 301; 134 44; 135 87; 136 11; 
 137 33; 138 13; 139 9; 140 19; 142 201; 
 143 50; 144 17; 145 17; 150 11; 151 47; 
 152 13; 153 11; 154 24; 155 14; 156 20; 
 157 49; 158 29; 159 17; 160 4; 161 7; 
 163 35; 164 7; 165 15; 166 8; 167 14; 
 168 22; 169 11; 170 19; 171 9; 173 289; 
 174 56; 175 18; 177 11; 178 4; 179 13; 
 180 27; 181 52; 182 19; 183 19; 184 9; 
 185 5; 186 14; 187 7; 188 7; 189 33; 
 191 55; 192 12; 193 53; 195 75; 196 40; 
 197 26; 198 17; 199 6; 200 6; 201 9; 
 202 9; 204 72; 205 68; 207 100; 208 21; 
 209 30; 211 299; 212 50; 213 28; 214 23; 
 215 27; 217 735; 218 200; 219 103; 220 17; 
 221 19; 222 4; 223 4; 225 236; 226 46; 
 227 93; 228 53; 229 24; 230 25; 231 11; 
 236 54; 237 11; 238 6; 239 4; 240 13; 
 241 38; 242 18; 243 32; 244 30; 245 10; 
 246 4; 250 3; 252 4; 253 22; 254 16; 
 255 18; 256 18; 257 8; 258 7; 260 5; 
 261 6; 266 22; 267 9; 268 40; 269 33; 
 270 24; 271 10; 272 5; 274 4; 275 3; 
 283 55; 284 20; 285 53; 286 33; 287 13; 
 288 4; 291 6; 297 10; 299 968; 300 331; 
 301 173; 302 36; 303 12; 311 4; 313 54; 
 315 1000; 316 420; 317 236; 318 51; 319 18; 
 320 4; 325 26; 326 8; 327 6; 328 25; 
 329 16; 330 7; 331 4; 340 8; 341 42; 
 342 18; 343 14; 344 6; 348 4; 354 90; 
 355 28; 357 236; 358 66; 359 39; 360 10; 
 361 4; 368 5; 373 42; 374 16; 375 9; 
 384 30; 385 21; 387 772; 388 399; 389 256; 
 390 60; 391 24; 392 6; 403 11; 414 65; 
 415 23; 416 12; 420 7; 422 8; 428 4; 
 437 4; 438 9; 443 7; 449 5; 451 65; 
 452 41; 453 24; 454 13; 455 5; 459 142; 
 460 50; 461 40; 462 11; 481 8; 484 39; 
 485 15; 486 12; 500 24; 542 16; 543 11; 
 544 56; 545 29; 546 16; 

Name: M000511_A272002-101-xxx_NA_913507,62_PRED_MDN35_FAME_Fructose-1,6-diphosphate (1MEOX) (7TMS) MP
Synon: MST N: Fructose-1,6-diphosphate (1MEOX) (7TMS) MP
Synon: RI: 913507,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A272002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A272002-101-xxx_
Synon: MST SEL MASS: 217|357|173|459|414
Synon: METB: M000511_D-_preferred
Synon: METB N: (beta anomer)Phosphoric acid mono-(2,3,4-trihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-ylmethyl) ester
Synon: METB N: 1,6-di-O-phosphono-beta-D-fructofuranose
Synon: METB N: BETA FRUCTOSE 1,6-DIPHOSPHATE
Synon: METB N: beta-D-fructofuranose 1,6-bis(dihydrogen phosphate)
Synon: METB N: beta-D-fructofuranose 1,6-bisphosphate
Synon: METB N: beta-D-Fructose 1,6-bisphosphate
Synon: METB N: Fructose 1,6-diphosphatePhosphoric acid mono-(2,3,4-trihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-ylmethyl) ester
Synon: METB N: Fructose-1,6-bisphosphate
Synon: METB N: Fructose-1,6-diphosphate
Synon: METB CAS: 488-69-7
Synon: METB KEGG: C00354
Synon: METB InChI: InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
Synon: METB InChIKey: RNBGYGVWRKECFJ-ARQDHWQXSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000511_DL-_correct
Synon: METB N: (beta anomer)Phosphoric acid mono-(2,3,4-trihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-ylmethyl) ester
Synon: METB N: 1,6-di-O-phosphono-beta-D-fructofuranose
Synon: METB N: BETA FRUCTOSE 1,6-DIPHOSPHATE
Synon: METB N: beta-D-fructofuranose 1,6-bis(dihydrogen phosphate)
Synon: METB N: beta-D-fructofuranose 1,6-bisphosphate
Synon: METB N: beta-D-Fructose 1,6-bisphosphate
Synon: METB N: Fructose 1,6-diphosphatePhosphoric acid mono-(2,3,4-trihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-ylmethyl) ester
Synon: METB N: Fructose-1,6-bisphosphate
Synon: METB N: Fructose-1,6-diphosphate
Synon: METB KEGG: C00354
Synon: METB InChI: InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)
Synon: METB InChIKey: RNBGYGVWRKECFJ-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: METB: M000511_L-_rare
Synon: METB N: (beta anomer)Phosphoric acid mono-(2,3,4-trihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-ylmethyl) ester
Synon: METB N: 1,6-di-O-phosphono-beta-D-fructofuranose
Synon: METB N: BETA FRUCTOSE 1,6-DIPHOSPHATE
Synon: METB N: beta-D-fructofuranose 1,6-bis(dihydrogen phosphate)
Synon: METB N: beta-D-fructofuranose 1,6-bisphosphate
Synon: METB N: beta-D-Fructose 1,6-bisphosphate
Synon: METB N: Fructose 1,6-diphosphatePhosphoric acid mono-(2,3,4-trihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-ylmethyl) ester
Synon: METB N: Fructose-1,6-bisphosphate
Synon: METB N: Fructose-1,6-diphosphate
Synon: METB InChI: InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m0/s1
Synon: METB InChIKey: XPYBSIWDXQFNMH-FUTKDDECSA-N
Synon: METB CLASS: Sugar (Phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c7dbf9ec-f037-46fe-8017-156573eea708.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C28H73NO12P2Si7
MW: 874,425
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2354
Num Peaks: 301
 70 15; 76 12; 77 47; 81 13; 82 36; 
 84 21; 85 28; 86 11; 87 21; 89 166; 
 90 17; 91 16; 94 9; 95 6; 96 10; 
 97 5; 98 19; 99 28; 100 28; 101 184; 
 102 30; 103 133; 104 17; 105 35; 106 13; 
 107 18; 108 7; 110 9; 111 16; 112 12; 
 113 58; 114 27; 115 47; 116 67; 117 73; 
 118 11; 119 32; 120 6; 121 21; 123 9; 
 124 12; 125 6; 126 16; 127 23; 129 487; 
 130 63; 131 86; 133 304; 134 37; 135 82; 
 136 14; 137 38; 138 24; 139 10; 140 14; 
 141 13; 142 133; 143 50; 144 15; 145 20; 
 150 12; 151 44; 152 15; 153 14; 154 23; 
 155 22; 156 23; 157 40; 158 23; 159 15; 
 160 21; 161 19; 163 30; 164 7; 165 16; 
 166 15; 167 17; 168 25; 169 26; 170 20; 
 171 14; 173 193; 174 34; 175 18; 176 5; 
 177 8; 178 7; 179 15; 180 40; 181 56; 
 182 27; 183 25; 184 10; 185 8; 186 10; 
 187 7; 188 7; 189 42; 191 171; 192 36; 
 193 62; 194 17; 195 58; 196 42; 197 26; 
 198 22; 199 17; 200 10; 201 9; 202 8; 
 203 14; 204 175; 205 54; 207 85; 208 23; 
 209 25; 211 280; 212 53; 213 29; 214 12; 
 215 17; 217 720; 218 155; 219 67; 220 11; 
 221 18; 222 4; 223 4; 225 158; 226 31; 
 227 83; 228 41; 229 21; 230 18; 231 16; 
 236 45; 237 10; 238 6; 239 4; 240 14; 
 241 28; 242 18; 243 40; 244 17; 245 10; 
 246 3; 250 5; 251 5; 252 7; 253 21; 
 254 21; 255 16; 256 15; 257 9; 258 6; 
 259 8; 260 5; 266 20; 267 11; 268 38; 
 269 36; 270 34; 271 20; 272 12; 274 5; 
 281 3; 282 8; 283 44; 284 18; 285 47; 
 286 28; 287 12; 288 4; 289 8; 291 8; 
 295 3; 297 9; 299 939; 300 272; 301 144; 
 302 30; 303 11; 304 10; 305 12; 308 6; 
 311 6; 313 30; 314 69; 315 1000; 316 316; 
 317 172; 318 39; 320 5; 325 14; 326 7; 
 327 7; 328 14; 329 12; 330 9; 331 6; 
 332 5; 340 9; 341 35; 342 18; 343 12; 
 344 7; 345 7; 348 7; 352 7; 354 81; 
 355 30; 356 28; 357 166; 358 54; 359 33; 
 360 16; 361 44; 363 10; 364 11; 365 6; 
 366 3; 369 69; 370 27; 371 20; 372 9; 
 373 40; 374 14; 375 10; 376 5; 380 3; 
 381 5; 382 4; 383 3; 384 25; 385 18; 
 387 747; 388 296; 389 165; 390 43; 391 14; 
 392 6; 394 3; 396 9; 397 3; 399 3; 
 403 8; 404 5; 406 4; 408 3; 414 106; 
 415 35; 416 24; 417 8; 418 6; 420 10; 
 421 8; 422 11; 423 7; 424 5; 426 3; 
 427 5; 428 5; 429 11; 430 6; 431 5; 
 432 4; 433 5; 434 6; 437 10; 438 10; 
 439 4; 440 3; 443 6; 444 3; 449 6; 
 451 55; 452 32; 453 19; 454 14; 455 5; 
 456 3; 457 2; 459 137; 460 50; 461 34; 
 462 11; 463 6; 468 4; 470 5; 483 3; 
 484 27; 485 11; 486 11; 487 7; 494 8; 
 495 7; 496 4; 500 14; 517 7; 541 20; 
 544 27; 

Name: M000230_A272003-101-xxx_NA_894340,94_TRUE_MDN35_FAME_Spermine (5TMS) MP
Synon: MST N: Spermine (5TMS) MP
Synon: RI: 894340,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A272003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A272003-101-xxx_
Synon: MST SEL MASS: 144|116|547|174|201
Synon: METB: M000230_no_preferred
Synon: METB N: 4,9-diaza-1,12-dodecanediamine
Synon: METB N: 4,9-diazadodecane-1,12-diamine
Synon: METB N: Butane-1,4-diamine, N,N'-bis(3-aminopropyl)-
Synon: METB N: Gerontine
Synon: METB N: N,N'-bis(3-aminopropyl)-1,4-butanediamine
Synon: METB N: N,N'-Bis(3-aminopropyl)-1,4-butanediamine
Synon: METB N: N,N'-Bis(3-aminopropyl)-1,4-diaminobutane
Synon: METB N: N,N'-bis(3-aminopropyl)butane-1,4-diamine
Synon: METB N: N.N'- Bis83- aminopropyl)-1.4-butanediamine
Synon: METB N: spermine
Synon: METB N: Spermine
Synon: METB CAS: 71-44-3
Synon: METB KEGG: C00750
Synon: METB MAPMAN: spermine
Synon: METB InChI: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
Synon: METB InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Poly)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/284894cc-3364-4cf4-9c3d-4e67ee814681.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H66N4Si5
MW: 563,247
CAS#: NA
Comment: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2355
Num Peaks: 114
 70 101; 71 23; 72 58; 76 4; 80 4; 
 81 7; 82 45; 83 28; 84 1000; 85 82; 
 86 685; 87 66; 88 54; 89 6; 90 3; 
 94 9; 95 5; 96 43; 97 13; 98 190; 
 99 30; 100 338; 101 52; 102 142; 103 17; 
 104 6; 108 5; 109 7; 110 46; 111 35; 
 112 104; 113 26; 114 80; 115 135; 116 818; 
 117 110; 118 39; 119 4; 124 3; 125 5; 
 126 11; 127 6; 128 94; 129 115; 130 147; 
 131 35; 132 20; 138 3; 140 17; 141 11; 
 142 305; 143 82; 144 892; 145 121; 146 102; 
 154 14; 155 10; 156 83; 157 87; 158 44; 
 159 10; 160 227; 161 38; 162 25; 163 4; 
 168 14; 169 7; 170 73; 171 38; 172 274; 
 173 55; 174 509; 175 88; 176 39; 177 5; 
 183 6; 184 7; 185 13; 186 69; 187 27; 
 188 43; 189 10; 190 5; 197 3; 199 6; 
 200 8; 201 98; 202 25; 203 12; 211 5; 
 213 5; 215 14; 216 3; 227 9; 229 10; 
 231 7; 241 4; 244 18; 245 4; 255 6; 
 257 45; 258 12; 259 9; 271 24; 272 7; 
 273 12; 274 3; 301 3; 329 13; 330 4; 
 345 3; 372 12; 373 4; 548 9; 

Name: M000000_A272004-101-xxx_NA_938756,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 938756,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A272004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A272004-101-xxx_
Synon: MST SEL MASS: 361|217|169|243|271
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5048e784-40fe-4c56-9a73-f1460bf96604.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2356
Num Peaks: 89
 71 121; 72 65; 77 97; 85 73; 89 40; 
 99 48; 100 48; 101 89; 115 56; 117 89; 
 119 48; 127 40; 129 73; 133 306; 135 73; 
 140 32; 141 40; 143 161; 144 40; 151 145; 
 152 89; 153 56; 155 137; 157 169; 165 32; 
 169 927; 170 121; 171 32; 177 65; 179 40; 
 180 32; 183 56; 189 210; 190 48; 191 121; 
 193 210; 194 363; 195 113; 204 194; 205 89; 
 209 427; 210 97; 215 48; 217 806; 218 89; 
 219 56; 223 32; 224 306; 225 105; 229 105; 
 230 48; 231 65; 233 32; 241 48; 243 444; 
 244 113; 245 97; 246 32; 249 32; 255 40; 
 257 32; 259 73; 269 40; 271 347; 272 113; 
 273 48; 274 32; 275 32; 278 32; 291 32; 
 292 32; 304 32; 331 73; 332 32; 333 32; 
 339 32; 360 48; 361 1000; 362 371; 363 161; 
 364 48; 397 32; 420 32; 423 32; 438 32; 
 491 32; 503 32; 520 32; 530 32; 

Name: M000277_A272005-101-xxx_NA_963687_TRUE_MDN35_FAME_Cytidine (4TMS)
Synon: MST N: Cytidine (4TMS)
Synon: RI: 963687
Synon: RI MDN35 FAME: TRUE
Synon: MST: A272005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A272005-101-xxx_
Synon: MST SEL MASS: 223|245|516|168|256
Synon: METB: M000277_D-, beta-_preferred
Synon: METB N: 1beta-D-ribofuranosylcytosine
Synon: METB N: 4-amino-1beta-D-ribofuranosyl-2(1H)-pyrimidinone
Synon: METB N: 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE
Synon: METB N: 4-amino-1-beta-D-ribofuranosylpyrimidin-2(1H)-one
Synon: METB N: Cyd
Synon: METB N: Cytidin
Synon: METB N: cytidine
Synon: METB N: Cytidine
Synon: METB N: Cytosine beta-D-riboside
Synon: METB N: Cytosine, 1-beta-D-ribofuranosyl-
Synon: METB N: Cytosine, 1-beta-ribofuranosyl-
Synon: METB N: Cytosine-1-beta-D-ribofuranoside
Synon: METB N: Zytidin
Synon: METB CAS: 65-46-3
Synon: METB KEGG: C00475
Synon: METB MAPMAN: Cytidine
Synon: METB InChI: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
Synon: METB InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
Synon: METB CLASS: Nucleoside
Synon: METB: M000277_DL-, beta-_correct
Synon: METB N: 1beta-D-ribofuranosylcytosine
Synon: METB N: 4-amino-1beta-D-ribofuranosyl-2(1H)-pyrimidinone
Synon: METB N: 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE
Synon: METB N: 4-amino-1-beta-D-ribofuranosylpyrimidin-2(1H)-one
Synon: METB N: Cyd
Synon: METB N: Cytidin
Synon: METB N: cytidine
Synon: METB N: Cytidine
Synon: METB N: Cytosine beta-D-riboside
Synon: METB N: Cytosine, 1-beta-D-ribofuranosyl-
Synon: METB N: Cytosine, 1-beta-ribofuranosyl-
Synon: METB N: Cytosine-1-beta-D-ribofuranoside
Synon: METB N: Zytidin
Synon: METB KEGG: C00475
Synon: METB MAPMAN: Cytidine
Synon: METB InChI: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4?,6?,7?,8-/m1/s1
Synon: METB InChIKey: UHDGCWIWMRVCDJ-PJYQUQDBSA-N
Synon: METB CLASS: Nucleoside
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7996d145-30b7-424c-a0d0-ee6028d8ce32.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H45N3O5Si4
MW: 531,942
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2357
Num Peaks: 294
 70 56; 71 45; 72 142; 76 38; 77 41; 
 78 9; 79 39; 80 20; 81 31; 82 14; 
 83 17; 84 35; 85 42; 86 40; 87 25; 
 88 13; 89 52; 90 6; 91 8; 92 4; 
 93 27; 94 15; 95 41; 96 14; 97 36; 
 98 144; 99 86; 100 295; 101 113; 102 43; 
 103 256; 104 37; 105 24; 106 4; 107 4; 
 108 4; 109 11; 110 13; 111 35; 112 27; 
 113 52; 114 26; 115 55; 116 52; 117 93; 
 118 15; 119 25; 120 7; 121 7; 122 37; 
 123 14; 124 23; 125 77; 126 23; 127 34; 
 128 13; 129 185; 130 47; 131 76; 132 34; 
 133 152; 134 24; 135 24; 136 9; 137 10; 
 138 12; 139 21; 140 48; 141 53; 142 34; 
 143 101; 144 21; 145 32; 146 17; 150 19; 
 151 25; 152 61; 153 40; 154 18; 155 18; 
 156 19; 157 34; 158 12; 159 9; 160 4; 
 161 3; 162 2; 163 8; 164 4; 165 7; 
 166 49; 167 141; 168 383; 169 189; 170 88; 
 171 34; 172 15; 173 8; 174 10; 175 10; 
 176 3; 177 11; 178 4; 179 9; 180 9; 
 181 14; 182 85; 183 28; 184 279; 185 46; 
 186 16; 187 6; 188 5; 189 22; 190 6; 
 191 32; 192 7; 193 12; 194 16; 195 193; 
 196 53; 197 20; 198 7; 199 6; 200 2; 
 201 6; 202 4; 203 12; 204 12; 205 6; 
 206 6; 207 21; 208 24; 209 11; 210 11; 
 211 11; 212 21; 213 7; 214 6; 215 49; 
 216 13; 217 579; 218 133; 219 73; 220 14; 
 221 7; 222 7; 223 1000; 224 178; 225 58; 
 226 19; 227 7; 228 5; 229 9; 230 48; 
 231 17; 232 7; 233 2; 234 3; 235 1; 
 236 2; 237 2; 238 12; 239 16; 240 193; 
 241 55; 242 28; 243 231; 244 48; 245 473; 
 246 101; 247 43; 248 9; 249 2; 250 4; 
 251 1; 252 5; 253 4; 254 62; 255 32; 
 256 200; 257 69; 258 109; 259 38; 260 14; 
 261 5; 262 6; 263 2; 264 1; 266 5; 
 267 4; 268 7; 269 4; 270 7; 271 2; 
 272 1; 273 0; 275 1; 276 1; 277 1; 
 278 3; 279 1; 280 5; 282 15; 283 9; 
 284 49; 285 39; 286 15; 287 6; 288 1; 
 289 1; 290 0; 291 1; 292 1; 293 1; 
 294 1; 295 3; 296 4; 297 3; 298 24; 
 299 7; 300 3; 301 1; 303 0; 304 3; 
 305 1; 306 1; 307 4; 308 3; 309 18; 
 310 11; 311 4; 312 12; 313 63; 314 47; 
 315 17; 316 5; 317 1; 318 3; 319 2; 
 320 1; 321 1; 322 3; 323 1; 324 5; 
 325 2; 326 3; 327 3; 328 1; 331 1; 
 332 0; 333 3; 334 1; 336 1; 338 7; 
 339 1; 341 6; 347 1; 348 47; 349 17; 
 350 7; 351 8; 352 3; 353 1; 354 3; 
 358 1; 367 3; 370 6; 371 2; 372 1; 
 374 3; 384 0; 386 2; 397 1; 398 2; 
 399 1; 400 4; 401 0; 413 0; 426 3; 
 427 2; 428 4; 441 3; 442 2; 443 0; 
 514 0; 515 4; 516 26; 517 15; 518 6; 
 519 2; 520 0; 531 1; 532 0; 

Name: M000772_A272006-101-xxx_NA_872226,81_PRED_MDN35_FAME_Cellobiose, D- (1MEOX) (8TMS) BP
Synon: MST N: Cellobiose, D- (1MEOX) (8TMS) BP
Synon: RI: 872226,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A272006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A272006-101-xxx_
Synon: MST SEL MASS: 204|361|169|480|319
Synon: METB: M000772_DL-_correct
Synon: METB N: 1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose
Synon: METB N: 1-beta-D-Glucopyranosyl-4-D-glucose
Synon: METB N: 4-O-beta-D-glucopyranosyl-beta-D-glucopyranose
Synon: METB N: 4-O-beta-D-Glucopyranosyl-D-glucose
Synon: METB N: 6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2,3,4-triol
Synon: METB N: beta-cellobiose
Synon: METB N: beta-D-glc-(1->4)-D-glc
Synon: METB N: beta-D-Glcp-1,4-D-Glc
Synon: METB N: beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
Synon: METB N: Cellobiose
Synon: METB N: CELLOBIOSE
Synon: METB N: D-()-Cellobiose
Synon: METB N: D-(+)-Cellobiose
Synon: METB N: Lactose
Synon: METB KEGG: C00185
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2
Synon: METB InChIKey: GUBGYTABKSRVRQ-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000772_alpha-, D-(+)-_preferred
Synon: METB N: 1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose
Synon: METB N: 1-beta-D-Glucopyranosyl-4-D-glucose
Synon: METB N: 4-O-beta-D-glucopyranosyl-beta-D-glucopyranose
Synon: METB N: 4-O-beta-D-Glucopyranosyl-D-glucose
Synon: METB N: 6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2,3,4-triol
Synon: METB N: beta-cellobiose
Synon: METB N: beta-D-glc-(1->4)-D-glc
Synon: METB N: beta-D-Glcp-1,4-D-Glc
Synon: METB N: beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
Synon: METB N: Cellobiose
Synon: METB N: CELLOBIOSE
Synon: METB N: D-()-Cellobiose
Synon: METB N: D-(+)-Cellobiose
Synon: METB N: Lactose
Synon: METB CAS: 528-50-7
Synon: METB KEGG: C00185
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1
Synon: METB InChIKey: GUBGYTABKSRVRQ-QRZGKKJRSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a2bb5687-45c6-4aaa-b791-9f319610e7f1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2358
Num Peaks: 304
 70 7; 71 9; 76 13; 77 13; 78 2; 
 79 4; 81 24; 82 4; 83 8; 84 6; 
 85 12; 86 6; 87 11; 88 8; 89 133; 
 90 11; 91 7; 92 1; 93 1; 94 2; 
 95 3; 96 2; 97 21; 98 3; 99 12; 
 100 29; 101 43; 102 19; 103 413; 104 40; 
 105 36; 106 5; 107 2; 108 1; 109 9; 
 110 3; 111 10; 112 3; 113 18; 114 9; 
 115 16; 116 24; 117 219; 118 24; 119 19; 
 120 2; 121 1; 123 1; 124 1; 125 3; 
 126 4; 127 12; 128 6; 129 240; 130 37; 
 131 57; 132 10; 133 112; 134 15; 135 10; 
 136 2; 137 1; 138 2; 139 4; 140 3; 
 141 10; 142 11; 143 66; 144 11; 145 21; 
 146 4; 150 8; 151 5; 152 2; 153 7; 
 154 4; 155 28; 156 7; 157 49; 158 9; 
 159 13; 160 86; 161 20; 162 6; 163 23; 
 164 4; 165 2; 166 1; 167 3; 168 4; 
 169 143; 170 23; 171 15; 172 10; 173 17; 
 174 6; 175 9; 176 2; 177 11; 178 5; 
 179 2; 180 3; 181 3; 182 2; 183 8; 
 184 3; 185 5; 186 8; 187 6; 188 3; 
 189 80; 190 19; 191 124; 192 22; 193 12; 
 194 2; 195 2; 196 5; 197 2; 198 3; 
 199 6; 200 3; 201 11; 202 7; 203 30; 
 204 1000; 205 350; 206 122; 207 35; 208 6; 
 209 3; 210 5; 211 2; 212 1; 213 2; 
 214 3; 215 12; 216 7; 217 398; 218 102; 
 219 46; 220 10; 221 21; 222 5; 223 4; 
 226 1; 227 5; 228 4; 229 35; 230 21; 
 231 41; 232 13; 233 32; 234 8; 235 12; 
 236 2; 237 1; 239 1; 240 3; 241 8; 
 242 7; 243 76; 244 23; 245 22; 246 11; 
 247 17; 248 4; 249 3; 250 1; 251 1; 
 252 1; 254 1; 255 4; 256 4; 257 8; 
 258 4; 259 17; 260 5; 261 3; 262 3; 
 263 3; 264 1; 265 5; 266 2; 267 2; 
 268 12; 269 6; 270 6; 271 83; 272 20; 
 273 22; 274 6; 275 6; 276 3; 277 3; 
 278 2; 279 2; 281 4; 284 1; 286 4; 
 287 4; 288 2; 289 4; 290 2; 291 10; 
 292 3; 293 3; 294 1; 300 23; 301 6; 
 302 3; 303 2; 304 4; 305 25; 306 10; 
 307 10; 308 3; 309 1; 315 1; 316 1; 
 317 6; 318 6; 319 79; 320 25; 321 12; 
 322 3; 323 1; 327 2; 328 2; 329 1; 
 330 2; 331 31; 332 19; 333 11; 334 4; 
 335 2; 337 1; 341 2; 342 2; 343 2; 
 344 2; 345 6; 346 3; 347 5; 348 2; 
 349 2; 350 1; 355 4; 357 5; 358 6; 
 359 13; 360 16; 361 491; 362 165; 363 84; 
 364 18; 365 5; 366 1; 370 1; 373 2; 
 374 3; 376 5; 379 1; 380 1; 386 1; 
 387 1; 388 1; 389 1; 390 16; 391 5; 
 392 4; 401 1; 403 1; 405 1; 421 1; 
 422 2; 423 1; 429 2; 433 1; 434 1; 
 435 3; 436 1; 437 1; 448 1; 449 2; 
 450 3; 451 10; 452 4; 453 2; 463 2; 
 478 1; 480 4; 481 1; 508 1; 539 8; 
 540 4; 541 3; 542 1; 550 3; 551 1; 
 554 2; 566 1; 598 8; 599 4; 

Name: M000785_A272007-101-xxx_NA_939711,88_PRED_MDN35_FAME_Laminaribiose (1MEOX) (8TMS) MP
Synon: MST N: Laminaribiose (1MEOX) (8TMS) MP
Synon: RI: 939711,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A272007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A272007-101-xxx_
Synon: MST SEL MASS: 204|361|169|480|319
Synon: METB: M000785_DL-_correct
Synon: METB N: 1-beta-D-Glucopyranosyl-3-D-glucose
Synon: METB N: beta-D-Glcp-1,3-D-Glc
Synon: METB N: Laminaribiose
Synon: METB N: Laminaribiose (mixed anomers)
Synon: METB N: Laminaribiose mixed anomers
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2
Synon: METB InChIKey: YGEHCIVVZVBCLE-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000785_D-_preferred
Synon: METB N: 1-beta-D-Glucopyranosyl-3-D-glucose
Synon: METB N: beta-D-Glcp-1,3-D-Glc
Synon: METB N: Laminaribiose
Synon: METB N: Laminaribiose (mixed anomers)
Synon: METB N: Laminaribiose mixed anomers
Synon: METB CAS: 34980-39-7
Synon: METB KEGG: C02048
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9+,10-,11-,12+/m1/s1
Synon: METB InChIKey: YGEHCIVVZVBCLE-CRLSIFLLSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/35238db5-0d57-4eb5-ae2a-b821d4cd5ceb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2359
Num Peaks: 297
 70 9; 71 12; 72 41; 76 18; 77 16; 
 79 5; 80 6; 81 37; 82 68; 83 16; 
 84 9; 85 17; 86 11; 87 18; 88 11; 
 89 175; 90 14; 91 9; 97 12; 98 5; 
 99 18; 100 24; 101 68; 102 19; 103 630; 
 104 60; 105 128; 106 12; 107 8; 109 16; 
 110 6; 111 15; 112 12; 113 28; 114 22; 
 115 23; 116 33; 117 303; 118 31; 119 25; 
 125 5; 126 6; 127 16; 128 17; 129 345; 
 130 54; 131 82; 132 19; 133 181; 134 23; 
 135 15; 138 4; 139 7; 140 6; 141 12; 
 142 17; 143 81; 144 13; 145 39; 146 7; 
 150 11; 151 7; 152 4; 153 12; 154 7; 
 155 51; 156 16; 157 57; 158 16; 159 13; 
 160 331; 161 69; 162 19; 163 25; 164 4; 
 165 3; 166 2; 167 4; 168 8; 169 220; 
 170 38; 171 19; 172 8; 173 16; 174 12; 
 175 16; 176 3; 177 13; 178 3; 180 4; 
 181 5; 182 3; 183 10; 184 4; 185 4; 
 186 32; 187 10; 188 5; 189 87; 190 22; 
 191 152; 192 26; 193 13; 194 2; 195 2; 
 196 3; 197 3; 198 4; 199 5; 200 4; 
 201 16; 202 11; 203 24; 204 1000; 205 377; 
 206 122; 207 36; 208 7; 209 2; 210 7; 
 211 2; 212 2; 213 2; 214 6; 215 16; 
 216 13; 217 500; 218 120; 219 52; 220 10; 
 221 26; 222 6; 223 4; 227 8; 228 10; 
 229 29; 230 19; 231 27; 232 10; 233 17; 
 234 7; 235 3; 238 1; 239 2; 240 5; 
 241 13; 242 10; 243 114; 244 105; 245 45; 
 246 20; 247 11; 248 3; 249 2; 254 3; 
 255 4; 256 8; 257 12; 258 4; 259 13; 
 260 7; 261 4; 262 3; 263 3; 265 5; 
 266 2; 267 2; 268 4; 269 14; 270 10; 
 271 119; 272 29; 273 16; 274 13; 275 4; 
 276 4; 277 7; 278 4; 279 3; 281 1; 
 286 3; 287 2; 288 3; 289 3; 290 2; 
 291 20; 292 7; 293 4; 294 1; 295 1; 
 298 1; 299 1; 300 27; 301 7; 302 4; 
 303 3; 304 4; 305 26; 306 10; 307 25; 
 308 8; 309 3; 314 1; 315 1; 316 3; 
 317 9; 318 8; 319 90; 320 30; 321 14; 
 322 3; 327 1; 328 1; 329 1; 330 3; 
 331 35; 332 16; 333 10; 334 4; 335 2; 
 336 1; 341 1; 342 1; 343 2; 344 3; 
 345 7; 346 5; 347 3; 348 2; 349 2; 
 350 1; 351 1; 352 1; 353 1; 354 2; 
 355 6; 356 4; 357 5; 358 10; 359 12; 
 360 17; 361 798; 362 265; 363 129; 364 29; 
 365 11; 366 3; 367 1; 373 1; 374 2; 
 375 1; 376 7; 377 3; 378 2; 379 2; 
 380 1; 381 1; 388 1; 389 3; 390 16; 
 391 5; 392 3; 393 2; 406 1; 407 1; 
 429 2; 431 1; 432 1; 433 1; 434 1; 
 435 3; 436 2; 437 1; 448 2; 449 2; 
 450 5; 451 15; 452 7; 453 2; 464 2; 
 465 1; 467 1; 476 1; 479 1; 480 16; 
 481 7; 482 5; 483 1; 503 1; 508 3; 
 509 1; 510 1; 539 5; 540 3; 541 1; 
 550 1; 598 1; 

Name: M000781_A272008-101-xxx_NA_988198,88_TRUE_MDN35_FAME_Testosterone (1MEOX) (1TMS) MP
Synon: MST N: Testosterone (1MEOX) (1TMS) MP
Synon: RI: 988198,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A272008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A272008-101-xxx_
Synon: MST SEL MASS: 389|125|374|153|358
Synon: METB: M000781_NA_preferred
Synon: METB N: (8alpha,10alpha,13alpha,14beta,17alpha)-17-hydroxyandrost-4-en-3-one
Synon: METB N: 17beta-hydroxy-4-androsten-3-one
Synon: METB N: 17beta-hydroxyandrost-4-en-3-one
Synon: METB N: 4-androsten-17beta-ol-3-one
Synon: METB N: Androderm
Synon: METB N: Androst-4-en-3-one, 17-hydroxy-, (17-beta)-
Synon: METB N: Testosteron
Synon: METB N: testosterona
Synon: METB N: testosterone
Synon: METB N: Testosterone
Synon: METB N: testosteronum
Synon: METB CAS: 58-22-0
Synon: METB KEGG: C00535
Synon: METB InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
Synon: METB InChIKey: MUMGGOZAMZWBJJ-DYKIIFRCSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9fc1cab3-8dd1-46c0-b9db-2c1e1bacd175.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H39NO2Si
MW: 389,648
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2360
Num Peaks: 315
 70 90; 71 57; 72 69; 76 98; 77 597; 
 78 163; 79 814; 80 190; 81 392; 82 110; 
 83 51; 84 24; 85 74; 86 20; 87 36; 
 88 9; 89 70; 90 27; 91 1000; 92 206; 
 93 608; 94 188; 95 252; 96 80; 97 32; 
 98 15; 99 58; 100 16; 101 152; 102 35; 
 103 145; 104 162; 105 602; 106 202; 107 277; 
 108 155; 109 111; 110 81; 111 31; 112 83; 
 113 33; 114 10; 115 285; 116 120; 117 292; 
 118 172; 119 326; 120 212; 121 165; 122 160; 
 123 77; 124 57; 125 997; 126 240; 127 61; 
 128 110; 129 678; 130 207; 131 337; 132 145; 
 133 191; 134 113; 135 68; 136 123; 137 596; 
 138 245; 139 159; 140 69; 141 80; 142 66; 
 143 187; 144 122; 145 287; 146 142; 150 53; 
 151 468; 152 214; 153 912; 154 162; 155 110; 
 156 66; 157 148; 158 94; 159 128; 160 80; 
 161 68; 162 45; 163 19; 164 25; 165 46; 
 166 72; 167 46; 168 33; 169 122; 170 61; 
 171 76; 172 98; 173 106; 174 89; 175 26; 
 176 29; 177 20; 178 56; 179 24; 180 19; 
 181 49; 182 54; 183 72; 184 48; 185 60; 
 186 47; 187 49; 188 71; 189 18; 190 19; 
 191 11; 192 11; 193 18; 194 15; 195 82; 
 196 40; 197 49; 198 45; 199 41; 200 27; 
 201 15; 202 10; 203 6; 204 12; 205 18; 
 206 19; 207 22; 208 13; 209 57; 210 39; 
 211 69; 212 44; 213 32; 214 33; 215 10; 
 216 5; 217 4; 218 9; 219 6; 220 4; 
 221 14; 222 12; 223 37; 224 37; 225 51; 
 226 56; 227 62; 228 27; 229 13; 230 8; 
 231 4; 232 3; 233 3; 234 3; 235 22; 
 236 12; 237 33; 238 26; 239 23; 240 27; 
 241 14; 242 35; 243 11; 244 7; 245 5; 
 246 2; 247 2; 248 1; 249 7; 250 7; 
 251 72; 252 85; 253 52; 254 14; 255 3; 
 256 5; 257 4; 258 27; 259 8; 260 7; 
 261 2; 262 1; 263 3; 264 2; 265 2; 
 266 16; 267 28; 268 233; 269 57; 270 15; 
 271 8; 272 5; 273 7; 274 3; 275 2; 
 276 1; 277 1; 278 11; 279 3; 280 1; 
 282 1; 283 2; 284 50; 285 13; 286 4; 
 287 3; 288 2; 289 2; 290 3; 291 1; 
 292 0; 293 0; 297 0; 298 18; 299 25; 
 300 11; 301 5; 302 3; 303 2; 304 1; 
 305 1; 306 1; 307 1; 308 0; 309 0; 
 311 0; 313 0; 314 2; 315 3; 316 4; 
 317 3; 318 1; 319 1; 320 1; 321 1; 
 322 1; 323 0; 325 1; 326 1; 327 1; 
 328 1; 329 2; 330 3; 331 1; 332 1; 
 333 0; 334 0; 335 1; 336 0; 337 1; 
 339 1; 340 1; 341 5; 342 12; 343 12; 
 344 6; 345 2; 346 1; 348 0; 349 0; 
 350 0; 351 0; 352 0; 353 0; 354 0; 
 355 1; 356 8; 357 16; 358 93; 359 45; 
 360 16; 361 6; 362 2; 363 1; 364 0; 
 365 0; 372 0; 373 1; 374 32; 375 13; 
 376 4; 377 1; 378 1; 379 0; 380 1; 
 381 0; 382 0; 383 0; 384 0; 386 0; 
 387 0; 388 13; 389 329; 390 120; 391 33; 
 392 6; 393 1; 394 0; 395 0; 396 0; 
 397 0; 398 0; 399 0; 400 0; 401 0; 
 415 0; 416 0; 432 0; 433 0; 435 0; 

Name: M000000_A272010-101-xxx_NA_941296,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 941296,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A272010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A272010-101-xxx_
Synon: MST SEL MASS: 217|361|243|271|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d84db2c4-c99c-4771-a5bb-079ad35b5dae.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2361
Num Peaks: 33
 77 144; 79 522; 100 144; 103 665; 117 431; 
 129 522; 131 239; 133 287; 143 144; 155 144; 
 156 96; 169 335; 189 191; 191 287; 204 665; 
 205 239; 207 96; 217 761; 218 191; 219 96; 
 221 96; 229 96; 231 96; 243 191; 244 96; 
 271 239; 273 96; 299 96; 319 144; 331 96; 
 361 1000; 362 287; 363 191; 

Name: M000000_A272011-101-xxx_NA_934513,75_PRED_MDN35_FAME_NA272011
Synon: MST N: NA272011
Synon: RI: 934513,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A272011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A272011-101-xxx_
Synon: MST SEL MASS: 204|217|361|407|191
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dea83233-7279-43ec-90a3-1724fff258ed.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2362
Num Peaks: 41
 76 27; 85 38; 101 57; 103 216; 104 19; 
 116 33; 117 77; 129 240; 131 49; 133 62; 
 143 46; 157 27; 163 19; 169 59; 189 49; 
 191 106; 193 9; 204 1000; 205 192; 206 82; 
 207 32; 215 20; 217 224; 218 55; 219 14; 
 220 7; 230 15; 231 20; 243 55; 244 10; 
 259 15; 271 21; 289 38; 305 15; 319 25; 
 331 10; 333 7; 361 78; 362 22; 363 15; 
 407 30; 

Name: M000000_A272013-101-xxx_NA_942135,38_PRED_MDN35_FAME_2-Monooleoylglycerol_2TMS
Synon: MST N: 2-Monooleoylglycerol_2TMS
Synon: RI: 942135,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A272013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A272013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/902c7256-9bf1-4608-ae72-979cb8a8a780.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2363
Num Peaks: 213
 70 44; 71 33; 76 24; 77 30; 78 5; 
 79 37; 80 14; 81 92; 82 34; 83 106; 
 84 27; 85 29; 86 5; 87 14; 88 7; 
 89 54; 90 6; 91 14; 92 3; 93 25; 
 94 10; 95 80; 96 34; 97 68; 98 35; 
 99 19; 100 1; 101 152; 103 1000; 104 93; 
 105 53; 106 5; 107 14; 108 6; 109 35; 
 110 15; 111 23; 112 8; 113 25; 114 3; 
 115 36; 116 26; 117 67; 118 12; 119 14; 
 120 2; 121 22; 122 4; 123 16; 124 7; 
 125 8; 126 3; 127 3; 129 738; 130 107; 
 131 143; 132 23; 133 81; 134 15; 135 25; 
 136 5; 137 8; 138 5; 139 4; 141 3; 
 142 1; 143 10; 144 3; 145 37; 146 14; 
 150 11; 151 13; 152 6; 153 5; 154 1; 
 155 3; 157 6; 159 12; 160 3; 161 5; 
 162 3; 163 24; 164 5; 165 8; 166 4; 
 167 2; 168 1; 169 2; 171 11; 172 2; 
 173 7; 174 7; 175 22; 176 5; 177 13; 
 178 3; 179 3; 180 2; 181 1; 183 2; 
 185 9; 186 1; 187 1; 188 9; 189 23; 
 190 6; 191 76; 192 15; 193 8; 194 1; 
 197 1; 199 5; 201 86; 202 15; 203 129; 
 204 24; 205 18; 206 3; 207 4; 208 1; 
 209 1; 211 1; 213 2; 214 1; 215 10; 
 216 2; 217 88; 218 241; 219 115; 220 37; 
 221 23; 222 6; 223 2; 227 5; 228 1; 
 229 3; 230 1; 235 1; 237 9; 238 2; 
 239 1; 241 4; 242 1; 243 8; 244 8; 
 245 2; 246 13; 247 7; 248 1; 249 1; 
 253 1; 255 5; 256 1; 257 54; 258 11; 
 259 3; 262 1; 264 9; 265 34; 266 5; 
 267 1; 269 2; 271 5; 272 1; 275 1; 
 281 1; 283 2; 285 3; 286 4; 287 1; 
 297 3; 299 2; 300 4; 301 1; 307 1; 
 309 1; 311 4; 312 1; 313 6; 314 12; 
 315 3; 317 1; 325 2; 326 1; 327 1; 
 328 2; 337 1; 339 58; 340 15; 341 4; 
 342 1; 353 4; 354 1; 355 2; 367 9; 
 368 4; 369 1; 381 1; 397 7; 398 2; 
 410 35; 411 9; 412 3; 413 2; 414 1; 
 427 3; 429 9; 430 3; 431 1; 485 11; 
 487 3; 488 1; 501 1; 

Name: M000287_A273001-101-xxx_NA_947505,19_TRUE_MDN35_FAME_Adenosine, alpha- (4TMS) MP
Synon: MST N: Adenosine, alpha- (4TMS) MP
Synon: RI: 947505,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A273001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A273001-101-xxx_
Synon: MST SEL MASS: 322|465|540|236|555
Synon: METB: M000287_DL-_correct
Synon: METB N: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Synon: METB N: 6-Amino-9-beta-D-ribofuranosyl-9H-purine
Synon: METB N: 9-beta-D-Ribofuranosidoadenine
Synon: METB N: 9-beta-D-ribofuranosyl-9H-purin-6-amine
Synon: METB N: 9-beta-D-Ribofuranosyladenine
Synon: METB N: Adenine Deoxyribonucleoside
Synon: METB N: Adenine riboside
Synon: METB N: Adenine, 9-beta-ribofuranosyl-
Synon: METB N: Adenine-9-b-D-ribofuranoside
Synon: METB N: Adenocard
Synon: METB N: Adenocor
Synon: METB N: Adenoscan
Synon: METB N: Adenosin
Synon: METB N: adenosine
Synon: METB N: Adenosine
Synon: METB N: Adenosine free base
Synon: METB N: Adenyldeoxyriboside
Synon: METB N: Ade-Rib
Synon: METB N: Ado
Synon: METB N: beta-D-Adenosine
Synon: METB N: Deoxyadenosine
Synon: METB N: Desoxyadenosine
Synon: METB KEGG: C00212
Synon: METB MAPMAN: adenosine
Synon: METB InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)
Synon: METB InChIKey: OIRDTQYFTABQOQ-UHFFFAOYSA-N
Synon: METB CLASS: Nucleoside
Synon: METB: M000287_D-_preferred
Synon: METB N: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Synon: METB N: 6-Amino-9-beta-D-ribofuranosyl-9H-purine
Synon: METB N: 9-beta-D-Ribofuranosidoadenine
Synon: METB N: 9-beta-D-ribofuranosyl-9H-purin-6-amine
Synon: METB N: 9-beta-D-Ribofuranosyladenine
Synon: METB N: Adenine Deoxyribonucleoside
Synon: METB N: Adenine riboside
Synon: METB N: Adenine, 9-beta-ribofuranosyl-
Synon: METB N: Adenine-9-b-D-ribofuranoside
Synon: METB N: Adenocard
Synon: METB N: Adenocor
Synon: METB N: Adenoscan
Synon: METB N: Adenosin
Synon: METB N: adenosine
Synon: METB N: Adenosine
Synon: METB N: Adenosine free base
Synon: METB N: Adenyldeoxyriboside
Synon: METB N: Ade-Rib
Synon: METB N: Ado
Synon: METB N: beta-D-Adenosine
Synon: METB N: Deoxyadenosine
Synon: METB N: Desoxyadenosine
Synon: METB CAS: 58-61-7
Synon: METB KEGG: C00212
Synon: METB MAPMAN: adenosine
Synon: METB InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
Synon: METB InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
Synon: METB CLASS: Nucleoside
Synon: METB: M000287_L-_rare
Synon: METB N: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Synon: METB N: 6-Amino-9-beta-D-ribofuranosyl-9H-purine
Synon: METB N: 9-beta-D-Ribofuranosidoadenine
Synon: METB N: 9-beta-D-ribofuranosyl-9H-purin-6-amine
Synon: METB N: 9-beta-D-Ribofuranosyladenine
Synon: METB N: Adenine Deoxyribonucleoside
Synon: METB N: Adenine riboside
Synon: METB N: Adenine, 9-beta-ribofuranosyl-
Synon: METB N: Adenine-9-b-D-ribofuranoside
Synon: METB N: Adenocard
Synon: METB N: Adenocor
Synon: METB N: Adenoscan
Synon: METB N: Adenosin
Synon: METB N: adenosine
Synon: METB N: Adenosine
Synon: METB N: Adenosine free base
Synon: METB N: Adenyldeoxyriboside
Synon: METB N: Ade-Rib
Synon: METB N: Ado
Synon: METB N: beta-D-Adenosine
Synon: METB N: Deoxyadenosine
Synon: METB N: Desoxyadenosine
Synon: METB KEGG: C00212
Synon: METB MAPMAN: adenosine
Synon: METB InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m0/s1
Synon: METB InChIKey: OIRDTQYFTABQOQ-DEGSGYPDSA-N
Synon: METB CLASS: Nucleoside
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aa25aa27-ea97-4834-bb9e-5510415d99fc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H45N5O4Si4
MW: 555,967
CAS#: NA
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2365
Num Peaks: 207
 70 41; 71 34; 72 129; 76 36; 77 30; 
 81 29; 82 11; 83 27; 84 134; 85 109; 
 86 35; 87 31; 88 22; 89 76; 90 10; 
 91 8; 95 24; 96 17; 97 48; 98 26; 
 99 107; 100 46; 101 133; 102 32; 103 757; 
 104 78; 105 46; 106 10; 108 15; 109 28; 
 110 25; 111 110; 112 23; 113 59; 114 18; 
 115 189; 116 88; 117 178; 118 25; 119 48; 
 121 10; 123 25; 124 17; 125 21; 126 25; 
 127 41; 128 14; 129 262; 130 49; 131 119; 
 132 33; 133 225; 134 36; 135 46; 136 18; 
 137 29; 138 47; 139 16; 140 16; 141 38; 
 142 39; 143 135; 144 33; 145 71; 146 24; 
 150 30; 151 30; 152 18; 153 44; 154 10; 
 155 18; 156 14; 157 66; 158 20; 159 17; 
 161 14; 162 31; 163 18; 164 51; 165 177; 
 166 43; 167 17; 168 14; 169 234; 170 40; 
 171 37; 172 10; 173 13; 175 18; 176 46; 
 177 33; 178 19; 179 28; 180 43; 181 20; 
 182 10; 189 118; 190 41; 191 81; 192 670; 
 193 116; 194 35; 203 16; 204 57; 205 41; 
 206 203; 207 141; 208 272; 209 52; 210 14; 
 215 35; 216 27; 217 590; 218 148; 219 89; 
 220 45; 221 25; 222 12; 223 11; 229 20; 
 230 833; 231 204; 232 104; 233 27; 234 55; 
 235 24; 236 1000; 237 182; 238 52; 239 13; 
 243 316; 244 81; 245 710; 246 166; 247 79; 
 248 27; 249 19; 250 14; 257 23; 258 91; 
 259 156; 260 46; 261 21; 262 18; 263 17; 
 264 157; 265 51; 266 49; 267 11; 277 9; 
 278 69; 279 105; 280 172; 281 49; 282 17; 
 290 11; 291 9; 292 20; 293 21; 294 14; 
 305 13; 306 168; 307 49; 308 31; 309 11; 
 319 8; 320 35; 321 36; 322 507; 323 151; 
 324 55; 333 19; 334 293; 335 88; 336 43; 
 337 45; 338 18; 339 8; 346 9; 347 10; 
 348 55; 349 19; 350 11; 360 19; 362 50; 
 363 14; 375 23; 376 53; 377 18; 378 12; 
 394 22; 395 11; 436 15; 450 90; 451 65; 
 452 35; 453 15; 465 280; 466 133; 467 94; 
 540 116; 541 63; 542 31; 543 10; 555 44; 
 556 23; 557 12; 

Name: M000000_A273002-101-xxx_NA_943675_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 943675
Synon: RI MDN35 FAME: PRED
Synon: MST: A273002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A273002-101-xxx_
Synon: MST SEL MASS: 160|361|204|319|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/87894527-f4ad-45ec-a357-cb17de8a6edf.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2366
Num Peaks: 73
 70 11; 72 41; 82 64; 83 15; 85 19; 
 86 19; 87 15; 88 15; 89 180; 90 11; 
 100 26; 101 71; 102 19; 103 421; 104 34; 
 105 120; 106 11; 113 19; 114 23; 115 19; 
 116 30; 117 289; 118 34; 119 19; 128 15; 
 130 38; 131 53; 132 11; 133 165; 140 11; 
 141 15; 143 56; 156 15; 160 320; 161 75; 
 162 19; 163 19; 169 139; 170 26; 175 11; 
 186 38; 187 11; 189 86; 190 11; 203 23; 
 204 1000; 205 417; 206 124; 207 41; 215 15; 
 216 23; 218 64; 221 19; 222 11; 229 26; 
 230 11; 243 71; 244 132; 245 45; 269 19; 
 270 11; 271 68; 272 15; 307 23; 318 15; 
 319 86; 320 34; 360 75; 361 632; 362 226; 
 363 98; 390 11; 451 15; 

Name: M000000_A273003-101-xxx_NA_941313,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 941313,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A273003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A273003-101-xxx_
Synon: MST SEL MASS: 160|361|204|319|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e1db905a-e677-448d-988a-1657f3efab14.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2367
Num Peaks: 219
 70 7; 71 7; 72 41; 76 11; 80 4; 
 81 37; 82 71; 83 11; 84 7; 85 11; 
 86 11; 87 19; 88 11; 89 176; 90 15; 
 91 7; 92 4; 94 4; 95 4; 96 4; 
 97 15; 98 4; 99 15; 100 26; 101 64; 
 102 19; 103 629; 104 60; 105 127; 106 11; 
 107 4; 109 15; 110 4; 111 11; 112 11; 
 113 26; 114 22; 115 19; 116 30; 117 352; 
 118 34; 119 26; 125 4; 126 4; 127 15; 
 128 15; 129 363; 130 52; 131 90; 132 19; 
 133 202; 134 26; 135 19; 138 4; 139 7; 
 140 7; 141 11; 142 19; 143 90; 144 15; 
 145 41; 146 7; 150 11; 151 7; 152 4; 
 153 11; 154 7; 155 52; 156 15; 157 56; 
 158 15; 159 15; 160 330; 161 67; 162 15; 
 163 26; 164 4; 165 4; 167 4; 168 7; 
 169 202; 170 34; 171 19; 172 7; 173 19; 
 174 11; 175 15; 176 4; 177 15; 178 4; 
 181 4; 182 4; 183 11; 184 4; 185 4; 
 186 30; 187 11; 188 4; 189 101; 190 22; 
 191 169; 192 30; 196 4; 197 4; 198 4; 
 199 7; 200 4; 201 11; 202 7; 203 26; 
 204 1000; 205 412; 206 127; 207 41; 208 7; 
 210 7; 212 4; 214 4; 215 15; 216 15; 
 217 498; 218 124; 219 52; 220 11; 221 26; 
 222 7; 223 4; 227 7; 228 11; 229 26; 
 230 19; 231 26; 232 11; 233 15; 234 7; 
 235 4; 239 4; 240 4; 241 11; 242 7; 
 243 90; 244 97; 245 37; 246 19; 247 7; 
 248 4; 249 4; 254 4; 255 4; 256 7; 
 257 11; 258 4; 259 11; 260 7; 261 4; 
 262 4; 263 4; 265 4; 268 4; 269 11; 
 270 7; 271 86; 272 22; 273 11; 274 7; 
 275 4; 276 4; 277 4; 278 4; 291 15; 
 292 7; 293 4; 300 22; 301 4; 302 4; 
 304 4; 305 19; 306 7; 307 19; 308 7; 
 309 4; 317 7; 318 7; 319 82; 320 30; 
 321 15; 322 4; 330 4; 331 22; 332 15; 
 333 7; 334 4; 345 7; 346 4; 347 4; 
 358 4; 359 4; 360 30; 361 577; 362 228; 
 363 105; 364 22; 365 7; 376 4; 389 4; 
 390 11; 391 4; 392 4; 409 4; 450 4; 
 451 11; 452 7; 453 4; 480 11; 481 7; 
 482 4; 508 4; 539 4; 540 4; 

Name: M000000_A273004-101-xxx_NA_941522,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 941522,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A273004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A273004-101-xxx_
Synon: MST SEL MASS: 117|204|361|437|257
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/da859b7b-d6b2-420d-8e22-840a3fd4b240.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2368
Num Peaks: 174
 72 24; 76 12; 81 12; 87 10; 88 2; 
 89 28; 95 14; 99 4; 101 88; 102 14; 
 103 236; 104 22; 105 14; 109 8; 111 2; 
 113 10; 114 2; 115 14; 116 48; 117 792; 
 118 78; 119 34; 127 4; 129 258; 130 36; 
 131 102; 132 10; 133 98; 134 10; 135 8; 
 139 2; 141 10; 142 8; 143 100; 144 12; 
 145 12; 150 6; 151 6; 153 4; 155 18; 
 156 4; 157 22; 158 4; 159 8; 160 22; 
 161 20; 162 4; 163 14; 164 2; 165 2; 
 167 14; 168 2; 169 82; 170 14; 171 8; 
 173 10; 174 2; 177 6; 181 4; 183 4; 
 185 28; 186 6; 187 4; 189 66; 190 12; 
 191 96; 192 16; 193 8; 197 2; 198 2; 
 199 4; 201 4; 202 4; 203 26; 204 1000; 
 205 238; 206 90; 207 18; 208 2; 209 2; 
 210 4; 215 6; 216 4; 217 274; 218 84; 
 219 92; 220 18; 221 18; 222 4; 223 2; 
 225 2; 227 2; 229 10; 230 8; 231 50; 
 232 12; 233 8; 234 2; 239 2; 241 4; 
 242 4; 243 38; 244 14; 245 10; 246 2; 
 247 4; 248 2; 251 2; 255 4; 257 52; 
 258 14; 259 10; 260 2; 261 4; 262 2; 
 265 2; 271 30; 272 6; 273 4; 275 6; 
 277 18; 278 8; 279 4; 280 2; 283 6; 
 286 2; 291 12; 292 4; 293 2; 299 2; 
 300 4; 303 2; 305 18; 306 6; 307 8; 
 308 2; 317 4; 318 4; 319 22; 320 8; 
 321 12; 322 4; 323 2; 331 12; 332 6; 
 333 6; 334 2; 335 2; 345 2; 346 2; 
 347 8; 348 2; 359 4; 360 10; 361 184; 
 362 70; 363 32; 364 6; 365 2; 373 8; 
 374 4; 390 2; 417 2; 436 2; 437 20; 
 438 12; 439 6; 440 2; 451 4; 452 2; 
 453 2; 539 4; 540 2; 555 2; 

Name: M000810_A273005-101-xxx_NA_953757,56_TRUE_MDN35_FAME_Resveratrol, trans- (3TMS)
Synon: MST N: Resveratrol, trans- (3TMS)
Synon: RI: 953757,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A273005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A273005-101-xxx_
Synon: MST SEL MASS: 444|429|207|165|133
Synon: METB: M000810_E-_rare
Synon: METB N: (E)-5-(2-(4-hydroxyphenyl)ethenyl)-1,3-benzenediol
Synon: METB N: (E)-resveratrol
Synon: METB N: 3,4&#8242;,5-Trihydroxy-trans-stilbene
Synon: METB N: 3,4',5-stilbenetriol
Synon: METB N: 3,4',5-trihydroxystilbene
Synon: METB N: 3,4',5-trihydroxy-trans-stilbene
Synon: METB N: 3,5,4'-trihydroxystilbene
Synon: METB N: 5-[(1E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
Synon: METB N: 5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol
Synon: METB N: Resveratrol
Synon: METB N: RESVERATROL
Synon: METB N: Resveratrol, E-
Synon: METB N: Resveratrol;3,4,5-Trihydroxystilbene
Synon: METB N: Stilbene, 3,4',5-trihydroxy-
Synon: METB N: trans-resveratrol
Synon: METB CAS: 501-36-0
Synon: METB KEGG: C03582
Synon: METB InChI: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
Synon: METB InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Synon: METB CLASS: Stilbene
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0719c616-d916-439a-8185-ded69fa79f87.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H36O3Si3
MW: 444,787
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2369
Num Peaks: 419
 70 12; 71 14; 72 33; 76 37; 77 39; 
 78 6; 79 10; 80 1; 81 7; 82 5; 
 83 29; 84 7; 85 20; 86 8; 87 22; 
 88 10; 89 31; 90 6; 91 34; 92 6; 
 93 11; 94 5; 95 16; 96 5; 97 14; 
 98 6; 99 33; 100 7; 101 15; 102 11; 
 103 67; 104 13; 105 30; 106 6; 107 13; 
 108 3; 109 12; 110 4; 111 10; 112 3; 
 113 12; 114 7; 115 71; 116 16; 117 32; 
 118 9; 119 45; 120 12; 121 14; 122 6; 
 123 10; 124 6; 125 9; 126 15; 127 18; 
 128 22; 129 20; 130 6; 131 58; 132 18; 
 133 206; 134 31; 135 46; 136 9; 137 11; 
 138 5; 139 35; 140 14; 141 27; 142 9; 
 143 19; 144 4; 145 20; 146 8; 150 21; 
 151 38; 152 40; 153 23; 154 12; 155 17; 
 156 6; 157 11; 158 4; 159 12; 160 4; 
 161 18; 162 16; 163 50; 164 40; 165 151; 
 166 27; 167 21; 168 7; 169 19; 170 9; 
 171 17; 172 5; 173 9; 174 6; 175 24; 
 176 27; 177 32; 178 54; 179 91; 180 27; 
 181 24; 182 9; 183 15; 184 9; 185 24; 
 186 10; 187 13; 188 9; 189 56; 190 25; 
 191 46; 192 20; 193 32; 194 12; 195 23; 
 196 9; 197 12; 198 7; 199 20; 200 13; 
 201 12; 202 20; 203 27; 204 16; 205 28; 
 206 17; 207 131; 208 35; 209 26; 210 12; 
 211 14; 212 6; 213 9; 214 7; 215 10; 
 216 6; 217 15; 218 8; 219 29; 220 17; 
 221 29; 222 17; 223 38; 224 17; 225 16; 
 226 5; 227 8; 228 4; 229 10; 230 4; 
 231 8; 232 5; 233 22; 234 13; 235 29; 
 236 25; 237 32; 238 18; 239 23; 240 12; 
 241 11; 242 5; 243 10; 244 4; 245 8; 
 246 5; 247 15; 248 7; 249 22; 250 15; 
 251 32; 252 18; 253 31; 254 17; 255 15; 
 256 7; 257 8; 258 4; 259 11; 260 5; 
 261 10; 262 5; 263 20; 264 13; 265 28; 
 266 16; 267 35; 268 15; 269 15; 270 6; 
 271 7; 272 4; 273 9; 274 4; 275 5; 
 276 3; 277 13; 278 8; 279 22; 280 18; 
 281 18; 282 11; 283 14; 284 7; 285 6; 
 286 3; 287 4; 288 2; 289 3; 290 3; 
 291 7; 292 6; 293 18; 294 11; 295 14; 
 296 10; 297 15; 298 8; 299 8; 300 4; 
 301 4; 302 2; 303 3; 304 3; 305 5; 
 306 5; 307 23; 308 18; 309 20; 310 11; 
 311 16; 312 12; 313 13; 314 7; 315 5; 
 316 3; 317 3; 318 2; 319 3; 320 2; 
 321 8; 322 8; 323 45; 324 23; 325 17; 
 326 13; 327 15; 328 11; 329 6; 330 3; 
 331 2; 332 2; 333 2; 334 2; 335 3; 
 336 3; 337 10; 338 9; 339 50; 340 25; 
 341 59; 342 22; 343 21; 344 13; 345 6; 
 346 3; 347 2; 348 2; 349 2; 350 2; 
 351 4; 352 4; 353 13; 354 34; 355 69; 
 356 40; 357 15; 358 9; 359 3; 360 2; 
 361 1; 362 1; 363 1; 364 1; 365 2; 
 366 2; 367 4; 368 3; 369 6; 370 13; 
 371 36; 372 17; 373 9; 374 3; 375 1; 
 376 1; 377 1; 378 1; 379 2; 380 2; 
 381 3; 382 2; 383 2; 384 2; 385 2; 
 386 1; 387 1; 388 1; 389 1; 390 1; 
 391 1; 392 2; 393 2; 394 2; 395 3; 
 396 4; 397 4; 398 3; 399 3; 400 2; 
 401 2; 402 2; 403 2; 404 2; 405 1; 
 406 1; 407 2; 408 2; 409 2; 410 2; 
 411 5; 412 6; 413 6; 414 5; 415 3; 
 416 2; 417 2; 418 2; 419 1; 420 1; 
 421 1; 422 1; 423 1; 424 1; 425 1; 
 426 3; 427 12; 428 20; 429 69; 430 43; 
 431 19; 432 8; 433 3; 434 2; 435 2; 
 436 2; 437 3; 438 3; 439 4; 440 5; 
 441 12; 442 53; 443 262; 444 1000; 445 435; 
 446 194; 447 54; 448 14; 449 4; 450 1; 
 451 1; 452 1; 453 1; 454 1; 455 0; 
 456 0; 457 0; 458 0; 464 0; 465 0; 
 466 0; 467 0; 468 1; 469 1; 470 1; 
 471 1; 472 1; 473 0; 474 0; 475 0; 
 488 0; 489 0; 490 0; 491 0; 492 0; 
 493 0; 510 0; 511 0; 512 0; 513 0; 
 515 0; 532 0; 533 0; 551 0; 557 0; 
 559 0; 575 0; 576 0; 577 0; 578 0; 
 579 0; 580 0; 581 0; 597 0; 

Name: M000781_A273006-101-xxx_NA_994736,62_TRUE_MDN35_FAME_Testosterone (1MEOX) (1TMS) BP
Synon: MST N: Testosterone (1MEOX) (1TMS) BP
Synon: RI: 994736,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A273006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A273006-101-xxx_
Synon: MST SEL MASS: 389|125|374|153|358
Synon: METB: M000781_NA_preferred
Synon: METB N: (8alpha,10alpha,13alpha,14beta,17alpha)-17-hydroxyandrost-4-en-3-one
Synon: METB N: 17beta-hydroxy-4-androsten-3-one
Synon: METB N: 17beta-hydroxyandrost-4-en-3-one
Synon: METB N: 4-androsten-17beta-ol-3-one
Synon: METB N: Androderm
Synon: METB N: Androst-4-en-3-one, 17-hydroxy-, (17-beta)-
Synon: METB N: Testosteron
Synon: METB N: testosterona
Synon: METB N: testosterone
Synon: METB N: Testosterone
Synon: METB N: testosteronum
Synon: METB CAS: 58-22-0
Synon: METB KEGG: C00535
Synon: METB InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
Synon: METB InChIKey: MUMGGOZAMZWBJJ-DYKIIFRCSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1db545a7-3f5f-4a52-aee9-643d15dcc541.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H39NO2Si
MW: 389,648
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2370
Num Peaks: 387
 70 85; 71 78; 72 72; 76 97; 77 595; 
 78 161; 79 820; 80 184; 81 392; 82 114; 
 83 53; 84 26; 85 78; 86 17; 87 35; 
 88 9; 89 72; 90 28; 91 1000; 92 201; 
 93 613; 94 180; 95 257; 96 76; 97 32; 
 98 15; 99 57; 100 15; 101 152; 102 34; 
 103 143; 104 161; 105 579; 106 186; 107 265; 
 108 144; 109 112; 110 76; 111 30; 112 79; 
 113 32; 114 11; 115 282; 116 124; 117 284; 
 118 170; 119 320; 120 197; 121 159; 122 152; 
 123 76; 124 55; 125 964; 126 229; 127 58; 
 128 107; 129 662; 130 210; 131 301; 132 131; 
 133 177; 134 108; 135 65; 136 119; 137 581; 
 138 239; 139 154; 140 64; 141 77; 142 60; 
 143 175; 144 113; 145 259; 146 133; 150 49; 
 151 458; 152 201; 153 863; 154 155; 155 95; 
 156 68; 157 127; 158 83; 159 109; 160 65; 
 161 63; 162 43; 163 19; 164 24; 165 44; 
 166 67; 167 45; 168 34; 169 116; 170 64; 
 171 71; 172 86; 173 94; 174 74; 175 24; 
 176 28; 177 19; 178 51; 179 23; 180 18; 
 181 44; 182 51; 183 68; 184 50; 185 57; 
 186 42; 187 43; 188 66; 189 18; 190 17; 
 191 11; 192 9; 193 17; 194 15; 195 73; 
 196 38; 197 43; 198 41; 199 37; 200 26; 
 201 15; 202 10; 203 6; 204 11; 205 18; 
 206 18; 207 19; 208 13; 209 53; 210 41; 
 211 66; 212 43; 213 29; 214 32; 215 9; 
 216 5; 217 4; 218 7; 219 6; 220 6; 
 221 15; 222 12; 223 34; 224 37; 225 48; 
 226 53; 227 58; 228 25; 229 12; 230 8; 
 231 4; 232 3; 233 3; 234 3; 235 20; 
 236 12; 237 29; 238 25; 239 24; 240 25; 
 241 14; 242 33; 243 10; 244 6; 245 5; 
 246 2; 247 2; 248 1; 249 8; 250 6; 
 251 61; 252 80; 253 46; 254 13; 255 4; 
 256 5; 257 4; 258 27; 259 8; 260 7; 
 261 2; 262 1; 263 3; 264 2; 265 2; 
 266 23; 267 14; 268 214; 269 52; 270 14; 
 271 7; 272 4; 273 7; 274 3; 275 2; 
 276 1; 277 1; 278 10; 279 2; 280 1; 
 281 1; 282 1; 283 2; 284 52; 285 13; 
 286 4; 287 3; 288 2; 289 2; 290 3; 
 291 1; 292 1; 294 0; 296 0; 297 0; 
 298 9; 299 21; 300 9; 301 5; 302 2; 
 303 2; 304 1; 305 1; 306 1; 307 1; 
 308 0; 312 0; 313 1; 314 2; 315 3; 
 316 3; 317 2; 318 1; 319 1; 320 1; 
 321 1; 324 1; 325 1; 326 1; 327 1; 
 328 1; 329 2; 330 2; 331 1; 332 1; 
 333 1; 334 1; 335 1; 337 1; 338 1; 
 339 1; 340 1; 341 5; 342 11; 343 11; 
 344 4; 345 2; 346 1; 347 0; 348 0; 
 349 0; 350 0; 352 0; 353 0; 354 1; 
 355 1; 356 8; 357 14; 358 88; 359 42; 
 360 14; 361 6; 362 2; 363 0; 364 0; 
 365 0; 366 0; 367 0; 370 0; 371 0; 
 372 1; 373 1; 374 28; 375 12; 376 3; 
 377 1; 378 1; 379 1; 380 1; 381 0; 
 382 1; 385 0; 387 1; 388 11; 389 294; 
 390 108; 391 30; 392 5; 393 1; 394 0; 
 395 1; 396 0; 398 0; 399 0; 400 0; 
 409 0; 411 0; 412 0; 413 0; 414 0; 
 416 0; 417 0; 418 0; 421 0; 427 0; 
 429 0; 431 0; 432 0; 433 0; 446 0; 
 448 0; 449 0; 450 0; 451 0; 452 0; 
 457 0; 463 0; 464 0; 465 0; 466 0; 
 467 0; 468 0; 469 0; 471 0; 474 0; 
 475 0; 477 0; 478 0; 479 0; 483 0; 
 484 0; 486 0; 488 0; 492 0; 493 0; 
 494 0; 500 0; 501 0; 502 0; 505 0; 
 508 0; 510 0; 515 0; 516 0; 518 0; 
 519 0; 522 0; 525 0; 527 0; 528 0; 
 530 0; 531 0; 536 0; 541 0; 545 0; 
 546 0; 549 0; 550 0; 551 0; 552 0; 
 557 0; 558 0; 561 0; 567 0; 570 0; 
 573 0; 576 0; 577 0; 592 0; 594 0; 
 596 0; 598 0; 

Name: M000000_A273010-101-xxx_NA_945630,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 945630,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A273010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A273010-101-xxx_
Synon: MST SEL MASS: 262|433|523|319|305
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/36ecb8d1-467a-48b6-99a7-b381b1805a5b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2371
Num Peaks: 34
 77 232; 78 154; 79 1000; 89 154; 100 193; 
 103 614; 117 270; 129 309; 131 193; 133 270; 
 157 154; 169 77; 189 77; 191 309; 204 309; 
 205 421; 206 77; 207 232; 217 768; 218 154; 
 219 77; 221 116; 243 77; 262 193; 271 77; 
 305 116; 307 77; 319 575; 320 116; 321 77; 
 361 193; 433 116; 434 39; 523 77; 

Name: M000000_A273011-101-xxx_NA_941828,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 941828,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A273011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A273011-101-xxx_
Synon: MST SEL MASS: 408|337|129|103|218
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6a219815-db84-477d-bcb0-aede9a867e31.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2372
Num Peaks: 154
 70 15; 71 28; 76 18; 77 49; 78 18; 
 79 179; 80 95; 81 213; 82 63; 83 57; 
 84 6; 85 26; 86 4; 87 6; 89 25; 
 91 56; 92 12; 93 82; 94 44; 95 133; 
 96 44; 97 32; 98 25; 99 15; 101 61; 
 103 1000; 104 94; 105 80; 106 9; 107 40; 
 108 19; 109 60; 110 32; 111 13; 112 9; 
 113 25; 115 21; 116 19; 117 36; 119 24; 
 120 10; 121 50; 122 13; 123 37; 124 14; 
 125 7; 129 885; 130 105; 131 125; 132 10; 
 133 98; 134 11; 135 49; 136 9; 137 23; 
 138 5; 139 4; 143 6; 145 31; 150 24; 
 151 30; 152 5; 155 3; 157 3; 158 3; 
 159 17; 160 6; 161 6; 162 10; 163 31; 
 164 15; 165 10; 167 5; 173 6; 175 27; 
 177 13; 178 6; 179 5; 185 3; 188 5; 
 189 27; 190 4; 191 84; 192 10; 193 4; 
 196 4; 201 32; 203 109; 204 17; 205 13; 
 206 3; 207 7; 214 3; 215 4; 217 71; 
 218 161; 219 85; 220 18; 221 14; 223 3; 
 234 4; 244 8; 245 4; 249 4; 254 4; 
 257 4; 261 5; 262 25; 263 26; 268 4; 
 279 3; 303 3; 307 2; 313 5; 315 3; 
 320 4; 323 4; 330 3; 337 38; 338 7; 
 345 4; 350 3; 363 3; 370 2; 376 2; 
 387 2; 402 3; 407 2; 408 69; 409 15; 
 410 4; 412 3; 416 3; 419 2; 421 2; 
 425 3; 427 9; 434 3; 452 3; 466 2; 
 468 4; 470 4; 483 7; 484 4; 486 4; 
 491 3; 500 3; 503 3; 518 3; 555 4; 
 567 3; 585 3; 587 6; 591 3; 

Name: M000000_A273012-101-xxx_NA_944100,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 944100,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A273012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A273012-101-xxx_
Synon: MST SEL MASS: 406|335|129|103|218
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0a493ffb-3c22-48f3-aa65-e55b300d4268.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2373
Num Peaks: 142
 77 63; 78 29; 79 222; 80 85; 81 69; 
 82 16; 87 9; 89 21; 91 93; 92 25; 
 93 129; 94 39; 95 118; 96 8; 97 12; 
 98 7; 101 59; 103 1000; 104 85; 105 87; 
 106 28; 107 51; 108 124; 109 32; 112 19; 
 114 10; 116 17; 117 62; 119 41; 120 11; 
 121 39; 122 8; 123 10; 124 7; 129 726; 
 130 94; 131 100; 132 28; 133 71; 134 15; 
 135 36; 136 8; 145 29; 150 10; 151 8; 
 153 6; 157 6; 159 26; 160 7; 161 15; 
 162 7; 163 25; 164 4; 169 13; 171 10; 
 173 11; 175 16; 176 5; 177 8; 179 6; 
 180 4; 181 5; 183 13; 187 6; 189 26; 
 190 5; 191 81; 192 15; 195 5; 198 5; 
 201 21; 203 90; 204 65; 205 25; 213 4; 
 215 11; 217 116; 218 145; 219 64; 220 17; 
 221 23; 230 7; 235 6; 240 5; 244 4; 
 250 7; 259 6; 260 6; 261 7; 262 4; 
 267 5; 271 5; 277 8; 283 7; 295 6; 
 297 7; 303 3; 305 5; 310 3; 319 5; 
 322 2; 324 3; 330 2; 332 6; 335 11; 
 336 6; 337 7; 338 4; 346 3; 347 3; 
 356 6; 361 10; 363 7; 371 5; 376 2; 
 379 2; 386 2; 389 2; 398 3; 403 3; 
 406 34; 407 9; 408 4; 413 3; 415 3; 
 418 2; 425 7; 426 2; 429 3; 448 3; 
 453 1; 471 2; 481 3; 482 1; 483 1; 
 488 2; 504 2; 514 2; 538 2; 562 2; 
 581 1; 589 1; 

Name: M001095_A273013-101-xxx_NA_1003938,06_TRUE_MDN35_FAME_Estrone (1MEOX) (1TMS) MP
Synon: MST N: Estrone (1MEOX) (1TMS) MP
Synon: RI: 1003938,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A273013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A273013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001095_NA_correct
Synon: METB N: 1,3,5(10)-Estratrien-3-ol-17-one
Synon: METB N: 1,3,5[10]-Estratrien-3-ol-17-one
Synon: METB N: 3-Hydroxy-1,3,5(10)-estratrien-17-one
Synon: METB N: 3-hydroxyestra-1,3,5(10)-trien-17-one
Synon: METB N: Estron
Synon: METB N: estrone
Synon: METB N: Estrone
Synon: METB N: follicular hormone
Synon: METB N: folliculin
Synon: METB N: Folliculin
Synon: METB N: oestrone
Synon: METB CAS: 53-16-7
Synon: METB KEGG: C00468
Synon: METB InChI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
Synon: METB InChIKey: DNXHEGUUPJUMQT-CBZIJGRNSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/898250f7-ee02-4427-800c-0d76de103154.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H33NO2Si
MW: 371,589
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2374
Num Peaks: 311
 70 298; 71 65; 72 53; 76 115; 77 482; 
 78 124; 79 532; 80 161; 81 271; 82 342; 
 83 136; 84 1000; 85 99; 86 53; 87 88; 
 88 30; 89 190; 90 35; 91 408; 92 96; 
 93 236; 94 279; 95 198; 96 308; 97 47; 
 98 61; 99 45; 100 83; 101 98; 102 84; 
 103 156; 104 56; 105 219; 106 104; 107 420; 
 108 314; 109 106; 110 97; 111 29; 112 52; 
 113 47; 114 97; 115 762; 116 146; 117 114; 
 118 42; 119 98; 120 146; 121 93; 122 184; 
 123 37; 124 65; 125 38; 126 142; 127 265; 
 128 466; 129 344; 130 72; 131 103; 132 57; 
 133 130; 134 157; 135 126; 136 63; 137 37; 
 138 146; 139 84; 140 71; 141 281; 142 94; 
 143 83; 144 44; 145 153; 146 59; 150 31; 
 151 77; 152 133; 153 124; 154 60; 155 103; 
 156 30; 157 75; 158 35; 159 89; 160 40; 
 161 164; 162 49; 163 293; 164 62; 165 177; 
 166 62; 167 76; 168 29; 169 46; 170 40; 
 171 61; 172 21; 173 52; 174 18; 175 64; 
 176 35; 177 208; 178 91; 179 163; 180 68; 
 181 51; 182 23; 183 49; 184 22; 185 162; 
 186 40; 187 109; 188 42; 189 202; 190 58; 
 191 64; 192 42; 193 65; 194 25; 195 33; 
 196 16; 197 29; 198 16; 199 76; 200 43; 
 201 185; 202 59; 203 215; 204 60; 205 304; 
 206 72; 207 36; 208 14; 209 23; 210 19; 
 211 33; 212 12; 213 38; 214 30; 215 116; 
 216 57; 217 197; 218 347; 219 105; 220 32; 
 221 15; 222 9; 223 16; 224 10; 225 21; 
 226 9; 227 34; 228 17; 229 359; 230 113; 
 231 553; 232 175; 233 66; 234 18; 235 14; 
 236 9; 237 19; 238 13; 239 28; 240 14; 
 241 33; 242 35; 243 53; 244 76; 245 38; 
 246 14; 247 7; 248 21; 249 12; 250 12; 
 251 24; 252 15; 253 32; 254 23; 255 50; 
 256 30; 257 85; 258 31; 259 30; 260 8; 
 261 4; 262 3; 263 4; 264 4; 265 15; 
 266 15; 267 60; 268 42; 269 58; 270 43; 
 271 151; 272 47; 273 16; 274 5; 275 3; 
 276 3; 277 3; 278 4; 279 9; 280 9; 
 281 87; 282 66; 283 224; 284 142; 285 76; 
 286 30; 287 9; 288 3; 289 3; 290 2; 
 291 4; 292 4; 293 7; 294 13; 295 20; 
 296 25; 297 21; 298 36; 299 19; 300 7; 
 301 4; 302 2; 303 2; 304 2; 305 4; 
 306 4; 307 12; 308 12; 309 20; 310 28; 
 311 24; 312 140; 313 46; 314 16; 315 6; 
 316 3; 317 2; 318 2; 319 1; 320 1; 
 321 5; 322 9; 323 94; 324 65; 325 29; 
 326 18; 327 7; 328 3; 329 3; 330 2; 
 331 2; 332 2; 333 2; 334 2; 335 2; 
 336 2; 337 2; 338 15; 339 41; 340 650; 
 341 328; 342 121; 343 33; 344 8; 345 1; 
 346 1; 347 1; 348 1; 349 1; 350 1; 
 351 1; 352 2; 353 1; 354 2; 355 4; 
 356 69; 357 25; 358 7; 359 3; 360 3; 
 361 3; 362 3; 363 3; 364 2; 365 1; 
 366 0; 369 3; 370 23; 371 481; 372 179; 
 373 49; 374 10; 375 2; 376 0; 377 1; 
 378 1; 379 1; 380 1; 381 1; 382 0; 
 395 1; 396 0; 429 0; 465 0; 485 0; 
 525 0; 

Name: M001096_A273014-101-xxx_NA_946615,81_PRED_MDN35_FAME_Ajmaline (1MEOX) (2TMS) MP
Synon: MST N: Ajmaline (1MEOX) (2TMS) MP
Synon: RI: 946615,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A273014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A273014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001096_NA_correct
Synon: METB N: Ajmaline
Synon: METB KEGG: C06542
Synon: METB InChI: InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20-/m0/s1
Synon: METB InChIKey: CJDRUOGAGYHKKD-BAXQIEGASA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ecf54014-a16c-46d0-89fa-283be80a3410.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H45N3O2Si2
MW: 499,837
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2375
Num Peaks: 335
 70 65; 71 47; 72 134; 76 61; 77 147; 
 78 37; 79 87; 80 162; 81 56; 82 41; 
 83 34; 84 58; 85 55; 86 90; 87 21; 
 88 17; 89 472; 90 54; 91 97; 92 587; 
 93 115; 94 58; 95 29; 96 23; 97 26; 
 98 32; 99 51; 100 328; 101 152; 102 115; 
 103 131; 104 30; 105 36; 106 63; 107 34; 
 108 87; 109 24; 110 29; 111 31; 112 56; 
 113 45; 114 31; 115 159; 116 80; 117 84; 
 118 68; 119 27; 120 28; 121 14; 122 32; 
 123 10; 124 25; 125 13; 126 34; 127 60; 
 128 214; 129 119; 130 108; 131 125; 132 71; 
 133 47; 134 69; 135 22; 136 20; 137 6; 
 138 45; 139 37; 140 396; 141 91; 142 134; 
 143 164; 144 774; 145 172; 146 41; 150 30; 
 151 17; 152 315; 153 66; 154 91; 155 61; 
 156 111; 157 200; 158 356; 159 59; 160 53; 
 161 26; 162 14; 163 9; 164 18; 165 40; 
 166 118; 167 168; 168 156; 169 70; 170 98; 
 171 55; 172 122; 173 21; 174 15; 175 4; 
 176 6; 177 5; 178 34; 179 25; 180 135; 
 181 116; 182 283; 183 133; 184 57; 185 19; 
 186 18; 187 6; 188 34; 189 8; 190 13; 
 191 13; 192 25; 193 38; 194 172; 195 62; 
 196 61; 197 33; 198 28; 199 14; 200 17; 
 201 9; 202 16; 203 7; 204 15; 205 22; 
 206 31; 207 35; 208 65; 209 42; 210 42; 
 211 13; 212 12; 213 7; 214 15; 215 10; 
 216 27; 217 15; 218 29; 219 28; 220 30; 
 221 52; 222 27; 223 16; 224 21; 225 10; 
 226 9; 227 15; 228 577; 229 132; 230 91; 
 231 30; 232 416; 233 112; 234 49; 235 77; 
 236 29; 237 21; 238 10; 239 8; 240 15; 
 241 12; 242 13; 243 6; 244 14; 245 113; 
 246 67; 247 23; 248 12; 249 10; 250 6; 
 251 17; 252 12; 253 22; 254 124; 255 145; 
 256 51; 257 40; 258 18; 259 6; 260 3; 
 261 15; 262 10; 263 17; 264 5; 265 13; 
 266 6; 267 7; 268 8; 269 19; 270 21; 
 271 52; 272 22; 273 7; 274 2; 275 1; 
 276 2; 277 5; 278 3; 279 5; 280 4; 
 281 8; 282 11; 283 10; 284 18; 285 6; 
 286 3; 287 1; 288 1; 289 2; 290 1; 
 291 1; 292 1; 293 3; 294 3; 295 15; 
 296 18; 297 8; 298 14; 299 5; 300 3; 
 301 1; 302 1; 303 1; 304 3; 305 2; 
 306 2; 307 9; 308 6; 309 28; 310 12; 
 311 4; 312 1; 313 0; 314 0; 315 0; 
 316 0; 317 0; 318 1; 319 0; 320 0; 
 321 1; 322 2; 323 65; 324 31; 325 22; 
 326 8; 327 2; 328 1; 329 0; 330 0; 
 332 0; 333 0; 335 1; 336 1; 337 0; 
 338 0; 339 0; 340 0; 341 1; 342 0; 
 343 0; 344 0; 346 0; 347 0; 348 0; 
 351 1; 352 0; 353 2; 354 22; 355 1000; 
 356 341; 357 128; 358 28; 359 6; 360 1; 
 361 1; 362 1; 365 0; 366 0; 367 0; 
 368 0; 376 0; 377 0; 378 3; 379 1; 
 380 0; 383 0; 392 0; 393 0; 394 1; 
 395 1; 396 0; 397 2; 398 5; 399 82; 
 400 35; 401 12; 402 1; 409 0; 410 0; 
 425 1; 426 3; 427 1; 439 0; 440 0; 
 441 0; 442 0; 452 3; 453 1; 454 0; 
 458 0; 461 0; 466 0; 467 1; 468 5; 
 469 3; 470 0; 482 0; 484 3; 485 2; 
 486 0; 498 4; 499 26; 500 18; 501 6; 
 502 1; 530 0; 537 0; 558 0; 568 0; 

Name: M001095_A273015-101-xxx_NA_948747,75_PRED_MDN35_FAME_Estrone (1MEOX) (1TMS) BP
Synon: MST N: Estrone (1MEOX) (1TMS) BP
Synon: RI: 948747,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A273015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A273015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001095_NA_correct
Synon: METB N: 1,3,5(10)-Estratrien-3-ol-17-one
Synon: METB N: 1,3,5[10]-Estratrien-3-ol-17-one
Synon: METB N: 3-Hydroxy-1,3,5(10)-estratrien-17-one
Synon: METB N: 3-hydroxyestra-1,3,5(10)-trien-17-one
Synon: METB N: Estron
Synon: METB N: estrone
Synon: METB N: Estrone
Synon: METB N: follicular hormone
Synon: METB N: folliculin
Synon: METB N: Folliculin
Synon: METB N: oestrone
Synon: METB CAS: 53-16-7
Synon: METB KEGG: C00468
Synon: METB InChI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
Synon: METB InChIKey: DNXHEGUUPJUMQT-CBZIJGRNSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f1906ae4-a931-466a-8402-be489bca5d99.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H33NO2Si
MW: 371,589
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2376
Num Peaks: 253
 70 172; 71 195; 72 38; 76 70; 77 188; 
 78 53; 79 216; 80 67; 81 175; 82 163; 
 83 231; 84 402; 85 111; 86 24; 87 1000; 
 88 97; 89 75; 90 14; 91 160; 92 40; 
 93 106; 94 110; 95 119; 96 157; 97 141; 
 98 66; 99 35; 100 37; 101 145; 102 50; 
 103 60; 104 21; 105 80; 106 40; 107 162; 
 108 124; 109 67; 110 42; 111 55; 112 19; 
 113 27; 114 38; 115 311; 116 72; 117 47; 
 118 17; 119 36; 120 55; 121 48; 122 79; 
 123 25; 124 24; 125 33; 126 43; 127 90; 
 128 168; 129 193; 130 50; 131 40; 132 20; 
 133 49; 134 57; 135 58; 136 25; 137 23; 
 138 27; 139 41; 140 23; 141 103; 142 33; 
 143 209; 144 36; 145 57; 146 20; 150 11; 
 151 32; 152 50; 153 54; 154 25; 155 41; 
 156 13; 157 50; 158 19; 159 34; 160 12; 
 161 57; 162 18; 163 105; 164 22; 165 66; 
 166 25; 167 30; 168 12; 169 18; 170 15; 
 171 41; 172 12; 173 20; 174 5; 175 23; 
 176 13; 177 73; 178 35; 179 58; 180 23; 
 181 20; 182 9; 183 18; 184 6; 185 86; 
 186 21; 187 41; 188 15; 189 73; 190 22; 
 191 26; 192 16; 193 33; 194 9; 195 13; 
 196 4; 197 8; 198 3; 199 64; 200 20; 
 201 68; 202 23; 203 78; 204 22; 205 109; 
 206 27; 207 26; 208 8; 209 10; 210 6; 
 211 11; 212 2; 213 23; 214 13; 215 42; 
 216 21; 217 66; 218 104; 219 35; 220 10; 
 221 5; 222 3; 223 5; 225 4; 227 27; 
 228 8; 229 117; 230 38; 231 191; 232 59; 
 233 22; 234 5; 235 4; 237 5; 238 3; 
 239 9; 240 3; 241 24; 242 15; 243 21; 
 244 30; 245 12; 246 4; 248 4; 249 4; 
 251 9; 252 3; 253 11; 254 7; 255 29; 
 256 11; 257 26; 258 9; 259 10; 260 1; 
 261 2; 265 4; 266 4; 267 26; 268 15; 
 269 26; 270 16; 271 52; 272 16; 273 3; 
 276 1; 280 2; 281 31; 282 23; 283 96; 
 284 55; 285 25; 286 10; 287 2; 288 1; 
 291 1; 293 1; 294 2; 295 3; 296 5; 
 297 13; 298 14; 299 7; 300 2; 301 2; 
 308 3; 309 6; 310 7; 311 9; 312 48; 
 313 16; 314 4; 316 1; 317 1; 319 0; 
 323 32; 324 22; 325 12; 326 10; 327 3; 
 332 0; 338 4; 339 29; 340 242; 341 125; 
 342 41; 343 9; 348 1; 351 2; 353 2; 
 356 25; 357 7; 367 0; 370 5; 371 142; 
 372 56; 373 15; 381 1; 382 27; 383 12; 
 392 0; 416 1; 440 0; 488 0; 535 0; 
 538 0; 542 0; 544 0; 

Name: M000000_A273016-101-xxx_NA_948342,94_PRED_MDN35_FAME_D273864
Synon: MST N: D273864
Synon: RI: 948342,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A273016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A273016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bc315701-3564-4050-a1b9-6aa315d3d77a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2377
Num Peaks: 106
 71 19; 72 42; 76 29; 77 22; 84 8; 
 85 6; 87 6; 89 96; 90 4; 91 5; 
 96 5; 99 16; 100 15; 101 408; 102 60; 
 103 170; 104 7; 105 17; 113 8; 114 4; 
 115 36; 116 159; 117 291; 118 21; 125 5; 
 127 8; 128 5; 129 157; 130 21; 131 66; 
 132 7; 133 97; 141 5; 143 146; 144 14; 
 145 185; 146 9; 150 7; 157 26; 160 141; 
 161 59; 162 6; 163 15; 169 85; 170 11; 
 172 5; 173 7; 175 12; 176 4; 179 4; 
 189 41; 190 22; 191 76; 192 9; 193 9; 
 196 4; 203 17; 204 282; 205 58; 206 23; 
 207 17; 209 10; 210 2; 212 3; 217 173; 
 218 83; 219 117; 220 11; 221 23; 228 6; 
 231 154; 232 28; 233 64; 234 13; 236 7; 
 243 29; 245 4; 247 7; 248 4; 249 1000; 
 250 189; 251 45; 252 5; 261 6; 263 3; 
 266 5; 271 24; 291 8; 293 3; 305 12; 
 306 4; 307 10; 323 18; 324 7; 338 3; 
 339 5; 361 179; 362 44; 363 18; 367 2; 
 381 213; 382 58; 383 17; 451 5; 452 6; 
 532 2; 

Name: M000000_A273017-101-xxx_NA_946828,12_PRED_MDN35_FAME_D273330
Synon: MST N: D273330
Synon: RI: 946828,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A273017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A273017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/04c55e42-e9c6-457f-a300-f213cb6509ef.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2378
Num Peaks: 459
 70 5; 71 31; 72 18; 76 12; 77 10; 
 78 1; 79 3; 80 1; 81 36; 82 3; 
 83 8; 84 3; 85 12; 86 2; 87 8; 
 88 3; 89 80; 90 7; 91 6; 92 1; 
 93 1; 94 1; 95 2; 96 1; 97 6; 
 98 1; 99 12; 100 2; 101 36; 102 6; 
 103 248; 104 23; 105 15; 106 1; 107 2; 
 108 1; 109 11; 110 1; 111 9; 112 1; 
 113 10; 114 2; 115 10; 116 25; 117 40; 
 118 5; 119 10; 120 0; 121 1; 123 1; 
 124 1; 125 2; 126 1; 127 9; 128 2; 
 129 253; 130 32; 131 47; 132 7; 133 255; 
 134 30; 135 15; 136 1; 137 1; 138 1; 
 139 2; 140 1; 141 5; 142 10; 143 44; 
 144 7; 145 12; 146 11; 150 3; 151 2; 
 152 1; 153 7; 154 2; 155 18; 156 5; 
 157 25; 158 4; 159 44; 160 7; 161 7; 
 162 1; 163 21; 164 3; 165 2; 166 1; 
 167 3; 168 1; 169 54; 170 9; 171 6; 
 172 7; 173 9; 174 2; 175 5; 176 1; 
 177 10; 178 2; 179 1; 180 1; 181 3; 
 182 1; 183 4; 184 1; 185 6; 186 1; 
 187 4; 188 2; 189 35; 190 11; 191 109; 
 192 20; 193 10; 194 2; 195 1; 196 1; 
 197 3; 198 1; 199 3; 200 1; 201 4; 
 202 1; 203 14; 204 1000; 205 201; 206 88; 
 207 24; 208 6; 209 2; 210 1; 211 1; 
 212 1; 213 2; 214 0; 215 5; 216 1; 
 217 233; 218 62; 219 28; 220 6; 221 14; 
 222 4; 223 2; 224 0; 225 0; 227 1; 
 228 1; 229 6; 230 15; 231 12; 232 4; 
 233 17; 234 5; 235 6; 236 2; 237 1; 
 238 1; 239 1; 240 0; 241 2; 242 1; 
 243 34; 244 9; 245 12; 246 7; 247 17; 
 248 5; 249 3; 250 1; 251 0; 252 0; 
 253 0; 255 4; 256 1; 257 4; 258 1; 
 259 10; 260 10; 261 7; 262 2; 263 2; 
 264 1; 265 4; 266 1; 267 0; 269 0; 
 270 2; 271 18; 272 5; 273 4; 274 2; 
 275 1; 276 1; 277 1; 278 1; 279 1; 
 280 0; 282 0; 285 3; 286 1; 287 2; 
 288 1; 289 2; 290 1; 291 7; 292 3; 
 293 3; 294 1; 295 0; 299 0; 301 1; 
 302 0; 303 1; 304 2; 305 19; 306 7; 
 307 3; 308 0; 310 0; 311 0; 313 0; 
 314 0; 315 0; 316 0; 317 5; 318 8; 
 319 10; 320 4; 321 2; 322 0; 323 0; 
 324 0; 325 1; 326 0; 327 0; 328 0; 
 329 1; 330 0; 331 5; 332 3; 333 2; 
 334 1; 335 1; 336 1; 337 0; 339 1; 
 340 0; 342 0; 343 3; 344 1; 345 3; 
 346 0; 347 1; 348 0; 349 1; 350 0; 
 351 0; 352 0; 353 0; 354 0; 355 0; 
 356 0; 357 0; 358 1; 359 3; 360 4; 
 361 24; 362 8; 363 3; 364 1; 365 0; 
 366 0; 367 1; 368 1; 369 0; 370 0; 
 371 0; 372 0; 373 0; 374 1; 375 14; 
 376 6; 377 2; 378 1; 379 0; 380 0; 
 382 0; 383 1; 384 0; 385 0; 386 1; 
 387 0; 388 0; 389 1; 393 1; 394 1; 
 395 0; 398 0; 399 1; 401 0; 402 1; 
 403 0; 404 0; 405 1; 406 1; 408 0; 
 410 0; 413 1; 415 0; 416 0; 417 1; 
 418 1; 419 0; 421 1; 422 0; 424 0; 
 425 0; 426 0; 428 0; 429 0; 430 0; 
 431 1; 432 1; 433 2; 434 1; 435 1; 
 436 1; 437 1; 438 1; 439 0; 441 0; 
 442 0; 445 0; 446 0; 448 0; 449 1; 
 450 0; 451 1; 452 1; 453 0; 454 0; 
 455 0; 456 1; 457 0; 458 0; 460 0; 
 462 0; 464 0; 465 1; 466 1; 468 0; 
 469 0; 470 0; 471 0; 473 0; 474 0; 
 475 0; 477 0; 479 1; 480 0; 483 0; 
 485 0; 486 0; 487 0; 488 0; 489 1; 
 490 0; 491 0; 492 0; 493 0; 495 0; 
 496 0; 499 0; 500 0; 501 0; 502 0; 
 504 0; 505 0; 506 0; 507 1; 508 0; 
 509 0; 510 0; 511 0; 512 0; 515 0; 
 517 0; 519 0; 521 0; 522 0; 524 1; 
 525 0; 526 1; 528 1; 529 1; 530 0; 
 531 0; 532 0; 533 0; 534 0; 536 0; 
 537 0; 538 0; 539 0; 541 0; 542 0; 
 543 0; 544 0; 545 1; 546 0; 547 0; 
 548 1; 549 0; 551 1; 552 0; 553 0; 
 554 0; 555 0; 556 1; 557 1; 558 0; 
 559 0; 560 0; 561 0; 562 0; 564 0; 
 565 0; 566 0; 567 0; 568 1; 569 0; 
 572 0; 573 0; 574 0; 575 0; 576 1; 
 577 1; 580 0; 582 1; 583 4; 584 3; 
 585 2; 586 1; 587 0; 588 1; 589 0; 
 590 0; 592 0; 593 0; 594 0; 596 1; 
 597 1; 598 1; 599 0; 600 0; 

Name: M000000_A273018-101-xxx_NA_946379,19_PRED_MDN35_FAME_Lactulose_2_1MeOX_8TMS
Synon: MST N: Lactulose_2_1MeOX_8TMS
Synon: RI: 946379,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A273018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A273018-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5c3356e9-c491-49e5-b1a4-b1ef10c242b4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2379
Num Peaks: 330
 70 42; 76 35; 77 54; 78 4; 79 10; 
 81 119; 82 27; 83 25; 84 46; 85 88; 
 86 13; 87 35; 89 342; 90 29; 91 52; 
 92 4; 94 27; 95 8; 96 19; 97 40; 
 98 21; 99 40; 101 278; 103 1000; 104 154; 
 105 102; 106 8; 107 4; 109 38; 110 13; 
 111 25; 113 73; 114 38; 115 52; 117 701; 
 118 94; 119 71; 120 6; 121 6; 122 2; 
 124 15; 125 4; 126 38; 127 46; 129 772; 
 130 109; 131 232; 133 380; 134 31; 135 31; 
 137 2; 138 8; 139 6; 140 10; 141 21; 
 143 232; 145 290; 150 19; 151 13; 152 6; 
 153 8; 155 113; 157 234; 158 42; 159 65; 
 160 21; 161 33; 162 10; 163 35; 164 6; 
 165 4; 166 10; 169 267; 170 52; 171 88; 
 172 35; 173 79; 174 29; 175 40; 176 2; 
 177 35; 178 2; 179 4; 180 6; 181 4; 
 183 54; 184 21; 185 31; 186 15; 187 21; 
 189 196; 190 79; 191 203; 192 25; 193 21; 
 194 2; 195 2; 196 10; 197 6; 199 180; 
 200 33; 201 33; 204 933; 205 637; 206 132; 
 207 63; 208 10; 209 4; 210 2; 211 4; 
 212 6; 214 27; 215 33; 217 902; 218 188; 
 219 117; 220 23; 221 38; 222 8; 223 4; 
 224 2; 225 2; 227 27; 228 33; 229 38; 
 230 48; 231 115; 232 94; 233 46; 234 17; 
 235 17; 236 4; 237 2; 238 2; 240 6; 
 241 15; 243 198; 244 44; 245 77; 246 29; 
 247 44; 248 13; 249 6; 250 4; 251 2; 
 253 2; 254 4; 255 6; 256 21; 257 31; 
 259 115; 260 33; 261 19; 262 17; 263 48; 
 264 10; 265 10; 266 2; 267 2; 268 2; 
 271 152; 272 33; 273 77; 274 19; 275 52; 
 276 23; 277 10; 278 10; 279 4; 281 4; 
 282 2; 284 2; 285 2; 286 15; 289 614; 
 291 150; 292 19; 293 19; 294 4; 295 2; 
 298 2; 300 8; 301 2; 302 17; 304 117; 
 305 77; 306 31; 307 63; 308 13; 309 6; 
 310 2; 313 2; 314 2; 315 2; 317 38; 
 318 21; 319 75; 320 23; 321 19; 322 10; 
 323 4; 325 2; 327 2; 328 2; 329 2; 
 331 56; 332 38; 333 29; 334 15; 335 29; 
 336 8; 337 4; 338 4; 341 2; 343 2; 
 345 13; 346 8; 347 19; 348 10; 349 6; 
 350 4; 351 2; 355 4; 358 2; 359 6; 
 361 695; 362 223; 363 125; 364 319; 365 117; 
 366 44; 367 13; 368 2; 373 2; 374 2; 
 376 8; 377 6; 379 165; 380 44; 381 25; 
 382 6; 383 2; 387 2; 389 2; 390 15; 
 391 8; 392 8; 393 4; 394 6; 395 4; 
 396 2; 397 2; 401 2; 402 2; 405 2; 
 406 31; 407 23; 408 15; 409 4; 410 69; 
 411 21; 412 10; 413 2; 415 4; 416 2; 
 417 2; 421 2; 422 2; 423 2; 425 23; 
 426 21; 427 8; 428 2; 430 2; 433 4; 
 434 2; 436 169; 437 52; 438 29; 439 6; 
 440 2; 448 2; 449 6; 451 63; 452 23; 
 453 15; 454 13; 455 4; 466 13; 467 8; 
 468 4; 469 2; 475 2; 476 2; 478 4; 
 479 2; 480 2; 481 2; 482 8; 483 4; 
 484 2; 489 2; 490 2; 491 2; 492 2; 
 496 4; 497 6; 498 27; 499 10; 500 4; 
 501 2; 503 2; 520 4; 521 2; 522 2; 
 523 2; 525 2; 535 2; 538 13; 539 6; 
 540 4; 541 2; 549 2; 550 4; 551 2; 
 563 2; 568 2; 569 13; 570 4; 571 2; 

Name: M000048_A274001-101-xxx_NA_871061_TRUE_MDN35_FAME_Maltose (1MEOX) (8TMS) MP
Synon: MST N: Maltose (1MEOX) (8TMS) MP
Synon: RI: 871061
Synon: RI MDN35 FAME: TRUE
Synon: MST: A274001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A274001-101-xxx_
Synon: MST SEL MASS: 160|480|204|319|300
Synon: METB: M000048_D-, alpha-_rare
Synon: METB N: .beta.-D-Glucopyranose, 4-O-.alpha.-D-glucopyranosyl-
Synon: METB N: 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose
Synon: METB N: 4-(alpha-D-glucopyranosido)-alpha-glucopyranose
Synon: METB N: 4-(alpha-D-glucosido)-D-glucose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-D-glucopyranose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-D-glucose
Synon: METB N: alpha-D-Glcp-(1->4)-alpha-D-Glcp
Synon: METB N: alpha-D-Glcp-(1->4)-beta-D-Glcp
Synon: METB N: alpha-D-Glcp-(1->4)-D-Glcp
Synon: METB N: alpha-D-Glcp-1,4-D-Glc
Synon: METB N: alpha-D-Glucopyranose, 4-O-alpha-D-glucopyranosyl- (9CI)
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-D-glucose
Synon: METB N: alpha-malt sugar
Synon: METB N: alpha-Malt sugar
Synon: METB N: alpha-maltose
Synon: METB N: beta-maltose
Synon: METB N: Cextromaltose
Synon: METB N: D-(+)-maltose
Synon: METB N: D-Glucose, 4-O-.alpha.-D-glucopyranosyl-
Synon: METB N: D-maltose
Synon: METB N: Malt sugar
Synon: METB N: maltobiose
Synon: METB N: maltose
Synon: METB N: Maltose
Synon: METB N: MALTOSE
Synon: METB N: Maltose, alpha-
Synon: METB N: Maltose, beta-
Synon: METB N: Malzzucker
Synon: METB CAS: 4482-75-1
Synon: METB KEGG: C00185
Synon: METB MAPMAN: maltose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1
Synon: METB InChIKey: GUBGYTABKSRVRQ-ASMJPISFSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000048_D-, beta-_preferred
Synon: METB N: .beta.-D-Glucopyranose, 4-O-.alpha.-D-glucopyranosyl-
Synon: METB N: 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose
Synon: METB N: 4-(alpha-D-glucopyranosido)-alpha-glucopyranose
Synon: METB N: 4-(alpha-D-glucosido)-D-glucose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-D-glucopyranose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-D-glucose
Synon: METB N: alpha-D-Glcp-(1->4)-alpha-D-Glcp
Synon: METB N: alpha-D-Glcp-(1->4)-beta-D-Glcp
Synon: METB N: alpha-D-Glcp-(1->4)-D-Glcp
Synon: METB N: alpha-D-Glcp-1,4-D-Glc
Synon: METB N: alpha-D-Glucopyranose, 4-O-alpha-D-glucopyranosyl- (9CI)
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-D-glucose
Synon: METB N: alpha-malt sugar
Synon: METB N: alpha-Malt sugar
Synon: METB N: alpha-maltose
Synon: METB N: beta-maltose
Synon: METB N: Cextromaltose
Synon: METB N: D-(+)-maltose
Synon: METB N: D-Glucose, 4-O-.alpha.-D-glucopyranosyl-
Synon: METB N: D-maltose
Synon: METB N: Malt sugar
Synon: METB N: maltobiose
Synon: METB N: maltose
Synon: METB N: Maltose
Synon: METB N: MALTOSE
Synon: METB N: Maltose, alpha-
Synon: METB N: Maltose, beta-
Synon: METB N: Malzzucker
Synon: METB CAS: 133-99-3
Synon: METB KEGG: C00185
Synon: METB MAPMAN: maltose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1
Synon: METB InChIKey: GUBGYTABKSRVRQ-QUYVBRFLSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000048_NA_correct
Synon: METB N: .beta.-D-Glucopyranose, 4-O-.alpha.-D-glucopyranosyl-
Synon: METB N: 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose
Synon: METB N: 4-(alpha-D-glucopyranosido)-alpha-glucopyranose
Synon: METB N: 4-(alpha-D-glucosido)-D-glucose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-D-glucopyranose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-D-glucose
Synon: METB N: alpha-D-Glcp-(1->4)-alpha-D-Glcp
Synon: METB N: alpha-D-Glcp-(1->4)-beta-D-Glcp
Synon: METB N: alpha-D-Glcp-(1->4)-D-Glcp
Synon: METB N: alpha-D-Glcp-1,4-D-Glc
Synon: METB N: alpha-D-Glucopyranose, 4-O-alpha-D-glucopyranosyl- (9CI)
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-D-glucose
Synon: METB N: alpha-malt sugar
Synon: METB N: alpha-Malt sugar
Synon: METB N: alpha-maltose
Synon: METB N: beta-maltose
Synon: METB N: Cextromaltose
Synon: METB N: D-(+)-maltose
Synon: METB N: D-Glucose, 4-O-.alpha.-D-glucopyranosyl-
Synon: METB N: D-maltose
Synon: METB N: Malt sugar
Synon: METB N: maltobiose
Synon: METB N: maltose
Synon: METB N: Maltose
Synon: METB N: MALTOSE
Synon: METB N: Maltose, alpha-
Synon: METB N: Maltose, beta-
Synon: METB N: Malzzucker
Synon: METB KEGG: C00185
Synon: METB MAPMAN: maltose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1
Synon: METB InChIKey: GUBGYTABKSRVRQ-PICCSMPSSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0bb65b2b-76be-4ed5-a03c-bb659df547a8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2381
Num Peaks: 221
 70 16; 71 18; 76 32; 77 34; 81 59; 
 82 14; 83 16; 84 22; 85 24; 86 16; 
 87 24; 88 16; 89 179; 90 17; 91 11; 
 97 27; 98 7; 99 23; 100 51; 101 80; 
 102 43; 103 561; 104 57; 105 83; 106 12; 
 107 6; 109 22; 110 7; 111 20; 112 9; 
 113 32; 114 31; 115 35; 116 41; 117 368; 
 118 40; 119 33; 125 6; 126 8; 127 22; 
 128 14; 129 421; 130 75; 131 105; 132 23; 
 133 215; 134 35; 135 21; 138 9; 139 9; 
 140 6; 141 18; 142 26; 143 87; 144 15; 
 145 37; 146 9; 150 16; 151 10; 152 6; 
 153 16; 154 8; 155 68; 156 21; 157 93; 
 158 24; 159 25; 160 197; 161 50; 162 13; 
 163 44; 164 6; 165 4; 167 11; 168 11; 
 169 285; 170 49; 171 28; 172 17; 173 35; 
 174 14; 175 22; 176 5; 177 17; 180 6; 
 181 7; 182 9; 183 16; 184 5; 185 13; 
 186 12; 187 9; 188 5; 189 125; 190 33; 
 191 203; 192 43; 193 18; 195 4; 196 9; 
 197 4; 198 10; 199 11; 200 6; 201 17; 
 202 7; 203 55; 204 1000; 205 392; 206 117; 
 207 50; 208 7; 210 27; 211 7; 212 5; 
 214 7; 215 23; 216 36; 217 635; 218 149; 
 219 74; 220 17; 221 40; 222 11; 223 12; 
 227 15; 228 7; 229 50; 230 30; 231 79; 
 232 27; 233 37; 234 19; 235 8; 240 6; 
 241 19; 242 12; 243 148; 244 50; 245 43; 
 246 18; 247 29; 248 7; 254 5; 255 7; 
 256 14; 257 19; 258 6; 259 23; 260 10; 
 261 6; 262 13; 263 6; 265 9; 268 13; 
 269 17; 270 15; 271 159; 272 41; 273 23; 
 274 15; 275 12; 276 9; 277 7; 278 6; 
 286 4; 289 4; 291 22; 292 8; 293 6; 
 300 32; 301 9; 302 5; 304 8; 305 36; 
 306 16; 307 12; 317 15; 318 13; 319 175; 
 320 60; 321 30; 322 8; 331 47; 332 30; 
 333 14; 334 8; 343 7; 344 4; 345 13; 
 346 10; 347 5; 358 7; 359 10; 360 34; 
 361 969; 362 328; 363 163; 364 44; 365 13; 
 373 9; 374 6; 376 5; 377 6; 390 9; 
 391 5; 409 6; 435 5; 448 4; 449 4; 
 450 7; 451 25; 452 11; 453 7; 463 5; 
 464 5; 479 5; 480 49; 481 24; 482 12; 
 539 5; 

Name: M000671_A274002-101-xxx_NA_874876,56_PRED_MDN35_FAME_Trehalose, alpha,alpha'-, D- (8TMS)
Synon: MST N: Trehalose, alpha,alpha'-, D- (8TMS)
Synon: RI: 874876,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A274002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A274002-101-xxx_
Synon: MST SEL MASS: 191|169|361|243|331
Synon: METB: M000671_D-, alpha-, D- alpha'-_preferred
Synon: METB N: 1-alpha-D-Glucopyranosyl-1-alpha-D-glucopyranoside
Synon: METB N: alpha,alpha-trehalose
Synon: METB N: alpha,alpha'-Trehalose
Synon: METB N: alpha-D-Glcp-(1<->1)-alpha-D-Glcp
Synon: METB N: alpha-D-Glcp-1,1-alpha-D-Glcp
Synon: METB N: alpha-D-glucopyranosyl alpha-D-glucopyranoside
Synon: METB N: alpha-D-glucopyranosyl-alpha-D-glucopyranoside
Synon: METB N: alpha-D-Trehalose
Synon: METB N: alpha-trehalose
Synon: METB N: D-(+)-trehalose
Synon: METB N: ergot sugar
Synon: METB N: mycose
Synon: METB N: TREHALOSE
Synon: METB N: Trehalose, alpha,alpha'-
Synon: METB CAS: 99-20-7
Synon: METB KEGG: C01083
Synon: METB MAPMAN: trehalose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
Synon: METB InChIKey: HDTRYLNUVZCQOY-LIZSDCNHSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000671_DL-_correct
Synon: METB N: 1-alpha-D-Glucopyranosyl-1-alpha-D-glucopyranoside
Synon: METB N: alpha,alpha-trehalose
Synon: METB N: alpha,alpha'-Trehalose
Synon: METB N: alpha-D-Glcp-(1<->1)-alpha-D-Glcp
Synon: METB N: alpha-D-Glcp-1,1-alpha-D-Glcp
Synon: METB N: alpha-D-glucopyranosyl alpha-D-glucopyranoside
Synon: METB N: alpha-D-glucopyranosyl-alpha-D-glucopyranoside
Synon: METB N: alpha-D-Trehalose
Synon: METB N: alpha-trehalose
Synon: METB N: D-(+)-trehalose
Synon: METB N: ergot sugar
Synon: METB N: mycose
Synon: METB N: TREHALOSE
Synon: METB N: Trehalose, alpha,alpha'-
Synon: METB KEGG: C01083
Synon: METB MAPMAN: trehalose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2
Synon: METB InChIKey: HDTRYLNUVZCQOY-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1a695ffd-3a06-4b79-a4c1-a600d9563358.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C36H86O11Si8
MW: 919,746
CAS#: NA
Comment: consensus spectrum of 22 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2382
Num Peaks: 139
 76 13; 81 49; 83 14; 85 17; 87 14; 
 89 34; 97 10; 99 15; 101 37; 103 460; 
 104 45; 105 22; 109 28; 111 14; 113 29; 
 114 7; 115 19; 116 29; 117 139; 118 17; 
 119 17; 127 15; 129 395; 130 48; 131 81; 
 132 14; 133 111; 134 17; 135 13; 139 12; 
 141 13; 142 14; 143 56; 144 10; 145 19; 
 150 11; 151 8; 153 15; 154 5; 155 68; 
 156 14; 157 59; 158 9; 159 12; 161 8; 
 163 14; 169 325; 170 53; 171 30; 172 4; 
 173 21; 174 5; 175 13; 177 14; 181 6; 
 183 16; 187 6; 189 92; 190 25; 191 804; 
 192 143; 193 67; 194 8; 199 12; 201 7; 
 202 6; 203 34; 204 262; 205 100; 206 34; 
 207 22; 208 4; 215 15; 217 476; 218 117; 
 219 54; 220 11; 221 35; 222 8; 223 5; 
 227 12; 229 42; 230 22; 231 34; 232 10; 
 233 22; 234 7; 241 17; 242 7; 243 167; 
 244 41; 245 40; 246 9; 247 11; 255 6; 
 257 17; 258 5; 259 15; 260 4; 263 13; 
 264 4; 265 10; 271 178; 272 43; 273 23; 
 274 4; 279 10; 287 4; 289 4; 290 11; 
 291 30; 292 10; 293 6; 304 4; 305 29; 
 306 12; 307 7; 317 11; 318 6; 319 61; 
 320 22; 321 11; 331 70; 332 29; 333 16; 
 334 5; 345 9; 346 4; 361 1000; 362 336; 
 363 161; 364 37; 365 9; 377 8; 378 3; 
 435 8; 436 4; 451 7; 463 4; 

Name: M000000_A274003-101-xxx_NA_944613,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 944613,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A274003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A274003-101-xxx_
Synon: MST SEL MASS: 324|361|450|293|243
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8c96bc68-7c19-4eb3-880b-056e87b609e2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2383
Num Peaks: 140
 71 59; 72 81; 76 67; 78 30; 80 30; 
 81 141; 83 30; 85 67; 86 37; 87 81; 
 88 30; 89 244; 91 81; 92 37; 95 30; 
 97 59; 98 30; 99 37; 100 67; 101 81; 
 102 59; 103 815; 104 67; 105 126; 106 30; 
 109 59; 111 37; 113 37; 114 30; 115 96; 
 116 104; 117 719; 118 74; 119 89; 127 44; 
 129 1000; 130 141; 131 304; 132 148; 133 363; 
 134 59; 135 52; 139 30; 140 30; 141 37; 
 142 52; 143 156; 144 30; 145 148; 150 30; 
 155 119; 156 30; 157 126; 158 37; 159 30; 
 160 215; 161 59; 162 67; 163 59; 169 504; 
 170 81; 171 74; 174 30; 175 52; 177 30; 
 183 30; 187 37; 189 156; 190 44; 199 30; 
 201 30; 203 74; 204 1000; 205 430; 206 148; 
 207 67; 210 44; 213 30; 215 44; 216 44; 
 217 889; 218 170; 219 111; 220 30; 221 37; 
 225 44; 227 44; 229 59; 230 37; 231 104; 
 232 74; 233 37; 234 59; 235 59; 236 30; 
 238 30; 241 44; 242 37; 243 252; 244 67; 
 245 52; 247 37; 249 30; 251 30; 257 37; 
 259 30; 271 185; 272 59; 290 30; 293 74; 
 294 59; 295 37; 297 37; 300 37; 301 30; 
 305 52; 309 67; 317 30; 319 133; 320 52; 
 321 30; 323 30; 324 481; 325 163; 326 74; 
 327 30; 330 30; 331 59; 332 30; 360 30; 
 361 630; 362 237; 363 96; 364 44; 411 37; 
 450 81; 451 59; 452 37; 475 30; 480 37; 

Name: M000000_A274004-101-xxx_NA_945229,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 945229,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A274004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A274004-101-xxx_
Synon: MST SEL MASS: 204|217|361|243|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bc873114-5d9e-4cf1-8c9f-d71e516b8a91.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2384
Num Peaks: 228
 70 12; 72 43; 76 12; 80 4; 81 39; 
 82 12; 85 8; 86 12; 87 16; 89 171; 
 90 16; 91 54; 92 4; 94 4; 97 23; 
 99 16; 100 51; 101 58; 102 43; 103 572; 
 104 54; 105 89; 106 8; 107 4; 109 16; 
 111 12; 112 4; 113 23; 114 31; 115 31; 
 116 39; 117 479; 118 43; 119 27; 124 4; 
 126 4; 127 16; 128 12; 129 428; 130 78; 
 131 109; 132 31; 133 241; 134 31; 135 19; 
 139 4; 140 8; 141 16; 142 23; 143 101; 
 144 16; 145 47; 146 8; 150 12; 151 12; 
 152 4; 153 16; 154 8; 155 54; 156 16; 
 157 82; 158 23; 159 16; 160 202; 161 43; 
 162 12; 163 39; 164 8; 167 8; 168 8; 
 169 222; 170 35; 171 23; 172 8; 173 31; 
 174 12; 175 16; 176 4; 177 12; 178 4; 
 181 4; 183 12; 184 4; 185 8; 186 8; 
 187 12; 188 4; 189 132; 190 27; 191 70; 
 192 12; 196 8; 197 4; 198 8; 199 8; 
 201 12; 202 4; 203 43; 204 1000; 205 374; 
 206 117; 207 39; 208 4; 210 23; 211 4; 
 212 4; 213 4; 214 4; 215 16; 216 31; 
 217 549; 218 128; 219 58; 220 12; 226 4; 
 227 8; 228 4; 229 35; 230 23; 231 70; 
 232 23; 233 35; 234 16; 235 8; 240 8; 
 241 12; 242 8; 243 97; 244 35; 245 27; 
 246 12; 247 19; 248 8; 252 4; 253 4; 
 254 4; 255 8; 256 8; 257 16; 258 8; 
 259 16; 260 8; 261 4; 262 4; 265 4; 
 266 4; 268 8; 269 12; 270 8; 271 93; 
 272 23; 273 12; 274 12; 275 8; 276 8; 
 277 4; 286 4; 287 4; 291 16; 292 8; 
 293 4; 300 23; 301 8; 302 4; 303 4; 
 304 4; 305 23; 306 12; 307 4; 309 4; 
 312 4; 317 12; 318 8; 319 132; 320 47; 
 321 19; 322 8; 330 4; 331 27; 332 19; 
 333 12; 334 4; 335 4; 337 4; 343 4; 
 344 4; 345 12; 346 8; 347 4; 349 4; 
 350 4; 353 12; 358 4; 359 8; 360 35; 
 361 576; 362 214; 363 97; 364 23; 365 8; 
 366 4; 373 8; 374 4; 378 4; 390 8; 
 391 4; 395 4; 407 4; 409 4; 410 4; 
 411 4; 412 4; 417 4; 425 4; 435 4; 
 447 4; 448 4; 451 16; 452 8; 453 4; 
 463 4; 464 4; 480 27; 481 19; 482 8; 
 510 4; 518 4; 598 4; 

Name: M000786_A274005-101-xxx_NA_876686,69_PRED_MDN35_FAME_Turanose (1MEOX) (8TMS) BP
Synon: MST N: Turanose (1MEOX) (8TMS) BP
Synon: RI: 876686,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A274005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A274005-101-xxx_
Synon: MST SEL MASS: 217|244|276|361|390
Synon: METB: M000786_D-(+)-_preferred
Synon: METB N: 1-alpha-D-glucopyranosyl-3-D-fructose
Synon: METB N: 3-O-alpha-D-glucopyranosyl-D-fructose
Synon: METB N: 3-O-alpha-D-Glucopyranosyl-D-fructose
Synon: METB N: alpha-D-Glcp-(1->3)-D-Fru
Synon: METB N: alpha-D-Glcp-1,3-D-Fru
Synon: METB N: alpha-D-glucopyranosyl-(1->3)-D-fructose
Synon: METB N: D-(+)-Turanose
Synon: METB N: D-Turanose
Synon: METB N: turanose
Synon: METB N: Turanose
Synon: METB CAS: 547-25-1
Synon: METB KEGG: C01742
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1
Synon: METB InChIKey: RULSWEULPANCDV-PIXUTMIVSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000786_DL-_correct
Synon: METB N: 1-alpha-D-glucopyranosyl-3-D-fructose
Synon: METB N: 3-O-alpha-D-glucopyranosyl-D-fructose
Synon: METB N: 3-O-alpha-D-Glucopyranosyl-D-fructose
Synon: METB N: alpha-D-Glcp-(1->3)-D-Fru
Synon: METB N: alpha-D-Glcp-1,3-D-Fru
Synon: METB N: alpha-D-glucopyranosyl-(1->3)-D-fructose
Synon: METB N: D-(+)-Turanose
Synon: METB N: D-Turanose
Synon: METB N: turanose
Synon: METB N: Turanose
Synon: METB KEGG: C19636
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2
Synon: METB InChIKey: RULSWEULPANCDV-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/da47cddc-14ca-4e73-a352-3b5b438d102a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2385
Num Peaks: 188
 70 5; 76 8; 81 19; 82 19; 84 14; 
 85 12; 87 17; 88 13; 89 142; 90 13; 
 91 7; 97 5; 98 4; 99 13; 100 12; 
 101 50; 102 15; 103 1000; 104 91; 105 42; 
 106 3; 109 10; 111 8; 112 4; 113 23; 
 114 24; 115 18; 116 29; 117 318; 118 32; 
 119 26; 120 3; 125 3; 126 18; 127 14; 
 128 12; 129 257; 130 38; 131 71; 132 16; 
 133 191; 134 23; 135 13; 139 6; 140 6; 
 141 8; 142 15; 143 43; 144 8; 145 21; 
 146 16; 150 9; 151 5; 152 3; 153 7; 
 154 6; 155 27; 156 14; 157 36; 158 8; 
 159 15; 160 3; 161 8; 163 19; 168 5; 
 169 110; 170 18; 171 11; 172 17; 173 33; 
 174 9; 175 17; 176 4; 177 9; 182 3; 
 183 7; 184 3; 185 4; 186 6; 187 5; 
 188 6; 189 80; 190 21; 191 147; 192 26; 
 193 13; 198 5; 199 4; 200 5; 201 12; 
 202 28; 203 40; 204 607; 205 510; 206 114; 
 207 45; 208 7; 214 74; 215 26; 216 19; 
 217 660; 218 146; 219 66; 220 11; 221 23; 
 222 5; 223 3; 227 5; 228 6; 229 21; 
 230 20; 231 31; 232 11; 233 13; 234 3; 
 235 3; 240 4; 241 8; 242 11; 243 72; 
 244 72; 245 31; 246 11; 247 7; 249 3; 
 254 4; 255 3; 256 17; 257 10; 258 5; 
 259 8; 260 45; 261 11; 262 7; 263 41; 
 264 11; 265 7; 268 3; 270 6; 271 55; 
 272 17; 273 8; 274 8; 275 34; 276 73; 
 277 48; 278 18; 279 6; 286 3; 288 5; 
 291 22; 292 7; 293 4; 304 9; 305 31; 
 306 22; 307 277; 308 78; 309 38; 310 7; 
 317 7; 318 6; 319 26; 320 8; 321 4; 
 330 5; 331 22; 332 10; 333 7; 334 4; 
 335 6; 345 5; 346 5; 347 3; 360 26; 
 361 280; 362 91; 363 43; 364 16; 365 5; 
 376 3; 390 8; 435 3; 450 3; 451 4; 
 480 11; 481 6; 569 3; 

Name: M000500_A274006-101-xxx_NA_946137,19_PRED_MDN35_FAME_Tricosanoic acid, n- (1TMS)
Synon: MST N: Tricosanoic acid, n- (1TMS)
Synon: RI: 946137,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A274006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A274006-101-xxx_
Synon: MST SEL MASS: 411|426|117|201|145
Synon: METB: M000500_n-_preferred
Synon: METB N: n-tricosanoic acid
Synon: METB N: tricosanoic acid
Synon: METB N: Tricosanoic acid
Synon: METB N: Tricosanoic acid, n-
Synon: METB CAS: 2433-96-7
Synon: METB InChI: InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)
Synon: METB InChIKey: XEZVDURJDFGERA-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/114b0ae6-6e42-4c18-8d3a-52bbd4f82db3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H54O2Si
MW: 426,792
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2386
Num Peaks: 154
 70 39; 71 108; 72 35; 76 38; 77 31; 
 79 16; 80 4; 81 62; 82 16; 83 111; 
 84 34; 85 56; 86 10; 87 8; 88 4; 
 89 29; 90 4; 91 9; 93 17; 94 3; 
 95 54; 96 12; 97 76; 98 51; 99 21; 
 100 2; 101 10; 102 2; 103 4; 105 15; 
 106 1; 107 11; 108 2; 109 26; 110 4; 
 111 34; 112 15; 113 6; 114 2; 115 8; 
 116 51; 117 1000; 118 93; 119 39; 120 2; 
 121 13; 122 2; 123 8; 124 2; 125 11; 
 126 3; 127 6; 128 2; 129 457; 130 56; 
 131 105; 132 472; 133 129; 134 28; 135 15; 
 136 2; 137 3; 138 1; 139 4; 140 2; 
 141 2; 142 1; 143 33; 144 3; 145 378; 
 146 48; 151 8; 153 3; 154 5; 155 2; 
 157 8; 158 1; 159 30; 160 4; 161 1; 
 163 2; 167 2; 168 2; 169 1; 171 20; 
 172 4; 173 8; 174 6; 177 1; 181 1; 
 185 34; 186 4; 187 23; 188 8; 189 2; 
 199 7; 200 1; 201 70; 202 11; 203 3; 
 213 6; 215 5; 216 1; 227 10; 228 1; 
 229 3; 230 1; 241 8; 242 1; 243 9; 
 244 2; 255 6; 257 9; 258 1; 269 5; 
 270 1; 271 5; 272 1; 280 1; 283 5; 
 284 1; 285 3; 286 1; 293 1; 297 2; 
 299 2; 311 4; 312 1; 313 1; 325 2; 
 327 7; 328 2; 339 1; 341 3; 342 6; 
 353 1; 355 1; 367 14; 368 4; 369 2; 
 370 1; 381 2; 383 13; 384 4; 385 1; 
 397 2; 411 174; 412 62; 413 18; 414 2; 
 425 1; 426 29; 427 12; 428 2; 

Name: M000706_A274007-101-xxx_NA_946520,69_PRED_MDN35_FAME_Tetracosanoic acid methyl ester (FAME MIX)
Synon: MST N: Tetracosanoic acid methyl ester (FAME MIX)
Synon: RI: 946520,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A274007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A274007-101-xxx_
Synon: MST SEL MASS: 382|339|74|87|143
Synon: METB: M000706_n-_preferred
Synon: METB N: Tetracosanoic acid methyl ester
Synon: METB N: Tetracosanoic acid methyl ester (FAME MIX)
Synon: METB N: Tetracosanoic acid methyl ester, n-
Synon: METB InChI: InChI=1S/C25H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h3-24H2,1-2H3
Synon: METB InChIKey: XUDJZDNUVZHSKZ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2450b6fa-63f4-4631-86de-6cdf98a1449a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H50O2
MW: 382,664
CAS#: 2442-49-1
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2387
Num Peaks: 103
 70 50; 71 171; 72 12; 76 21; 77 8; 
 78 2; 79 30; 80 9; 81 67; 82 25; 
 83 177; 84 58; 85 81; 86 5; 87 1000; 
 88 82; 89 6; 92 2; 93 21; 94 5; 
 95 48; 96 17; 97 131; 98 48; 99 16; 
 100 5; 101 96; 102 11; 103 1; 107 13; 
 108 5; 109 24; 110 7; 111 49; 112 9; 
 113 7; 115 31; 116 14; 117 2; 120 1; 
 121 15; 122 2; 123 10; 124 3; 125 21; 
 126 3; 127 3; 129 88; 130 22; 133 1; 
 135 11; 136 1; 137 4; 138 2; 139 10; 
 140 1; 141 1; 143 239; 144 22; 145 1; 
 151 4; 152 1; 153 5; 154 1; 157 25; 
 158 3; 163 4; 165 1; 167 2; 171 19; 
 172 4; 177 2; 181 1; 185 38; 186 5; 
 199 49; 200 5; 213 12; 214 2; 227 21; 
 228 3; 241 21; 242 3; 255 14; 269 5; 
 270 1; 283 17; 284 3; 297 11; 298 3; 
 311 4; 312 2; 325 6; 339 49; 340 9; 
 351 4; 352 2; 353 4; 381 1; 382 67; 
 383 22; 384 2; 474 1; 

Name: M000672_A274008-101-xxx_NA_893092,88_TRUE_MDN35_FAME_Trehalose, alpha,beta- (8TMS)
Synon: MST N: Trehalose, alpha,beta- (8TMS)
Synon: RI: 893092,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A274008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A274008-101-xxx_
Synon: MST SEL MASS: 191|169|361|243|331
Synon: METB: M000672_DL-_correct
Synon: METB N: 1-alpha-D-Glucopyranosyl-1-beta-D-glucopyranoside
Synon: METB N: alpha,beta-Trehalose
Synon: METB N: alpha-D-Glcp-1,1-beta-D-Glcp
Synon: METB N: Neotrehalose
Synon: METB N: Trehalose, alpha,beta-
Synon: METB CAS: 585-91-1
Synon: METB KEGG: C01083
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2
Synon: METB InChIKey: HDTRYLNUVZCQOY-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/85d7545d-e587-46f1-a760-200ff4eb770f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C36H86O11Si8
MW: 919,746
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2388
Num Peaks: 378
 85 25; 86 5; 87 29; 88 8; 89 52; 
 90 5; 91 5; 92 2; 93 3; 94 2; 
 95 6; 96 2; 97 14; 98 4; 99 28; 
 100 4; 101 71; 102 16; 103 502; 104 48; 
 105 22; 106 1; 107 1; 108 0; 109 30; 
 110 2; 111 23; 112 3; 113 31; 114 8; 
 115 29; 116 31; 117 148; 118 17; 119 19; 
 120 2; 121 2; 122 1; 123 1; 124 1; 
 125 5; 126 1; 127 15; 128 6; 129 489; 
 130 60; 131 102; 132 19; 133 135; 134 20; 
 135 15; 136 2; 137 1; 138 1; 139 14; 
 140 4; 141 15; 142 15; 143 77; 144 11; 
 145 22; 146 5; 150 15; 151 8; 152 2; 
 153 19; 154 6; 155 84; 156 16; 157 80; 
 158 12; 159 15; 160 3; 161 9; 162 2; 
 163 18; 164 3; 165 2; 166 1; 167 7; 
 168 2; 169 424; 170 70; 171 36; 172 5; 
 173 30; 174 6; 175 16; 176 4; 177 15; 
 178 3; 179 2; 180 1; 181 7; 182 2; 
 183 20; 184 3; 185 6; 186 2; 187 6; 
 188 2; 189 105; 190 29; 191 1000; 192 175; 
 193 83; 194 10; 195 3; 196 1; 197 3; 
 198 1; 199 12; 200 2; 201 9; 202 5; 
 203 35; 204 415; 205 141; 206 48; 207 21; 
 208 4; 209 2; 210 1; 211 2; 212 1; 
 213 2; 214 1; 215 17; 216 7; 217 596; 
 218 149; 219 66; 220 12; 221 31; 222 7; 
 223 4; 224 1; 225 1; 226 1; 227 14; 
 228 5; 229 52; 230 27; 231 38; 232 11; 
 233 34; 234 10; 235 4; 236 2; 237 1; 
 238 1; 239 3; 240 1; 241 22; 242 9; 
 243 199; 244 54; 245 53; 246 12; 247 14; 
 248 3; 249 2; 250 1; 251 1; 252 1; 
 253 1; 254 1; 255 8; 256 3; 257 19; 
 258 5; 259 19; 260 5; 261 3; 262 2; 
 263 18; 264 4; 265 8; 266 2; 267 2; 
 268 1; 269 1; 270 2; 271 210; 272 53; 
 273 29; 274 5; 275 3; 276 1; 277 2; 
 278 3; 279 9; 280 3; 281 2; 282 1; 
 283 1; 284 0; 285 1; 286 1; 287 6; 
 288 2; 289 4; 290 6; 291 24; 292 8; 
 293 5; 294 2; 295 1; 296 0; 297 1; 
 298 1; 299 0; 300 1; 301 1; 302 1; 
 303 2; 304 4; 305 29; 306 12; 307 7; 
 308 2; 309 1; 310 1; 311 1; 312 1; 
 313 1; 314 1; 315 1; 316 1; 317 9; 
 318 6; 319 55; 320 23; 321 10; 322 3; 
 323 2; 324 1; 325 1; 326 1; 327 1; 
 328 0; 329 1; 330 2; 331 56; 332 37; 
 333 17; 334 6; 335 2; 336 1; 337 1; 
 338 0; 339 0; 340 0; 341 0; 342 0; 
 343 1; 344 1; 345 6; 346 4; 347 3; 
 348 1; 349 1; 350 1; 351 0; 352 0; 
 353 0; 354 0; 355 0; 356 0; 357 0; 
 358 0; 359 2; 360 21; 361 548; 362 196; 
 363 98; 364 23; 365 6; 366 2; 367 1; 
 368 0; 369 0; 370 0; 371 0; 372 0; 
 373 2; 374 1; 375 0; 376 0; 377 5; 
 378 3; 379 2; 380 1; 381 1; 382 0; 
 383 0; 384 0; 385 0; 386 0; 387 0; 
 388 0; 389 0; 390 0; 391 0; 392 0; 
 393 1; 394 0; 395 0; 396 0; 398 0; 
 399 0; 400 0; 401 0; 402 0; 403 0; 
 404 0; 405 1; 406 1; 407 1; 408 1; 
 409 0; 410 0; 413 0; 414 0; 415 0; 
 417 0; 419 0; 420 0; 421 1; 422 0; 
 423 0; 424 0; 433 1; 434 1; 435 6; 
 436 3; 437 2; 438 1; 439 0; 440 0; 
 446 0; 449 0; 450 1; 451 5; 452 2; 
 453 1; 454 0; 460 0; 462 0; 463 3; 
 464 2; 465 1; 466 1; 467 0; 472 0; 
 475 0; 476 0; 477 0; 481 0; 487 0; 
 488 0; 492 0; 499 0; 512 0; 516 0; 
 525 1; 526 0; 527 0; 531 0; 539 1; 
 540 0; 553 0; 564 0; 565 1; 566 1; 
 567 1; 568 0; 572 0; 

Name: M001175_A274009-101-xxx_NA_975423,06_TRUE_MDN35_FAME_beta-Alanyl-histidine (4TMS)
Synon: MST N: beta-Alanyl-histidine (4TMS)
Synon: RI: 975423,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A274009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A274009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001175_NA_correct
Synon: METB N: beta-Alanyl-histidine
Synon: METB InChI: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-7H,1-3,10H2,(H,13,14)(H,15,16)/t6?,7-/m0/s1
Synon: METB InChIKey: LPRWJQIYUVKYCW-MLWJPKLSSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ad1d7a74-8260-4eff-aea0-15d639c4b275.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H46N4O3Si4
MW: 514,958
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2389
Num Peaks: 322
 70 97; 71 36; 72 160; 76 47; 77 53; 
 78 7; 79 13; 80 17; 81 107; 82 89; 
 83 48; 84 89; 85 63; 86 1000; 88 45; 
 89 11; 90 4; 91 4; 92 6; 93 25; 
 94 27; 95 30; 96 14; 97 10; 98 50; 
 99 64; 100 575; 101 81; 102 137; 103 31; 
 104 11; 105 9; 106 5; 107 14; 108 9; 
 109 8; 110 28; 111 17; 112 41; 113 46; 
 114 63; 115 50; 116 84; 117 61; 118 19; 
 119 21; 120 9; 121 29; 122 8; 123 8; 
 124 20; 125 22; 126 33; 127 13; 128 41; 
 129 18; 130 466; 131 146; 132 99; 133 144; 
 134 54; 135 25; 136 11; 137 10; 138 11; 
 139 30; 140 18; 141 19; 142 145; 143 25; 
 144 21; 145 10; 146 423; 150 16; 151 35; 
 152 14; 153 227; 154 385; 155 94; 156 33; 
 157 10; 158 31; 159 12; 160 30; 161 19; 
 162 9; 163 8; 164 6; 165 40; 166 86; 
 167 570; 168 100; 169 33; 170 14; 171 6; 
 172 85; 173 28; 174 871; 175 162; 176 278; 
 177 49; 178 24; 179 18; 180 71; 181 37; 
 182 207; 183 43; 184 15; 186 6; 187 3; 
 188 17; 189 11; 190 12; 191 18; 192 12; 
 193 45; 194 38; 195 21; 196 7; 197 5; 
 198 3; 199 6; 200 10; 201 12; 202 13; 
 203 5; 204 9; 205 28; 206 108; 207 28; 
 208 41; 209 10; 210 7; 211 7; 212 5; 
 213 6; 214 21; 215 46; 216 16; 217 18; 
 218 41; 219 9; 220 10; 221 4; 222 9; 
 223 10; 224 9; 225 9; 226 10; 227 7; 
 228 5; 229 4; 230 2; 231 169; 232 46; 
 233 20; 234 12; 235 4; 236 34; 237 20; 
 238 77; 239 85; 240 36; 241 22; 242 9; 
 243 3; 244 8; 245 6; 246 7; 247 2; 
 248 3; 249 2; 250 4; 251 10; 252 15; 
 253 10; 254 66; 255 20; 256 11; 257 5; 
 258 1; 263 1; 264 3; 265 2; 266 6; 
 267 56; 268 23; 269 10; 270 7; 271 4; 
 273 1; 276 1; 278 1; 279 1; 280 18; 
 281 9; 282 47; 283 42; 284 81; 285 23; 
 286 7; 287 2; 288 1; 289 1; 290 1; 
 291 1; 292 17; 293 4; 294 3; 295 1; 
 296 52; 297 14; 298 15; 299 6; 300 42; 
 301 10; 302 4; 304 3; 305 2; 307 4; 
 308 10; 309 11; 310 13; 311 3; 312 5; 
 313 13; 314 5; 315 2; 316 1; 320 3; 
 321 1; 322 6; 323 12; 324 8; 325 3; 
 326 11; 327 3; 328 3; 329 4; 330 2; 
 331 2; 332 1; 333 1; 336 13; 337 4; 
 338 11; 339 2; 343 1; 347 0; 348 0; 
 349 0; 351 3; 352 1; 353 2; 354 17; 
 355 8; 356 7; 357 4; 358 2; 360 1; 
 362 0; 366 1; 367 1; 370 18; 371 13; 
 372 7; 380 1; 381 5; 382 35; 383 31; 
 384 14; 385 6; 386 2; 387 1; 390 0; 
 395 1; 396 2; 397 6; 398 59; 399 25; 
 400 12; 401 2; 402 1; 403 1; 409 12; 
 410 152; 411 74; 412 34; 413 18; 414 6; 
 415 2; 423 1; 426 1; 427 6; 428 2; 
 429 0; 441 1; 442 1; 449 1; 452 1; 
 456 1; 461 1; 463 1; 467 1; 469 1; 
 470 1; 473 1; 479 0; 485 0; 495 0; 
 497 2; 498 25; 499 166; 500 104; 501 53; 
 502 17; 503 5; 504 1; 505 0; 507 0; 
 532 0; 549 0; 

Name: M001185_A274010-101-xxx_NA_882696,81_TRUE_MDN35_FAME_alpha-D-Galactopyranosyl-(1,4)-D-galactopyranoside (1MEOX) (8TMS) MP
Synon: MST N: alpha-D-Galactopyranosyl-(1,4)-D-galactopyranoside (1MEOX) (8TMS) MP
Synon: RI: 882696,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A274010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A274010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001185_NA_correct
Synon: METB N: alpha-D-Galactopyranosyl-(1,4)-D-galactopyranoside
Synon: METB KEGG: C01083
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12?/m1/s1
Synon: METB InChIKey: HDTRYLNUVZCQOY-LEXONECFSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/facfc60c-8da5-488f-b7a1-165f1d72b8c2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2390
Num Peaks: 522
 70 21; 71 17; 72 67; 76 24; 80 7; 
 81 70; 82 22; 83 20; 84 12; 85 29; 
 86 18; 87 27; 88 18; 89 243; 90 22; 
 91 14; 92 2; 93 2; 94 4; 95 7; 
 96 5; 97 33; 98 8; 99 28; 100 55; 
 101 87; 102 49; 103 841; 104 81; 105 122; 
 106 15; 107 7; 108 3; 109 29; 110 10; 
 111 21; 112 9; 113 38; 114 40; 115 43; 
 116 43; 117 473; 118 52; 119 43; 120 5; 
 121 4; 122 2; 123 2; 124 3; 125 6; 
 126 8; 127 28; 128 19; 129 727; 130 110; 
 131 145; 132 25; 133 303; 134 43; 135 26; 
 136 4; 137 3; 138 5; 139 13; 140 8; 
 141 24; 142 32; 143 120; 144 20; 145 43; 
 146 10; 150 21; 151 12; 152 7; 153 18; 
 154 10; 155 120; 156 28; 157 123; 158 32; 
 159 23; 160 263; 161 65; 162 18; 163 46; 
 164 9; 165 5; 166 3; 167 6; 168 14; 
 169 515; 170 81; 171 43; 172 15; 173 34; 
 174 15; 175 23; 176 6; 177 17; 178 5; 
 179 4; 180 7; 181 8; 182 6; 183 15; 
 184 7; 185 8; 186 18; 187 11; 188 6; 
 189 127; 190 36; 191 230; 192 44; 193 22; 
 194 4; 195 5; 196 7; 197 5; 198 8; 
 199 12; 200 7; 201 13; 202 8; 203 46; 
 204 1000; 205 465; 206 143; 207 53; 208 10; 
 209 5; 210 40; 211 9; 212 6; 213 3; 
 214 6; 215 24; 216 38; 217 920; 218 214; 
 219 98; 220 18; 221 46; 222 12; 223 9; 
 224 3; 225 3; 226 3; 227 15; 228 10; 
 229 58; 230 39; 231 78; 232 29; 233 42; 
 234 14; 235 8; 236 3; 237 3; 238 2; 
 239 3; 240 10; 241 22; 242 13; 243 186; 
 244 64; 245 57; 246 24; 247 24; 248 8; 
 249 4; 250 2; 251 2; 252 2; 253 3; 
 254 6; 255 9; 256 16; 257 21; 258 9; 
 259 36; 260 12; 261 9; 262 16; 263 8; 
 264 4; 265 11; 266 4; 267 3; 268 10; 
 269 18; 270 14; 271 191; 272 52; 273 29; 
 274 17; 275 8; 276 10; 277 6; 278 5; 
 279 5; 280 2; 281 2; 282 1; 283 3; 
 284 3; 285 3; 286 5; 287 5; 288 3; 
 289 7; 290 4; 291 26; 292 10; 293 7; 
 294 3; 295 2; 296 1; 297 2; 298 1; 
 299 2; 300 38; 301 11; 302 7; 303 4; 
 304 11; 305 39; 306 17; 307 14; 308 5; 
 309 3; 310 1; 311 1; 312 1; 313 2; 
 314 2; 315 2; 316 3; 317 17; 318 14; 
 319 260; 320 94; 321 46; 322 12; 323 4; 
 324 2; 325 1; 326 1; 327 1; 328 2; 
 329 2; 330 4; 331 45; 332 28; 333 17; 
 334 7; 335 4; 336 2; 337 2; 338 1; 
 339 1; 340 1; 341 1; 342 2; 343 6; 
 344 5; 345 10; 346 6; 347 4; 348 2; 
 349 1; 350 1; 351 1; 352 1; 353 0; 
 354 1; 355 1; 356 1; 357 1; 358 4; 
 359 7; 360 16; 361 664; 362 236; 363 121; 
 364 37; 365 14; 366 4; 367 2; 368 1; 
 369 1; 370 1; 371 1; 372 1; 373 8; 
 374 11; 375 5; 376 5; 377 3; 378 2; 
 379 2; 380 1; 381 1; 382 1; 383 1; 
 384 1; 385 2; 386 1; 387 1; 388 1; 
 389 2; 390 13; 391 6; 392 3; 393 3; 
 394 1; 395 1; 396 1; 397 1; 398 1; 
 399 1; 400 1; 401 1; 402 1; 403 1; 
 404 1; 405 1; 406 1; 407 2; 408 2; 
 409 5; 410 2; 411 1; 412 1; 413 1; 
 414 1; 415 1; 416 1; 417 1; 418 1; 
 419 1; 420 1; 421 2; 422 1; 423 1; 
 424 1; 425 0; 426 1; 427 2; 428 1; 
 429 1; 430 1; 431 1; 432 1; 433 2; 
 434 2; 435 4; 436 3; 437 2; 438 1; 
 439 0; 440 0; 441 0; 442 0; 443 0; 
 444 0; 445 1; 446 1; 447 1; 448 3; 
 449 3; 450 5; 451 31; 452 15; 453 8; 
 454 3; 455 1; 456 0; 457 0; 458 0; 
 459 0; 460 0; 461 0; 462 1; 463 5; 
 464 9; 465 4; 466 3; 467 1; 468 1; 
 469 0; 470 0; 471 0; 472 0; 473 0; 
 474 1; 475 2; 476 1; 477 1; 478 2; 
 479 3; 480 16; 481 8; 482 4; 483 2; 
 484 1; 485 0; 486 0; 487 0; 488 0; 
 489 0; 490 0; 491 0; 492 0; 493 0; 
 494 0; 495 0; 496 0; 497 0; 498 0; 
 499 0; 500 0; 501 0; 502 0; 503 0; 
 504 0; 505 0; 506 0; 507 0; 508 0; 
 509 0; 510 1; 511 1; 512 0; 513 0; 
 514 0; 515 0; 516 0; 517 1; 518 1; 
 519 0; 520 0; 521 0; 522 0; 523 0; 
 524 0; 525 0; 526 1; 527 0; 528 0; 
 529 0; 530 0; 531 0; 532 0; 533 0; 
 534 0; 535 0; 536 0; 537 0; 538 1; 
 539 3; 540 2; 541 1; 542 1; 543 0; 
 544 0; 545 0; 546 0; 547 0; 548 0; 
 549 0; 550 1; 551 0; 552 0; 553 1; 
 554 1; 555 1; 556 1; 557 0; 558 0; 
 559 0; 560 0; 561 0; 562 0; 563 0; 
 564 0; 565 1; 566 4; 567 3; 568 2; 
 569 1; 570 1; 571 0; 572 0; 573 0; 
 574 0; 575 0; 576 0; 577 0; 578 0; 
 579 0; 580 0; 581 0; 582 0; 583 0; 
 584 0; 585 0; 586 0; 587 0; 588 0; 
 589 0; 590 0; 591 0; 592 0; 593 0; 
 594 0; 595 0; 596 0; 597 1; 598 7; 
 599 6; 600 3; 

Name: M001097_A274011-101-xxx_NA_907269_TRUE_MDN35_FAME_Lactobionic acid (TMS) BP
Synon: MST N: Lactobionic acid (TMS) BP
Synon: RI: 907269
Synon: RI MDN35 FAME: TRUE
Synon: MST: A274011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A274011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001097_NA_correct
Synon: METB N: 4-(beta-D-Galactosido)-D-gluconic acid
Synon: METB N: 4-O-beta-D-galactopyranosyl-D-gluconic acid
Synon: METB N: lactobionic acid
Synon: METB N: Lactobionic acid
Synon: METB InChI: InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1
Synon: METB InChIKey: JYTUSYBCFIZPBE-AMTLMPIISA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fb6e44a5-fed7-4915-8006-709a4b569629.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C39H94O12Si9
MW: 1.007,927
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2391
Num Peaks: 355
 70 12; 71 12; 72 41; 76 25; 77 24; 
 78 2; 79 8; 80 2; 81 59; 82 6; 
 83 11; 84 3; 85 16; 86 4; 87 14; 
 88 6; 89 41; 90 4; 91 4; 92 1; 
 93 1; 94 2; 95 4; 96 1; 97 19; 
 98 3; 99 18; 100 3; 101 60; 102 42; 
 103 315; 104 31; 105 17; 106 1; 107 3; 
 108 1; 109 11; 110 1; 111 15; 112 2; 
 113 23; 114 4; 115 22; 116 27; 117 124; 
 118 14; 119 17; 120 2; 121 2; 122 0; 
 123 1; 124 1; 125 5; 126 2; 127 15; 
 128 4; 129 323; 130 56; 131 74; 132 12; 
 133 119; 134 17; 135 13; 136 2; 137 2; 
 138 1; 139 4; 140 2; 141 12; 142 11; 
 143 81; 144 11; 145 20; 146 4; 150 8; 
 151 7; 152 1; 153 11; 154 4; 155 36; 
 156 8; 157 45; 158 7; 159 9; 160 2; 
 161 8; 162 2; 163 11; 164 2; 165 1; 
 166 0; 168 1; 169 108; 170 18; 171 20; 
 172 3; 173 11; 174 2; 175 9; 176 2; 
 177 11; 178 2; 179 2; 180 1; 181 2; 
 182 1; 183 7; 184 2; 185 4; 186 1; 
 187 4; 188 1; 189 53; 190 15; 191 70; 
 192 13; 193 7; 194 1; 195 3; 196 1; 
 197 12; 198 3; 199 7; 200 2; 201 7; 
 202 2; 203 18; 204 1000; 205 207; 206 92; 
 207 21; 208 4; 209 2; 210 1; 211 2; 
 212 1; 213 1; 214 0; 215 10; 216 4; 
 217 250; 218 61; 219 32; 220 19; 221 21; 
 222 5; 223 3; 224 1; 225 1; 226 0; 
 227 4; 228 1; 229 16; 230 17; 231 27; 
 232 8; 233 11; 234 3; 235 4; 236 1; 
 237 1; 238 0; 239 1; 240 0; 241 3; 
 242 2; 243 48; 244 13; 245 18; 246 5; 
 247 5; 248 2; 249 1; 250 1; 251 1; 
 252 0; 253 0; 255 2; 256 1; 257 12; 
 258 3; 259 31; 260 7; 261 4; 262 1; 
 263 2; 264 1; 265 2; 266 1; 267 1; 
 268 0; 269 2; 270 1; 271 26; 272 7; 
 273 7; 274 2; 275 1; 276 0; 277 1; 
 278 1; 279 1; 280 0; 281 0; 285 1; 
 286 1; 287 4; 288 1; 289 2; 290 1; 
 291 8; 292 10; 293 4; 294 2; 295 1; 
 296 0; 297 0; 298 0; 299 0; 301 0; 
 302 0; 303 1; 304 2; 305 18; 306 7; 
 307 4; 308 1; 309 1; 310 0; 311 1; 
 312 0; 313 1; 314 0; 315 1; 316 1; 
 317 8; 318 4; 319 17; 320 6; 321 3; 
 322 1; 323 0; 324 0; 325 0; 327 0; 
 328 0; 329 0; 330 0; 331 11; 332 8; 
 333 9; 334 3; 335 2; 336 1; 337 1; 
 338 0; 339 0; 342 0; 343 1; 344 0; 
 345 3; 346 1; 347 2; 348 1; 349 2; 
 350 1; 351 4; 352 1; 353 1; 354 0; 
 356 0; 357 0; 358 1; 359 14; 360 7; 
 361 37; 362 12; 363 6; 364 2; 365 1; 
 371 0; 373 0; 375 0; 376 1; 377 9; 
 378 4; 379 2; 380 1; 381 0; 383 0; 
 385 0; 393 1; 394 1; 395 1; 396 0; 
 399 0; 401 1; 402 0; 403 0; 404 0; 
 405 1; 406 0; 407 1; 408 1; 409 0; 
 419 0; 420 0; 421 0; 422 0; 423 0; 
 424 0; 427 1; 428 0; 429 0; 433 1; 
 434 0; 435 1; 436 0; 437 0; 438 0; 
 449 0; 450 1; 451 6; 452 3; 453 2; 
 454 1; 455 0; 457 0; 459 0; 466 1; 
 467 2; 468 1; 469 1; 493 0; 494 3; 
 495 18; 496 11; 497 5; 498 2; 499 1; 
 500 0; 502 0; 536 1; 537 4; 538 3; 
 539 3; 540 2; 541 1; 542 0; 543 0; 
 569 0; 581 0; 582 0; 583 0; 584 0; 

Name: M001098_A274012-101-xxx_NA_941553,19_TRUE_MDN35_FAME_Prostaglandin D2 (1MEOX) (3TMS) BP
Synon: MST N: Prostaglandin D2 (1MEOX) (3TMS) BP
Synon: RI: 941553,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A274012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A274012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001098_NA_correct
Synon: METB N: (5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate
Synon: METB N: (5Z,13E,15S)-9alpha,15-dihydroxy-11-oxoprosta-5,13-dien-1-oic acid
Synon: METB N: 11-Dehydroprostaglandin F2-alpha
Synon: METB N: PGD2
Synon: METB N: prostaglandin D2
Synon: METB N: Prostaglandin D2
Synon: METB KEGG: C00696
Synon: METB InChI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1
Synon: METB InChIKey: BHMBVRSPMRCCGG-OUTUXVNYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8434f65b-b7cd-418d-b72b-bd5c43fbfee0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C30H59NO5Si3
MW: 598,051
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2392
Num Peaks: 438
 70 58; 71 240; 72 199; 76 288; 77 392; 
 78 104; 79 469; 80 164; 81 492; 82 58; 
 83 119; 84 45; 86 51; 87 44; 88 19; 
 89 1000; 90 105; 91 592; 92 122; 93 227; 
 94 76; 95 122; 96 31; 97 71; 98 77; 
 99 236; 100 64; 101 190; 102 53; 103 413; 
 104 101; 105 373; 106 126; 107 124; 108 52; 
 109 179; 110 60; 111 88; 112 19; 113 89; 
 114 45; 115 158; 116 164; 117 512; 118 167; 
 119 201; 120 71; 121 87; 122 39; 123 80; 
 124 42; 125 32; 126 42; 127 74; 128 86; 
 129 626; 130 332; 131 371; 132 132; 133 417; 
 134 94; 135 80; 136 38; 137 33; 138 13; 
 139 39; 140 51; 141 82; 142 249; 143 249; 
 144 133; 145 185; 146 70; 150 33; 151 71; 
 152 55; 153 52; 154 62; 155 184; 156 99; 
 157 114; 158 83; 159 107; 160 64; 161 53; 
 162 34; 163 57; 164 28; 165 54; 166 52; 
 167 100; 168 86; 169 108; 170 98; 171 100; 
 172 72; 173 221; 174 63; 175 39; 176 21; 
 177 24; 178 34; 179 59; 180 59; 181 112; 
 182 131; 183 111; 184 50; 185 52; 186 48; 
 187 60; 188 56; 189 39; 190 43; 191 77; 
 192 35; 193 34; 194 51; 195 45; 196 82; 
 197 73; 198 71; 199 626; 200 185; 201 99; 
 202 35; 203 62; 204 54; 205 44; 206 110; 
 207 55; 208 33; 209 21; 210 20; 211 25; 
 212 33; 213 32; 214 66; 215 57; 216 30; 
 217 62; 218 49; 219 36; 220 40; 221 38; 
 222 35; 223 26; 224 97; 225 42; 226 24; 
 227 12; 228 15; 229 17; 230 39; 231 22; 
 232 24; 233 19; 234 20; 235 14; 236 31; 
 237 31; 238 22; 239 12; 240 15; 241 11; 
 242 25; 243 37; 244 19; 245 20; 246 17; 
 247 14; 248 16; 249 11; 250 10; 251 9; 
 252 12; 253 37; 254 20; 255 11; 256 29; 
 257 12; 258 9; 259 6; 260 12; 261 12; 
 262 16; 263 18; 264 11; 265 5; 266 6; 
 267 7; 268 8; 269 11; 270 13; 271 6; 
 272 58; 273 24; 274 21; 275 10; 276 68; 
 277 22; 278 22; 279 9; 280 10; 281 5; 
 282 4; 283 1; 284 3; 285 3; 286 11; 
 287 12; 288 15; 289 6; 290 14; 291 11; 
 292 8; 293 5; 294 13; 295 14; 296 145; 
 297 43; 298 19; 299 6; 300 2; 301 2; 
 302 4; 303 3; 304 6; 305 7; 306 5; 
 307 2; 308 26; 309 10; 310 5; 311 3; 
 312 4; 313 7; 314 30; 315 11; 316 16; 
 317 6; 318 5; 319 3; 320 9; 321 10; 
 322 6; 323 4; 324 3; 325 2; 326 18; 
 327 9; 328 8; 329 3; 330 5; 331 2; 
 332 9; 333 12; 334 7; 335 4; 336 2; 
 337 1; 338 3; 339 1; 340 16; 341 6; 
 342 3; 343 2; 344 2; 345 3; 346 27; 
 347 9; 348 6; 349 4; 350 3; 351 2; 
 352 3; 353 6; 354 3; 355 1; 356 4; 
 357 2; 358 2; 359 3; 360 2; 361 5; 
 362 5; 363 5; 364 10; 365 9; 366 130; 
 367 54; 368 22; 369 4; 370 4; 371 1; 
 372 2; 374 1; 375 2; 376 4; 377 3; 
 378 8; 379 7; 380 10; 381 4; 382 4; 
 383 1; 384 2; 385 3; 386 19; 387 10; 
 388 6; 389 4; 390 4; 391 2; 392 2; 
 393 2; 394 3; 395 2; 396 2; 397 2; 
 398 11; 399 5; 400 1; 402 2; 403 3; 
 404 21; 405 12; 406 12; 407 6; 408 3; 
 409 4; 410 5; 411 3; 412 3; 413 1; 
 414 0; 418 1; 419 2; 420 1; 421 0; 
 422 10; 423 64; 424 37; 425 14; 426 5; 
 431 0; 433 0; 434 1; 435 9; 436 65; 
 437 34; 438 18; 439 5; 440 3; 444 0; 
 447 1; 448 1; 450 1; 451 1; 452 1; 
 453 1; 454 1; 457 1; 460 4; 461 3; 
 462 1; 464 2; 466 2; 467 2; 468 1; 
 470 0; 473 1; 475 5; 476 36; 477 24; 
 478 12; 479 4; 480 3; 481 3; 482 2; 
 483 1; 484 1; 485 1; 486 0; 487 0; 
 488 1; 489 0; 490 1; 492 5; 493 5; 
 494 16; 495 15; 496 7; 497 3; 498 2; 
 500 1; 501 0; 505 0; 506 2; 507 2; 
 508 2; 510 1; 520 0; 522 1; 524 2; 
 525 17; 526 86; 527 63; 528 28; 529 8; 
 530 3; 531 1; 538 2; 541 0; 550 3; 
 551 1; 553 1; 555 1; 564 0; 565 8; 
 566 27; 567 23; 568 11; 569 3; 571 1; 
 574 0; 576 1; 581 5; 582 20; 583 15; 
 584 7; 585 1; 591 1; 592 0; 595 0; 
 597 1; 598 1; 600 1; 

Name: M001184_A274013-101-xxx_NA_868384,19_TRUE_MDN35_FAME_alpha-D-Mannopyranosyl-(1,2)-D-mannopyranose (1MEOX) (8TMS) MP
Synon: MST N: alpha-D-Mannopyranosyl-(1,2)-D-mannopyranose (1MEOX) (8TMS) MP
Synon: RI: 868384,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A274013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A274013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001184_NA_correct
Synon: METB N: alpha-D-Mannopyranosyl-(1,2)-D-mannopyranose
Synon: METB KEGG: C01083
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11-,12?/m1/s1
Synon: METB InChIKey: HDTRYLNUVZCQOY-JQRBOTEBSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4bda645b-74bb-444b-a41b-e939aa42cf8a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2393
Num Peaks: 387
 70 16; 71 15; 72 53; 76 21; 77 22; 
 78 2; 79 4; 80 9; 81 44; 82 103; 
 83 81; 84 11; 85 21; 86 7; 87 17; 
 88 11; 89 166; 90 14; 91 10; 92 3; 
 93 2; 94 4; 95 3; 96 2; 97 11; 
 98 5; 99 18; 100 41; 101 62; 102 19; 
 103 1000; 104 94; 105 57; 106 8; 107 3; 
 108 2; 109 20; 110 6; 111 14; 112 12; 
 113 27; 114 11; 115 22; 116 30; 117 354; 
 118 35; 119 28; 120 3; 121 2; 122 1; 
 123 1; 124 2; 125 4; 126 20; 127 43; 
 128 14; 129 506; 130 65; 131 97; 132 16; 
 133 193; 134 25; 135 16; 136 3; 137 2; 
 138 3; 139 8; 140 7; 141 12; 142 50; 
 143 67; 144 14; 145 24; 146 6; 150 12; 
 151 7; 152 4; 153 10; 154 11; 155 29; 
 156 16; 157 379; 158 81; 159 30; 160 41; 
 161 35; 162 6; 163 26; 164 5; 165 3; 
 166 3; 167 3; 168 7; 169 183; 170 30; 
 171 19; 172 12; 173 118; 174 50; 175 27; 
 176 6; 177 12; 178 3; 179 2; 180 3; 
 181 5; 182 3; 183 14; 184 5; 185 5; 
 186 13; 187 10; 188 3; 189 102; 190 26; 
 191 265; 192 44; 193 21; 194 4; 195 2; 
 196 7; 197 3; 198 6; 199 6; 200 4; 
 201 14; 202 7; 203 24; 204 400; 205 481; 
 206 110; 207 46; 208 8; 209 4; 210 4; 
 211 2; 212 2; 213 1; 214 8; 215 10; 
 216 11; 217 476; 218 106; 219 47; 220 9; 
 221 25; 222 7; 223 5; 224 2; 225 1; 
 226 1; 227 4; 228 5; 229 71; 230 25; 
 231 27; 232 8; 233 38; 234 10; 235 9; 
 236 3; 237 2; 238 1; 239 2; 240 3; 
 241 6; 242 6; 243 61; 244 43; 245 24; 
 246 64; 247 21; 248 8; 249 3; 250 2; 
 251 2; 252 1; 253 1; 254 1; 255 4; 
 256 6; 257 8; 258 3; 259 14; 260 9; 
 261 4; 262 3; 263 5; 264 2; 265 5; 
 266 2; 267 1; 268 10; 269 9; 270 9; 
 271 53; 272 15; 273 10; 274 10; 275 5; 
 276 9; 277 19; 278 9; 279 4; 280 2; 
 281 1; 283 1; 286 1; 287 4; 288 2; 
 290 2; 291 17; 292 6; 293 5; 294 2; 
 295 1; 297 0; 298 0; 300 28; 301 7; 
 302 4; 303 2; 304 4; 305 19; 306 9; 
 307 104; 308 30; 309 14; 310 3; 311 1; 
 312 1; 313 0; 314 1; 315 1; 316 1; 
 317 6; 318 9; 319 622; 320 187; 321 91; 
 322 19; 323 6; 324 1; 325 1; 326 1; 
 327 0; 328 2; 329 1; 330 1; 331 13; 
 332 7; 333 5; 334 1; 335 1; 339 0; 
 340 1; 341 1; 342 1; 343 2; 344 1; 
 345 5; 346 3; 347 2; 348 2; 349 1; 
 355 1; 356 1; 357 0; 358 2; 359 3; 
 360 6; 361 155; 362 53; 363 24; 364 6; 
 365 3; 366 1; 373 1; 374 1; 375 0; 
 376 0; 377 1; 378 1; 379 1; 380 0; 
 384 1; 386 0; 388 1; 389 1; 390 18; 
 391 7; 392 3; 393 2; 394 0; 395 0; 
 396 0; 397 0; 405 1; 407 1; 408 1; 
 409 1; 410 1; 413 0; 414 0; 415 0; 
 416 0; 417 1; 419 1; 420 0; 421 1; 
 423 1; 429 0; 430 0; 431 0; 435 2; 
 436 1; 437 0; 439 0; 440 0; 442 0; 
 443 0; 447 1; 448 1; 450 1; 451 4; 
 452 2; 453 1; 456 0; 457 1; 464 0; 
 465 0; 467 1; 468 0; 470 0; 471 1; 
 474 0; 475 1; 477 0; 479 2; 480 20; 
 481 12; 482 6; 483 2; 488 0; 492 0; 
 497 0; 503 0; 504 0; 508 1; 511 0; 
 513 0; 517 0; 525 0; 526 1; 528 0; 
 530 0; 532 1; 534 0; 536 0; 538 0; 
 539 0; 540 0; 541 0; 542 0; 543 0; 
 546 0; 547 0; 552 0; 553 0; 558 1; 
 562 0; 567 0; 568 0; 572 0; 576 0; 
 578 0; 580 0; 583 1; 585 0; 588 0; 
 589 0; 590 0; 591 0; 592 0; 595 0; 
 597 0; 598 0; 

Name: M000000_A274014-101-xxx_NA_948901,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 948901,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A274014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A274014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d8196cbf-ceff-4ba3-9184-a9682b7f36e3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2394
Num Peaks: 492
 70 16; 71 21; 72 88; 76 82; 77 98; 
 78 19; 79 19; 80 4; 81 10; 82 10; 
 83 47; 84 21; 85 54; 86 9; 88 20; 
 89 277; 90 34; 91 144; 92 32; 93 26; 
 94 5; 95 19; 96 19; 97 6; 98 8; 
 99 40; 100 8; 101 143; 102 43; 103 86; 
 104 37; 105 57; 106 11; 107 21; 108 6; 
 109 15; 110 6; 111 9; 112 2; 113 367; 
 114 26; 115 107; 116 36; 117 186; 118 37; 
 119 230; 120 57; 121 29; 122 9; 123 9; 
 124 6; 125 10; 126 4; 127 17; 128 25; 
 129 211; 130 56; 131 138; 132 107; 133 227; 
 134 40; 135 126; 136 22; 137 36; 138 6; 
 139 6; 140 3; 141 9; 142 6; 143 71; 
 144 21; 145 74; 146 24; 150 37; 151 34; 
 152 10; 153 8; 154 5; 155 17; 156 8; 
 157 19; 158 18; 159 34; 160 50; 161 97; 
 162 36; 163 83; 164 18; 165 32; 166 15; 
 167 22; 168 5; 169 10; 170 5; 171 635; 
 172 92; 173 92; 174 34; 175 394; 176 96; 
 177 140; 178 68; 179 70; 180 23; 181 14; 
 182 6; 183 3; 184 2; 185 8; 186 6; 
 187 112; 188 34; 189 77; 190 83; 191 139; 
 192 56; 193 63; 194 18; 195 27; 196 15; 
 197 6; 198 2; 199 4; 200 2; 201 16; 
 202 11; 203 72; 204 53; 205 144; 206 170; 
 207 58; 208 21; 209 25; 210 9; 211 6; 
 212 3; 213 4; 214 3; 215 10; 216 16; 
 217 55; 218 245; 219 166; 220 190; 221 152; 
 222 257; 223 70; 224 19; 225 6; 226 3; 
 227 2; 228 2; 229 5; 230 6; 231 24; 
 232 32; 233 129; 234 112; 235 78; 236 48; 
 237 84; 238 23; 239 20; 240 6; 241 3; 
 242 3; 243 4; 244 8; 245 365; 246 95; 
 247 102; 248 153; 249 786; 250 185; 251 156; 
 252 181; 253 40; 254 11; 255 3; 256 1; 
 257 1; 258 1; 259 11; 260 5; 261 16; 
 262 17; 263 90; 264 49; 265 33; 266 193; 
 267 44; 268 14; 269 3; 270 1; 271 2; 
 272 1; 273 4; 274 11; 275 181; 276 48; 
 277 50; 278 23; 279 1000; 280 235; 281 242; 
 282 46; 283 14; 284 2; 285 1; 286 0; 
 287 1; 288 1; 289 5; 290 4; 291 21; 
 292 10; 293 15; 294 13; 295 19; 296 31; 
 297 8; 298 3; 299 1; 300 1; 301 2; 
 302 5; 303 3; 304 8; 305 14; 306 9; 
 307 13; 308 6; 309 11; 310 5; 311 2; 
 312 1; 313 0; 314 0; 315 0; 316 0; 
 317 3; 318 4; 319 15; 320 8; 321 25; 
 322 16; 323 35; 324 18; 325 8; 326 3; 
 327 2; 328 1; 329 1; 330 1; 331 2; 
 332 4; 333 9; 334 7; 335 8; 336 5; 
 337 9; 338 50; 339 19; 340 8; 341 3; 
 342 1; 343 1; 344 0; 345 1; 346 2; 
 347 4; 348 6; 349 19; 350 16; 351 11; 
 352 7; 353 70; 354 22; 355 10; 356 3; 
 357 1; 358 1; 359 0; 360 0; 361 2; 
 362 2; 363 3; 364 11; 365 5; 366 5; 
 367 4; 368 17; 369 10; 370 4; 371 2; 
 372 1; 373 1; 374 1; 375 1; 376 2; 
 377 2; 378 2; 379 7; 380 10; 381 8; 
 382 4; 383 2; 384 1; 385 1; 386 1; 
 387 1; 388 1; 389 1; 390 2; 391 3; 
 392 4; 393 4; 394 18; 395 8; 396 13; 
 397 6; 398 3; 399 2; 400 1; 401 1; 
 402 1; 403 1; 404 1; 405 1; 406 1; 
 407 1; 408 2; 409 4; 410 5; 411 5; 
 412 3; 413 1; 414 1; 415 1; 416 1; 
 417 1; 418 1; 419 1; 420 3; 421 3; 
 422 2; 423 3; 424 14; 425 6; 426 3; 
 427 1; 428 1; 429 1; 430 1; 431 1; 
 432 1; 433 1; 434 1; 435 1; 436 1; 
 437 3; 438 33; 439 16; 440 7; 441 2; 
 442 1; 443 1; 444 1; 445 1; 446 1; 
 447 1; 448 1; 449 1; 450 1; 451 2; 
 452 2; 453 6; 454 3; 455 2; 456 1; 
 457 0; 458 1; 459 1; 460 1; 461 1; 
 462 1; 463 1; 464 1; 465 1; 466 1; 
 467 2; 468 11; 469 5; 470 2; 471 1; 
 472 0; 473 1; 474 0; 475 0; 476 0; 
 477 1; 478 1; 479 0; 480 1; 481 1; 
 482 1; 483 2; 484 1; 485 0; 486 0; 
 487 0; 488 0; 489 0; 490 0; 491 0; 
 492 0; 493 0; 494 0; 495 0; 496 0; 
 497 0; 498 0; 499 0; 500 0; 501 0; 
 502 0; 503 0; 504 0; 505 0; 506 0; 
 507 0; 509 0; 510 0; 511 0; 512 0; 
 513 0; 514 0; 515 0; 516 0; 517 0; 
 518 0; 519 0; 520 0; 521 0; 522 0; 
 523 0; 524 1; 525 16; 526 107; 527 90; 
 528 43; 529 17; 530 5; 531 2; 532 2; 
 533 2; 534 3; 535 2; 536 3; 537 2; 
 538 2; 539 2; 540 11; 541 68; 542 52; 
 543 24; 544 9; 545 3; 546 1; 547 2; 
 548 2; 549 3; 550 3; 551 3; 552 3; 
 553 3; 554 9; 555 87; 556 530; 557 278; 
 558 130; 559 42; 560 12; 561 3; 562 1; 
 563 0; 564 0; 566 0; 567 0; 570 0; 
 582 0; 583 0; 

Name: M000230_A275001-101-xxx_NA_883354,38_TRUE_MDN35_FAME_Spermine (6TMS)
Synon: MST N: Spermine (6TMS)
Synon: RI: 883354,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A275001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A275001-101-xxx_
Synon: MST SEL MASS: 144|116|174|160|329
Synon: METB: M000230_no_preferred
Synon: METB N: 4,9-diaza-1,12-dodecanediamine
Synon: METB N: 4,9-diazadodecane-1,12-diamine
Synon: METB N: Butane-1,4-diamine, N,N'-bis(3-aminopropyl)-
Synon: METB N: Gerontine
Synon: METB N: N,N'-bis(3-aminopropyl)-1,4-butanediamine
Synon: METB N: N,N'-Bis(3-aminopropyl)-1,4-butanediamine
Synon: METB N: N,N'-Bis(3-aminopropyl)-1,4-diaminobutane
Synon: METB N: N,N'-bis(3-aminopropyl)butane-1,4-diamine
Synon: METB N: N.N'- Bis83- aminopropyl)-1.4-butanediamine
Synon: METB N: spermine
Synon: METB N: Spermine
Synon: METB CAS: 71-44-3
Synon: METB KEGG: C00750
Synon: METB MAPMAN: spermine
Synon: METB InChI: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
Synon: METB InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Poly)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d70cca06-58a8-445b-87d2-8e4ebae6ae88.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C28H74N4Si6
MW: 635,428
CAS#: NA
Comment: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2397
Num Peaks: 129
 70 20; 71 11; 72 36; 76 2; 77 4; 
 80 2; 81 3; 82 13; 83 12; 84 159; 
 85 23; 86 535; 87 62; 88 34; 89 3; 
 90 1; 94 3; 96 13; 97 5; 98 22; 
 99 12; 100 233; 101 45; 102 104; 103 13; 
 104 4; 110 13; 111 5; 112 25; 113 11; 
 114 64; 115 56; 116 1000; 117 125; 118 41; 
 119 3; 122 1; 124 2; 125 2; 126 11; 
 127 5; 128 64; 129 134; 130 150; 131 32; 
 132 13; 133 2; 138 1; 139 2; 140 23; 
 141 11; 142 210; 143 43; 144 827; 145 109; 
 146 71; 152 2; 153 2; 154 31; 155 11; 
 156 256; 157 49; 158 30; 159 6; 160 300; 
 161 51; 162 23; 163 3; 166 1; 168 13; 
 169 6; 170 81; 171 16; 172 172; 173 36; 
 174 517; 175 94; 176 41; 177 5; 180 1; 
 182 11; 183 14; 184 12; 185 7; 186 43; 
 187 11; 188 13; 189 3; 190 1; 197 1; 
 198 2; 199 3; 200 5; 201 84; 202 22; 
 203 8; 204 2; 211 1; 213 2; 215 4; 
 216 1; 229 3; 237 3; 241 2; 242 2; 
 243 4; 244 2; 245 2; 255 2; 257 3; 
 259 8; 260 2; 269 2; 270 1; 271 3; 
 273 2; 299 14; 300 4; 301 2; 303 11; 
 304 3; 305 1; 329 42; 330 14; 331 7; 
 332 2; 343 3; 345 7; 346 2; 

Name: M000000_A275002-101-xxx_NA_949350,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 949350,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A275002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A275002-101-xxx_
Synon: MST SEL MASS: 129|395|408|203|483
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bcbb889a-e1de-4706-8139-cb98e3c7d3bc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2398
Num Peaks: 101
 70 36; 71 58; 76 27; 77 121; 78 42; 
 79 402; 80 190; 81 474; 82 97; 83 108; 
 85 39; 87 6; 91 130; 92 33; 93 180; 
 94 73; 95 295; 96 75; 97 66; 98 37; 
 99 23; 101 142; 105 35; 106 24; 107 95; 
 108 41; 109 108; 110 41; 111 33; 112 7; 
 113 7; 115 19; 116 89; 117 83; 119 52; 
 120 21; 121 93; 122 29; 123 78; 124 30; 
 125 14; 129 1000; 130 131; 131 189; 132 65; 
 134 25; 135 93; 136 24; 137 38; 138 9; 
 139 7; 145 31; 150 38; 151 28; 152 6; 
 153 7; 162 6; 163 34; 164 25; 165 11; 
 167 4; 175 47; 176 7; 177 13; 178 14; 
 179 6; 187 12; 201 57; 203 201; 211 5; 
 220 7; 237 21; 238 4; 249 5; 257 13; 
 263 32; 279 4; 281 6; 295 5; 297 5; 
 312 5; 313 4; 326 5; 337 11; 339 4; 
 351 4; 357 3; 368 3; 395 105; 396 39; 
 397 24; 408 55; 409 22; 410 10; 482 5; 
 483 25; 484 11; 485 7; 499 5; 510 4; 
 512 4; 

Name: M000000_A275003-101-xxx_NA_948300,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 948300,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A275003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A275003-101-xxx_
Synon: MST SEL MASS: 242|314|450|361|284
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fb5d5c65-398c-425a-a8ec-06aba5c650f5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2399
Num Peaks: 74
 72 68; 76 23; 77 34; 81 68; 85 28; 
 87 23; 89 192; 91 23; 99 34; 101 73; 
 103 429; 104 34; 105 45; 109 40; 111 23; 
 113 28; 115 28; 116 28; 117 203; 119 23; 
 129 469; 130 56; 131 130; 133 198; 134 23; 
 135 28; 143 79; 145 23; 151 23; 153 23; 
 155 45; 157 68; 160 23; 163 23; 169 260; 
 170 34; 171 23; 181 23; 183 28; 189 68; 
 203 28; 204 294; 205 90; 206 28; 207 23; 
 209 23; 211 34; 212 237; 213 51; 217 605; 
 218 141; 219 62; 221 23; 227 73; 229 28; 
 231 45; 232 85; 233 28; 241 102; 242 1000; 
 243 288; 244 79; 245 34; 271 73; 284 73; 
 285 28; 305 28; 314 463; 315 136; 316 51; 
 361 45; 450 85; 451 51; 452 23; 

Name: M000000_A275004-101-xxx_NA_947687,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 947687,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A275004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A275004-101-xxx_
Synon: MST SEL MASS: 204|217|361|243|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6129e707-5ea7-469b-8ef5-99b8c86d4240.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2400
Num Peaks: 101
 72 57; 81 35; 83 22; 84 44; 89 175; 
 90 22; 100 44; 101 53; 102 48; 103 592; 
 104 61; 105 101; 109 22; 113 18; 114 57; 
 115 35; 116 35; 117 228; 118 18; 119 31; 
 127 22; 129 395; 130 66; 131 105; 132 22; 
 133 219; 134 26; 135 26; 141 22; 142 26; 
 143 127; 144 22; 145 22; 155 35; 157 101; 
 158 22; 160 132; 161 39; 162 22; 163 35; 
 169 202; 170 44; 171 44; 172 22; 173 22; 
 175 18; 177 18; 189 114; 190 35; 191 197; 
 192 26; 193 35; 201 18; 203 35; 204 1000; 
 205 289; 206 101; 207 31; 215 22; 216 18; 
 217 662; 218 145; 219 92; 220 22; 221 31; 
 229 35; 230 22; 231 39; 232 26; 233 22; 
 234 48; 243 88; 244 31; 245 53; 246 18; 
 257 18; 261 22; 262 70; 263 22; 271 88; 
 272 22; 291 26; 292 22; 305 44; 306 22; 
 307 26; 319 136; 320 44; 331 22; 332 18; 
 333 35; 334 18; 360 18; 361 338; 362 132; 
 363 61; 364 18; 433 26; 451 22; 494 31; 
 495 22; 

Name: M000000_A275005-101-xxx_NA_947598,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 947598,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A275005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A275005-101-xxx_
Synon: MST SEL MASS: 411|75|97|111|103
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dc8d629f-3252-4aff-8f4e-265a1d638d00.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2401
Num Peaks: 15
 76 64; 77 64; 81 75; 83 268; 89 129; 
 91 115; 97 295; 103 335; 111 123; 129 68; 
 143 96; 279 116; 411 1000; 412 337; 413 83; 

Name: M000000_A275006-101-xxx_NA_948417,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 948417,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A275006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A275006-101-xxx_
Synon: MST SEL MASS: 361|279|245|204|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e85b6a71-2a94-49ae-9f0a-c4975e5c2040.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2402
Num Peaks: 257
 70 16; 72 117; 76 39; 77 164; 78 23; 
 82 31; 83 55; 84 39; 86 31; 87 8; 
 88 23; 89 328; 90 39; 91 62; 93 23; 
 94 8; 98 39; 99 16; 100 31; 101 47; 
 102 70; 103 344; 104 47; 105 109; 107 23; 
 109 23; 110 16; 113 102; 114 70; 115 62; 
 116 47; 117 188; 118 31; 119 78; 120 23; 
 122 8; 123 16; 127 16; 128 23; 129 250; 
 130 86; 131 117; 132 16; 133 234; 134 16; 
 135 70; 137 8; 143 172; 144 39; 145 39; 
 150 16; 151 23; 152 8; 153 16; 154 16; 
 155 8; 156 16; 157 55; 158 8; 159 23; 
 160 133; 161 62; 162 16; 163 47; 164 16; 
 165 16; 167 8; 168 23; 169 133; 170 31; 
 171 141; 172 47; 173 39; 174 47; 175 86; 
 176 16; 177 55; 178 23; 182 8; 184 16; 
 185 8; 186 8; 187 23; 188 8; 189 109; 
 190 47; 191 109; 192 16; 193 31; 194 16; 
 195 16; 198 16; 199 16; 203 39; 204 1000; 
 205 273; 206 117; 207 55; 208 8; 209 8; 
 210 8; 213 8; 214 8; 216 23; 218 39; 
 219 94; 220 55; 221 78; 222 62; 223 16; 
 227 8; 229 31; 231 23; 232 16; 233 55; 
 234 39; 235 23; 236 23; 237 16; 241 16; 
 242 31; 243 62; 244 31; 245 117; 246 31; 
 247 23; 248 39; 249 117; 250 31; 251 8; 
 252 31; 253 16; 254 8; 255 8; 256 23; 
 261 31; 262 31; 266 39; 267 8; 271 62; 
 272 16; 273 8; 274 8; 275 39; 276 8; 
 277 8; 278 8; 279 156; 280 47; 281 47; 
 282 16; 283 8; 285 8; 286 16; 287 8; 
 288 8; 289 8; 291 23; 292 31; 293 16; 
 294 8; 296 16; 302 8; 303 8; 304 16; 
 305 31; 306 8; 307 8; 309 8; 312 8; 
 314 23; 315 16; 317 8; 318 16; 319 55; 
 320 23; 321 16; 330 8; 331 16; 332 23; 
 333 47; 334 23; 335 23; 336 8; 338 8; 
 345 16; 347 8; 352 8; 353 16; 354 8; 
 357 8; 358 8; 359 16; 360 23; 361 234; 
 362 86; 363 39; 368 16; 376 8; 381 8; 
 384 8; 393 16; 394 8; 398 8; 404 23; 
 405 8; 406 8; 417 8; 423 8; 424 8; 
 425 8; 426 8; 430 8; 433 8; 444 8; 
 449 8; 451 8; 452 16; 453 8; 454 8; 
 455 8; 458 8; 463 16; 464 8; 468 16; 
 472 16; 473 8; 476 8; 477 8; 478 8; 
 486 8; 493 8; 494 39; 495 23; 496 16; 
 497 8; 515 8; 519 8; 524 8; 525 16; 
 526 23; 527 23; 528 16; 534 8; 541 16; 
 542 16; 555 23; 556 70; 557 39; 558 16; 
 559 8; 565 8; 568 8; 569 8; 573 8; 
 584 8; 596 8; 

Name: M000000_A275007-101-xxx_NA_951227,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 951227,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A275007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A275007-101-xxx_
Synon: MST SEL MASS: 556|541|279|526|249
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6f0ff638-2238-4738-974b-749aa4bd9b03.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2403
Num Peaks: 42
 89 101; 101 75; 103 101; 117 75; 129 101; 
 133 75; 171 75; 191 75; 204 151; 205 101; 
 206 75; 217 201; 218 101; 219 50; 220 75; 
 221 50; 222 75; 245 126; 248 75; 249 226; 
 250 50; 251 75; 252 75; 263 50; 266 101; 
 275 50; 279 347; 280 101; 281 101; 361 75; 
 368 50; 526 201; 527 75; 528 50; 541 75; 
 542 50; 543 25; 556 1000; 557 397; 558 201; 
 559 50; 560 25; 

Name: M000782_A275008-101-xxx_NA_950864,12_PRED_MDN35_FAME_Nigerose, D- (1MEOX) (8TMS)
Synon: MST N: Nigerose, D- (1MEOX) (8TMS)
Synon: RI: 950864,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A275008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A275008-101-xxx_
Synon: MST SEL MASS: 204|361|169|480|319
Synon: METB: M000782_D-_preferred
Synon: METB N: 1-alpha-D-Glucopyranosyl-3-D-glucose
Synon: METB N: 3-O-alpha-D-glucopyranosyl-D-glucose
Synon: METB N: 3-O-alpha-D-Glucopyranosyl-D-glucose
Synon: METB N: alpha-D-Glcp-1,3-D-Glc
Synon: METB N: alpha-D-glucopyranosyl-(1->3)-D-glucose
Synon: METB N: alpha-D-Glup-(1->3)-D-Glu
Synon: METB N: nigerose
Synon: METB N: Nigerose
Synon: METB N: Sakebiose
Synon: METB KEGG: C01518
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-/m1/s1
Synon: METB InChIKey: YGEHCIVVZVBCLE-NIKVEEOSSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000782_DL-_correct
Synon: METB N: 1-alpha-D-Glucopyranosyl-3-D-glucose
Synon: METB N: 3-O-alpha-D-glucopyranosyl-D-glucose
Synon: METB N: 3-O-alpha-D-Glucopyranosyl-D-glucose
Synon: METB N: alpha-D-Glcp-1,3-D-Glc
Synon: METB N: alpha-D-glucopyranosyl-(1->3)-D-glucose
Synon: METB N: alpha-D-Glup-(1->3)-D-Glu
Synon: METB N: nigerose
Synon: METB N: Nigerose
Synon: METB N: Sakebiose
Synon: METB CAS: 497-48-3
Synon: METB KEGG: C01518
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2
Synon: METB InChIKey: YGEHCIVVZVBCLE-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/edcb89a7-e16f-495f-94e2-53ffa91c54d2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2404
Num Peaks: 159
 70 11; 71 11; 72 55; 76 22; 77 16; 
 81 60; 82 104; 83 16; 84 11; 85 16; 
 86 5; 87 16; 88 11; 89 247; 90 16; 
 91 5; 97 11; 99 16; 100 27; 101 71; 
 102 16; 103 1000; 104 93; 105 165; 106 16; 
 107 5; 109 22; 110 5; 111 16; 112 11; 
 113 27; 114 22; 115 22; 116 33; 117 418; 
 118 33; 119 22; 126 5; 127 16; 128 16; 
 129 500; 130 71; 131 110; 132 22; 133 253; 
 134 27; 135 16; 139 11; 140 5; 141 16; 
 142 22; 143 99; 144 11; 145 44; 146 5; 
 150 11; 151 5; 152 5; 153 11; 154 5; 
 155 71; 156 16; 157 71; 158 16; 159 16; 
 160 363; 161 88; 162 16; 163 27; 168 11; 
 169 313; 170 49; 171 22; 172 5; 173 16; 
 174 11; 175 16; 177 16; 181 5; 183 11; 
 186 49; 187 11; 189 115; 190 27; 191 231; 
 192 33; 193 16; 198 5; 199 5; 201 5; 
 202 5; 203 33; 204 934; 205 445; 206 126; 
 207 38; 208 5; 210 5; 215 11; 216 11; 
 217 610; 218 137; 219 60; 220 5; 221 27; 
 227 5; 228 5; 229 27; 230 16; 231 33; 
 232 11; 233 16; 234 5; 241 5; 242 5; 
 243 126; 244 132; 245 49; 246 22; 247 11; 
 256 5; 257 11; 259 11; 260 5; 269 11; 
 270 5; 271 126; 272 27; 273 16; 274 16; 
 277 5; 286 5; 291 16; 292 5; 300 27; 
 301 5; 305 22; 306 5; 307 38; 308 5; 
 317 5; 318 5; 319 115; 320 33; 321 16; 
 331 22; 332 11; 333 5; 345 5; 360 38; 
 361 725; 362 242; 363 110; 364 22; 365 11; 
 390 11; 451 11; 452 5; 480 11; 

Name: M000785_A275009-101-xxx_NA_949210,38_PRED_MDN35_FAME_Laminaribiose (1MEOX) (8TMS) BP
Synon: MST N: Laminaribiose (1MEOX) (8TMS) BP
Synon: RI: 949210,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A275009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A275009-101-xxx_
Synon: MST SEL MASS: 204|361|169|480|319
Synon: METB: M000785_DL-_correct
Synon: METB N: 1-beta-D-Glucopyranosyl-3-D-glucose
Synon: METB N: beta-D-Glcp-1,3-D-Glc
Synon: METB N: Laminaribiose
Synon: METB N: Laminaribiose (mixed anomers)
Synon: METB N: Laminaribiose mixed anomers
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2
Synon: METB InChIKey: YGEHCIVVZVBCLE-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000785_D-_preferred
Synon: METB N: 1-beta-D-Glucopyranosyl-3-D-glucose
Synon: METB N: beta-D-Glcp-1,3-D-Glc
Synon: METB N: Laminaribiose
Synon: METB N: Laminaribiose (mixed anomers)
Synon: METB N: Laminaribiose mixed anomers
Synon: METB CAS: 34980-39-7
Synon: METB KEGG: C02048
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9+,10-,11-,12+/m1/s1
Synon: METB InChIKey: YGEHCIVVZVBCLE-CRLSIFLLSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/87b5fe82-fc6b-4132-bb2f-0c85c3031878.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2405
Num Peaks: 255
 70 8; 71 12; 72 47; 76 17; 77 17; 
 78 3; 79 6; 81 35; 82 46; 83 12; 
 84 6; 85 15; 87 8; 88 9; 89 159; 
 90 13; 91 13; 95 3; 96 10; 97 13; 
 99 13; 100 18; 101 58; 102 16; 103 571; 
 104 52; 105 65; 106 12; 109 15; 111 14; 
 112 8; 113 24; 114 10; 115 17; 116 29; 
 117 254; 118 25; 119 22; 125 3; 127 13; 
 128 10; 129 300; 130 44; 131 70; 132 15; 
 133 164; 134 21; 135 13; 139 5; 140 4; 
 141 9; 142 12; 143 66; 144 10; 145 26; 
 146 8; 150 7; 151 5; 153 11; 154 6; 
 155 40; 156 12; 157 46; 158 9; 159 19; 
 160 157; 161 50; 162 10; 163 24; 164 3; 
 165 2; 167 3; 168 5; 169 183; 170 31; 
 171 16; 172 6; 173 14; 174 6; 175 14; 
 176 3; 177 10; 178 2; 181 4; 182 5; 
 183 9; 184 3; 185 5; 186 22; 187 10; 
 188 4; 189 76; 190 19; 191 134; 192 23; 
 193 12; 194 2; 196 6; 197 3; 198 3; 
 199 5; 200 3; 201 15; 202 11; 203 30; 
 204 1000; 205 348; 206 114; 207 36; 208 6; 
 209 2; 210 3; 211 2; 212 1; 213 1; 
 214 16; 215 13; 216 11; 217 454; 218 103; 
 219 50; 220 10; 221 21; 222 5; 223 3; 
 227 5; 228 5; 229 22; 230 15; 231 23; 
 232 7; 233 20; 234 6; 235 3; 237 1; 
 239 1; 240 3; 241 8; 242 7; 243 93; 
 244 88; 245 40; 246 17; 247 11; 248 3; 
 249 2; 255 3; 256 2; 257 7; 258 3; 
 259 16; 260 5; 261 3; 262 3; 263 2; 
 265 5; 266 1; 267 1; 268 5; 269 6; 
 270 7; 271 92; 272 23; 273 26; 274 9; 
 275 5; 276 3; 277 7; 278 3; 279 1; 
 286 1; 287 2; 288 2; 289 3; 290 2; 
 291 14; 292 5; 293 3; 294 1; 300 22; 
 301 6; 302 3; 303 3; 304 4; 305 21; 
 306 9; 307 31; 308 8; 309 4; 310 1; 
 314 1; 315 1; 316 2; 317 7; 318 6; 
 319 63; 320 18; 321 8; 322 2; 328 9; 
 329 4; 330 3; 331 32; 332 14; 333 9; 
 334 4; 335 2; 343 1; 344 2; 345 6; 
 346 3; 347 3; 348 2; 349 3; 350 1; 
 351 1; 356 2; 358 6; 359 10; 360 21; 
 361 692; 362 218; 363 107; 364 24; 365 9; 
 366 2; 367 1; 376 2; 377 3; 389 1; 
 390 7; 391 2; 392 1; 393 1; 433 1; 
 435 2; 436 1; 437 1; 449 1; 450 3; 
 451 8; 452 5; 453 2; 464 1; 480 5; 
 481 2; 482 1; 508 3; 509 1; 510 1; 
 539 3; 540 1; 541 1; 565 1; 598 1; 

Name: M000000_A275014-101-xxx_NA_948990,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 948990,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A275014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A275014-101-xxx_
Synon: MST SEL MASS: 129|218|341|203|487
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d25d3944-04af-46a1-8732-71df6a9b2c16.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2406
Num Peaks: 162
 70 25; 71 135; 76 14; 77 13; 79 10; 
 80 4; 81 40; 82 10; 83 65; 84 25; 
 85 71; 86 7; 87 11; 88 5; 89 31; 
 90 3; 91 4; 93 7; 94 3; 95 50; 
 96 9; 97 52; 98 29; 99 25; 100 3; 
 101 39; 103 415; 104 41; 105 29; 107 5; 
 109 32; 110 3; 111 25; 112 7; 113 45; 
 114 7; 115 21; 116 26; 117 59; 118 8; 
 119 7; 121 6; 123 17; 124 3; 125 8; 
 127 5; 129 1000; 130 130; 131 137; 132 17; 
 133 77; 134 10; 135 11; 137 7; 141 3; 
 143 11; 144 4; 145 48; 150 10; 151 8; 
 154 3; 155 3; 156 5; 157 4; 159 29; 
 160 5; 161 7; 162 3; 163 53; 164 8; 
 165 6; 171 5; 173 11; 174 16; 175 32; 
 176 6; 177 21; 178 4; 179 4; 185 6; 
 186 3; 188 4; 189 14; 191 230; 192 38; 
 193 20; 201 34; 203 246; 204 49; 205 30; 
 206 6; 207 19; 208 4; 215 4; 217 181; 
 218 624; 219 142; 220 57; 221 80; 222 17; 
 223 9; 227 3; 237 6; 241 3; 243 7; 
 257 23; 258 4; 265 4; 267 52; 268 10; 
 269 3; 271 4; 272 3; 273 3; 275 3; 
 278 6; 279 4; 281 39; 282 10; 283 9; 
 289 3; 295 15; 296 5; 297 6; 299 4; 
 301 5; 303 3; 313 7; 319 4; 325 3; 
 327 7; 339 7; 341 212; 342 57; 343 16; 
 344 3; 355 63; 356 21; 357 20; 358 6; 
 369 14; 370 5; 383 3; 391 4; 399 3; 
 401 4; 412 11; 413 5; 415 21; 416 6; 
 417 4; 429 49; 430 20; 431 40; 432 14; 
 433 5; 487 25; 488 9; 489 5; 503 10; 
 504 5; 505 4; 

Name: M001099_A275015-101-xxx_NA_889213,81_TRUE_MDN35_FAME_Sophorose (1MEOX) (8TMS) MP
Synon: MST N: Sophorose (1MEOX) (8TMS) MP
Synon: RI: 889213,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A275015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A275015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001099_NA_correct
Synon: METB N: 2-O-beta-D-Glucopyranosyl-beta-D-glucopyranose
Synon: METB N: 2-O-beta-D-glucopyranosyl-D-glucose
Synon: METB N: beta-D-glucopyranosyl-(1->2)-D-glucose
Synon: METB N: sophorose
Synon: METB N: Sophorose
Synon: METB KEGG: C19632
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12-/m1/s1
Synon: METB InChIKey: PZDOWFGHCNHPQD-VNNZMYODSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4073afdd-3ac2-479c-9f87-0c6c8e0f4c00.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2407
Num Peaks: 416
 70 15; 71 11; 72 55; 76 16; 80 7; 
 81 29; 82 101; 83 40; 84 7; 85 18; 
 86 8; 87 16; 88 12; 89 149; 90 13; 
 91 8; 92 1; 94 3; 95 2; 96 3; 
 97 10; 98 5; 99 18; 100 49; 101 63; 
 102 21; 103 1000; 104 92; 105 59; 106 6; 
 107 3; 108 2; 109 13; 110 7; 111 11; 
 112 15; 113 28; 114 17; 115 25; 116 33; 
 117 303; 118 34; 119 28; 120 3; 121 2; 
 122 1; 123 1; 124 2; 125 4; 126 16; 
 127 42; 128 18; 129 401; 130 60; 131 89; 
 132 18; 133 167; 134 25; 135 16; 136 2; 
 137 1; 138 4; 139 6; 140 7; 141 13; 
 142 61; 143 76; 144 20; 145 34; 146 8; 
 150 14; 151 8; 152 5; 153 10; 154 9; 
 155 36; 156 20; 157 210; 158 70; 159 27; 
 160 45; 161 50; 162 9; 163 29; 164 6; 
 165 3; 166 3; 167 3; 168 9; 169 132; 
 170 26; 171 17; 172 10; 173 139; 174 94; 
 175 35; 176 9; 177 12; 178 3; 179 2; 
 180 4; 181 5; 182 4; 183 9; 184 5; 
 185 5; 186 18; 187 18; 188 6; 189 112; 
 190 35; 191 399; 192 75; 193 35; 194 6; 
 195 3; 196 5; 197 4; 198 8; 199 7; 
 200 5; 201 11; 202 9; 203 24; 204 674; 
 205 494; 206 131; 207 52; 208 9; 209 4; 
 210 5; 211 2; 212 4; 213 2; 214 6; 
 215 13; 216 18; 217 633; 218 156; 219 71; 
 220 16; 221 30; 222 8; 223 5; 224 2; 
 225 2; 226 2; 227 6; 228 8; 229 68; 
 230 32; 231 31; 232 11; 233 52; 234 16; 
 235 7; 236 3; 237 2; 238 2; 239 2; 
 240 5; 241 9; 242 9; 243 74; 244 95; 
 245 40; 246 78; 247 25; 248 10; 249 4; 
 250 2; 251 2; 252 2; 253 2; 254 3; 
 255 6; 256 9; 257 11; 258 5; 259 30; 
 260 13; 261 6; 262 5; 263 8; 264 3; 
 265 5; 266 2; 267 2; 268 4; 269 16; 
 270 13; 271 55; 272 17; 273 9; 274 21; 
 275 8; 276 11; 277 24; 278 13; 279 8; 
 280 3; 281 2; 282 1; 283 1; 284 1; 
 285 1; 286 2; 287 4; 288 2; 289 2; 
 290 2; 291 17; 292 7; 293 6; 294 2; 
 295 1; 296 1; 297 0; 298 1; 299 1; 
 300 27; 301 9; 302 5; 303 3; 304 3; 
 305 24; 306 11; 307 153; 308 47; 309 24; 
 310 6; 311 2; 312 1; 313 0; 314 1; 
 315 1; 316 1; 317 6; 318 9; 319 567; 
 320 178; 321 88; 322 19; 323 5; 324 1; 
 325 1; 326 1; 327 1; 328 1; 329 1; 
 330 2; 331 23; 332 14; 333 8; 334 3; 
 335 2; 336 1; 337 0; 338 0; 339 0; 
 340 0; 341 0; 342 1; 343 2; 344 2; 
 345 6; 346 3; 347 2; 348 1; 349 1; 
 350 1; 351 0; 352 0; 353 0; 354 0; 
 355 0; 356 0; 357 0; 358 2; 359 6; 
 360 8; 361 211; 362 74; 363 36; 364 9; 
 365 7; 366 2; 367 1; 368 0; 369 0; 
 370 0; 371 0; 372 0; 373 0; 374 2; 
 375 1; 376 1; 377 2; 378 1; 379 1; 
 380 0; 381 1; 382 0; 383 0; 384 0; 
 385 0; 386 0; 387 0; 388 0; 389 1; 
 390 32; 391 18; 392 8; 393 3; 394 1; 
 395 0; 397 0; 398 0; 399 0; 400 0; 
 401 0; 402 0; 403 0; 404 0; 405 0; 
 406 0; 407 0; 408 0; 409 2; 410 1; 
 411 0; 412 0; 413 0; 414 0; 415 0; 
 416 0; 417 0; 418 0; 419 0; 420 0; 
 421 0; 422 0; 423 0; 424 0; 425 0; 
 432 0; 433 0; 434 1; 435 2; 436 1; 
 437 1; 438 0; 439 0; 448 1; 449 1; 
 450 1; 451 2; 452 1; 453 0; 454 0; 
 455 0; 457 0; 458 0; 461 0; 463 0; 
 464 1; 465 0; 466 0; 467 1; 468 0; 
 469 0; 474 0; 475 0; 476 0; 477 0; 
 478 0; 479 2; 480 15; 481 8; 482 4; 
 483 1; 484 0; 485 0; 489 0; 490 0; 
 491 0; 492 0; 494 0; 508 0; 509 0; 
 510 0; 511 0; 521 0; 522 0; 523 0; 
 525 0; 526 0; 530 0; 538 0; 539 3; 
 540 2; 541 1; 542 0; 543 0; 549 0; 
 550 0; 551 0; 554 0; 564 0; 565 0; 
 566 0; 569 0; 572 0; 580 0; 594 0; 
 595 0; 

Name: M001100_A275016-101-xxx_NA_885145,81_TRUE_MDN35_FAME_Leucrose (1MEOX) (8TMS) MP
Synon: MST N: Leucrose (1MEOX) (8TMS) MP
Synon: RI: 885145,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A275016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A275016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001100_NA_correct
Synon: METB N: Leucrose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h5-15,17-21H,1-3H2/t5-,6-,7-,8-,9-,10+,11-,12+/m1/s1
Synon: METB InChIKey: DXALOGXSFLZLLN-WTZPKTTFSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/079dfbeb-64f5-44dd-aa5f-2b69302e5e99.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2408
Num Peaks: 308
 70 26; 71 24; 72 73; 76 32; 77 46; 
 78 6; 79 6; 80 6; 81 64; 82 25; 
 83 20; 84 199; 85 45; 86 19; 88 16; 
 89 305; 90 26; 91 14; 92 2; 94 6; 
 95 5; 96 5; 97 10; 98 7; 99 26; 
 100 50; 101 80; 102 27; 103 1000; 104 99; 
 105 91; 106 10; 107 4; 108 2; 109 29; 
 110 7; 111 21; 112 5; 113 49; 114 144; 
 115 48; 116 35; 117 197; 118 25; 119 39; 
 120 4; 121 3; 122 2; 123 1; 124 3; 
 125 6; 126 9; 127 20; 128 20; 129 451; 
 130 70; 131 103; 132 18; 133 211; 134 28; 
 135 18; 136 2; 137 1; 138 1; 139 11; 
 140 6; 141 17; 142 27; 143 67; 144 13; 
 145 21; 146 5; 150 12; 151 9; 152 6; 
 153 16; 154 10; 155 63; 156 20; 157 68; 
 158 14; 159 16; 160 4; 161 9; 162 3; 
 163 34; 164 6; 165 3; 166 3; 167 2; 
 168 13; 169 275; 170 44; 171 24; 172 29; 
 173 49; 174 17; 175 16; 176 3; 177 17; 
 179 5; 180 9; 181 7; 182 6; 183 17; 
 184 4; 185 4; 186 6; 187 6; 188 5; 
 189 84; 190 21; 191 160; 192 27; 193 15; 
 194 2; 195 3; 196 7; 197 4; 198 23; 
 199 9; 200 6; 201 21; 202 23; 203 37; 
 204 397; 205 116; 206 41; 207 20; 208 6; 
 209 3; 210 2; 211 3; 212 3; 213 2; 
 214 5; 215 16; 216 15; 217 341; 218 105; 
 219 50; 220 10; 221 23; 222 5; 223 4; 
 224 1; 226 1; 227 8; 228 8; 229 35; 
 230 18; 231 34; 232 12; 233 15; 234 4; 
 235 3; 236 2; 237 1; 240 7; 241 11; 
 242 7; 243 88; 244 29; 245 26; 246 7; 
 247 7; 248 2; 249 2; 250 1; 251 1; 
 252 2; 254 4; 258 4; 260 3; 262 43; 
 263 21; 264 7; 265 4; 270 8; 271 92; 
 273 13; 276 3; 277 2; 278 2; 285 1; 
 286 2; 287 2; 288 3; 290 1; 291 11; 
 292 4; 293 3; 296 1; 297 3; 298 1; 
 300 3; 302 3; 303 2; 304 3; 305 13; 
 306 6; 307 9; 308 3; 310 1; 311 0; 
 314 1; 316 1; 317 4; 318 4; 319 22; 
 321 4; 326 1; 327 1; 328 3; 332 12; 
 333 7; 335 5; 336 2; 342 1; 343 1; 
 345 3; 346 3; 347 2; 348 1; 351 0; 
 352 1; 353 0; 356 1; 357 0; 358 5; 
 359 9; 360 20; 361 398; 362 141; 363 70; 
 365 8; 366 2; 368 1; 369 1; 371 0; 
 372 0; 373 2; 378 1; 379 1; 382 0; 
 384 0; 389 1; 390 5; 392 1; 397 0; 
 400 1; 401 0; 404 1; 405 1; 409 1; 
 412 0; 413 0; 414 0; 416 1; 417 1; 
 420 0; 425 0; 428 0; 429 0; 430 0; 
 431 0; 432 0; 433 1; 434 0; 439 0; 
 442 0; 444 0; 445 0; 446 0; 447 1; 
 457 0; 458 1; 459 1; 462 0; 468 1; 
 470 1; 472 0; 474 0; 477 0; 487 0; 
 488 0; 509 1; 515 0; 524 0; 530 0; 
 532 0; 537 0; 543 0; 549 0; 554 1; 
 563 0; 566 0; 567 0; 569 0; 572 0; 
 575 0; 576 0; 580 0; 585 0; 592 0; 
 593 1; 594 1; 599 0; 

Name: M001142_A275017-101-xxx_NA_898301,44_TRUE_MDN35_FAME_Trehalose, beta,beta'- (8TMS)
Synon: MST N: Trehalose, beta,beta'- (8TMS)
Synon: RI: 898301,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A275017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A275017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001142_NA_correct
Synon: METB N: beta,beta-trehalose
Synon: METB N: beta-D-Glcp-(1<->1)-beta-D-Glcp
Synon: METB N: beta-D-glucopyranosyl beta-D-glucopyranoside
Synon: METB N: Trehalose, beta,beta
Synon: METB KEGG: C01083
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1
Synon: METB InChIKey: HDTRYLNUVZCQOY-NCFXGAEVSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e5f4e7e7-507c-4148-89e0-589841f2965f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C36H86O11Si8
MW: 919,746
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2409
Num Peaks: 364
 70 4; 71 7; 72 28; 76 9; 77 5; 
 80 1; 81 43; 82 4; 83 11; 84 1; 
 85 14; 86 2; 87 11; 88 3; 89 26; 
 90 2; 91 2; 92 0; 93 1; 94 1; 
 95 2; 96 0; 97 8; 98 2; 99 13; 
 100 2; 101 39; 102 10; 103 459; 104 44; 
 105 21; 106 1; 107 1; 108 0; 109 26; 
 110 2; 111 11; 112 2; 113 29; 114 7; 
 115 18; 116 32; 117 125; 118 14; 119 17; 
 120 2; 121 1; 123 1; 124 1; 125 3; 
 126 2; 127 13; 128 6; 129 465; 130 57; 
 131 95; 132 19; 133 119; 134 18; 135 13; 
 136 2; 137 1; 138 1; 139 12; 140 3; 
 141 13; 142 12; 143 69; 144 10; 145 19; 
 146 4; 150 12; 151 8; 152 2; 153 16; 
 154 5; 155 72; 156 13; 157 77; 158 12; 
 159 14; 160 3; 161 9; 162 2; 163 17; 
 164 3; 165 2; 166 1; 167 4; 168 2; 
 169 346; 170 57; 171 30; 172 4; 173 23; 
 174 5; 175 13; 176 3; 177 12; 178 2; 
 179 2; 180 1; 181 6; 182 2; 183 16; 
 184 3; 185 5; 186 1; 187 5; 188 2; 
 189 91; 190 25; 191 1000; 192 185; 193 88; 
 194 11; 195 4; 196 1; 197 3; 198 1; 
 199 10; 200 2; 201 7; 202 5; 203 30; 
 204 429; 205 138; 206 49; 207 21; 208 5; 
 209 2; 210 1; 211 2; 212 1; 213 2; 
 214 1; 215 15; 216 6; 217 556; 218 148; 
 219 64; 220 13; 221 26; 222 6; 223 4; 
 224 1; 225 1; 226 0; 227 13; 228 4; 
 229 48; 230 25; 231 34; 232 10; 233 32; 
 234 10; 235 4; 236 1; 237 1; 238 1; 
 239 3; 240 1; 241 18; 242 8; 243 179; 
 244 49; 245 47; 246 11; 247 13; 248 3; 
 249 2; 250 1; 251 1; 252 1; 253 1; 
 254 1; 255 7; 256 3; 257 16; 258 5; 
 259 17; 260 5; 261 3; 262 1; 263 16; 
 264 4; 265 6; 266 2; 267 1; 268 0; 
 269 1; 270 2; 271 189; 272 47; 273 26; 
 274 5; 275 3; 276 1; 277 3; 278 2; 
 279 10; 280 3; 281 2; 282 0; 283 1; 
 284 0; 285 1; 286 0; 287 5; 288 2; 
 289 3; 290 7; 291 17; 292 6; 293 5; 
 294 2; 295 1; 296 0; 297 0; 298 0; 
 299 0; 300 0; 301 1; 302 0; 303 2; 
 304 3; 305 24; 306 10; 307 6; 308 2; 
 309 1; 310 1; 311 0; 312 0; 313 1; 
 314 0; 315 1; 316 1; 317 7; 318 5; 
 319 46; 320 19; 321 9; 322 3; 323 1; 
 324 1; 325 1; 326 0; 327 0; 328 0; 
 329 1; 330 1; 331 48; 332 31; 333 15; 
 334 5; 335 2; 336 1; 337 0; 338 0; 
 339 0; 340 0; 341 0; 342 0; 343 0; 
 344 1; 345 6; 346 4; 347 2; 348 1; 
 349 1; 350 1; 351 0; 352 0; 353 0; 
 354 0; 355 0; 356 0; 357 0; 358 0; 
 359 1; 360 14; 361 483; 362 172; 363 87; 
 364 21; 365 6; 366 1; 367 0; 368 0; 
 369 0; 370 0; 371 0; 372 0; 373 1; 
 374 0; 375 0; 376 0; 377 3; 378 3; 
 379 2; 380 1; 381 0; 382 0; 383 0; 
 384 0; 385 0; 386 0; 387 0; 388 0; 
 389 0; 391 0; 392 0; 393 1; 394 0; 
 395 0; 396 0; 400 0; 401 0; 403 0; 
 404 0; 405 1; 406 0; 407 0; 408 0; 
 417 0; 418 0; 419 0; 420 0; 421 0; 
 422 0; 423 0; 433 0; 434 0; 435 5; 
 436 2; 437 1; 438 0; 439 0; 440 0; 
 449 0; 450 1; 451 2; 452 1; 453 1; 
 454 0; 463 1; 464 1; 465 0; 466 0; 
 475 0; 476 0; 477 0; 496 0; 524 0; 
 525 0; 526 0; 527 0; 539 0; 540 0; 
 541 0; 565 0; 566 0; 567 0; 

Name: M001096_A275018-101-xxx_NA_953477,88_PRED_MDN35_FAME_Ajmaline (1MEOX) (2TMS) BP
Synon: MST N: Ajmaline (1MEOX) (2TMS) BP
Synon: RI: 953477,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A275018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A275018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001096_NA_correct
Synon: METB N: Ajmaline
Synon: METB KEGG: C06542
Synon: METB InChI: InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20-/m0/s1
Synon: METB InChIKey: CJDRUOGAGYHKKD-BAXQIEGASA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0ba33f1c-5309-432a-b38a-63c63715dd29.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H45N3O2Si2
MW: 499,837
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2410
Num Peaks: 317
 70 57; 71 49; 72 141; 76 62; 77 150; 
 78 37; 79 93; 80 160; 81 50; 82 33; 
 83 32; 84 61; 85 55; 86 56; 87 21; 
 88 16; 89 506; 90 60; 91 97; 92 302; 
 93 118; 94 70; 95 31; 96 20; 97 26; 
 98 32; 99 53; 100 321; 101 176; 102 115; 
 103 125; 104 29; 105 36; 106 64; 107 35; 
 108 61; 109 20; 110 27; 111 36; 112 55; 
 113 46; 114 30; 115 162; 116 89; 117 88; 
 118 64; 119 31; 120 28; 121 11; 122 26; 
 123 9; 124 36; 125 17; 126 41; 127 62; 
 128 223; 129 119; 130 110; 131 132; 132 77; 
 133 47; 134 104; 135 26; 136 17; 137 5; 
 138 33; 139 42; 140 440; 141 98; 142 145; 
 143 152; 144 746; 145 177; 146 39; 150 27; 
 151 16; 152 261; 153 60; 154 89; 155 62; 
 156 108; 157 193; 158 334; 159 56; 160 53; 
 161 28; 162 11; 163 8; 164 15; 165 41; 
 166 119; 167 173; 168 150; 169 67; 170 98; 
 171 55; 172 116; 173 20; 174 15; 175 3; 
 176 5; 177 4; 178 34; 179 25; 180 134; 
 181 120; 182 303; 183 137; 184 57; 185 20; 
 186 17; 187 5; 188 36; 189 8; 190 10; 
 191 12; 192 24; 193 36; 194 174; 195 64; 
 196 71; 197 37; 198 30; 199 11; 200 15; 
 201 8; 202 16; 203 6; 204 12; 205 21; 
 206 31; 207 36; 208 54; 209 37; 210 33; 
 211 11; 212 11; 213 6; 214 14; 215 9; 
 216 25; 217 11; 218 22; 219 23; 220 30; 
 221 44; 222 23; 223 15; 224 20; 225 9; 
 226 7; 227 10; 228 606; 229 139; 230 92; 
 231 28; 232 384; 233 101; 234 43; 235 59; 
 236 24; 237 22; 238 9; 239 8; 240 14; 
 241 12; 242 11; 243 6; 244 12; 245 116; 
 246 55; 247 19; 248 7; 249 8; 250 4; 
 251 20; 252 9; 253 17; 254 101; 255 150; 
 256 50; 257 42; 258 18; 259 6; 260 2; 
 261 10; 262 6; 263 13; 264 3; 265 15; 
 266 6; 267 6; 268 7; 269 17; 270 19; 
 271 51; 272 22; 273 6; 274 1; 275 2; 
 276 2; 277 4; 278 2; 279 4; 280 2; 
 281 8; 282 11; 283 9; 284 18; 285 5; 
 286 2; 287 1; 288 1; 289 2; 290 1; 
 291 0; 292 1; 293 2; 294 2; 295 11; 
 296 11; 297 7; 298 10; 299 3; 300 3; 
 301 1; 302 1; 303 0; 304 3; 305 1; 
 306 1; 307 6; 308 3; 309 31; 310 12; 
 311 5; 312 1; 316 0; 317 0; 318 0; 
 320 0; 321 1; 322 1; 323 53; 324 24; 
 325 14; 326 6; 327 1; 328 0; 335 0; 
 336 1; 337 0; 345 0; 347 0; 348 0; 
 350 0; 351 0; 352 0; 353 1; 354 23; 
 355 1000; 356 346; 357 129; 358 28; 359 5; 
 360 1; 361 0; 362 0; 363 0; 364 0; 
 375 0; 378 2; 379 1; 380 1; 393 0; 
 394 0; 396 0; 397 0; 398 5; 399 94; 
 400 43; 401 13; 402 1; 404 0; 410 0; 
 416 0; 421 0; 425 0; 426 2; 427 1; 
 430 0; 440 0; 451 0; 452 3; 453 0; 
 454 0; 461 0; 466 0; 467 0; 468 1; 
 469 0; 484 3; 485 1; 486 0; 487 0; 
 490 0; 493 0; 498 3; 499 27; 500 18; 
 501 5; 502 1; 512 0; 518 0; 534 0; 
 550 0; 565 0; 

Name: M001101_A275019-101-xxx_NA_1023472,19_TRUE_MDN35_FAME_Androstan-3,17-dione, 5alpha- (2MEOX)
Synon: MST N: Androstan-3,17-dione, 5alpha- (2MEOX)
Synon: RI: 1023472,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A275019-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A275019-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001101_NA_correct
Synon: METB N: 5alpha-androstane-3,17-dione
Synon: METB N: Androstan-3,17-dione, 5alpha-
Synon: METB N: Androstanedione
Synon: METB KEGG: C00674
Synon: METB InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1
Synon: METB InChIKey: RAJWOBJTTGJROA-WZNAKSSCSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/77edbf4e-152e-45ea-a9d7-787b78912582.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H34N2O2
MW: 346,508
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2411
Num Peaks: 210
 70 212; 71 67; 72 23; 76 17; 77 595; 
 78 146; 79 1000; 80 311; 81 444; 82 464; 
 83 423; 84 364; 85 44; 86 34; 87 221; 
 88 19; 89 32; 90 16; 91 718; 92 159; 
 93 435; 94 255; 95 162; 96 172; 97 43; 
 98 24; 99 22; 100 51; 101 12; 102 14; 
 103 75; 104 64; 105 378; 106 197; 107 227; 
 108 227; 109 131; 110 77; 111 30; 112 52; 
 115 88; 116 52; 117 172; 118 96; 119 244; 
 120 201; 121 121; 122 124; 123 33; 124 43; 
 125 16; 127 31; 128 77; 129 100; 130 74; 
 131 155; 132 114; 133 109; 134 111; 135 54; 
 136 32; 137 9; 138 88; 139 33; 140 24; 
 141 33; 142 40; 143 92; 144 64; 145 112; 
 146 102; 150 22; 151 8; 152 66; 153 27; 
 154 19; 155 32; 156 29; 157 61; 158 59; 
 159 74; 160 81; 161 84; 162 67; 163 23; 
 164 28; 165 13; 166 12; 167 14; 168 11; 
 169 29; 170 31; 171 42; 172 38; 173 35; 
 174 54; 175 27; 176 40; 177 11; 178 15; 
 179 12; 180 8; 181 10; 182 12; 183 23; 
 184 26; 185 34; 186 27; 187 18; 188 22; 
 189 8; 190 8; 191 3; 192 6; 193 6; 
 194 7; 195 10; 196 9; 197 16; 198 23; 
 199 17; 200 18; 201 10; 202 17; 203 7; 
 204 5; 205 2; 206 6; 207 7; 208 4; 
 209 12; 210 11; 211 21; 212 16; 213 13; 
 214 17; 215 6; 216 48; 217 11; 218 7; 
 219 0; 220 1; 222 1; 223 1; 224 6; 
 225 6; 226 28; 227 21; 228 22; 229 7; 
 230 13; 231 22; 232 9; 233 1; 234 7; 
 235 2; 237 1; 238 3; 239 2; 240 4; 
 241 4; 242 8; 243 11; 244 64; 245 15; 
 246 2; 247 16; 248 3; 249 1; 250 3; 
 251 3; 252 3; 253 2; 254 2; 255 12; 
 256 20; 257 7; 258 49; 259 11; 260 147; 
 261 33; 262 1; 266 6; 267 5; 268 7; 
 269 17; 270 3; 271 1; 274 1; 275 0; 
 281 1; 282 2; 283 26; 284 21; 285 19; 
 286 2; 297 1; 298 7; 299 9; 300 11; 
 301 6; 313 2; 314 14; 315 791; 316 223; 
 317 23; 318 3; 331 10; 346 4; 347 1; 

Name: M000000_A275020-101-xxx_NA_952095,06_PRED_MDN35_FAME_D275140
Synon: MST N: D275140
Synon: RI: 952095,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A275020-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A275020-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ced8a62c-4f89-41fe-8147-b5babd274539.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2412
Num Peaks: 141
 71 95; 72 12; 76 5; 77 10; 79 2; 
 81 22; 83 4; 85 12; 87 3; 89 60; 
 90 3; 96 2; 99 9; 100 2; 101 28; 
 102 3; 103 207; 104 10; 105 7; 109 4; 
 111 3; 113 7; 115 6; 116 18; 117 35; 
 118 2; 119 3; 123 1; 126 1; 127 8; 
 129 189; 130 20; 131 35; 132 3; 133 236; 
 134 24; 135 9; 141 3; 142 3; 143 37; 
 144 3; 145 8; 146 3; 153 2; 154 2; 
 155 7; 156 4; 157 21; 159 119; 160 8; 
 161 7; 163 9; 164 2; 165 2; 169 23; 
 170 4; 172 5; 173 6; 174 2; 175 4; 
 177 8; 185 4; 187 3; 189 33; 190 11; 
 191 137; 192 21; 193 8; 194 1; 197 3; 
 203 8; 204 1000; 205 198; 206 86; 207 14; 
 213 4; 215 3; 217 121; 218 30; 219 9; 
 220 3; 221 6; 222 1; 230 7; 231 8; 
 232 4; 233 5; 234 2; 235 4; 236 1; 
 243 16; 244 4; 245 6; 246 5; 247 6; 
 251 1; 255 2; 259 2; 260 10; 261 7; 
 262 3; 271 7; 278 2; 285 3; 291 3; 
 292 4; 293 7; 299 2; 305 13; 306 3; 
 317 2; 318 2; 319 4; 324 2; 331 2; 
 332 3; 333 3; 343 2; 344 2; 345 2; 
 361 10; 362 2; 363 2; 375 14; 376 4; 
 377 4; 378 1; 384 1; 433 2; 437 2; 
 449 2; 451 2; 453 2; 470 1; 509 1; 
 536 2; 562 2; 564 2; 593 1; 595 2; 
 599 1; 

Name: M000000_A276001-101-xxx_NA_951381,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 951381,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A276001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A276001-101-xxx_
Synon: MST SEL MASS: 160|243|204|305|361
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4a1f60bd-5cd8-4221-8af2-a2da4437f8b8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2414
Num Peaks: 114
 70 22; 71 43; 72 35; 76 29; 81 48; 
 82 31; 85 52; 87 19; 89 192; 91 37; 
 96 12; 97 19; 99 39; 100 53; 101 123; 
 102 42; 103 637; 104 52; 105 121; 106 15; 
 109 33; 111 14; 113 31; 114 29; 115 31; 
 116 71; 117 348; 118 28; 119 33; 128 21; 
 129 473; 130 75; 131 111; 132 20; 133 244; 
 134 37; 135 26; 141 20; 142 22; 143 90; 
 144 17; 145 33; 146 13; 150 20; 151 15; 
 153 19; 155 54; 157 64; 159 19; 160 329; 
 161 119; 162 28; 163 32; 164 9; 169 227; 
 170 37; 171 31; 173 23; 174 11; 175 22; 
 177 23; 184 11; 186 20; 189 132; 190 28; 
 191 226; 192 31; 203 51; 204 1000; 205 301; 
 206 100; 207 29; 216 18; 217 508; 218 133; 
 219 60; 220 13; 221 24; 229 24; 230 20; 
 231 52; 232 15; 233 30; 241 11; 243 103; 
 244 45; 245 32; 247 15; 256 9; 258 11; 
 259 28; 271 88; 272 25; 279 9; 291 25; 
 301 9; 303 9; 305 24; 317 11; 318 22; 
 331 20; 333 11; 360 27; 361 536; 362 210; 
 363 94; 364 38; 365 11; 450 9; 451 32; 
 452 17; 480 15; 481 11; 482 9; 

Name: M000000_A276003-101-xxx_NA_951941,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 951941,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A276003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A276003-101-xxx_
Synon: MST SEL MASS: 129|393|303|203|481
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/34f5c3c9-00e5-4090-a58e-d36e703a42c8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2415
Num Peaks: 118
 70 22; 71 31; 72 16; 76 26; 77 169; 
 78 85; 79 624; 80 200; 81 259; 82 39; 
 83 73; 84 15; 85 16; 87 6; 89 16; 
 90 7; 91 259; 92 56; 93 315; 94 91; 
 95 293; 96 34; 97 39; 98 24; 99 18; 
 101 173; 103 304; 104 42; 105 144; 106 37; 
 107 148; 108 212; 109 105; 110 10; 111 26; 
 112 6; 113 11; 115 35; 116 78; 117 129; 
 118 31; 119 117; 120 31; 121 141; 122 43; 
 123 35; 125 6; 129 1000; 130 118; 131 212; 
 132 61; 133 148; 134 33; 135 101; 136 19; 
 137 16; 143 9; 144 5; 145 60; 150 15; 
 151 10; 153 2; 159 35; 161 45; 162 19; 
 163 21; 164 10; 171 14; 173 22; 174 37; 
 175 38; 176 15; 185 5; 187 19; 195 4; 
 197 5; 201 45; 203 191; 207 11; 208 2; 
 209 3; 211 4; 217 50; 218 16; 219 46; 
 223 7; 226 2; 233 5; 237 20; 241 3; 
 242 8; 243 5; 257 7; 259 15; 260 27; 
 261 22; 303 45; 304 9; 337 11; 338 4; 
 339 6; 340 1; 350 5; 351 3; 363 2; 
 384 2; 391 1; 393 84; 394 31; 395 7; 
 396 11; 406 30; 407 10; 425 2; 427 2; 
 481 21; 482 9; 483 5; 

Name: M000000_A276004-101-xxx_NA_950894,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 950894,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A276004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A276004-101-xxx_
Synon: MST SEL MASS: 217|117|319|307|205
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9b61fed6-6eb2-4db3-b697-96b738bf2dcf.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2416
Num Peaks: 80
 72 54; 77 18; 83 18; 84 40; 87 14; 
 88 14; 89 155; 90 14; 97 22; 100 36; 
 101 58; 103 1000; 104 90; 105 47; 114 22; 
 115 18; 116 18; 117 274; 118 29; 119 25; 
 129 245; 130 43; 131 72; 133 318; 134 40; 
 135 22; 143 51; 145 14; 157 134; 158 22; 
 159 14; 163 22; 169 36; 172 87; 173 32; 
 175 18; 177 14; 189 79; 190 29; 191 188; 
 192 51; 193 43; 203 18; 204 159; 205 296; 
 206 65; 207 43; 217 292; 218 65; 219 29; 
 221 22; 229 25; 230 25; 231 18; 235 18; 
 242 14; 245 14; 259 14; 262 47; 271 18; 
 291 22; 305 43; 306 18; 307 54; 308 14; 
 318 18; 319 274; 320 90; 321 36; 331 18; 
 332 18; 333 14; 334 22; 344 18; 361 22; 
 433 51; 434 29; 435 14; 523 29; 524 18; 

Name: M999999_A276006-101-xxx_NA_862430,56_PRED_MDN35_FAME_Lactitol (9TMS)
Synon: MST N: Lactitol (9TMS)
Synon: RI: 862430,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A276006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A276006-101-xxx_
Synon: MST SEL MASS: 204|361|345|525|305
Synon: METB: M000787_D-_preferred
Synon: METB N: (2S,3R,4R,5R)-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)hexane-1,2,3,5,6-pentaol
Synon: METB N: 1-alpha-D-Glucosyl-4-D-glucitol
Synon: METB N: 1-beta-D-Galactosyl-4-D-glucitol
Synon: METB N: Lactitol
Synon: METB N: Maltitol
Synon: METB CAS: 585-86-4
Synon: METB KEGG: C00185
Synon: METB InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1
Synon: METB InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Synon: METB CLASS: Conjugate (Hexosyl, Hexitol)
Synon: METB: M000058_DL-_correct
Synon: METB N: (2S,3R,4R,5R)-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)hexane-1,2,3,5,6-pentaol
Synon: METB N: 1-alpha-D-Glucosyl-4-D-glucitol
Synon: METB N: 1-beta-D-Galactosyl-4-D-glucitol
Synon: METB N: Lactitol
Synon: METB N: Maltitol
Synon: METB KEGG: C00185
Synon: METB MAPMAN: Maltitol
Synon: METB InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2
Synon: METB InChIKey: VQHSOMBJVWLPSR-UHFFFAOYSA-N
Synon: METB CLASS: Conjugate (Hexosyl, Hexitol)
Synon: METB: M000787_L-_rare
Synon: METB N: (2S,3R,4R,5R)-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)hexane-1,2,3,5,6-pentaol
Synon: METB N: 1-alpha-D-Glucosyl-4-D-glucitol
Synon: METB N: 1-beta-D-Galactosyl-4-D-glucitol
Synon: METB N: Lactitol
Synon: METB N: Maltitol
Synon: METB KEGG: C00185
Synon: METB InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m1/s1
Synon: METB InChIKey: VQHSOMBJVWLPSR-MDKANVAPSA-N
Synon: METB CLASS: Conjugate (Hexosyl, Hexitol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0fe9da40-60f6-4731-a000-cbc52d5c3a8e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C39H96O11Si9
MW: 993,943
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2417
Num Peaks: 216
 70 4; 76 7; 77 4; 79 2; 81 29; 
 82 2; 83 5; 85 10; 87 13; 88 9; 
 89 62; 90 5; 91 3; 95 5; 97 21; 
 98 3; 99 10; 101 51; 102 11; 103 526; 
 104 47; 105 23; 106 1; 109 9; 111 9; 
 113 16; 114 3; 115 13; 116 30; 117 379; 
 118 36; 119 23; 120 2; 125 3; 127 12; 
 128 4; 129 328; 130 38; 131 65; 132 12; 
 133 118; 134 16; 135 11; 139 4; 140 2; 
 141 12; 142 13; 143 96; 144 13; 145 18; 
 146 4; 150 11; 151 7; 153 9; 154 3; 
 155 49; 156 11; 157 44; 158 7; 159 11; 
 161 11; 162 2; 163 18; 164 3; 165 2; 
 167 10; 168 2; 169 137; 170 20; 171 14; 
 172 2; 173 10; 174 3; 175 17; 176 3; 
 177 12; 178 2; 179 2; 181 2; 183 48; 
 184 7; 185 5; 187 6; 189 94; 190 17; 
 191 259; 192 43; 193 20; 194 3; 195 3; 
 197 2; 199 4; 201 6; 202 2; 203 26; 
 204 1000; 205 538; 206 161; 207 50; 208 7; 
 209 3; 215 14; 216 5; 217 678; 218 171; 
 219 72; 220 12; 221 34; 222 6; 223 4; 
 227 4; 228 1; 229 23; 230 14; 231 130; 
 232 26; 233 45; 234 9; 235 4; 239 4; 
 240 1; 241 7; 242 3; 243 77; 244 18; 
 245 17; 246 5; 247 8; 248 2; 249 1; 
 255 40; 256 9; 257 18; 258 3; 259 24; 
 260 5; 261 3; 263 3; 265 7; 266 3; 
 271 46; 272 11; 273 19; 274 3; 275 3; 
 277 7; 278 4; 279 4; 289 4; 291 25; 
 292 7; 293 4; 303 4; 304 3; 305 52; 
 306 17; 307 30; 308 8; 309 4; 317 15; 
 318 5; 319 119; 320 34; 321 17; 322 4; 
 329 3; 330 2; 331 56; 332 20; 333 13; 
 334 3; 335 2; 344 3; 345 185; 346 57; 
 347 29; 348 6; 349 4; 359 9; 360 7; 
 361 339; 362 105; 363 48; 364 8; 393 3; 
 405 2; 407 3; 409 6; 410 3; 419 12; 
 420 5; 421 13; 422 6; 423 4; 433 3; 
 435 8; 436 6; 437 3; 449 2; 450 3; 
 451 69; 452 28; 453 15; 454 5; 525 41; 
 526 21; 527 12; 528 6; 539 10; 540 5; 
 541 4; 566 11; 567 6; 568 4; 595 9; 
 596 8; 

Name: M000000_A276007-101-xxx_NA_952350,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 952350,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A276007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A276007-101-xxx_
Synon: MST SEL MASS: 437|217|361|480|505
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0023e86f-3521-4ffd-a347-27998eb19776.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2418
Num Peaks: 42
 103 190; 105 26; 117 45; 129 106; 133 48; 
 157 25; 160 113; 169 74; 189 39; 191 44; 
 204 51; 205 51; 215 31; 217 1000; 218 194; 
 219 87; 230 81; 231 38; 243 46; 257 29; 
 259 30; 263 14; 271 67; 272 17; 300 35; 
 305 19; 307 49; 319 26; 320 14; 361 429; 
 362 124; 363 63; 364 19; 390 44; 391 16; 
 437 124; 438 46; 439 27; 451 30; 452 15; 
 480 44; 481 16; 

Name: M000000_A276008-101-xxx_NA_952394,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 952394,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A276008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A276008-101-xxx_
Synon: MST SEL MASS: 361|271|217|243|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0db98016-15bc-4bc6-8f26-bd4b6d6d6982.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2419
Num Peaks: 43
 103 420; 117 158; 129 340; 130 53; 131 79; 
 133 132; 143 53; 155 53; 157 79; 169 340; 
 170 53; 189 79; 191 185; 193 185; 204 185; 
 205 132; 206 26; 207 26; 217 472; 218 106; 
 219 53; 223 26; 229 79; 231 53; 243 237; 
 244 53; 245 53; 267 53; 271 237; 272 53; 
 283 53; 305 26; 319 132; 320 26; 331 79; 
 332 26; 355 185; 356 53; 357 26; 361 1000; 
 362 264; 363 132; 364 26; 

Name: M000000_A276009-101-xxx_NA_952928,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 952928,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A276009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A276009-101-xxx_
Synon: MST SEL MASS: 262|433|523|319|205
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/809336c5-e872-4e93-80d4-7bb88cbddb4f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2420
Num Peaks: 48
 89 193; 103 1000; 104 119; 105 82; 117 324; 
 129 242; 131 97; 133 262; 157 204; 172 104; 
 189 113; 191 287; 192 61; 204 202; 205 619; 
 206 142; 207 106; 217 598; 218 116; 219 55; 
 221 80; 229 77; 230 35; 231 36; 259 43; 
 262 244; 263 80; 277 33; 291 44; 305 100; 
 306 46; 307 178; 308 53; 319 812; 320 236; 
 321 111; 331 54; 333 32; 355 54; 376 37; 
 433 197; 434 88; 435 53; 466 69; 467 34; 
 523 112; 524 65; 525 37; 

Name: M000000_A276011-101-xxx_NA_954723,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 954723,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A276011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A276011-101-xxx_
Synon: MST SEL MASS: 242|314|450|361|284
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3781185d-a65c-4744-9ef2-6f0710aeb0c1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2421
Num Peaks: 41
 79 122; 89 73; 103 291; 117 147; 129 291; 
 131 73; 133 98; 143 49; 157 49; 169 171; 
 189 49; 191 122; 204 196; 205 73; 212 147; 
 217 487; 218 98; 219 49; 221 24; 227 49; 
 229 49; 231 49; 232 73; 242 1000; 243 267; 
 244 73; 245 49; 271 122; 284 73; 305 24; 
 314 560; 315 122; 316 49; 319 49; 331 24; 
 361 244; 362 73; 363 49; 450 171; 451 73; 
 452 24; 

Name: M000762_A276012-101-xxx_NA_952889,62_PRED_MDN35_FAME_1-Oleoyl-rac-glycerol (2TMS)
Synon: MST N: 1-Oleoyl-rac-glycerol (2TMS)
Synon: RI: 952889,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A276012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A276012-101-xxx_
Synon: MST SEL MASS: 289|361|437|217|199
Synon: METB: M000762_NA_preferred
Synon: METB N: 1-(cis-9-Octadecenoyl)-rac-glycerol
Synon: METB N: 1-Monooleoylglycerol
Synon: METB N: 1-Oleoyl-rac-glycerol
Synon: METB N: 2,3-dihydroxypropyl oleate
Synon: METB N: 9-Octadecenoic acid (Z)-, 2,3-dihydroxypropyl ester
Synon: METB N: DL-alpha-Monoolein
Synon: METB N: Glycerol 1-monooleate
Synon: METB N: Monoolein
Synon: METB N: rac-Glycerol 1-monooleate
Synon: METB CAS: 111-03-5
Synon: METB MAPMAN: Monoolein
Synon: METB InChI: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
Synon: METB InChIKey: RZRNAYUHWVFMIP-KTKRTIGZSA-N
Synon: METB CLASS: Acid (Monoglyceride)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e2c75752-1a26-4f4b-9fa9-51867637aea2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H56O4Si2
MW: 500,903
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2422
Num Peaks: 237
 70 87; 71 91; 76 34; 77 57; 78 12; 
 79 115; 80 48; 81 241; 82 73; 83 356; 
 84 79; 85 60; 86 20; 87 26; 88 27; 
 89 78; 90 8; 91 40; 92 20; 93 91; 
 94 35; 95 271; 96 79; 97 156; 98 113; 
 99 41; 101 261; 103 757; 104 77; 105 71; 
 106 11; 107 65; 108 23; 109 99; 110 38; 
 111 73; 112 29; 113 32; 114 6; 115 54; 
 116 180; 117 248; 118 33; 119 40; 120 10; 
 121 67; 122 16; 123 55; 124 17; 125 25; 
 126 8; 127 22; 129 1000; 130 159; 131 219; 
 132 94; 133 221; 134 49; 135 117; 136 18; 
 137 40; 138 14; 139 19; 140 4; 141 16; 
 142 4; 143 59; 145 96; 146 54; 150 27; 
 151 39; 152 18; 153 18; 154 4; 155 31; 
 156 14; 157 57; 158 10; 159 23; 160 4; 
 161 25; 162 7; 163 38; 164 9; 165 29; 
 166 12; 167 10; 168 3; 169 160; 170 63; 
 171 50; 172 6; 173 27; 174 6; 175 52; 
 176 9; 177 31; 178 6; 179 10; 180 6; 
 181 6; 182 12; 183 10; 184 28; 185 14; 
 186 9; 187 32; 188 36; 189 90; 190 11; 
 191 89; 192 16; 193 5; 194 2; 195 6; 
 196 2; 197 2; 199 109; 200 19; 201 168; 
 202 42; 203 345; 204 148; 205 152; 206 34; 
 207 20; 208 15; 209 7; 210 2; 211 2; 
 213 2; 214 2; 215 37; 216 7; 217 429; 
 218 112; 219 101; 220 38; 221 28; 222 13; 
 223 6; 225 7; 227 8; 228 2; 229 19; 
 230 15; 231 21; 235 3; 236 3; 237 38; 
 238 9; 239 5; 241 7; 242 11; 243 88; 
 244 35; 245 21; 246 26; 247 23; 248 6; 
 249 11; 255 15; 256 3; 257 103; 258 29; 
 259 79; 260 27; 261 7; 262 7; 263 5; 
 264 23; 265 130; 266 26; 267 3; 269 13; 
 271 50; 272 13; 273 16; 275 8; 276 4; 
 277 2; 283 6; 284 2; 285 11; 286 13; 
 287 3; 289 76; 290 33; 297 6; 298 2; 
 299 8; 300 9; 301 2; 307 48; 308 14; 
 309 2; 311 10; 312 4; 313 16; 314 30; 
 315 7; 316 2; 325 8; 326 2; 327 8; 
 328 11; 329 3; 337 2; 339 36; 340 10; 
 341 4; 342 2; 353 9; 354 4; 355 2; 
 367 17; 368 9; 369 3; 381 14; 395 12; 
 397 338; 398 113; 399 32; 400 8; 409 3; 
 410 46; 411 21; 412 6; 413 2; 427 4; 
 429 3; 485 50; 486 23; 487 9; 488 2; 
 500 14; 502 4; 

Name: M000000_A276014-101-xxx_NA_952755,38_PRED_MDN35_FAME_Lactose_3_xTMS
Synon: MST N: Lactose_3_xTMS
Synon: RI: 952755,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A276014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A276014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/930bc750-f402-402e-b9c2-4bbd5a47b81d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2423
Num Peaks: 381
 70 2; 76 3; 77 2; 79 1; 81 7; 
 82 1; 83 1; 85 2; 87 2; 89 9; 
 91 1; 95 1; 97 3; 99 2; 100 2; 
 101 11; 103 126; 104 12; 105 5; 109 2; 
 111 3; 113 5; 114 1; 115 3; 116 11; 
 117 45; 118 5; 119 5; 125 1; 126 1; 
 127 4; 129 109; 130 15; 131 24; 132 7; 
 133 35; 134 3; 135 3; 139 1; 141 4; 
 142 10; 143 19; 144 3; 145 13; 150 4; 
 151 2; 152 1; 153 4; 154 3; 155 18; 
 156 5; 157 18; 158 3; 159 4; 160 1; 
 161 4; 162 1; 163 6; 164 1; 167 2; 
 169 53; 170 8; 171 8; 172 2; 173 7; 
 174 2; 175 7; 176 1; 177 7; 178 1; 
 179 1; 181 2; 183 6; 184 2; 185 2; 
 187 3; 189 89; 191 604; 192 106; 193 53; 
 194 7; 195 3; 196 1; 197 3; 199 4; 
 200 1; 201 6; 202 4; 204 1000; 205 271; 
 206 122; 207 31; 208 7; 209 4; 210 1; 
 211 1; 213 2; 214 1; 215 13; 217 552; 
 218 148; 219 64; 220 14; 221 31; 222 8; 
 223 5; 224 1; 225 1; 227 7; 228 3; 
 229 23; 230 45; 231 62; 232 20; 233 25; 
 234 7; 235 4; 236 1; 237 1; 239 1; 
 240 1; 241 10; 243 200; 244 54; 245 44; 
 246 13; 247 25; 248 5; 249 4; 251 1; 
 253 1; 254 1; 255 7; 256 3; 257 26; 
 258 8; 259 26; 260 8; 261 9; 262 2; 
 263 6; 265 16; 266 4; 267 4; 268 2; 
 269 3; 271 185; 272 57; 273 31; 274 8; 
 275 4; 276 1; 277 6; 278 9; 279 102; 
 280 28; 281 20; 282 4; 283 3; 284 1; 
 285 4; 286 6; 287 6; 288 3; 289 9; 
 290 3; 291 49; 292 19; 293 12; 294 3; 
 295 2; 296 1; 297 2; 298 1; 299 1; 
 300 1; 301 2; 302 1; 303 7; 304 14; 
 305 163; 306 53; 307 29; 308 7; 309 3; 
 310 1; 311 1; 313 2; 314 1; 315 4; 
 316 2; 317 43; 318 23; 319 140; 320 48; 
 321 28; 322 6; 323 2; 325 1; 327 3; 
 328 1; 329 2; 331 102; 332 59; 333 46; 
 334 15; 335 18; 336 5; 337 3; 338 1; 
 339 1; 341 4; 342 2; 343 5; 344 5; 
 345 51; 346 18; 347 24; 348 7; 349 5; 
 350 1; 351 3; 352 1; 353 1; 355 5; 
 356 2; 357 3; 358 3; 359 48; 361 809; 
 362 364; 363 185; 364 42; 365 13; 366 1; 
 367 1; 369 1; 370 1; 371 2; 373 4; 
 374 2; 375 9; 376 7; 377 6; 378 3; 
 379 8; 380 3; 381 2; 383 1; 385 1; 
 386 1; 387 4; 388 2; 389 1; 390 1; 
 391 3; 392 4; 393 15; 394 6; 395 3; 
 396 1; 397 1; 399 2; 400 1; 401 3; 
 402 1; 403 2; 404 5; 405 7; 406 4; 
 407 8; 408 3; 409 3; 410 1; 411 1; 
 415 3; 416 2; 417 1; 418 1; 419 2; 
 420 2; 421 5; 422 6; 423 3; 424 1; 
 427 1; 429 3; 430 1; 431 8; 432 3; 
 433 7; 434 4; 435 44; 436 18; 437 10; 
 438 3; 439 2; 441 1; 447 1; 448 1; 
 449 7; 450 7; 451 69; 452 30; 453 17; 
 454 4; 455 1; 459 1; 460 1; 461 1; 
 462 1; 463 1; 464 1; 466 1; 467 8; 
 468 3; 469 3; 470 1; 471 1; 475 4; 
 476 1; 477 2; 478 1; 479 1; 480 1; 
 481 1; 487 1; 488 3; 489 4; 490 2; 
 491 1; 493 3; 494 16; 495 7; 496 4; 
 497 1; 503 1; 505 1; 506 3; 507 2; 
 508 1; 515 1; 517 1; 519 1; 521 88; 
 522 37; 523 21; 524 7; 525 10; 526 4; 
 527 2; 528 1; 535 1; 536 2; 537 1; 
 539 59; 540 29; 541 17; 542 6; 543 3; 
 544 1; 549 2; 550 1; 551 1; 559 1; 
 560 1; 561 1; 563 1; 565 1; 566 1; 
 567 1; 568 1; 569 9; 570 4; 571 2; 
 572 1; 578 7; 579 4; 580 2; 581 1; 
 582 1; 

Name: M000000_A276015-101-xxx_NA_953868,44_PRED_MDN35_FAME_Lactulose_xTMS
Synon: MST N: Lactulose_xTMS
Synon: RI: 953868,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A276015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A276015-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/108a4475-b8c0-4c78-9808-e2a0d2c5b941.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2424
Num Peaks: 220
 70 36; 76 29; 77 45; 78 5; 79 5; 
 81 88; 82 16; 83 18; 84 38; 85 72; 
 86 11; 87 29; 89 258; 90 20; 91 47; 
 93 9; 94 7; 95 5; 97 47; 98 13; 
 99 34; 100 45; 101 116; 103 1000; 104 154; 
 105 79; 106 9; 107 4; 109 16; 110 5; 
 111 20; 113 41; 114 25; 115 36; 117 488; 
 118 43; 119 45; 120 4; 121 4; 122 2; 
 124 4; 125 9; 126 11; 127 32; 129 467; 
 130 72; 131 174; 133 268; 134 25; 135 21; 
 137 5; 138 2; 139 4; 140 4; 141 14; 
 142 36; 143 84; 145 143; 150 11; 151 7; 
 152 4; 153 5; 155 64; 157 116; 158 25; 
 159 54; 160 14; 161 23; 162 7; 163 23; 
 164 2; 165 4; 166 5; 167 4; 169 132; 
 170 20; 171 57; 172 25; 173 50; 174 14; 
 175 21; 176 2; 177 13; 178 13; 179 2; 
 180 2; 181 2; 183 25; 184 9; 185 14; 
 186 7; 187 13; 189 114; 190 27; 191 84; 
 192 14; 193 7; 194 2; 195 2; 196 2; 
 197 2; 199 68; 200 13; 201 21; 204 535; 
 205 177; 206 43; 207 23; 208 4; 209 2; 
 211 2; 212 2; 214 11; 215 16; 217 435; 
 218 88; 219 47; 220 7; 221 25; 222 4; 
 223 4; 224 2; 226 2; 227 5; 228 11; 
 229 14; 230 20; 231 41; 232 16; 233 18; 
 234 9; 235 5; 237 2; 240 4; 241 4; 
 243 84; 244 25; 245 38; 246 13; 247 14; 
 248 4; 249 4; 250 4; 251 2; 253 2; 
 254 2; 256 14; 257 11; 259 36; 260 16; 
 262 57; 263 23; 264 5; 265 5; 266 2; 
 268 2; 271 38; 272 4; 273 32; 274 7; 
 275 16; 276 7; 277 4; 278 5; 281 2; 
 286 4; 287 4; 289 73; 290 73; 291 43; 
 292 14; 293 20; 294 4; 295 2; 302 5; 
 303 2; 304 4; 305 29; 306 9; 307 9; 
 308 2; 317 14; 318 5; 319 18; 320 5; 
 321 4; 322 2; 329 2; 331 16; 332 7; 
 333 9; 334 4; 335 7; 336 2; 338 5; 
 344 2; 345 4; 346 2; 347 2; 348 2; 
 349 2; 353 2; 358 2; 359 2; 361 100; 
 362 27; 363 18; 364 34; 365 9; 366 4; 
 376 7; 377 2; 378 2; 379 20; 380 7; 
 381 2; 390 2; 397 2; 451 2; 482 2; 

Name: M000000_A277001-101-xxx_NA_953334,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 953334,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A277001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A277001-101-xxx_
Synon: MST SEL MASS: 217|117|319|307|205
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8076027a-d26d-478d-b513-36f9ed04e33f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2426
Num Peaks: 107
 72 40; 82 45; 83 24; 85 8; 87 4; 
 88 8; 89 126; 90 8; 99 4; 100 32; 
 101 16; 102 8; 103 1000; 104 77; 105 32; 
 109 4; 113 4; 114 20; 115 12; 116 20; 
 117 300; 118 24; 119 24; 127 8; 129 291; 
 130 24; 131 61; 132 8; 133 215; 134 20; 
 135 16; 142 20; 143 45; 144 4; 151 4; 
 155 12; 157 154; 158 36; 159 8; 163 20; 
 168 4; 169 65; 172 45; 173 65; 174 36; 
 175 20; 176 4; 177 4; 186 8; 188 4; 
 189 97; 190 24; 191 271; 192 49; 201 8; 
 204 275; 205 372; 206 81; 207 45; 214 4; 
 215 4; 217 397; 218 77; 219 28; 221 12; 
 222 4; 229 32; 230 16; 231 12; 232 4; 
 233 20; 235 4; 243 28; 244 28; 245 12; 
 246 16; 265 4; 271 20; 272 4; 277 12; 
 281 12; 283 4; 291 16; 292 4; 297 12; 
 300 12; 305 20; 306 8; 307 97; 308 28; 
 309 8; 319 393; 320 126; 321 49; 322 8; 
 331 12; 332 16; 333 4; 348 4; 355 4; 
 358 4; 369 20; 370 8; 390 4; 409 4; 
 434 16; 524 8; 

Name: M000048_A277002-101-xxx_NA_880335,56_TRUE_MDN35_FAME_Maltose (1MEOX) (8TMS) BP
Synon: MST N: Maltose (1MEOX) (8TMS) BP
Synon: RI: 880335,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A277002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A277002-101-xxx_
Synon: MST SEL MASS: 160|204|361|319|271
Synon: METB: M000048_D-, alpha-_rare
Synon: METB N: .beta.-D-Glucopyranose, 4-O-.alpha.-D-glucopyranosyl-
Synon: METB N: 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose
Synon: METB N: 4-(alpha-D-glucopyranosido)-alpha-glucopyranose
Synon: METB N: 4-(alpha-D-glucosido)-D-glucose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-D-glucopyranose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-D-glucose
Synon: METB N: alpha-D-Glcp-(1->4)-alpha-D-Glcp
Synon: METB N: alpha-D-Glcp-(1->4)-beta-D-Glcp
Synon: METB N: alpha-D-Glcp-(1->4)-D-Glcp
Synon: METB N: alpha-D-Glcp-1,4-D-Glc
Synon: METB N: alpha-D-Glucopyranose, 4-O-alpha-D-glucopyranosyl- (9CI)
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-D-glucose
Synon: METB N: alpha-malt sugar
Synon: METB N: alpha-Malt sugar
Synon: METB N: alpha-maltose
Synon: METB N: beta-maltose
Synon: METB N: Cextromaltose
Synon: METB N: D-(+)-maltose
Synon: METB N: D-Glucose, 4-O-.alpha.-D-glucopyranosyl-
Synon: METB N: D-maltose
Synon: METB N: Malt sugar
Synon: METB N: maltobiose
Synon: METB N: maltose
Synon: METB N: Maltose
Synon: METB N: MALTOSE
Synon: METB N: Maltose, alpha-
Synon: METB N: Maltose, beta-
Synon: METB N: Malzzucker
Synon: METB CAS: 4482-75-1
Synon: METB KEGG: C00185
Synon: METB MAPMAN: maltose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1
Synon: METB InChIKey: GUBGYTABKSRVRQ-ASMJPISFSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000048_D-, beta-_preferred
Synon: METB N: .beta.-D-Glucopyranose, 4-O-.alpha.-D-glucopyranosyl-
Synon: METB N: 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose
Synon: METB N: 4-(alpha-D-glucopyranosido)-alpha-glucopyranose
Synon: METB N: 4-(alpha-D-glucosido)-D-glucose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-D-glucopyranose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-D-glucose
Synon: METB N: alpha-D-Glcp-(1->4)-alpha-D-Glcp
Synon: METB N: alpha-D-Glcp-(1->4)-beta-D-Glcp
Synon: METB N: alpha-D-Glcp-(1->4)-D-Glcp
Synon: METB N: alpha-D-Glcp-1,4-D-Glc
Synon: METB N: alpha-D-Glucopyranose, 4-O-alpha-D-glucopyranosyl- (9CI)
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-D-glucose
Synon: METB N: alpha-malt sugar
Synon: METB N: alpha-Malt sugar
Synon: METB N: alpha-maltose
Synon: METB N: beta-maltose
Synon: METB N: Cextromaltose
Synon: METB N: D-(+)-maltose
Synon: METB N: D-Glucose, 4-O-.alpha.-D-glucopyranosyl-
Synon: METB N: D-maltose
Synon: METB N: Malt sugar
Synon: METB N: maltobiose
Synon: METB N: maltose
Synon: METB N: Maltose
Synon: METB N: MALTOSE
Synon: METB N: Maltose, alpha-
Synon: METB N: Maltose, beta-
Synon: METB N: Malzzucker
Synon: METB CAS: 133-99-3
Synon: METB KEGG: C00185
Synon: METB MAPMAN: maltose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1
Synon: METB InChIKey: GUBGYTABKSRVRQ-QUYVBRFLSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000048_NA_correct
Synon: METB N: .beta.-D-Glucopyranose, 4-O-.alpha.-D-glucopyranosyl-
Synon: METB N: 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose
Synon: METB N: 4-(alpha-D-glucopyranosido)-alpha-glucopyranose
Synon: METB N: 4-(alpha-D-glucosido)-D-glucose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-D-glucopyranose
Synon: METB N: 4-O-alpha-D-glucopyranosyl-D-glucose
Synon: METB N: alpha-D-Glcp-(1->4)-alpha-D-Glcp
Synon: METB N: alpha-D-Glcp-(1->4)-beta-D-Glcp
Synon: METB N: alpha-D-Glcp-(1->4)-D-Glcp
Synon: METB N: alpha-D-Glcp-1,4-D-Glc
Synon: METB N: alpha-D-Glucopyranose, 4-O-alpha-D-glucopyranosyl- (9CI)
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-D-glucose
Synon: METB N: alpha-malt sugar
Synon: METB N: alpha-Malt sugar
Synon: METB N: alpha-maltose
Synon: METB N: beta-maltose
Synon: METB N: Cextromaltose
Synon: METB N: D-(+)-maltose
Synon: METB N: D-Glucose, 4-O-.alpha.-D-glucopyranosyl-
Synon: METB N: D-maltose
Synon: METB N: Malt sugar
Synon: METB N: maltobiose
Synon: METB N: maltose
Synon: METB N: Maltose
Synon: METB N: MALTOSE
Synon: METB N: Maltose, alpha-
Synon: METB N: Maltose, beta-
Synon: METB N: Malzzucker
Synon: METB KEGG: C00185
Synon: METB MAPMAN: maltose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1
Synon: METB InChIKey: GUBGYTABKSRVRQ-PICCSMPSSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ca86037d-7f24-46eb-868a-c23cda03a45a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 17 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2427
Num Peaks: 202
 71 12; 76 18; 81 38; 82 8; 83 14; 
 85 17; 87 16; 88 11; 89 158; 90 14; 
 91 10; 97 27; 99 15; 100 46; 101 50; 
 102 31; 103 658; 104 66; 105 54; 106 9; 
 109 19; 110 5; 111 15; 113 25; 114 13; 
 115 22; 116 28; 117 320; 118 32; 119 31; 
 126 5; 127 18; 128 9; 129 380; 130 60; 
 131 88; 132 16; 133 181; 134 24; 135 18; 
 139 9; 140 5; 141 14; 142 17; 143 71; 
 144 11; 145 25; 150 12; 151 8; 152 5; 
 153 13; 154 8; 155 58; 156 13; 157 76; 
 158 16; 159 20; 160 130; 161 36; 162 10; 
 163 36; 164 7; 165 4; 167 6; 169 264; 
 170 44; 171 25; 172 14; 173 28; 174 11; 
 175 16; 176 4; 177 18; 178 9; 179 5; 
 180 5; 181 5; 182 4; 183 18; 184 4; 
 185 8; 186 11; 187 9; 188 5; 189 108; 
 190 27; 191 198; 192 31; 193 17; 195 4; 
 196 6; 197 5; 198 5; 199 10; 200 5; 
 201 16; 202 8; 203 51; 204 1000; 205 386; 
 206 124; 207 52; 208 10; 209 8; 210 9; 
 211 5; 214 6; 215 18; 216 11; 217 594; 
 218 136; 219 66; 220 14; 221 35; 222 9; 
 223 7; 227 10; 228 7; 229 50; 230 27; 
 231 63; 232 18; 233 61; 234 16; 235 23; 
 236 5; 240 4; 241 14; 242 9; 243 141; 
 244 36; 245 36; 246 16; 247 23; 248 6; 
 249 5; 255 7; 256 5; 257 15; 258 6; 
 259 23; 260 7; 261 5; 262 5; 263 4; 
 265 9; 268 16; 269 9; 270 8; 271 154; 
 272 38; 273 33; 274 13; 275 10; 276 5; 
 277 5; 278 4; 289 4; 291 20; 292 7; 
 293 6; 300 31; 301 9; 302 5; 304 8; 
 305 32; 306 13; 307 14; 308 5; 317 13; 
 318 12; 319 157; 320 51; 321 24; 322 6; 
 331 42; 332 24; 333 14; 334 6; 345 12; 
 346 6; 347 6; 358 3; 359 9; 360 28; 
 361 922; 362 308; 363 147; 364 33; 365 10; 
 373 8; 374 6; 376 6; 390 21; 391 8; 
 392 5; 409 5; 435 4; 450 5; 451 18; 
 452 9; 453 5; 

Name: M000000_A277004-101-xxx_NA_953337,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 953337,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A277004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A277004-101-xxx_
Synon: MST SEL MASS: 175|164|188|426|136
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/76060dce-d954-4870-bd23-776f06f010b6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2428
Num Peaks: 25
 87 39; 108 67; 116 52; 127 32; 135 77; 
 136 295; 137 26; 164 838; 165 71; 169 282; 
 175 1000; 176 130; 177 70; 188 560; 190 43; 
 208 66; 250 11; 266 40; 290 7; 304 15; 
 394 10; 426 40; 427 10; 428 7; 441 6; 

Name: M000786_A277005-101-xxx_NA_885397,12_PRED_MDN35_FAME_Turanose (1MEOX) (8TMS) MP
Synon: MST N: Turanose (1MEOX) (8TMS) MP
Synon: RI: 885397,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A277005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A277005-101-xxx_
Synon: MST SEL MASS: 217|244|276|361|390
Synon: METB: M000786_D-(+)-_preferred
Synon: METB N: 1-alpha-D-glucopyranosyl-3-D-fructose
Synon: METB N: 3-O-alpha-D-glucopyranosyl-D-fructose
Synon: METB N: 3-O-alpha-D-Glucopyranosyl-D-fructose
Synon: METB N: alpha-D-Glcp-(1->3)-D-Fru
Synon: METB N: alpha-D-Glcp-1,3-D-Fru
Synon: METB N: alpha-D-glucopyranosyl-(1->3)-D-fructose
Synon: METB N: D-(+)-Turanose
Synon: METB N: D-Turanose
Synon: METB N: turanose
Synon: METB N: Turanose
Synon: METB CAS: 547-25-1
Synon: METB KEGG: C01742
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1
Synon: METB InChIKey: RULSWEULPANCDV-PIXUTMIVSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000786_DL-_correct
Synon: METB N: 1-alpha-D-glucopyranosyl-3-D-fructose
Synon: METB N: 3-O-alpha-D-glucopyranosyl-D-fructose
Synon: METB N: 3-O-alpha-D-Glucopyranosyl-D-fructose
Synon: METB N: alpha-D-Glcp-(1->3)-D-Fru
Synon: METB N: alpha-D-Glcp-1,3-D-Fru
Synon: METB N: alpha-D-glucopyranosyl-(1->3)-D-fructose
Synon: METB N: D-(+)-Turanose
Synon: METB N: D-Turanose
Synon: METB N: turanose
Synon: METB N: Turanose
Synon: METB KEGG: C19636
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2
Synon: METB InChIKey: RULSWEULPANCDV-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d82ddbb9-ca72-4707-8bb3-73c3dc91d478.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2429
Num Peaks: 214
 70 12; 76 15; 81 27; 82 81; 84 81; 
 85 27; 86 14; 87 16; 88 25; 89 220; 
 90 19; 91 11; 94 5; 96 6; 97 9; 
 98 8; 99 17; 100 16; 101 70; 102 23; 
 103 1000; 104 96; 105 47; 106 4; 108 5; 
 109 15; 110 11; 111 13; 112 7; 113 32; 
 114 95; 115 29; 116 42; 117 459; 118 44; 
 119 42; 124 5; 125 5; 126 28; 127 20; 
 128 16; 129 335; 130 49; 131 93; 132 20; 
 133 221; 134 29; 135 17; 139 9; 140 9; 
 141 14; 142 21; 143 58; 144 16; 145 29; 
 146 20; 150 14; 151 7; 152 6; 153 11; 
 154 14; 155 36; 156 26; 157 48; 158 12; 
 159 14; 160 6; 161 10; 163 28; 164 5; 
 166 7; 167 6; 168 17; 169 139; 170 25; 
 171 15; 172 18; 173 39; 174 11; 175 22; 
 177 13; 178 4; 180 11; 181 7; 182 7; 
 183 11; 184 7; 185 6; 186 12; 187 8; 
 188 7; 189 102; 190 31; 191 267; 192 49; 
 193 23; 194 4; 196 12; 197 5; 198 12; 
 199 10; 200 7; 201 14; 202 41; 203 50; 
 204 688; 205 757; 206 166; 207 69; 208 10; 
 209 4; 212 6; 214 95; 215 34; 216 34; 
 217 773; 218 178; 219 77; 220 12; 221 32; 
 222 8; 223 4; 227 7; 228 9; 229 32; 
 230 23; 231 31; 232 14; 233 20; 234 5; 
 235 4; 240 7; 241 13; 242 13; 243 84; 
 244 123; 245 47; 246 17; 247 9; 254 5; 
 255 8; 256 22; 257 13; 258 9; 259 12; 
 260 43; 261 12; 262 11; 263 60; 264 13; 
 265 10; 268 8; 269 6; 270 11; 271 67; 
 272 24; 273 11; 274 11; 275 61; 276 201; 
 277 80; 278 31; 279 9; 286 4; 288 9; 
 289 5; 291 22; 292 8; 293 4; 300 6; 
 301 5; 302 7; 304 8; 305 33; 306 23; 
 307 286; 308 85; 309 39; 310 10; 317 7; 
 318 6; 319 26; 320 9; 321 7; 328 5; 
 330 7; 331 30; 332 14; 333 12; 334 7; 
 335 9; 336 5; 344 5; 345 9; 346 9; 
 347 5; 348 4; 358 18; 359 17; 360 33; 
 361 308; 362 103; 363 49; 364 23; 376 6; 
 377 5; 389 8; 390 65; 391 46; 392 21; 
 393 8; 480 33; 481 16; 482 7; 

Name: M000098_A277006-101-xxx_NA_954162,88_PRED_MDN35_FAME_Guanosine (4TMS)  (coeluting with Guanosine (5TMS))
Synon: MST N: Guanosine (4TMS)  (coeluting with Guanosine (5TMS))
Synon: RI: 954162,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A277006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A277006-101-xxx_
Synon: MST SEL MASS: 230|245|296|556|571
Synon: METB: M000098_DL-_correct
Synon: METB N: (R)-(&#8722;)-2-(Anilinomethyl)pyrrolidine
Synon: METB N: 9-(beta-D-Ribofuranosyl)guanine
Synon: METB N: 9-8[ß-D-Ribofuraxosyl]guanine
Synon: METB N: Guanine, 9-beta-ribofuranosyl-
Synon: METB N: Guanine-9-beta-D-ribofuranoside
Synon: METB N: Guanosine
Synon: METB KEGG: C00387
Synon: METB MAPMAN: Guanosine
Synon: METB InChI: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)
Synon: METB InChIKey: NYHBQMYGNKIUIF-UHFFFAOYSA-N
Synon: METB CLASS: Nucleoside
Synon: METB: M000098_D-_preferred
Synon: METB N: (R)-(&#8722;)-2-(Anilinomethyl)pyrrolidine
Synon: METB N: 9-(beta-D-Ribofuranosyl)guanine
Synon: METB N: 9-8[ß-D-Ribofuraxosyl]guanine
Synon: METB N: Guanine, 9-beta-ribofuranosyl-
Synon: METB N: Guanine-9-beta-D-ribofuranoside
Synon: METB N: Guanosine
Synon: METB CAS: 118-00-3
Synon: METB KEGG: C00387
Synon: METB MAPMAN: Guanosine
Synon: METB InChI: InChI=1S/C10H13N5O5.H2O/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9;/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19);1H2/t3-,5-,6-,9-;/m1./s1
Synon: METB InChIKey: YCHNAJLCEKPFHB-GWTDSMLYSA-N
Synon: METB CLASS: Nucleoside
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3a333237-2beb-4507-8257-d7067ca82f69.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H45N5O5Si4
MW: 571,966
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2430
Num Peaks: 157
 70 17; 76 25; 77 38; 79 30; 81 13; 
 84 25; 85 38; 86 13; 87 21; 89 51; 
 93 13; 97 42; 98 13; 99 89; 100 34; 
 101 89; 103 843; 104 72; 105 38; 110 13; 
 111 34; 113 38; 115 301; 116 47; 117 165; 
 118 13; 119 30; 125 13; 126 13; 127 25; 
 129 229; 130 25; 131 97; 133 178; 134 47; 
 135 34; 141 42; 142 25; 143 110; 144 25; 
 145 55; 146 42; 150 13; 152 13; 153 38; 
 154 17; 155 13; 157 89; 158 25; 159 13; 
 163 13; 165 21; 166 42; 167 17; 169 271; 
 170 34; 171 51; 175 13; 177 13; 179 25; 
 180 30; 181 25; 182 17; 187 13; 189 81; 
 190 38; 191 64; 192 21; 193 21; 194 13; 
 195 13; 196 17; 204 17; 205 25; 207 59; 
 208 419; 209 55; 210 17; 215 38; 217 699; 
 218 144; 219 72; 220 30; 221 38; 222 102; 
 223 258; 224 284; 225 55; 226 13; 229 21; 
 230 1000; 231 250; 232 123; 233 21; 234 17; 
 236 21; 243 424; 244 81; 245 903; 246 186; 
 247 89; 248 34; 249 13; 250 17; 252 742; 
 253 131; 254 38; 257 25; 258 72; 259 331; 
 260 85; 261 30; 262 13; 263 17; 264 47; 
 265 13; 278 13; 280 89; 281 30; 282 17; 
 294 42; 295 127; 296 508; 297 114; 298 55; 
 299 21; 309 13; 320 21; 321 13; 322 93; 
 323 21; 324 30; 336 21; 337 25; 338 186; 
 339 51; 340 21; 348 47; 349 13; 350 119; 
 351 34; 352 17; 353 17; 378 17; 391 13; 
 392 17; 410 38; 466 25; 468 13; 481 25; 
 482 13; 556 148; 557 59; 558 38; 571 97; 
 572 47; 573 21; 

Name: M000000_A277007-101-xxx_NA_955798_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 955798
Synon: RI MDN35 FAME: PRED
Synon: MST: A277007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A277007-101-xxx_
Synon: MST SEL MASS: 361|217|204|160|318
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/478bcdc2-5e9d-49ba-b0e9-a380177e59ad.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2431
Num Peaks: 32
 79 376; 100 83; 101 83; 103 396; 117 193; 
 129 327; 131 139; 133 194; 160 219; 161 68; 
 169 165; 189 110; 191 233; 204 1000; 205 233; 
 206 83; 207 84; 217 617; 218 138; 219 69; 
 231 68; 243 138; 271 110; 299 68; 305 55; 
 318 96; 319 68; 361 599; 362 164; 363 96; 
 451 41; 461 55; 

Name: M000000_A277011-101-xxx_NA_956552,44_PRED_MDN35_FAME_NA277011
Synon: MST N: NA277011
Synon: RI: 956552,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A277011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A277011-101-xxx_
Synon: MST SEL MASS: 193|204|361|217|192
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e34617c4-b014-4cd3-b726-d7c7c6cc96ba.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2432
Num Peaks: 43
 89 20; 101 10; 103 100; 117 60; 129 80; 
 131 20; 133 40; 143 10; 151 10; 157 10; 
 160 30; 161 20; 163 10; 169 20; 177 50; 
 179 30; 189 40; 191 60; 192 478; 193 530; 
 194 90; 195 20; 204 1000; 205 188; 206 80; 
 207 10; 217 198; 218 50; 219 20; 220 10; 
 221 10; 231 30; 243 20; 271 20; 305 20; 
 311 10; 319 10; 331 20; 332 10; 361 118; 
 362 30; 363 20; 451 10; 

Name: M000000_A277012-101-xxx_NA_957190,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 957190,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A277012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A277012-101-xxx_
Synon: MST SEL MASS: 361|217|204|160|318
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b7203436-9d56-48ff-ba20-9b86b1fe5f0e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2433
Num Peaks: 41
 89 40; 100 40; 101 53; 103 221; 117 119; 
 129 195; 130 40; 131 53; 133 105; 143 40; 
 157 40; 160 169; 161 53; 169 105; 189 79; 
 191 132; 192 40; 193 40; 204 1000; 205 195; 
 206 79; 207 66; 217 458; 218 105; 219 53; 
 221 26; 231 40; 243 79; 259 26; 271 79; 
 291 26; 305 53; 307 26; 319 40; 331 26; 
 361 551; 362 155; 363 79; 364 26; 451 40; 
 480 13; 

Name: M000000_A277013-101-xxx_NA_957595,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 957595,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A277013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A277013-101-xxx_
Synon: MST SEL MASS: 437|217|204|361|451
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1cc28b40-1570-4673-a00a-3ef39180b3be.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2434
Num Peaks: 44
 103 208; 117 60; 129 248; 130 30; 131 30; 
 133 40; 143 20; 145 30; 157 20; 169 40; 
 189 60; 191 228; 192 50; 204 740; 205 168; 
 206 80; 215 20; 217 1000; 218 198; 219 80; 
 220 30; 230 70; 231 50; 243 60; 245 20; 
 247 30; 257 30; 259 20; 271 80; 272 20; 
 291 20; 305 30; 319 30; 320 20; 347 20; 
 361 348; 362 80; 363 60; 437 218; 438 70; 
 439 50; 440 10; 451 60; 452 20; 

Name: M001098_A277014-101-xxx_NA_951607,44_TRUE_MDN35_FAME_Prostaglandin D2 (1MEOX) (3TMS) MP
Synon: MST N: Prostaglandin D2 (1MEOX) (3TMS) MP
Synon: RI: 951607,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A277014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A277014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001098_NA_correct
Synon: METB N: (5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate
Synon: METB N: (5Z,13E,15S)-9alpha,15-dihydroxy-11-oxoprosta-5,13-dien-1-oic acid
Synon: METB N: 11-Dehydroprostaglandin F2-alpha
Synon: METB N: PGD2
Synon: METB N: prostaglandin D2
Synon: METB N: Prostaglandin D2
Synon: METB KEGG: C00696
Synon: METB InChI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1
Synon: METB InChIKey: BHMBVRSPMRCCGG-OUTUXVNYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8a2acff0-885a-4fc7-9082-475547ddfe77.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C30H59NO5Si3
MW: 598,051
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2435
Num Peaks: 495
 70 55; 71 199; 72 174; 76 268; 77 363; 
 78 99; 79 432; 80 157; 81 481; 82 60; 
 83 137; 84 43; 85 85; 86 45; 87 39; 
 88 25; 89 1000; 90 112; 91 551; 92 109; 
 93 216; 94 71; 95 113; 96 30; 97 52; 
 98 63; 99 279; 100 51; 101 154; 102 41; 
 103 370; 104 96; 105 347; 106 134; 107 119; 
 108 41; 109 163; 110 68; 111 152; 112 36; 
 113 52; 114 35; 115 146; 116 165; 117 552; 
 118 210; 119 167; 120 64; 121 61; 122 29; 
 123 78; 124 36; 125 26; 126 40; 127 80; 
 128 84; 129 641; 130 392; 131 344; 132 138; 
 133 517; 134 101; 135 80; 136 40; 137 27; 
 138 16; 139 33; 140 40; 141 68; 142 229; 
 143 226; 144 143; 145 139; 146 60; 150 36; 
 151 73; 152 52; 153 47; 154 57; 155 142; 
 156 116; 157 139; 158 111; 159 75; 160 51; 
 161 46; 162 40; 163 46; 164 25; 165 49; 
 166 49; 167 87; 168 83; 169 87; 170 111; 
 171 85; 172 70; 173 471; 174 95; 175 79; 
 176 27; 177 20; 178 32; 179 47; 180 58; 
 181 79; 182 110; 183 104; 184 60; 185 51; 
 186 51; 187 52; 188 57; 189 40; 190 55; 
 191 74; 192 38; 193 38; 194 47; 195 38; 
 196 53; 197 55; 198 66; 199 354; 200 175; 
 201 55; 202 36; 203 40; 204 41; 205 41; 
 206 159; 207 69; 208 46; 209 22; 210 16; 
 211 23; 212 33; 213 46; 214 51; 215 28; 
 216 24; 217 45; 218 44; 219 28; 220 37; 
 221 29; 222 25; 223 32; 224 61; 225 31; 
 226 34; 227 23; 228 17; 229 11; 230 33; 
 231 21; 232 27; 233 17; 234 17; 235 13; 
 236 27; 237 29; 238 22; 239 13; 240 18; 
 241 12; 242 20; 243 15; 244 18; 245 19; 
 246 25; 247 18; 248 16; 249 15; 250 12; 
 251 12; 252 28; 253 15; 254 21; 255 19; 
 256 25; 257 12; 258 11; 259 7; 260 19; 
 261 16; 262 15; 263 12; 264 14; 265 11; 
 266 10; 267 8; 268 13; 269 10; 270 12; 
 271 7; 272 32; 273 24; 274 26; 275 10; 
 276 43; 277 19; 278 33; 279 15; 280 15; 
 281 7; 282 5; 283 15; 284 7; 285 4; 
 286 9; 287 10; 288 14; 289 8; 290 19; 
 291 10; 292 13; 293 5; 294 14; 295 16; 
 296 309; 297 86; 298 37; 299 10; 300 7; 
 301 3; 302 6; 303 5; 304 9; 305 5; 
 306 4; 307 4; 308 41; 309 15; 310 6; 
 311 4; 312 5; 313 28; 314 28; 315 17; 
 316 39; 317 13; 318 8; 319 5; 320 11; 
 321 32; 322 13; 323 5; 324 2; 325 3; 
 326 22; 327 9; 328 8; 329 4; 330 4; 
 331 2; 332 9; 333 7; 334 19; 335 8; 
 336 4; 337 2; 338 2; 339 4; 340 5; 
 341 3; 342 3; 343 2; 344 5; 345 7; 
 346 44; 347 17; 348 11; 349 5; 350 5; 
 351 4; 352 4; 353 5; 354 2; 355 2; 
 356 1; 357 2; 358 2; 359 1; 360 3; 
 361 2; 362 5; 363 12; 364 17; 365 8; 
 366 29; 367 13; 368 7; 369 3; 370 6; 
 371 3; 372 2; 373 1; 374 1; 375 1; 
 376 4; 377 3; 378 4; 379 5; 380 11; 
 381 5; 382 4; 383 2; 384 3; 385 3; 
 386 36; 387 21; 388 14; 389 7; 390 14; 
 391 7; 392 5; 393 2; 394 4; 395 2; 
 396 2; 397 2; 398 18; 399 9; 400 3; 
 401 1; 402 3; 403 3; 404 21; 405 18; 
 406 21; 407 10; 408 5; 409 2; 410 3; 
 411 3; 412 3; 413 2; 414 1; 415 0; 
 416 0; 417 1; 418 2; 419 1; 420 1; 
 421 1; 422 3; 423 6; 424 10; 425 6; 
 426 3; 427 1; 428 1; 429 1; 430 0; 
 431 0; 432 1; 433 1; 434 4; 435 24; 
 436 172; 437 84; 438 36; 439 13; 440 4; 
 441 2; 442 1; 443 1; 444 0; 445 1; 
 446 1; 447 1; 448 1; 449 1; 450 2; 
 451 1; 452 1; 453 2; 454 1; 455 0; 
 456 0; 458 0; 459 2; 460 6; 461 5; 
 462 3; 463 2; 464 1; 465 1; 466 4; 
 467 3; 468 2; 469 1; 470 0; 471 0; 
 473 0; 474 1; 475 6; 476 37; 477 25; 
 478 14; 479 8; 480 8; 481 5; 482 3; 
 483 2; 484 3; 485 2; 486 1; 487 0; 
 488 0; 489 0; 490 0; 491 1; 492 8; 
 493 7; 494 13; 495 14; 496 10; 497 5; 
 498 2; 499 1; 500 0; 501 0; 502 0; 
 503 1; 504 0; 505 1; 506 1; 507 3; 
 508 3; 509 1; 510 1; 511 0; 512 0; 
 513 0; 515 0; 516 0; 517 0; 518 0; 
 519 0; 520 0; 521 0; 522 0; 523 1; 
 524 2; 525 18; 526 102; 527 71; 528 32; 
 529 12; 530 4; 531 1; 532 0; 533 0; 
 535 0; 536 0; 537 0; 538 0; 539 0; 
 541 0; 543 0; 549 0; 550 2; 551 2; 
 552 1; 553 1; 554 0; 556 0; 558 0; 
 564 2; 565 14; 566 53; 567 44; 568 22; 
 569 9; 570 2; 571 1; 574 0; 575 0; 
 576 0; 580 0; 581 1; 582 5; 583 4; 
 584 1; 585 0; 592 0; 593 0; 594 0; 
 596 1; 597 3; 598 3; 599 1; 600 0; 

Name: M000845_A277015-101-xxx_NA_960317,5_PRED_MDN35_FAME_Androst-4-en-3,17-dione (2MEOX) BP
Synon: MST N: Androst-4-en-3,17-dione (2MEOX) BP
Synon: RI: 960317,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A277015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A277015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000845_NA_correct
Synon: METB N: 4- Androsten-3, 17- dione
Synon: METB N: 4-Androstene-3,17-dione
Synon: METB N: 4-ANDROSTENE-3-17-DIONE
Synon: METB N: androst-4-ene-3,17-dione
Synon: METB N: Androst-4-ene-3,17-dione
Synon: METB N: Androstendione
Synon: METB N: Androstenedione
Synon: METB N: Delta(4)-androsten-3,17-dione
Synon: METB N: Delta(4)-androstene-3,17-dione
Synon: METB CAS: 63-05-8
Synon: METB KEGG: C00280
Synon: METB InChI: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
Synon: METB InChIKey: AEMFNILZOJDQLW-QAGGRKNESA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/01ebb6fc-00d5-4bc3-a348-685781122a7e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H32N2O2
MW: 344,492
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2436
Num Peaks: 317
 70 85; 71 59; 72 25; 76 37; 77 817; 
 78 271; 79 993; 80 296; 81 264; 82 176; 
 83 90; 84 83; 85 32; 86 19; 87 25; 
 88 9; 89 66; 90 41; 91 1000; 92 252; 
 93 442; 94 274; 95 128; 96 108; 97 30; 
 98 23; 99 17; 100 13; 101 12; 102 34; 
 103 147; 104 209; 105 410; 106 247; 107 179; 
 108 221; 109 117; 110 83; 111 37; 112 46; 
 113 18; 114 12; 115 188; 116 121; 117 252; 
 118 200; 119 209; 120 255; 121 102; 122 134; 
 123 53; 124 70; 125 836; 126 168; 127 64; 
 128 125; 129 142; 130 142; 131 182; 132 163; 
 133 112; 134 190; 135 74; 136 83; 137 545; 
 138 248; 139 131; 140 39; 141 72; 142 61; 
 143 121; 144 110; 145 109; 146 125; 150 39; 
 151 274; 152 133; 153 292; 154 65; 155 55; 
 156 61; 157 78; 158 95; 159 62; 160 95; 
 161 48; 162 79; 163 20; 164 32; 165 38; 
 166 35; 167 34; 168 33; 169 39; 170 51; 
 171 38; 172 78; 173 44; 174 55; 175 23; 
 176 29; 177 10; 178 34; 179 18; 180 21; 
 181 27; 182 29; 183 34; 184 44; 185 32; 
 186 33; 187 18; 188 21; 189 9; 190 16; 
 191 10; 192 50; 193 23; 194 21; 195 21; 
 196 25; 197 23; 198 28; 199 18; 200 26; 
 201 11; 202 22; 203 7; 204 16; 205 9; 
 206 36; 207 27; 208 22; 209 25; 210 27; 
 211 23; 212 28; 213 15; 214 15; 215 5; 
 216 6; 217 3; 218 9; 219 5; 220 14; 
 221 10; 222 15; 223 15; 224 35; 225 27; 
 226 31; 227 16; 228 22; 229 8; 230 7; 
 231 2; 232 5; 233 7; 234 5; 235 6; 
 236 9; 237 11; 238 15; 239 12; 240 15; 
 241 8; 242 19; 243 5; 244 7; 245 4; 
 246 2; 247 3; 248 4; 249 10; 250 17; 
 251 14; 252 9; 253 14; 254 12; 255 6; 
 256 14; 257 5; 258 14; 259 3; 260 1; 
 261 0; 262 1; 263 1; 264 16; 265 19; 
 266 34; 267 66; 268 18; 269 5; 270 4; 
 271 1; 272 7; 273 2; 274 1; 275 0; 
 276 0; 277 0; 278 0; 279 4; 280 4; 
 281 55; 282 45; 283 27; 284 10; 285 4; 
 286 2; 287 0; 288 0; 289 0; 290 0; 
 292 0; 293 0; 295 0; 296 5; 297 11; 
 298 17; 299 8; 300 2; 301 1; 302 0; 
 303 0; 304 0; 305 0; 306 0; 309 0; 
 310 0; 311 5; 312 7; 313 211; 314 82; 
 315 19; 316 5; 317 1; 318 0; 319 0; 
 320 0; 321 0; 325 0; 326 0; 327 0; 
 328 1; 329 28; 330 10; 331 2; 332 0; 
 333 0; 334 1; 335 0; 336 1; 337 0; 
 342 0; 343 4; 344 210; 345 64; 346 11; 
 347 1; 348 0; 349 0; 350 0; 359 0; 
 364 0; 366 0; 367 0; 376 0; 378 0; 
 382 0; 383 0; 386 0; 394 0; 400 0; 
 405 0; 408 0; 415 0; 417 0; 423 0; 
 431 0; 436 0; 437 0; 439 0; 453 0; 
 456 0; 471 0; 477 0; 479 0; 485 0; 
 486 0; 491 0; 492 0; 496 0; 507 0; 
 508 0; 516 0; 517 0; 525 0; 526 0; 
 532 0; 539 0; 542 0; 543 0; 549 0; 
 551 0; 552 0; 558 0; 569 0; 570 0; 
 578 0; 580 0; 586 0; 589 0; 590 0; 
 596 0; 599 0; 

Name: M001102_A277016-101-xxx_NA_978718,56_TRUE_MDN35_FAME_Guanosine, 2'-deoxy- (4TMS)
Synon: MST N: Guanosine, 2'-deoxy- (4TMS)
Synon: RI: 978718,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A277016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A277016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001102_NA_correct
Synon: METB N: 2-amino-9-(2-deoxy-9-beta-D-ribofuranosyl)-9H-purin-6-ol
Synon: METB N: 2'-deoxyguanosine
Synon: METB N: Deoxyguanosine
Synon: METB N: dG
Synon: METB N: Guanosine, 2'-deoxy-
Synon: METB KEGG: C00330
Synon: METB InChI: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
Synon: METB InChIKey: YKBGVTZYEHREMT-KVQBGUIXSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/55c4a74c-2a6d-4658-9e5f-6b1095f7c6c1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H45N5O4Si4
MW: 555,967
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2437
Num Peaks: 375
 70 36; 71 39; 72 90; 76 49; 77 49; 
 78 8; 79 21; 80 19; 81 308; 82 28; 
 83 14; 84 81; 85 53; 86 28; 87 34; 
 88 10; 89 40; 90 4; 91 5; 92 11; 
 93 5; 94 6; 95 10; 96 10; 97 13; 
 98 22; 99 144; 100 67; 101 140; 102 28; 
 103 1000; 104 92; 105 47; 106 8; 107 6; 
 108 4; 109 7; 110 17; 111 61; 112 15; 
 113 43; 114 10; 115 36; 116 24; 117 168; 
 118 25; 119 25; 120 6; 121 4; 122 6; 
 123 7; 124 14; 125 28; 126 10; 127 34; 
 128 11; 129 90; 130 29; 131 120; 132 41; 
 133 133; 134 29; 135 14; 136 13; 137 13; 
 138 25; 139 14; 140 10; 141 25; 142 18; 
 143 36; 144 12; 145 69; 146 49; 150 13; 
 151 8; 152 10; 153 7; 154 5; 156 22; 
 157 44; 158 55; 159 18; 160 10; 161 4; 
 162 5; 163 5; 164 12; 165 39; 166 117; 
 167 24; 168 17; 169 99; 171 114; 172 31; 
 173 28; 174 7; 175 5; 176 9; 177 6; 
 178 7; 179 6; 180 16; 181 9; 182 16; 
 183 7; 184 4; 185 4; 186 2; 187 6; 
 188 5; 189 45; 190 52; 191 37; 192 30; 
 193 9; 194 9; 195 5; 196 6; 197 6; 
 198 15; 199 4; 200 3; 201 1; 202 2; 
 203 2; 204 5; 205 12; 206 21; 207 26; 
 208 22; 209 8; 210 3; 211 4; 212 4; 
 213 1; 214 0; 215 3; 216 11; 217 25; 
 218 10; 219 12; 220 7; 221 21; 222 18; 
 223 15; 224 7; 225 4; 226 2; 227 1; 
 228 2; 229 1; 230 2; 231 4; 232 14; 
 233 4; 234 9; 235 4; 236 5; 237 6; 
 238 19; 239 12; 240 5; 241 2; 242 2; 
 243 2; 244 2; 245 6; 246 4; 247 3; 
 248 5; 249 2; 250 7; 251 16; 252 8; 
 253 4; 254 3; 255 1; 257 1; 259 1; 
 260 2; 262 4; 263 5; 264 71; 265 32; 
 266 15; 267 5; 268 3; 269 1; 270 1; 
 272 1; 273 1; 274 1; 275 1; 276 2; 
 277 3; 278 20; 279 40; 280 869; 281 280; 
 282 117; 283 24; 284 5; 285 3; 286 4; 
 287 5; 288 5; 289 6; 290 11; 291 7; 
 292 7; 293 5; 294 54; 295 507; 296 180; 
 297 75; 298 17; 299 4; 300 1; 301 2; 
 302 2; 303 1; 304 3; 305 5; 306 71; 
 307 23; 308 17; 309 6; 310 2; 311 1; 
 312 1; 313 1; 314 1; 315 1; 316 1; 
 317 1; 318 2; 319 1; 320 3; 321 10; 
 322 38; 323 17; 324 70; 325 30; 326 11; 
 327 2; 328 1; 329 0; 332 1; 333 1; 
 334 4; 335 1; 336 2; 337 3; 338 3; 
 339 0; 340 0; 344 0; 345 0; 346 1; 
 347 1; 348 1; 349 0; 350 2; 351 1; 
 352 9; 353 5; 354 3; 355 0; 358 0; 
 359 1; 360 1; 361 1; 362 1; 363 1; 
 364 1; 365 0; 366 1; 367 5; 368 5; 
 369 2; 370 1; 371 1; 372 0; 374 0; 
 375 0; 376 2; 378 1; 379 1; 380 1; 
 381 0; 382 1; 383 1; 384 0; 391 0; 
 392 1; 393 1; 394 7; 395 3; 396 1; 
 397 1; 398 0; 399 0; 401 0; 405 0; 
 406 1; 407 1; 408 1; 410 1; 413 1; 
 414 0; 415 0; 416 0; 419 0; 421 0; 
 422 1; 423 3; 424 2; 425 1; 427 0; 
 428 0; 429 0; 430 0; 431 0; 432 0; 
 433 1; 434 1; 435 1; 436 1; 437 1; 
 438 1; 439 1; 440 0; 441 1; 442 0; 
 445 0; 446 0; 447 0; 450 5; 451 2; 
 452 4; 453 2; 454 1; 456 0; 458 0; 
 462 0; 463 0; 464 1; 465 1; 466 1; 
 467 1; 472 0; 475 0; 477 0; 480 0; 
 481 1; 517 0; 528 0; 537 0; 538 0; 
 539 4; 540 17; 541 12; 542 6; 543 2; 
 544 1; 546 0; 553 1; 554 6; 555 28; 
 556 18; 557 11; 558 5; 559 2; 560 1; 

Name: M000812_A277017-101-xxx_NA_1004980,81_TRUE_MDN35_FAME_Flavone, 5,7-dihydroxy- (2TMS)
Synon: MST N: Flavone, 5,7-dihydroxy- (2TMS)
Synon: RI: 1004980,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A277017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A277017-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000812_no_correct
Synon: METB N: 5,7-dihydroxy flavone
Synon: METB N: 5,7-dihydroxy-2-phenyl-4H-chromen-4-one
Synon: METB N: 5,7-Dihydroxy-2-phenyl-chromen-4-one
Synon: METB N: 5,7-Dihydroxy-2-phenyl-chromen-4-one(Chrysin)
Synon: METB N: 5,7-Dihydroxy-2-phenyl-chromen-4-one; compound with methane
Synon: METB N: 5,7-dihydroxyflavone
Synon: METB N: 5,7-dihydroxy-flavone
Synon: METB N: 5,7-Dihydroxyflavone
Synon: METB N: chrysin
Synon: METB N: Chrysin
Synon: METB N: Flavone, 5,7-dihydroxy-
Synon: METB KEGG: C10028
Synon: METB InChI: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
Synon: METB InChIKey: RTIXKCRFFJGDFG-UHFFFAOYSA-N
Synon: METB CLASS: Flavonoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1f7fe132-9ecf-452e-8bd0-a5d6a36c1ac2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H26O4Si2
MW: 398,600
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2438
Num Peaks: 356
 70 16; 71 17; 72 22; 76 61; 77 247; 
 78 27; 79 32; 80 4; 81 12; 82 8; 
 83 44; 84 10; 85 30; 86 13; 87 27; 
 88 11; 89 29; 90 25; 91 34; 92 8; 
 93 26; 94 6; 95 15; 96 14; 97 13; 
 98 15; 99 66; 100 10; 101 24; 102 40; 
 103 39; 104 11; 105 169; 106 20; 107 29; 
 108 8; 109 23; 110 9; 111 16; 112 6; 
 113 13; 114 7; 115 35; 116 7; 117 18; 
 118 20; 119 26; 120 10; 121 19; 122 6; 
 123 14; 124 9; 125 24; 126 22; 127 15; 
 128 10; 129 68; 130 10; 131 28; 132 32; 
 133 84; 134 15; 135 32; 136 7; 137 16; 
 138 11; 139 44; 140 52; 141 20; 142 4; 
 143 15; 144 4; 145 16; 146 7; 150 26; 
 151 38; 152 49; 153 34; 154 37; 155 21; 
 156 6; 157 6; 158 2; 159 26; 160 9; 
 161 35; 162 19; 163 54; 164 24; 165 45; 
 166 12; 167 17; 168 10; 169 104; 170 21; 
 171 6; 172 2; 173 5; 174 7; 175 26; 
 176 84; 177 38; 178 32; 179 27; 180 12; 
 181 18; 182 8; 183 23; 184 386; 185 61; 
 186 5; 187 7; 188 5; 189 20; 190 9; 
 191 20; 192 8; 193 12; 194 5; 195 19; 
 196 5; 197 7; 198 2; 199 3; 200 3; 
 201 4; 202 8; 203 8; 204 4; 205 18; 
 206 7; 207 21; 208 8; 209 13; 210 4; 
 211 13; 212 4; 213 6; 214 2; 215 4; 
 216 2; 217 5; 218 3; 219 9; 220 6; 
 221 14; 222 7; 223 23; 224 8; 225 7; 
 226 4; 227 3; 228 2; 229 4; 230 1; 
 231 5; 232 2; 233 6; 234 5; 235 17; 
 236 13; 237 15; 238 5; 239 9; 240 3; 
 241 3; 242 1; 243 2; 244 1; 245 2; 
 246 1; 247 7; 248 4; 249 16; 250 7; 
 251 20; 252 12; 253 23; 254 8; 255 6; 
 256 2; 257 1; 258 1; 259 1; 260 2; 
 261 4; 262 3; 263 19; 264 11; 265 31; 
 266 12; 267 10; 268 4; 269 5; 270 2; 
 271 1; 272 1; 273 1; 274 1; 275 3; 
 276 3; 277 8; 278 8; 279 19; 280 13; 
 281 115; 282 78; 283 25; 284 7; 285 2; 
 286 1; 287 1; 288 1; 289 1; 290 2; 
 291 6; 292 5; 293 61; 294 35; 295 32; 
 296 11; 297 39; 298 10; 299 4; 300 1; 
 301 1; 302 1; 303 1; 304 1; 305 3; 
 306 3; 307 10; 308 19; 309 23; 310 36; 
 311 432; 312 111; 313 37; 314 9; 315 2; 
 316 1; 317 1; 318 1; 319 1; 320 1; 
 321 4; 322 3; 323 12; 324 5; 325 16; 
 326 7; 327 3; 328 1; 329 1; 330 0; 
 331 0; 332 0; 333 1; 334 1; 335 2; 
 336 2; 337 8; 338 5; 339 4; 340 3; 
 341 2; 342 1; 343 1; 344 1; 345 1; 
 346 1; 347 2; 348 2; 349 2; 350 3; 
 351 10; 352 8; 353 23; 354 16; 355 6; 
 356 3; 357 1; 358 1; 359 1; 360 1; 
 361 1; 362 1; 363 1; 364 1; 365 3; 
 366 3; 367 8; 368 5; 369 2; 370 1; 
 371 0; 373 0; 374 0; 375 0; 376 0; 
 377 1; 378 1; 379 3; 380 10; 381 47; 
 382 176; 383 1000; 384 381; 385 148; 386 35; 
 387 8; 388 2; 389 1; 390 1; 391 0; 
 392 0; 393 0; 394 0; 395 1; 396 3; 
 397 8; 398 4; 399 2; 400 0; 404 0; 
 405 0; 406 0; 407 0; 408 0; 409 0; 
 410 0; 411 0; 422 0; 423 0; 424 0; 
 425 0; 426 0; 427 0; 428 0; 439 0; 
 441 0; 442 0; 443 0; 444 0; 445 0; 
 456 0; 457 0; 458 0; 461 0; 462 0; 
 463 0; 465 0; 477 0; 482 0; 568 0; 
 595 0; 

Name: M000845_A277018-101-xxx_NA_958658,62_PRED_MDN35_FAME_Androst-4-en-3,17-dione (2MEOX) MP
Synon: MST N: Androst-4-en-3,17-dione (2MEOX) MP
Synon: RI: 958658,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A277018-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A277018-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000845_NA_correct
Synon: METB N: 4- Androsten-3, 17- dione
Synon: METB N: 4-Androstene-3,17-dione
Synon: METB N: 4-ANDROSTENE-3-17-DIONE
Synon: METB N: androst-4-ene-3,17-dione
Synon: METB N: Androst-4-ene-3,17-dione
Synon: METB N: Androstendione
Synon: METB N: Androstenedione
Synon: METB N: Delta(4)-androsten-3,17-dione
Synon: METB N: Delta(4)-androstene-3,17-dione
Synon: METB CAS: 63-05-8
Synon: METB KEGG: C00280
Synon: METB InChI: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
Synon: METB InChIKey: AEMFNILZOJDQLW-QAGGRKNESA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7c250428-69f3-43d5-8610-c6926615ff6d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H32N2O2
MW: 344,492
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2439
Num Peaks: 456
 70 86; 71 55; 72 26; 76 38; 77 818; 
 78 271; 79 988; 80 296; 81 254; 82 174; 
 83 89; 84 84; 85 31; 86 21; 87 25; 
 88 10; 89 65; 90 42; 91 1000; 92 253; 
 93 440; 94 277; 95 128; 96 109; 97 29; 
 98 24; 99 17; 100 13; 101 12; 102 34; 
 103 145; 104 209; 105 416; 106 254; 107 181; 
 108 225; 109 119; 110 85; 111 38; 112 49; 
 113 18; 114 12; 115 188; 116 119; 117 255; 
 118 202; 119 213; 120 264; 121 104; 122 136; 
 123 53; 124 71; 125 856; 126 168; 127 65; 
 128 128; 129 144; 130 140; 131 189; 132 170; 
 133 116; 134 192; 135 76; 136 84; 137 555; 
 138 255; 139 136; 140 40; 141 75; 142 64; 
 143 123; 144 112; 145 112; 146 127; 150 40; 
 151 276; 152 135; 153 293; 154 64; 155 56; 
 156 61; 157 83; 158 99; 159 66; 160 99; 
 161 50; 162 80; 163 19; 164 33; 165 40; 
 166 36; 167 34; 168 31; 169 39; 170 51; 
 171 38; 172 83; 173 46; 174 57; 175 23; 
 176 29; 177 10; 178 36; 179 18; 180 21; 
 181 27; 182 30; 183 34; 184 44; 185 32; 
 186 35; 187 19; 188 21; 189 9; 190 16; 
 191 11; 192 51; 193 23; 194 21; 195 21; 
 196 26; 197 24; 198 29; 199 19; 200 27; 
 201 11; 202 23; 203 7; 204 16; 205 10; 
 206 38; 207 27; 208 22; 209 25; 210 27; 
 211 23; 212 27; 213 15; 214 14; 215 6; 
 216 6; 217 3; 218 9; 219 6; 220 15; 
 221 10; 222 15; 223 16; 224 35; 225 28; 
 226 30; 227 16; 228 23; 229 8; 230 7; 
 231 2; 232 6; 233 7; 234 6; 235 6; 
 236 10; 237 11; 238 16; 239 13; 240 16; 
 241 8; 242 19; 243 5; 244 7; 245 4; 
 246 3; 247 3; 248 4; 249 10; 250 18; 
 251 14; 252 10; 253 14; 254 13; 255 6; 
 256 14; 257 5; 258 15; 259 4; 260 1; 
 261 1; 262 1; 263 1; 264 17; 265 19; 
 266 35; 267 65; 268 18; 269 5; 270 4; 
 271 1; 272 8; 273 2; 274 1; 275 0; 
 276 0; 277 0; 278 0; 279 3; 280 4; 
 281 55; 282 45; 283 27; 284 9; 285 4; 
 286 2; 287 0; 288 1; 289 0; 290 0; 
 291 0; 292 0; 293 0; 294 0; 295 0; 
 296 6; 297 12; 298 18; 299 8; 300 2; 
 301 1; 302 1; 303 1; 304 1; 305 0; 
 306 0; 307 0; 308 0; 309 0; 310 0; 
 311 5; 312 9; 313 217; 314 83; 315 20; 
 316 6; 317 1; 318 0; 319 0; 320 0; 
 321 0; 322 0; 324 0; 325 0; 326 0; 
 327 0; 328 1; 329 31; 330 10; 331 2; 
 332 1; 333 1; 334 1; 335 1; 336 0; 
 337 1; 338 0; 342 0; 343 4; 344 219; 
 345 67; 346 11; 347 1; 348 0; 349 0; 
 350 0; 351 0; 352 0; 353 0; 361 0; 
 362 0; 363 0; 364 0; 365 0; 366 0; 
 367 0; 368 0; 369 0; 371 0; 372 0; 
 373 0; 374 0; 375 0; 378 0; 379 0; 
 380 0; 381 0; 382 0; 383 0; 384 0; 
 385 0; 389 0; 391 0; 392 0; 393 0; 
 394 0; 395 0; 396 0; 397 0; 398 0; 
 399 0; 400 0; 402 0; 403 0; 404 0; 
 406 0; 407 0; 408 0; 410 0; 411 0; 
 412 0; 413 0; 414 0; 415 0; 416 0; 
 417 0; 418 0; 419 0; 420 0; 422 0; 
 423 0; 424 0; 425 0; 427 0; 428 0; 
 429 0; 431 0; 432 0; 433 0; 434 0; 
 435 0; 436 0; 437 0; 438 0; 439 0; 
 440 0; 441 0; 443 0; 445 0; 446 0; 
 447 0; 448 0; 449 0; 451 0; 452 0; 
 453 0; 454 0; 456 0; 457 0; 458 0; 
 459 0; 461 0; 462 0; 463 0; 464 0; 
 465 0; 466 0; 467 0; 469 0; 470 0; 
 471 0; 472 0; 473 0; 475 0; 476 0; 
 477 0; 478 0; 479 0; 480 0; 481 0; 
 483 0; 484 0; 485 0; 486 0; 488 0; 
 489 0; 490 0; 492 0; 495 0; 497 0; 
 498 0; 501 0; 502 0; 503 0; 505 0; 
 506 0; 507 0; 508 0; 509 0; 510 0; 
 511 0; 513 0; 515 0; 516 0; 517 0; 
 518 0; 519 0; 520 0; 521 0; 525 0; 
 526 0; 527 0; 528 0; 529 0; 531 0; 
 532 0; 533 0; 534 0; 535 0; 536 0; 
 537 0; 539 0; 540 0; 542 0; 543 0; 
 544 0; 545 0; 549 0; 551 0; 552 0; 
 553 0; 556 0; 559 0; 560 0; 561 0; 
 562 0; 563 0; 564 0; 565 0; 567 0; 
 568 0; 570 0; 571 0; 573 0; 578 0; 
 579 0; 580 0; 582 0; 583 0; 584 0; 
 587 0; 588 0; 589 0; 591 0; 592 0; 
 594 0; 595 0; 596 0; 598 0; 599 0; 
 600 0; 

Name: M001102_A277021-101-xxx_NA_968668,19_TRUE_MDN35_FAME_Guanosine, 2'-deoxy- (5TMS)
Synon: MST N: Guanosine, 2'-deoxy- (5TMS)
Synon: RI: 968668,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A277021-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A277021-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001102_NA_correct
Synon: METB N: 2-amino-9-(2-deoxy-9-beta-D-ribofuranosyl)-9H-purin-6-ol
Synon: METB N: 2'-deoxyguanosine
Synon: METB N: Deoxyguanosine
Synon: METB N: dG
Synon: METB N: Guanosine, 2'-deoxy-
Synon: METB KEGG: C00330
Synon: METB InChI: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
Synon: METB InChIKey: YKBGVTZYEHREMT-KVQBGUIXSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/483958e3-bfe8-42d4-b480-48d60471d7dd.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H53N5O4Si5
MW: 628,148
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2440
Num Peaks: 518
 70 60; 71 36; 72 142; 76 73; 77 114; 
 78 20; 79 22; 80 28; 81 529; 82 34; 
 83 24; 84 111; 85 68; 86 35; 87 43; 
 88 12; 89 44; 90 8; 91 8; 92 9; 
 93 10; 94 8; 95 18; 96 7; 97 12; 
 98 29; 99 106; 100 101; 101 209; 102 37; 
 103 997; 104 93; 105 56; 106 8; 107 5; 
 108 6; 109 11; 110 10; 111 90; 112 18; 
 113 79; 114 23; 115 61; 116 41; 117 230; 
 118 31; 119 29; 120 5; 121 4; 122 2; 
 123 5; 124 14; 125 37; 126 12; 127 63; 
 128 18; 129 119; 130 51; 131 171; 132 40; 
 133 165; 134 25; 135 15; 136 11; 137 14; 
 138 17; 139 13; 140 14; 141 98; 142 41; 
 143 60; 144 14; 145 55; 146 24; 150 11; 
 151 10; 152 10; 153 10; 154 9; 155 240; 
 156 52; 157 70; 158 50; 159 18; 160 6; 
 161 4; 162 4; 163 5; 164 14; 165 10; 
 166 28; 167 13; 168 12; 169 223; 170 212; 
 171 154; 172 98; 173 31; 174 12; 175 7; 
 176 5; 177 7; 178 4; 179 4; 180 9; 
 181 9; 182 19; 183 13; 184 9; 185 5; 
 186 4; 187 7; 188 9; 189 59; 190 42; 
 191 16; 192 12; 193 7; 194 12; 195 13; 
 196 15; 197 9; 198 11; 199 4; 200 2; 
 201 2; 202 1; 203 3; 204 5; 205 10; 
 206 6; 207 11; 208 10; 209 7; 210 11; 
 211 8; 212 6; 213 4; 214 2; 215 5; 
 216 7; 217 28; 218 8; 219 15; 220 6; 
 221 19; 222 11; 223 15; 224 10; 225 6; 
 226 3; 227 3; 228 2; 229 4; 230 2; 
 231 4; 232 3; 233 4; 234 2; 235 3; 
 236 7; 237 43; 238 58; 239 29; 240 10; 
 241 5; 242 3; 243 3; 244 2; 245 10; 
 246 4; 247 4; 248 4; 249 6; 250 4; 
 251 17; 252 11; 253 8; 254 30; 255 8; 
 256 4; 257 2; 258 2; 259 2; 260 3; 
 261 2; 262 25; 263 16; 264 53; 265 15; 
 266 7; 267 3; 268 3; 269 3; 270 2; 
 271 2; 272 2; 273 1; 274 3; 275 1; 
 276 4; 277 12; 278 35; 279 22; 280 34; 
 281 10; 282 5; 283 3; 284 2; 285 1; 
 286 1; 287 2; 288 4; 289 2; 290 8; 
 291 4; 292 4; 293 4; 294 7; 295 9; 
 296 3; 297 2; 298 4; 299 2; 300 2; 
 302 2; 303 3; 304 9; 305 4; 306 4; 
 307 4; 308 2; 309 3; 310 3; 311 3; 
 312 2; 313 1; 314 2; 315 1; 316 1; 
 317 1; 318 3; 319 1; 320 2; 321 3; 
 322 5; 323 2; 324 2; 325 2; 326 2; 
 327 1; 329 1; 330 1; 331 2; 332 4; 
 333 3; 334 2; 335 4; 336 46; 337 19; 
 338 9; 339 4; 340 3; 341 2; 342 2; 
 343 2; 344 2; 345 2; 346 1; 347 4; 
 348 2; 349 2; 350 16; 351 55; 352 1000; 
 353 346; 354 162; 355 39; 356 11; 357 3; 
 358 3; 359 2; 360 1; 361 2; 362 3; 
 363 2; 364 3; 365 4; 366 31; 367 20; 
 368 17; 369 7; 370 3; 371 2; 372 2; 
 373 3; 374 2; 375 2; 376 1; 377 4; 
 378 53; 379 20; 380 12; 381 3; 382 2; 
 383 2; 385 1; 386 2; 387 2; 388 2; 
 389 2; 390 2; 391 3; 392 5; 393 4; 
 394 9; 395 3; 396 4; 397 2; 398 1; 
 400 1; 401 0; 402 1; 403 2; 404 2; 
 405 2; 406 6; 407 3; 408 3; 409 1; 
 410 2; 411 3; 412 1; 413 2; 414 0; 
 415 1; 416 1; 417 1; 418 2; 419 1; 
 420 1; 421 1; 422 3; 423 2; 424 5; 
 425 5; 426 4; 427 3; 428 2; 429 1; 
 430 2; 431 2; 432 2; 433 2; 434 2; 
 435 3; 436 2; 437 1; 438 3; 439 2; 
 440 2; 441 2; 442 2; 443 3; 444 3; 
 445 2; 446 1; 447 1; 448 2; 449 1; 
 450 1; 451 2; 452 1; 453 3; 454 1; 
 455 2; 456 3; 457 2; 458 2; 459 2; 
 460 3; 461 3; 462 3; 463 0; 464 1; 
 465 4; 466 2; 467 1; 468 3; 469 2; 
 470 1; 471 3; 472 4; 473 1; 474 3; 
 475 3; 476 1; 477 2; 478 2; 479 1; 
 480 2; 481 3; 482 3; 483 1; 484 2; 
 485 2; 486 2; 488 1; 489 1; 490 0; 
 491 2; 492 1; 493 1; 494 1; 495 2; 
 496 3; 497 3; 498 3; 499 3; 501 3; 
 502 1; 503 1; 504 2; 505 2; 506 1; 
 507 1; 508 1; 509 1; 510 2; 511 1; 
 512 2; 513 2; 514 2; 515 2; 516 1; 
 517 2; 518 2; 519 1; 520 3; 521 1; 
 522 3; 523 3; 524 6; 525 6; 526 3; 
 527 4; 528 4; 529 2; 530 1; 531 3; 
 532 2; 533 3; 534 2; 535 2; 536 1; 
 537 3; 538 3; 539 1; 540 3; 541 3; 
 542 1; 543 3; 544 0; 545 1; 546 1; 
 547 1; 548 3; 549 1; 550 1; 551 1; 
 552 2; 553 2; 554 1; 555 1; 556 0; 
 557 1; 558 1; 559 1; 560 1; 561 1; 
 562 2; 563 2; 564 1; 565 2; 566 1; 
 567 1; 568 2; 569 1; 570 2; 571 1; 
 572 2; 573 2; 574 3; 575 3; 576 2; 
 577 1; 578 3; 579 0; 580 2; 581 2; 
 582 2; 583 2; 585 1; 586 1; 587 2; 
 588 1; 589 1; 590 1; 591 3; 592 1; 
 593 0; 594 3; 595 1; 596 3; 597 3; 
 598 3; 599 2; 600 2; 

Name: M000098_A278001-101-xxx_NA_960132,88_TRUE_MDN35_FAME_Guanosine (5TMS)
Synon: MST N: Guanosine (5TMS)
Synon: RI: 960132,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A278001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A278001-101-xxx_
Synon: MST SEL MASS: 324|245|280|368|410
Synon: METB: M000098_DL-_correct
Synon: METB N: (R)-(&#8722;)-2-(Anilinomethyl)pyrrolidine
Synon: METB N: 9-(beta-D-Ribofuranosyl)guanine
Synon: METB N: 9-8[ß-D-Ribofuraxosyl]guanine
Synon: METB N: Guanine, 9-beta-ribofuranosyl-
Synon: METB N: Guanine-9-beta-D-ribofuranoside
Synon: METB N: Guanosine
Synon: METB KEGG: C00387
Synon: METB MAPMAN: Guanosine
Synon: METB InChI: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)
Synon: METB InChIKey: NYHBQMYGNKIUIF-UHFFFAOYSA-N
Synon: METB CLASS: Nucleoside
Synon: METB: M000098_D-_preferred
Synon: METB N: (R)-(&#8722;)-2-(Anilinomethyl)pyrrolidine
Synon: METB N: 9-(beta-D-Ribofuranosyl)guanine
Synon: METB N: 9-8[ß-D-Ribofuraxosyl]guanine
Synon: METB N: Guanine, 9-beta-ribofuranosyl-
Synon: METB N: Guanine-9-beta-D-ribofuranoside
Synon: METB N: Guanosine
Synon: METB CAS: 118-00-3
Synon: METB KEGG: C00387
Synon: METB MAPMAN: Guanosine
Synon: METB InChI: InChI=1S/C10H13N5O5.H2O/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9;/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19);1H2/t3-,5-,6-,9-;/m1./s1
Synon: METB InChIKey: YCHNAJLCEKPFHB-GWTDSMLYSA-N
Synon: METB CLASS: Nucleoside
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/58207476-3182-4e36-874a-5e45eb653206.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H53N5O5Si5
MW: 644,147
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2444
Num Peaks: 199
 70 47; 71 42; 72 153; 76 46; 77 50; 
 78 9; 79 30; 80 10; 81 26; 83 15; 
 84 75; 85 52; 86 32; 87 34; 88 16; 
 89 95; 90 10; 91 10; 95 14; 97 51; 
 98 27; 99 160; 100 86; 101 138; 102 38; 
 103 989; 104 95; 105 50; 110 18; 111 54; 
 112 17; 113 60; 114 16; 115 239; 116 68; 
 117 207; 118 26; 119 34; 123 10; 124 11; 
 125 19; 126 22; 127 32; 128 15; 129 268; 
 130 52; 131 196; 132 55; 133 226; 134 63; 
 135 23; 136 12; 138 20; 139 13; 140 16; 
 141 53; 142 35; 143 128; 144 32; 145 47; 
 146 86; 150 18; 151 13; 152 14; 153 35; 
 154 11; 155 20; 156 15; 157 95; 158 78; 
 159 23; 160 13; 161 8; 163 10; 164 11; 
 165 31; 166 98; 167 21; 168 18; 169 202; 
 170 35; 171 113; 172 27; 173 36; 174 13; 
 175 11; 176 12; 177 11; 180 25; 181 13; 
 182 16; 187 13; 189 80; 190 53; 191 55; 
 192 23; 193 14; 194 12; 198 15; 203 10; 
 204 17; 205 17; 206 25; 207 21; 208 48; 
 209 12; 210 14; 215 16; 217 323; 218 74; 
 219 42; 220 14; 221 15; 222 20; 223 14; 
 224 11; 229 19; 230 375; 231 107; 232 49; 
 233 11; 234 14; 236 11; 237 11; 238 29; 
 239 11; 240 8; 243 255; 244 65; 245 753; 
 246 160; 247 69; 248 16; 250 10; 251 23; 
 252 12; 257 13; 258 13; 259 124; 260 30; 
 261 12; 262 10; 264 145; 265 38; 266 21; 
 278 46; 279 43; 280 654; 281 188; 282 76; 
 283 18; 292 14; 293 13; 294 103; 295 152; 
 296 198; 297 57; 298 19; 306 13; 307 7; 
 308 35; 309 17; 310 8; 319 8; 320 17; 
 321 11; 322 14; 323 33; 324 1000; 325 270; 
 326 106; 327 18; 333 8; 336 10; 348 25; 
 349 10; 350 11; 352 74; 353 33; 354 16; 
 366 18; 367 34; 368 255; 369 91; 370 43; 
 371 10; 394 92; 395 40; 396 21; 408 9; 
 409 22; 410 141; 411 56; 412 22; 422 26; 
 423 13; 425 29; 426 12; 482 11; 

Name: M000000_A278002-101-xxx_NA_956635,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 956635,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A278002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A278002-101-xxx_
Synon: MST SEL MASS: 204|217|361|243|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a60f9394-f464-4330-bddb-1b91878810e2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2445
Num Peaks: 82
 71 31; 72 82; 81 50; 89 220; 92 25; 
 99 25; 100 38; 101 50; 102 44; 103 654; 
 104 75; 105 31; 113 31; 115 25; 117 208; 
 119 31; 121 82; 122 25; 127 25; 129 528; 
 130 57; 131 119; 132 25; 133 208; 134 38; 
 135 25; 143 138; 145 25; 150 25; 151 50; 
 155 44; 157 63; 160 88; 163 38; 169 421; 
 170 57; 171 75; 179 25; 181 31; 183 25; 
 189 138; 190 25; 191 176; 192 31; 193 57; 
 194 31; 195 170; 196 31; 203 50; 204 1000; 
 205 201; 206 88; 207 38; 209 25; 215 25; 
 217 692; 218 151; 219 107; 221 44; 223 57; 
 229 57; 231 31; 238 25; 243 176; 244 25; 
 245 75; 253 101; 254 25; 261 31; 267 38; 
 271 151; 272 31; 273 31; 282 31; 292 25; 
 305 25; 333 25; 360 25; 361 616; 362 245; 
 363 88; 451 31; 

Name: M000000_A278003-101-xxx_NA_957848,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 957848,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A278003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A278003-101-xxx_
Synon: MST SEL MASS: 131|217|288|189|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7866e4d9-ef4d-48b6-9f35-27a38d0e2e7e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2446
Num Peaks: 71
 72 40; 80 49; 81 135; 84 24; 96 34; 
 98 31; 100 34; 102 34; 103 373; 108 40; 
 109 34; 115 55; 116 162; 117 174; 118 55; 
 119 28; 128 43; 129 431; 130 70; 131 1000; 
 132 135; 133 352; 134 49; 140 9; 143 76; 
 144 95; 145 101; 146 21; 150 46; 154 21; 
 156 21; 157 73; 158 31; 159 46; 169 202; 
 170 76; 172 24; 174 18; 177 86; 178 21; 
 189 113; 190 24; 198 46; 199 24; 203 58; 
 205 73; 217 309; 218 95; 219 49; 221 70; 
 229 34; 230 43; 231 70; 232 31; 242 9; 
 255 12; 257 24; 259 46; 273 12; 275 9; 
 288 89; 289 31; 317 21; 320 31; 344 18; 
 345 24; 346 15; 378 21; 379 12; 380 9; 
 523 12; 

Name: M000000_A278004-101-xxx_NA_958623,75_PRED_MDN35_FAME_similar to Octadecanoic acid-2,3-dihydroxypropylester (2TMS)
Synon: MST N: similar to Octadecanoic acid-2,3-dihydroxypropylester (2TMS)
Synon: RI: 958623,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A278004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A278004-101-xxx_
Synon: MST SEL MASS: 399|487|267|203|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0fedf221-f3d3-42c7-9962-7d83d9434621.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2447
Num Peaks: 133
 70 45; 71 320; 76 17; 77 20; 79 65; 
 81 91; 82 20; 83 186; 84 53; 85 225; 
 86 20; 87 13; 88 13; 89 49; 90 6; 
 93 18; 95 139; 97 177; 98 48; 99 85; 
 101 202; 103 295; 104 31; 105 29; 107 20; 
 109 96; 111 91; 112 16; 113 41; 115 33; 
 116 190; 117 183; 118 27; 119 23; 121 19; 
 123 57; 124 12; 125 18; 127 16; 129 422; 
 130 72; 131 150; 132 90; 133 138; 135 27; 
 137 32; 138 7; 140 6; 143 25; 145 169; 
 146 38; 150 14; 151 15; 156 5; 157 7; 
 159 26; 160 7; 163 21; 165 16; 167 8; 
 168 8; 169 7; 171 6; 173 14; 174 9; 
 175 51; 176 17; 177 8; 181 10; 185 8; 
 187 58; 188 45; 189 24; 190 8; 191 24; 
 193 18; 201 75; 203 314; 204 55; 205 225; 
 206 37; 207 46; 208 6; 210 9; 211 16; 
 213 5; 215 8; 217 17; 218 56; 219 30; 
 220 12; 221 22; 229 8; 237 13; 238 5; 
 243 18; 244 6; 249 8; 257 24; 267 175; 
 268 36; 269 5; 271 8; 275 11; 278 5; 
 285 10; 291 6; 299 10; 327 11; 339 14; 
 340 6; 341 73; 342 18; 343 6; 355 9; 
 357 5; 369 14; 370 8; 383 4; 399 1000; 
 400 290; 401 82; 402 13; 411 3; 412 11; 
 413 6; 415 8; 429 14; 431 6; 487 66; 
 488 27; 489 9; 490 6; 

Name: M000000_A278005-101-xxx_NA_953580,69_PRED_MDN35_FAME_NA278005
Synon: MST N: NA278005
Synon: RI: 953580,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A278005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A278005-101-xxx_
Synon: MST SEL MASS: 348|259|355|283|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aba096be-8f38-42e8-b394-3875a9945d43.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2448
Num Peaks: 64
 71 21; 72 53; 76 35; 77 51; 84 10; 
 89 27; 91 13; 97 199; 99 19; 101 230; 
 102 24; 103 665; 104 53; 105 53; 115 157; 
 116 89; 117 126; 127 53; 129 508; 130 47; 
 131 123; 132 8; 133 219; 135 94; 141 27; 
 143 76; 145 18; 151 16; 157 163; 159 12; 
 163 17; 169 143; 171 17; 189 35; 191 76; 
 203 31; 204 183; 205 44; 207 21; 209 62; 
 217 1000; 218 184; 219 96; 223 47; 231 25; 
 232 71; 233 23; 237 17; 243 75; 259 411; 
 260 79; 261 35; 267 35; 283 165; 284 25; 
 318 21; 348 480; 349 149; 350 66; 355 360; 
 356 111; 357 51; 361 24; 370 28; 

Name: M000000_A278007-101-xxx_NA_960025,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 960025,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A278007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A278007-101-xxx_
Synon: MST SEL MASS: 437|217|361|451|160
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/705727a3-1cf0-4236-9018-99c7fa406885.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2449
Num Peaks: 44
 103 268; 117 50; 129 108; 130 30; 133 80; 
 155 20; 157 30; 160 90; 169 60; 189 40; 
 191 90; 192 20; 204 90; 205 80; 215 30; 
 217 1000; 218 198; 219 90; 230 80; 231 30; 
 243 40; 244 20; 257 40; 259 40; 271 70; 
 273 50; 288 40; 300 20; 305 30; 307 70; 
 319 80; 320 30; 321 20; 331 20; 348 20; 
 355 20; 361 438; 362 118; 363 80; 364 20; 
 437 118; 438 50; 439 30; 451 30; 

Name: M000870_A278009-101-xxx_NA_960732,62_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 960732,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A278009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A278009-101-xxx_
Synon: MST SEL MASS: 221|295|341|369|207
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cd95e67b-71b0-4eaf-964c-64c9d7b01d35.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2450
Num Peaks: 149
 71 6; 72 6; 82 2; 85 10; 87 10; 
 96 10; 97 2; 99 2; 103 14; 105 2; 
 115 2; 117 8; 119 4; 131 25; 132 2; 
 133 33; 134 2; 135 4; 141 2; 145 14; 
 146 2; 150 4; 153 2; 162 2; 167 2; 
 177 4; 183 2; 191 25; 192 4; 193 16; 
 195 2; 203 2; 205 31; 206 10; 207 300; 
 208 70; 209 37; 210 6; 212 2; 219 4; 
 220 4; 221 1000; 222 230; 223 131; 224 21; 
 225 6; 227 2; 229 2; 235 2; 249 6; 
 250 2; 251 4; 252 2; 254 4; 260 4; 
 263 4; 264 2; 265 29; 266 8; 267 47; 
 268 12; 269 6; 272 2; 277 4; 279 21; 
 280 10; 281 212; 282 57; 283 27; 284 6; 
 286 4; 293 2; 294 4; 295 366; 296 117; 
 297 64; 298 12; 299 4; 302 2; 314 2; 
 317 2; 325 16; 326 6; 327 18; 328 4; 
 335 2; 338 2; 339 12; 340 6; 341 51; 
 342 18; 343 10; 345 2; 353 6; 354 6; 
 355 62; 356 19; 357 10; 358 6; 359 2; 
 360 2; 362 2; 368 8; 369 189; 370 76; 
 371 49; 372 10; 373 4; 374 4; 375 2; 
 377 2; 390 2; 392 2; 399 8; 400 2; 
 401 14; 402 6; 403 4; 408 2; 414 2; 
 415 6; 416 6; 419 2; 421 2; 429 10; 
 430 8; 431 6; 443 10; 444 6; 445 2; 
 461 2; 462 2; 471 2; 473 4; 501 2; 
 503 2; 504 4; 505 2; 514 2; 518 2; 
 533 2; 551 2; 557 2; 561 2; 565 2; 
 569 4; 578 2; 583 2; 596 2; 

Name: M000772_A278010-101-xxx_NA_956973,06_PRED_MDN35_FAME_Cellobiose, D- (8TMS)
Synon: MST N: Cellobiose, D- (8TMS)
Synon: RI: 956973,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A278010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A278010-101-xxx_
Synon: MST SEL MASS: 204|191|217|361|521
Synon: METB: M000772_DL-_correct
Synon: METB N: 1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose
Synon: METB N: 1-beta-D-Glucopyranosyl-4-D-glucose
Synon: METB N: 4-O-beta-D-glucopyranosyl-beta-D-glucopyranose
Synon: METB N: 4-O-beta-D-Glucopyranosyl-D-glucose
Synon: METB N: 6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2,3,4-triol
Synon: METB N: beta-cellobiose
Synon: METB N: beta-D-glc-(1->4)-D-glc
Synon: METB N: beta-D-Glcp-1,4-D-Glc
Synon: METB N: beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
Synon: METB N: Cellobiose
Synon: METB N: CELLOBIOSE
Synon: METB N: D-()-Cellobiose
Synon: METB N: D-(+)-Cellobiose
Synon: METB N: Lactose
Synon: METB KEGG: C00185
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2
Synon: METB InChIKey: GUBGYTABKSRVRQ-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000772_alpha-, D-(+)-_preferred
Synon: METB N: 1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose
Synon: METB N: 1-beta-D-Glucopyranosyl-4-D-glucose
Synon: METB N: 4-O-beta-D-glucopyranosyl-beta-D-glucopyranose
Synon: METB N: 4-O-beta-D-Glucopyranosyl-D-glucose
Synon: METB N: 6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2,3,4-triol
Synon: METB N: beta-cellobiose
Synon: METB N: beta-D-glc-(1->4)-D-glc
Synon: METB N: beta-D-Glcp-1,4-D-Glc
Synon: METB N: beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
Synon: METB N: Cellobiose
Synon: METB N: CELLOBIOSE
Synon: METB N: D-()-Cellobiose
Synon: METB N: D-(+)-Cellobiose
Synon: METB N: Lactose
Synon: METB CAS: 528-50-7
Synon: METB KEGG: C00185
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1
Synon: METB InChIKey: GUBGYTABKSRVRQ-QRZGKKJRSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0de55abb-c8ed-4ce1-81b2-ceee0f1f2559.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C36H86O11Si8
MW: 919,746
CAS#: 56145-25-6
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2451
Num Peaks: 245
 70 5; 71 4; 76 5; 77 5; 78 1; 
 79 2; 81 14; 82 4; 83 3; 84 2; 
 85 4; 86 2; 87 3; 88 3; 89 17; 
 90 3; 91 3; 95 2; 96 1; 97 4; 
 98 2; 99 4; 100 9; 101 16; 102 5; 
 103 188; 104 17; 105 11; 106 1; 109 4; 
 111 4; 113 9; 114 3; 115 7; 116 13; 
 117 80; 118 9; 119 8; 125 2; 126 2; 
 127 7; 129 170; 130 25; 131 37; 132 5; 
 133 51; 134 7; 135 6; 139 2; 141 5; 
 142 15; 143 31; 144 7; 145 18; 150 4; 
 151 3; 152 2; 153 4; 154 3; 155 19; 
 156 5; 157 28; 158 5; 159 6; 160 20; 
 161 7; 162 2; 163 9; 164 2; 165 1; 
 167 2; 169 61; 170 10; 171 9; 172 3; 
 173 9; 174 3; 175 7; 176 2; 177 7; 
 178 1; 179 2; 181 2; 183 6; 184 5; 
 185 3; 186 2; 187 3; 189 67; 190 17; 
 191 418; 192 74; 193 38; 194 5; 195 2; 
 196 2; 197 2; 199 4; 200 1; 201 5; 
 202 2; 204 1000; 205 308; 206 130; 207 30; 
 208 6; 209 3; 210 3; 211 2; 213 2; 
 215 9; 217 344; 218 103; 219 43; 220 9; 
 221 19; 222 4; 223 3; 225 1; 227 3; 
 228 2; 229 15; 230 23; 231 40; 232 11; 
 233 13; 234 3; 235 3; 237 1; 239 1; 
 241 5; 242 4; 243 96; 244 29; 245 23; 
 246 6; 247 13; 248 3; 249 2; 251 1; 
 255 3; 256 3; 257 10; 258 3; 259 12; 
 260 4; 261 3; 262 1; 263 3; 265 8; 
 266 2; 267 2; 268 2; 269 2; 270 3; 
 271 68; 272 20; 273 11; 274 3; 275 2; 
 276 1; 277 2; 278 2; 279 11; 280 3; 
 281 3; 282 1; 283 1; 285 2; 286 6; 
 287 5; 288 2; 289 2; 291 13; 292 4; 
 293 3; 300 4; 301 2; 303 2; 304 3; 
 305 40; 306 13; 307 8; 308 2; 313 1; 
 315 1; 317 8; 318 4; 319 31; 320 10; 
 321 5; 322 2; 331 22; 332 13; 333 9; 
 334 3; 335 3; 341 2; 343 2; 344 2; 
 345 9; 346 3; 347 4; 349 1; 355 1; 
 359 6; 360 3; 361 262; 362 83; 363 41; 
 364 9; 365 2; 373 1; 375 1; 376 2; 
 377 2; 378 2; 379 1; 390 2; 392 2; 
 393 2; 401 1; 404 1; 405 1; 415 2; 
 421 1; 422 2; 435 4; 436 4; 437 3; 
 449 1; 450 2; 451 9; 452 4; 453 2; 
 475 1; 494 7; 495 2; 521 4; 522 3; 
 539 5; 540 3; 541 2; 569 2; 578 1; 

Name: M001185_A278011-101-xxx_NA_883919,62_TRUE_MDN35_FAME_alpha-D-Galactopyranosyl-(1,4)-D-galactopyranoside (1MEOX) (8TMS) BP
Synon: MST N: alpha-D-Galactopyranosyl-(1,4)-D-galactopyranoside (1MEOX) (8TMS) BP
Synon: RI: 883919,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A278011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A278011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001185_NA_correct
Synon: METB N: alpha-D-Galactopyranosyl-(1,4)-D-galactopyranoside
Synon: METB KEGG: C01083
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12?/m1/s1
Synon: METB InChIKey: HDTRYLNUVZCQOY-LEXONECFSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c7d334cd-581f-4908-b289-9aeb988e0f0d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2452
Num Peaks: 397
 70 23; 71 23; 72 67; 76 44; 77 57; 
 78 11; 79 19; 80 6; 81 88; 82 17; 
 83 23; 84 31; 85 37; 86 17; 87 32; 
 88 21; 89 282; 90 27; 91 18; 92 3; 
 93 5; 94 5; 95 10; 96 6; 97 46; 
 98 9; 99 36; 100 55; 101 123; 102 47; 
 103 880; 104 88; 105 91; 106 14; 107 6; 
 108 6; 109 32; 110 7; 111 32; 112 8; 
 113 41; 114 25; 115 46; 116 55; 117 434; 
 118 47; 119 48; 120 6; 121 4; 122 3; 
 123 3; 124 2; 125 8; 126 9; 127 31; 
 128 15; 129 679; 130 100; 131 155; 132 25; 
 133 319; 134 43; 135 30; 136 5; 137 3; 
 138 3; 139 13; 140 7; 141 24; 142 28; 
 143 126; 144 19; 145 38; 146 8; 150 20; 
 151 14; 152 6; 153 20; 154 11; 155 111; 
 156 24; 157 112; 158 24; 159 25; 160 137; 
 161 46; 162 11; 163 41; 164 7; 165 5; 
 166 8; 167 35; 168 13; 169 448; 170 69; 
 171 41; 172 36; 173 33; 174 12; 175 24; 
 176 5; 177 23; 178 7; 179 4; 180 6; 
 181 7; 182 5; 183 18; 184 5; 185 8; 
 186 12; 187 10; 188 6; 189 132; 190 34; 
 191 223; 192 43; 193 21; 194 9; 195 5; 
 196 7; 197 4; 198 5; 199 10; 200 6; 
 201 32; 202 10; 203 46; 204 1000; 205 388; 
 206 128; 207 47; 208 9; 209 4; 210 15; 
 211 5; 212 3; 213 2; 214 7; 215 21; 
 216 16; 217 704; 218 162; 219 77; 220 14; 
 221 42; 222 10; 223 7; 224 2; 225 2; 
 226 2; 227 14; 228 6; 229 41; 230 34; 
 231 57; 232 18; 233 37; 234 11; 235 14; 
 236 3; 237 3; 238 1; 239 2; 240 5; 
 241 14; 242 8; 243 142; 244 39; 245 40; 
 246 15; 247 16; 248 5; 249 3; 250 1; 
 251 1; 252 1; 253 1; 254 2; 255 6; 
 256 6; 257 14; 258 5; 259 28; 260 8; 
 261 6; 262 5; 263 4; 264 2; 265 8; 
 266 2; 267 2; 268 15; 269 8; 270 7; 
 271 125; 272 31; 273 29; 274 10; 275 6; 
 276 3; 277 3; 278 3; 279 4; 280 1; 
 281 1; 282 1; 283 2; 284 2; 285 2; 
 286 2; 287 2; 288 2; 289 5; 290 2; 
 291 19; 292 7; 293 4; 294 2; 295 1; 
 296 1; 297 1; 298 1; 299 1; 300 20; 
 301 6; 302 4; 303 3; 304 8; 305 32; 
 306 13; 307 11; 308 3; 309 2; 310 1; 
 311 0; 312 0; 313 1; 314 1; 315 1; 
 316 1; 317 12; 318 9; 319 129; 320 41; 
 321 20; 322 4; 323 1; 324 1; 325 1; 
 326 0; 327 1; 328 2; 329 1; 330 2; 
 331 31; 332 16; 333 11; 334 4; 335 2; 
 336 1; 337 1; 338 1; 339 0; 340 0; 
 341 0; 342 2; 343 3; 344 2; 345 6; 
 346 3; 347 4; 348 2; 349 1; 350 0; 
 351 0; 355 0; 356 0; 357 1; 358 4; 
 359 6; 360 8; 361 395; 362 131; 363 66; 
 364 16; 365 7; 366 2; 367 1; 372 0; 
 373 4; 374 3; 375 2; 376 2; 377 1; 
 378 1; 379 1; 380 0; 381 0; 384 0; 
 385 1; 386 1; 387 1; 388 1; 389 1; 
 390 5; 391 2; 392 1; 393 1; 394 0; 
 398 0; 399 0; 400 0; 401 0; 402 1; 
 403 1; 404 1; 405 1; 406 1; 407 1; 
 408 1; 409 2; 410 1; 411 0; 417 0; 
 418 0; 419 0; 420 0; 421 1; 422 1; 
 423 1; 424 0; 427 1; 428 0; 431 0; 
 432 1; 433 1; 434 1; 435 2; 436 1; 
 437 1; 438 0; 439 0; 445 0; 446 0; 
 447 0; 448 2; 449 1; 450 2; 451 11; 
 452 5; 453 3; 457 0; 462 0; 463 1; 
 464 1; 465 1; 466 0; 467 0; 468 0; 
 469 0; 470 0; 474 0; 476 0; 477 0; 
 478 1; 479 0; 481 0; 492 0; 494 0; 
 495 0; 496 0; 497 0; 503 0; 521 0; 
 522 0; 537 0; 538 1; 539 1; 540 1; 
 541 1; 542 0; 543 0; 551 0; 564 0; 
 565 1; 566 2; 567 2; 568 1; 569 1; 
 570 0; 578 0; 580 0; 581 0; 582 0; 
 583 0; 591 0; 

Name: M001099_A278012-101-xxx_NA_897910,62_TRUE_MDN35_FAME_Sophorose (1MEOX) (8TMS) BP
Synon: MST N: Sophorose (1MEOX) (8TMS) BP
Synon: RI: 897910,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A278012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A278012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001099_NA_correct
Synon: METB N: 2-O-beta-D-Glucopyranosyl-beta-D-glucopyranose
Synon: METB N: 2-O-beta-D-glucopyranosyl-D-glucose
Synon: METB N: beta-D-glucopyranosyl-(1->2)-D-glucose
Synon: METB N: sophorose
Synon: METB N: Sophorose
Synon: METB KEGG: C19632
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12-/m1/s1
Synon: METB InChIKey: PZDOWFGHCNHPQD-VNNZMYODSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d2f28475-a974-4908-bec0-e879fddbf980.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2453
Num Peaks: 288
 70 16; 71 19; 72 67; 76 22; 77 19; 
 78 3; 79 5; 80 8; 81 33; 82 94; 
 83 53; 84 12; 85 27; 86 10; 87 23; 
 88 15; 89 227; 90 20; 91 13; 92 2; 
 93 2; 94 4; 95 3; 96 2; 97 14; 
 98 6; 99 21; 100 61; 101 73; 102 23; 
 103 1000; 104 98; 105 67; 106 10; 107 3; 
 108 2; 109 14; 110 6; 111 15; 112 13; 
 113 23; 114 14; 115 22; 116 32; 117 341; 
 118 36; 119 34; 120 3; 121 2; 122 0; 
 124 1; 125 4; 126 27; 127 50; 128 19; 
 129 416; 130 58; 131 99; 132 16; 133 234; 
 134 31; 135 18; 136 2; 137 1; 138 4; 
 139 7; 140 8; 141 11; 142 30; 143 59; 
 144 12; 145 23; 146 7; 150 12; 151 7; 
 152 5; 153 11; 154 15; 155 29; 156 17; 
 157 221; 158 68; 159 28; 160 117; 161 71; 
 162 13; 163 30; 164 5; 165 3; 166 2; 
 167 2; 168 7; 169 128; 170 24; 171 15; 
 172 10; 173 126; 174 44; 175 25; 176 5; 
 177 11; 178 4; 179 2; 180 4; 181 3; 
 182 3; 183 7; 184 5; 185 4; 186 20; 
 187 10; 188 4; 189 104; 190 29; 191 204; 
 192 38; 193 18; 194 3; 196 10; 197 3; 
 198 5; 199 4; 200 5; 201 36; 202 11; 
 203 16; 205 397; 206 95; 207 42; 208 7; 
 209 2; 210 5; 211 1; 212 2; 213 1; 
 214 12; 215 11; 216 13; 217 386; 218 88; 
 219 41; 220 8; 221 19; 222 5; 223 3; 
 224 1; 225 1; 226 1; 227 4; 228 6; 
 229 52; 230 20; 231 18; 232 6; 233 38; 
 234 11; 235 13; 236 3; 237 2; 238 1; 
 239 1; 240 3; 241 6; 242 7; 243 49; 
 244 44; 245 20; 246 49; 247 17; 248 6; 
 249 2; 250 1; 251 1; 252 1; 253 1; 
 254 1; 255 3; 256 4; 257 4; 258 2; 
 259 10; 260 6; 261 3; 262 2; 263 4; 
 264 2; 265 2; 266 1; 267 1; 268 11; 
 269 6; 270 7; 271 37; 272 11; 273 10; 
 274 10; 275 5; 276 7; 277 17; 278 8; 
 279 4; 280 2; 284 0; 285 1; 286 1; 
 287 3; 288 2; 290 1; 291 13; 292 5; 
 293 5; 294 1; 300 20; 301 5; 302 3; 
 303 2; 304 1; 305 13; 306 5; 307 80; 
 308 24; 309 12; 310 2; 311 1; 312 0; 
 315 0; 316 0; 318 6; 319 392; 320 123; 
 321 60; 322 13; 323 3; 324 0; 327 0; 
 328 5; 329 2; 330 1; 331 13; 332 8; 
 333 4; 334 2; 335 1; 336 0; 337 0; 
 338 0; 341 0; 343 0; 348 1; 356 0; 
 357 0; 358 1; 359 3; 360 4; 361 102; 
 362 36; 363 17; 364 4; 365 3; 366 1; 
 374 0; 377 2; 378 1; 387 0; 390 4; 
 391 3; 392 1; 402 0; 406 0; 409 1; 
 419 0; 421 0; 432 0; 448 0; 475 0; 
 479 1; 480 14; 481 8; 482 4; 483 1; 
 485 0; 539 2; 540 1; 541 0; 542 0; 
 543 0; 564 0; 575 0; 

Name: M000000_A278013-101-xxx_NA_962966,31_PRED_MDN35_FAME_D278931
Synon: MST N: D278931
Synon: RI: 962966,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A278013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A278013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5b46dd57-1d7a-4dcc-8c71-e769d018aa44.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2454
Num Peaks: 109
 70 49; 71 187; 72 43; 76 27; 77 32; 
 79 24; 80 4; 81 96; 82 19; 83 146; 
 84 102; 85 92; 86 181; 87 355; 88 85; 
 89 51; 90 2; 91 6; 93 18; 94 3; 
 95 81; 96 10; 97 96; 98 105; 99 525; 
 100 44; 101 262; 102 27; 103 662; 104 56; 
 105 19; 107 9; 109 34; 110 4; 111 34; 
 112 20; 113 51; 114 3; 115 13; 116 1000; 
 117 472; 118 80; 119 99; 120 6; 121 11; 
 123 10; 125 6; 127 13; 128 2; 129 71; 
 130 15; 131 20; 132 4; 133 10; 135 9; 
 137 4; 140 3; 141 24; 142 3; 143 5; 
 145 93; 146 7; 154 10; 155 59; 156 5; 
 157 6; 160 15; 161 62; 162 4; 163 5; 
 169 44; 170 5; 171 3; 173 16; 175 3; 
 177 5; 179 28; 181 2; 183 13; 197 16; 
 201 2; 203 3; 204 15; 205 6; 207 3; 
 208 1; 210 2; 211 18; 217 49; 218 10; 
 220 14; 225 7; 232 3; 233 10; 238 1; 
 243 10; 253 2; 266 1; 267 21; 268 2; 
 271 9; 310 11; 311 356; 312 92; 313 12; 
 355 27; 357 3; 361 27; 363 2; 

Name: M000000_A278014-101-xxx_NA_960853,38_PRED_MDN35_FAME_Cytidine_3TMS
Synon: MST N: Cytidine_3TMS
Synon: RI: 960853,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A278014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A278014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fd13376f-7564-4c2d-8912-ce55cd765754.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2455
Num Peaks: 201
 70 49; 71 22; 76 53; 77 27; 78 9; 
 79 40; 80 13; 81 44; 82 18; 83 40; 
 84 22; 85 27; 86 18; 87 22; 88 31; 
 89 67; 90 9; 91 4; 92 4; 93 13; 
 94 58; 95 244; 96 107; 97 44; 98 40; 
 99 44; 100 71; 101 107; 102 44; 103 369; 
 104 31; 105 31; 107 13; 108 4; 109 18; 
 110 9; 111 58; 112 253; 113 67; 114 13; 
 115 93; 116 62; 117 124; 118 18; 119 31; 
 120 9; 121 9; 122 76; 123 316; 124 49; 
 125 27; 126 18; 127 40; 128 9; 129 280; 
 130 53; 131 107; 132 22; 133 218; 134 40; 
 135 49; 136 93; 137 18; 138 22; 139 9; 
 140 40; 141 27; 142 40; 143 102; 144 18; 
 145 53; 146 4; 150 4; 151 547; 152 62; 
 153 22; 154 13; 155 13; 156 13; 157 36; 
 158 9; 159 13; 160 4; 161 4; 162 9; 
 163 18; 164 4; 165 4; 166 9; 168 640; 
 169 253; 170 62; 171 44; 172 4; 173 9; 
 174 9; 175 9; 176 4; 177 18; 178 9; 
 179 4; 181 4; 182 58; 183 58; 184 440; 
 185 62; 186 22; 187 4; 189 36; 190 62; 
 191 76; 192 18; 193 13; 194 4; 195 9; 
 196 4; 197 13; 198 4; 199 4; 201 13; 
 203 18; 204 22; 205 9; 206 4; 207 27; 
 208 18; 209 4; 210 44; 211 4; 212 58; 
 213 58; 214 9; 215 67; 216 13; 217 1000; 
 218 231; 219 89; 220 18; 221 18; 222 4; 
 223 27; 224 9; 225 9; 226 44; 227 9; 
 229 13; 230 67; 231 31; 232 9; 233 4; 
 236 4; 237 4; 238 44; 239 4; 240 31; 
 241 71; 242 276; 243 391; 244 80; 245 391; 
 246 84; 247 31; 248 4; 250 22; 251 4; 
 252 4; 253 4; 254 4; 256 9; 257 22; 
 258 240; 259 133; 260 40; 261 18; 264 4; 
 265 4; 266 13; 267 4; 268 4; 279 9; 
 280 4; 281 9; 282 4; 285 4; 298 27; 
 313 9; 314 13; 315 4; 319 4; 328 4; 
 341 13; 342 4; 348 49; 349 13; 350 4; 
 354 4; 355 4; 356 9; 369 9; 444 22; 
 445 9; 

Name: M000000_A279001-101-xxx_NA_958828,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 958828,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A279001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A279001-101-xxx_
Synon: MST SEL MASS: 160|243|204|305|361
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/708dcd28-7e2c-49f3-ace5-3b6fb9ffe1ce.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2459
Num Peaks: 71
 81 14; 89 136; 100 70; 101 153; 102 42; 
 103 763; 104 59; 105 45; 115 7; 117 216; 
 118 10; 129 436; 130 38; 131 101; 133 300; 
 134 21; 135 14; 142 10; 143 70; 155 45; 
 156 17; 157 52; 159 14; 160 293; 161 146; 
 169 118; 170 21; 187 7; 189 91; 190 28; 
 191 202; 192 17; 201 14; 203 31; 204 1000; 
 205 206; 206 87; 215 14; 217 436; 218 111; 
 219 66; 220 7; 221 21; 227 31; 229 10; 
 230 17; 231 31; 233 24; 243 84; 246 14; 
 271 56; 274 7; 291 24; 297 24; 298 7; 
 300 45; 305 49; 306 10; 307 7; 316 7; 
 317 31; 329 14; 331 21; 360 14; 361 387; 
 362 143; 363 77; 364 17; 432 7; 452 17; 
 453 3; 

Name: M000000_A279002-101-xxx_NA_960297,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 960297,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A279002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A279002-101-xxx_
Synon: MST SEL MASS: 259|191|204|231|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/92028088-d1e7-4b14-ae4c-e262f2716fdd.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2460
Num Peaks: 97
 76 4; 89 26; 101 46; 102 5; 103 413; 
 104 34; 105 2; 115 18; 116 37; 117 44; 
 119 55; 129 427; 130 42; 131 51; 132 12; 
 133 81; 135 7; 142 2; 143 32; 144 2; 
 145 30; 150 5; 151 2; 157 48; 158 4; 
 159 5; 161 2; 163 9; 169 23; 170 5; 
 171 16; 177 9; 185 2; 186 2; 187 5; 
 189 152; 190 28; 191 898; 192 157; 193 67; 
 194 2; 199 9; 200 2; 201 4; 202 5; 
 203 16; 204 1000; 205 238; 206 86; 215 28; 
 216 7; 217 199; 218 41; 219 28; 227 2; 
 228 2; 229 14; 230 30; 231 28; 232 7; 
 235 2; 237 2; 243 25; 244 7; 245 28; 
 246 7; 247 7; 248 2; 259 102; 260 25; 
 261 12; 269 5; 275 2; 289 4; 290 2; 
 291 4; 293 2; 299 2; 301 5; 302 2; 
 303 4; 305 7; 306 4; 307 4; 317 5; 
 321 2; 349 4; 359 7; 393 2; 404 2; 
 411 2; 412 2; 445 2; 449 7; 481 4; 
 482 4; 534 2; 

Name: M000000_A279003-101-xxx_NA_960585,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 960585,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A279003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A279003-101-xxx_
Synon: MST SEL MASS: 204|217|361|296|273
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f141edf0-ac46-4818-9607-ccb009fb634c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2461
Num Peaks: 28
 77 431; 89 48; 93 61; 95 135; 105 135; 
 109 16; 123 132; 129 68; 130 29; 132 19; 
 179 13; 189 55; 204 1000; 205 145; 206 68; 
 217 154; 218 58; 221 19; 231 16; 243 16; 
 259 19; 271 16; 273 64; 274 13; 296 51; 
 361 64; 362 19; 363 13; 

Name: M000000_A279004-101-xxx_NA_960775,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 960775,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A279004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A279004-101-xxx_
Synon: MST SEL MASS: 201|229|430|415|258
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/31b3ccd2-b65f-4310-ac7d-96243ff07f1f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2462
Num Peaks: 29
 77 13; 78 27; 84 16; 100 12; 128 14; 
 129 35; 130 32; 131 14; 145 19; 156 29; 
 157 17; 158 11; 170 16; 184 12; 186 121; 
 187 21; 201 267; 202 199; 203 41; 229 1000; 
 230 182; 231 51; 258 11; 325 10; 415 39; 
 416 11; 430 70; 431 21; 432 10; 

Name: M000000_A279005-101-xxx_NA_961035,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 961035,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A279005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A279005-101-xxx_
Synon: MST SEL MASS: 461|445|533|318|357
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8229ea0d-a82f-46b6-937b-bad394e090da.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2463
Num Peaks: 39
 79 609; 101 168; 103 944; 117 223; 129 665; 
 131 223; 133 391; 191 609; 204 609; 205 168; 
 207 223; 211 223; 217 1000; 218 223; 219 168; 
 227 112; 229 168; 230 112; 243 223; 299 609; 
 300 112; 305 168; 315 335; 317 112; 318 665; 
 319 223; 343 168; 345 112; 357 335; 361 168; 
 387 112; 389 112; 433 112; 445 279; 446 112; 
 461 559; 462 168; 463 112; 533 112; 

Name: M000000_A279007-101-xxx_NA_961986,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 961986,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A279007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A279007-101-xxx_
Synon: MST SEL MASS: 105|179|91|171|205
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/92539660-12ad-4c0d-9dea-43d836c92998.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2464
Num Peaks: 39
 71 73; 77 229; 79 116; 85 73; 91 607; 
 92 44; 101 58; 103 302; 105 782; 106 145; 
 107 87; 117 200; 129 171; 131 58; 133 145; 
 143 73; 145 186; 155 44; 157 58; 158 44; 
 162 87; 171 157; 175 44; 179 1000; 180 157; 
 181 44; 185 44; 189 44; 191 29; 192 116; 
 204 116; 205 244; 206 44; 207 44; 217 116; 
 234 29; 247 116; 293 44; 399 44; 

Name: M001103_A279008-101-xxx_NA_965272,38_PRED_MDN35_FAME_Prostaglandin E2 (1MEOX) (3TMS) MP
Synon: MST N: Prostaglandin E2 (1MEOX) (3TMS) MP
Synon: RI: 965272,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A279008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A279008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001103_NA_correct
Synon: METB N: (15S)-prostaglandin E2
Synon: METB N: (5Z,11alpha,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid
Synon: METB N: (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate
Synon: METB N: (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoate
Synon: METB N: (5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid
Synon: METB N: (E,Z)-(1R,2R,3R)-7-(3-Hydroxy-2-((3S)-(3-hydroxy-1-octenyl))-5-oxocyclopentyl)-5-heptenoic acid
Synon: METB N: (Z)-7-((1R,2R,3R)-3-hydroxy-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxocyclopentyl)hept-5-enoic acid
Synon: METB N: Cervidil
Synon: METB N: Dinoproston
Synon: METB N: dinoprostona
Synon: METB N: Dinoprostone
Synon: METB N: dinoprostonum
Synon: METB N: PGE2
Synon: METB N: Prepidil
Synon: METB N: Propess
Synon: METB N: prostaglandin E2
Synon: METB N: Prostaglandin E2
Synon: METB N: Prostin E2
Synon: METB KEGG: C00584
Synon: METB InChI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
Synon: METB InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/31c8abcb-c829-45eb-94e9-04b73ccb1674.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C30H59NO5Si3
MW: 598,051
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2465
Num Peaks: 522
 70 40; 71 79; 72 169; 76 217; 77 342; 
 78 118; 79 660; 80 197; 81 488; 82 56; 
 83 104; 84 39; 85 30; 86 40; 87 35; 
 88 21; 89 588; 90 64; 91 624; 92 154; 
 93 314; 94 118; 95 124; 96 36; 97 44; 
 98 42; 99 143; 100 31; 101 227; 102 42; 
 103 380; 104 104; 105 356; 106 322; 107 164; 
 108 43; 109 122; 110 34; 111 49; 112 12; 
 113 25; 114 17; 115 117; 116 166; 117 520; 
 118 150; 119 220; 120 197; 121 101; 122 29; 
 123 32; 124 35; 125 24; 126 34; 127 38; 
 128 54; 129 549; 130 249; 131 799; 132 174; 
 133 896; 134 158; 135 128; 136 41; 137 21; 
 138 14; 139 27; 140 16; 141 38; 142 139; 
 143 159; 144 89; 145 336; 146 88; 150 33; 
 151 57; 152 29; 153 40; 154 36; 155 156; 
 156 59; 157 68; 158 45; 159 62; 160 37; 
 161 70; 162 67; 163 51; 164 20; 165 35; 
 166 27; 167 103; 168 53; 169 96; 170 43; 
 171 66; 172 34; 173 407; 174 72; 175 42; 
 176 22; 177 16; 178 23; 179 42; 180 34; 
 181 50; 182 38; 183 59; 184 25; 185 28; 
 186 29; 187 38; 188 36; 189 29; 190 20; 
 191 30; 192 16; 193 27; 194 47; 195 45; 
 196 26; 197 28; 198 29; 199 85; 200 36; 
 201 29; 202 35; 203 41; 204 51; 205 22; 
 206 29; 207 28; 208 18; 209 16; 210 14; 
 211 13; 212 34; 213 14; 214 19; 215 14; 
 216 16; 217 70; 218 29; 219 23; 220 18; 
 221 36; 222 19; 223 22; 224 22; 225 1000; 
 226 213; 227 72; 228 18; 229 9; 230 14; 
 231 9; 232 10; 233 9; 234 11; 235 20; 
 236 15; 237 38; 238 38; 239 13; 240 8; 
 241 7; 242 8; 243 69; 244 25; 245 25; 
 246 15; 247 10; 248 8; 249 10; 250 12; 
 251 35; 252 34; 253 13; 254 14; 255 8; 
 256 6; 257 7; 258 7; 259 5; 260 7; 
 261 8; 262 8; 263 53; 264 19; 265 12; 
 266 7; 267 5; 268 8; 269 5; 270 5; 
 271 5; 272 8; 273 8; 274 8; 275 5; 
 276 11; 277 13; 278 27; 279 12; 280 7; 
 281 4; 282 3; 283 11; 284 5; 285 3; 
 286 4; 287 17; 288 11; 289 5; 290 8; 
 291 6; 292 7; 293 4; 294 5; 295 6; 
 296 16; 297 7; 298 4; 299 2; 300 3; 
 301 2; 302 7; 303 4; 304 6; 305 4; 
 306 4; 307 5; 308 19; 309 14; 310 6; 
 311 9; 312 5; 313 11; 314 10; 315 4; 
 316 5; 317 3; 318 9; 319 7; 320 6; 
 321 3; 322 3; 323 3; 324 4; 325 35; 
 326 15; 327 8; 328 4; 329 3; 330 3; 
 331 2; 332 5; 333 4; 334 19; 335 7; 
 336 4; 337 2; 338 2; 339 3; 340 2; 
 341 1; 342 2; 343 2; 344 3; 345 2; 
 346 3; 347 2; 348 12; 349 4; 350 3; 
 351 2; 352 6; 353 97; 354 35; 355 15; 
 356 8; 357 3; 358 4; 359 2; 360 2; 
 361 2; 362 2; 363 4; 364 4; 365 2; 
 366 6; 367 6; 368 19; 369 9; 370 9; 
 371 4; 372 2; 373 1; 374 1; 375 1; 
 376 3; 377 2; 378 5; 379 4; 380 4; 
 381 4; 382 2; 383 1; 384 1; 385 2; 
 386 13; 387 7; 388 5; 389 2; 390 2; 
 391 1; 392 5; 393 4; 394 4; 395 3; 
 396 3; 397 2; 398 4; 399 2; 400 1; 
 401 1; 402 2; 403 2; 404 6; 405 3; 
 406 4; 407 2; 408 3; 409 2; 410 2; 
 411 1; 412 1; 413 0; 414 0; 415 0; 
 416 0; 417 3; 418 2; 419 1; 420 2; 
 421 1; 422 4; 423 8; 424 40; 425 21; 
 426 9; 427 2; 428 1; 429 0; 430 0; 
 431 0; 432 1; 433 1; 434 1; 435 2; 
 436 10; 437 7; 438 10; 439 6; 440 3; 
 441 1; 442 1; 443 0; 444 0; 445 0; 
 446 0; 447 0; 448 1; 449 1; 450 4; 
 451 3; 452 3; 453 2; 454 1; 455 1; 
 456 0; 457 0; 458 0; 459 1; 460 3; 
 461 2; 462 2; 463 1; 464 1; 465 1; 
 466 2; 467 1; 468 1; 469 0; 470 0; 
 471 0; 472 1; 473 1; 474 4; 475 11; 
 476 53; 477 41; 478 19; 479 8; 480 3; 
 481 1; 482 0; 483 0; 484 0; 485 0; 
 486 0; 487 0; 488 0; 489 0; 490 0; 
 491 0; 492 3; 493 3; 494 3; 495 2; 
 496 2; 497 1; 498 1; 499 1; 500 0; 
 501 0; 502 0; 503 0; 504 0; 505 0; 
 506 2; 507 12; 508 10; 509 4; 510 2; 
 511 1; 512 0; 513 0; 514 0; 515 0; 
 516 0; 517 0; 518 0; 519 0; 520 0; 
 521 0; 522 1; 523 0; 524 0; 525 1; 
 526 4; 527 3; 528 1; 529 0; 530 0; 
 531 0; 532 0; 533 0; 534 0; 535 0; 
 536 0; 537 0; 538 1; 539 0; 540 0; 
 541 0; 542 0; 543 0; 545 0; 546 0; 
 547 0; 549 0; 550 1; 551 1; 552 0; 
 553 0; 554 0; 555 0; 556 0; 557 0; 
 558 0; 559 0; 560 0; 561 0; 562 0; 
 563 0; 564 2; 565 10; 566 41; 567 39; 
 568 19; 569 8; 570 2; 571 1; 572 0; 
 573 0; 574 0; 575 0; 576 0; 577 0; 
 578 0; 579 0; 580 1; 581 3; 582 13; 
 583 11; 584 5; 585 2; 586 1; 587 0; 
 588 0; 589 0; 591 0; 592 0; 593 0; 
 594 0; 595 0; 596 1; 597 2; 598 2; 
 599 1; 600 0; 

Name: M001097_A279009-101-xxx_NA_891579,81_TRUE_MDN35_FAME_Lactobionic acid (TMS) MP
Synon: MST N: Lactobionic acid (TMS) MP
Synon: RI: 891579,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A279009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A279009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001097_NA_correct
Synon: METB N: 4-(beta-D-Galactosido)-D-gluconic acid
Synon: METB N: 4-O-beta-D-galactopyranosyl-D-gluconic acid
Synon: METB N: lactobionic acid
Synon: METB N: Lactobionic acid
Synon: METB InChI: InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1
Synon: METB InChIKey: JYTUSYBCFIZPBE-AMTLMPIISA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/efaf4be7-72f1-498e-a7fe-27bcb19c8c63.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C39H94O12Si9
MW: 1.007,927
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2466
Num Peaks: 491
 70 7; 71 3; 72 39; 76 15; 77 12; 
 79 4; 80 2; 81 61; 82 5; 83 18; 
 84 1; 85 5; 86 3; 87 18; 88 10; 
 89 52; 90 5; 91 3; 92 1; 93 1; 
 94 2; 95 6; 96 1; 97 36; 98 4; 
 99 13; 100 3; 101 53; 102 80; 103 405; 
 104 43; 105 20; 106 2; 107 10; 108 2; 
 109 16; 110 2; 111 13; 112 2; 113 21; 
 114 5; 115 20; 116 27; 117 299; 118 32; 
 119 26; 120 3; 121 3; 122 1; 123 3; 
 124 1; 125 5; 126 2; 127 16; 128 4; 
 129 396; 130 84; 131 97; 132 16; 133 151; 
 134 22; 135 16; 136 2; 137 2; 138 1; 
 139 6; 140 3; 141 17; 142 12; 143 137; 
 144 19; 145 27; 146 5; 150 17; 151 11; 
 152 2; 153 23; 154 6; 155 56; 156 12; 
 157 70; 158 11; 159 15; 160 3; 161 15; 
 162 3; 163 22; 164 4; 165 3; 166 1; 
 167 6; 168 2; 169 217; 170 34; 171 25; 
 172 4; 173 16; 174 4; 175 16; 176 3; 
 177 16; 178 3; 179 2; 180 1; 181 4; 
 182 2; 183 9; 184 2; 185 4; 186 2; 
 187 5; 188 2; 189 104; 190 28; 191 172; 
 192 33; 193 18; 194 3; 195 4; 196 2; 
 197 15; 198 4; 199 6; 200 2; 201 8; 
 202 3; 203 32; 204 1000; 205 319; 206 120; 
 207 44; 208 9; 209 4; 210 1; 211 2; 
 212 1; 213 2; 214 1; 215 18; 216 6; 
 217 535; 218 138; 219 86; 220 20; 221 65; 
 222 16; 223 10; 224 2; 225 2; 226 1; 
 227 12; 228 3; 229 33; 230 20; 231 47; 
 232 12; 233 42; 234 10; 235 6; 236 1; 
 237 2; 238 1; 239 2; 240 1; 241 14; 
 242 6; 243 94; 244 26; 245 38; 246 10; 
 247 12; 248 3; 249 2; 250 1; 251 1; 
 252 1; 253 1; 254 1; 255 4; 256 2; 
 257 11; 258 4; 259 16; 260 4; 261 3; 
 262 1; 263 3; 264 2; 265 6; 266 2; 
 267 2; 268 1; 269 18; 270 7; 271 57; 
 272 15; 273 10; 274 2; 275 4; 276 1; 
 277 14; 278 6; 279 10; 280 3; 281 2; 
 282 1; 283 1; 284 1; 285 2; 286 1; 
 287 4; 288 2; 289 4; 290 2; 291 22; 
 292 305; 293 93; 294 47; 295 11; 296 3; 
 297 1; 298 1; 299 1; 300 1; 301 2; 
 302 1; 303 3; 304 5; 305 50; 306 17; 
 307 9; 308 3; 309 1; 310 1; 311 1; 
 312 1; 313 1; 314 1; 315 7; 316 4; 
 317 14; 318 8; 319 68; 320 22; 321 14; 
 322 4; 323 1; 324 1; 325 1; 326 0; 
 327 0; 328 0; 329 1; 330 1; 331 33; 
 332 16; 333 17; 334 7; 335 3; 336 1; 
 337 2; 338 1; 339 1; 340 0; 341 0; 
 342 0; 343 3; 344 1; 345 6; 346 2; 
 347 3; 348 1; 349 1; 350 0; 351 1; 
 352 0; 353 1; 354 0; 355 0; 356 0; 
 357 1; 358 3; 359 117; 360 45; 361 201; 
 362 68; 363 34; 364 8; 365 3; 366 1; 
 367 1; 368 0; 369 0; 370 0; 371 0; 
 372 0; 373 1; 374 1; 375 1; 376 0; 
 377 1; 378 1; 379 2; 380 1; 381 1; 
 382 1; 383 1; 384 0; 385 1; 386 0; 
 387 1; 388 0; 389 2; 390 1; 391 1; 
 392 1; 393 2; 394 1; 395 1; 396 0; 
 397 0; 398 0; 399 1; 400 0; 401 1; 
 402 0; 403 1; 404 1; 405 4; 406 3; 
 407 3; 408 1; 409 2; 410 1; 411 1; 
 412 0; 413 0; 414 0; 415 0; 416 0; 
 417 0; 418 1; 419 1; 420 1; 421 1; 
 422 1; 423 4; 424 2; 425 1; 426 1; 
 427 1; 428 0; 429 1; 430 0; 431 0; 
 432 1; 433 16; 434 8; 435 10; 436 4; 
 437 2; 438 1; 439 0; 440 0; 441 0; 
 442 0; 443 0; 444 0; 445 0; 446 0; 
 447 2; 448 2; 449 23; 450 12; 451 12; 
 452 5; 453 3; 454 1; 455 0; 456 0; 
 457 0; 458 0; 459 0; 460 0; 461 0; 
 462 0; 463 0; 464 0; 465 0; 466 0; 
 467 1; 468 1; 469 0; 470 0; 471 0; 
 472 0; 473 0; 474 0; 475 0; 476 0; 
 477 1; 478 0; 479 0; 480 1; 481 1; 
 482 0; 483 0; 484 0; 485 0; 486 0; 
 487 0; 488 0; 489 0; 490 0; 491 0; 
 492 0; 493 1; 494 1; 495 1; 496 1; 
 497 1; 498 0; 499 1; 500 0; 501 0; 
 502 0; 503 0; 504 0; 505 0; 506 0; 
 507 0; 508 0; 509 0; 510 0; 511 0; 
 512 0; 513 0; 514 0; 515 0; 516 0; 
 517 1; 518 1; 519 0; 520 0; 521 0; 
 522 0; 523 1; 524 1; 525 1; 526 1; 
 527 0; 528 0; 531 0; 532 0; 536 0; 
 537 1; 538 7; 539 47; 540 34; 541 20; 
 542 8; 543 3; 544 1; 545 0; 546 0; 
 547 0; 558 0; 564 0; 565 0; 566 1; 
 567 1; 568 1; 569 1; 570 1; 571 0; 
 572 0; 573 0; 580 0; 584 0; 585 0; 
 586 0; 587 0; 588 0; 589 0; 590 0; 
 591 0; 592 0; 593 0; 594 0; 595 0; 
 597 0; 

Name: M001104_A279010-101-xxx_NA_931288,12_TRUE_MDN35_FAME_Neuraminic acid, N-glycolyl- (1TMS) (7TMS) MP
Synon: MST N: Neuraminic acid, N-glycolyl- (1TMS) (7TMS) MP
Synon: RI: 931288,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A279010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A279010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001104_D-_correct
Synon: METB N: 3,5-dideoxy-5-(glycoloylamino)-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid
Synon: METB N: GcNeu
Synon: METB N: Neu5Gc
Synon: METB N: NeuGc
Synon: METB N: NeuNGl
Synon: METB N: Neuraminic acid, N-glycolyl-
Synon: METB N: N-glycoloylneuraminic acid
Synon: METB N: N-glycolyl-beta-neuraminic acid
Synon: METB N: N-glycolylneuraminic acid
Synon: METB N: N-Glycolylneuraminic Acid
Synon: METB N: NGNA
Synon: METB CAS: 1113-83-3
Synon: METB KEGG: C03410
Synon: METB InChI: InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1
Synon: METB InChIKey: FDJKUWYYUZCUJX-AJKRCSPLSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d44d5103-43d5-445d-81be-751fa7d70b3b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C33H78N2O10Si7
MW: 859,579
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2467
Num Peaks: 521
 70 18; 71 9; 72 92; 76 40; 80 11; 
 81 15; 82 64; 83 22; 84 33; 86 15; 
 87 24; 88 25; 89 253; 90 24; 91 18; 
 92 5; 93 8; 94 10; 95 6; 96 14; 
 97 5; 98 23; 99 37; 100 45; 101 100; 
 102 40; 103 1000; 104 105; 105 79; 106 20; 
 107 7; 108 9; 109 7; 110 31; 111 17; 
 112 20; 113 27; 114 30; 115 57; 116 59; 
 117 375; 118 46; 119 38; 120 9; 121 11; 
 122 6; 123 4; 124 9; 125 6; 126 64; 
 127 26; 128 64; 129 248; 130 55; 131 111; 
 132 43; 133 446; 134 62; 135 36; 136 9; 
 137 7; 138 18; 139 10; 140 34; 141 28; 
 142 61; 143 133; 144 45; 145 25; 146 13; 
 150 23; 151 19; 152 21; 153 36; 154 42; 
 155 29; 156 77; 157 89; 158 99; 159 27; 
 160 13; 161 16; 162 5; 163 28; 164 8; 
 165 11; 166 21; 167 22; 168 43; 169 32; 
 170 33; 171 15; 172 62; 173 23; 174 23; 
 175 24; 176 8; 177 21; 178 9; 179 27; 
 180 22; 181 36; 182 26; 183 29; 184 27; 
 185 10; 186 22; 187 13; 188 20; 189 79; 
 190 36; 191 64; 192 16; 193 23; 194 21; 
 195 32; 196 22; 197 13; 198 14; 199 7; 
 200 45; 201 19; 202 22; 203 26; 204 177; 
 205 229; 206 59; 207 49; 208 15; 209 16; 
 210 16; 211 16; 212 14; 213 10; 214 48; 
 215 28; 216 42; 217 662; 218 150; 219 72; 
 220 129; 221 70; 222 29; 223 21; 224 13; 
 225 8; 226 10; 227 14; 228 17; 229 32; 
 230 39; 231 23; 232 21; 233 16; 234 7; 
 235 7; 236 4; 237 10; 238 8; 239 15; 
 240 19; 241 18; 242 19; 243 20; 244 28; 
 245 17; 246 53; 247 16; 248 10; 249 5; 
 250 4; 251 20; 252 8; 253 18; 254 13; 
 255 20; 256 24; 257 13; 258 25; 259 11; 
 260 20; 261 57; 262 21; 263 9; 264 4; 
 265 7; 266 5; 267 12; 268 17; 269 21; 
 270 18; 271 75; 272 28; 273 12; 274 50; 
 275 14; 276 7; 277 14; 278 12; 279 7; 
 280 6; 281 17; 282 11; 283 17; 284 37; 
 285 19; 286 12; 287 8; 288 6; 289 5; 
 290 182; 291 98; 292 55; 293 19; 294 10; 
 295 8; 296 6; 297 8; 298 12; 299 7; 
 300 9; 301 11; 302 7; 303 5; 304 4; 
 305 13; 306 8; 307 19; 308 7; 309 6; 
 310 5; 311 7; 312 9; 313 12; 314 9; 
 315 10; 316 5; 317 4; 318 9; 319 81; 
 320 27; 321 15; 322 5; 323 4; 324 3; 
 325 8; 326 4; 327 9; 328 10; 329 9; 
 330 6; 331 6; 332 8; 333 20; 334 487; 
 335 162; 336 81; 337 20; 338 7; 339 5; 
 340 4; 341 40; 342 18; 343 11; 344 19; 
 345 9; 346 19; 347 25; 348 14; 349 6; 
 350 3; 351 3; 352 3; 353 2; 354 2; 
 355 2; 356 7; 357 6; 358 11; 359 14; 
 360 8; 361 5; 362 8; 363 4; 364 3; 
 365 2; 366 1; 367 2; 368 2; 369 3; 
 370 4; 371 9; 372 13; 373 14; 374 20; 
 375 14; 376 12; 377 5; 378 3; 379 2; 
 380 1; 381 2; 382 2; 383 2; 384 3; 
 385 6; 386 6; 387 7; 388 41; 389 17; 
 390 8; 391 3; 392 2; 393 2; 394 1; 
 395 2; 396 1; 397 2; 398 2; 399 2; 
 400 6; 401 16; 402 11; 403 7; 404 7; 
 405 7; 406 8; 407 4; 408 5; 409 3; 
 410 4; 411 3; 412 2; 413 8; 414 5; 
 415 5; 416 5; 417 9; 418 30; 419 20; 
 420 9; 421 4; 422 2; 423 2; 424 1; 
 425 1; 426 2; 427 3; 428 5; 429 4; 
 430 4; 431 5; 432 16; 433 9; 434 5; 
 435 5; 436 15; 437 8; 438 5; 439 3; 
 440 2; 441 2; 442 4; 443 4; 444 3; 
 445 2; 446 2; 447 4; 448 19; 449 113; 
 450 53; 451 24; 452 8; 453 3; 454 1; 
 455 1; 456 1; 457 1; 458 1; 459 1; 
 460 3; 461 15; 462 11; 463 7; 464 3; 
 465 1; 466 1; 467 2; 468 3; 469 2; 
 470 1; 471 2; 472 1; 473 2; 474 1; 
 475 2; 476 1; 477 2; 478 9; 479 5; 
 480 3; 481 1; 482 1; 483 1; 484 1; 
 485 4; 486 2; 487 2; 488 1; 489 1; 
 490 6; 491 19; 492 14; 493 8; 494 3; 
 495 1; 496 1; 497 0; 498 1; 499 1; 
 500 2; 501 1; 502 1; 503 2; 504 2; 
 505 3; 506 11; 507 47; 508 29; 509 15; 
 510 6; 511 2; 512 1; 513 1; 514 1; 
 515 1; 516 1; 517 1; 518 1; 519 1; 
 520 1; 521 3; 522 10; 523 7; 524 3; 
 525 1; 526 1; 527 0; 528 0; 529 1; 
 530 1; 531 2; 532 2; 533 2; 534 1; 
 535 1; 536 1; 537 1; 538 1; 539 1; 
 540 0; 541 1; 542 1; 543 1; 544 1; 
 545 1; 546 0; 547 1; 548 0; 549 1; 
 550 7; 551 34; 552 24; 553 14; 554 6; 
 555 3; 556 1; 557 2; 558 1; 559 1; 
 560 1; 561 1; 562 2; 563 3; 564 3; 
 565 2; 566 2; 567 1; 568 2; 569 2; 
 570 1; 571 1; 572 0; 573 1; 574 1; 
 575 2; 576 2; 577 1; 578 1; 579 1; 
 580 1; 581 1; 582 0; 583 0; 584 0; 
 585 0; 586 0; 587 0; 588 1; 589 1; 
 590 1; 591 1; 592 1; 593 2; 594 2; 
 595 1; 596 1; 597 0; 598 0; 599 0; 
 600 0; 

Name: M001105_A279011-101-xxx_NA_989552,06_TRUE_MDN35_FAME_Pregnane-3alpha-ol-20-one, 5alpha- (1MEOX) (1TMS)
Synon: MST N: Pregnane-3alpha-ol-20-one, 5alpha- (1MEOX) (1TMS)
Synon: RI: 989552,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A279011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A279011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001105_NA_correct
Synon: METB N: (3alpha,5alpha)-3-hydroxypregnan-20-one
Synon: METB N: 3alpha-hydroxy-5alpha-pregnan-20-one
Synon: METB N: allopregnan-3alpha-ol-20-one
Synon: METB N: Pregnane-3alpha-ol-20-one, 5alpha-
Synon: METB KEGG: C05480
Synon: METB InChI: InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
Synon: METB InChIKey: AURFZBICLPNKBZ-SYBPFIFISA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8aedb9a2-b688-4f49-bff9-acfe3a7ea613.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H45NO2Si
MW: 419,717
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2468
Num Peaks: 350
 70 362; 71 26; 72 15; 76 41; 77 102; 
 78 19; 79 191; 80 35; 81 150; 82 52; 
 83 35; 84 27; 85 10; 86 9; 87 450; 
 88 64; 89 17; 90 3; 91 175; 92 28; 
 93 130; 94 44; 95 82; 96 25; 97 12; 
 98 21; 99 18; 100 1000; 101 83; 102 9; 
 103 16; 104 10; 105 137; 106 40; 107 123; 
 108 37; 109 42; 110 11; 111 7; 112 10; 
 113 76; 114 37; 115 30; 116 11; 117 60; 
 118 16; 119 72; 120 37; 121 50; 122 21; 
 123 14; 124 9; 125 4; 126 22; 127 13; 
 128 15; 129 45; 130 13; 131 57; 132 17; 
 133 60; 134 43; 135 42; 136 14; 137 5; 
 138 6; 139 2; 140 3; 141 8; 142 12; 
 143 26; 144 10; 145 54; 146 18; 150 5; 
 151 2; 152 6; 153 4; 154 7; 155 18; 
 156 5; 157 19; 158 8; 159 39; 160 15; 
 161 26; 162 9; 163 5; 164 3; 165 3; 
 166 5; 167 4; 168 3; 169 8; 170 3; 
 171 17; 172 6; 173 50; 174 14; 175 11; 
 176 5; 177 2; 178 2; 179 2; 180 3; 
 181 4; 182 2; 183 9; 184 3; 185 22; 
 186 7; 187 13; 188 7; 189 4; 190 4; 
 191 2; 192 2; 193 1; 194 2; 195 2; 
 196 4; 197 7; 198 2; 199 25; 200 7; 
 201 10; 202 6; 203 2; 204 2; 205 1; 
 206 2; 207 1; 208 1; 209 3; 210 1; 
 211 10; 212 3; 213 9; 214 4; 215 29; 
 216 7; 217 2; 218 1; 219 1; 220 2; 
 221 1; 222 1; 223 2; 224 1; 225 13; 
 226 4; 227 5; 228 2; 229 3; 230 6; 
 231 1; 232 1; 233 0; 234 1; 235 0; 
 236 0; 237 1; 238 1; 239 4; 240 2; 
 241 42; 242 12; 243 20; 244 5; 245 1; 
 246 1; 247 1; 248 1; 249 0; 250 0; 
 251 1; 252 1; 253 1; 254 1; 255 3; 
 256 4; 257 4; 258 2; 259 1; 260 0; 
 261 0; 262 0; 263 1; 264 1; 265 1; 
 266 1; 267 2; 268 1; 269 1; 270 1; 
 271 0; 272 0; 273 0; 274 1; 275 1; 
 276 0; 277 0; 278 0; 279 0; 280 0; 
 281 14; 282 7; 283 5; 284 2; 285 0; 
 286 0; 287 0; 288 1; 289 1; 290 1; 
 291 1; 292 0; 293 0; 294 0; 295 0; 
 296 1; 297 1; 298 22; 299 6; 300 1; 
 301 0; 302 0; 303 0; 304 0; 305 2; 
 306 1; 307 0; 308 0; 309 0; 310 0; 
 311 0; 312 0; 313 0; 314 8; 315 3; 
 316 1; 317 1; 318 1; 319 0; 320 5; 
 321 2; 322 1; 323 0; 324 0; 325 0; 
 326 0; 327 0; 328 7; 329 3; 330 1; 
 331 1; 332 3; 333 3; 334 1; 335 0; 
 336 0; 337 0; 338 0; 339 0; 340 0; 
 341 0; 342 0; 343 0; 344 0; 345 1; 
 346 1; 347 1; 348 0; 349 0; 350 0; 
 351 0; 352 0; 353 0; 354 0; 355 0; 
 356 0; 357 0; 358 1; 359 0; 360 0; 
 361 0; 362 0; 363 0; 364 1; 365 0; 
 366 0; 367 0; 368 0; 369 0; 370 0; 
 371 1; 372 2; 373 2; 374 1; 375 0; 
 376 0; 377 0; 378 0; 379 0; 380 0; 
 381 0; 382 0; 383 0; 384 0; 385 0; 
 386 1; 387 5; 388 91; 389 46; 390 14; 
 391 3; 392 1; 393 0; 394 0; 395 0; 
 396 0; 397 0; 398 0; 399 0; 400 0; 
 401 0; 402 0; 403 0; 404 10; 405 4; 
 406 1; 407 0; 408 0; 409 0; 410 0; 
 411 0; 412 0; 413 0; 414 0; 415 0; 
 416 0; 417 0; 418 1; 419 4; 420 2; 
 421 1; 422 0; 430 0; 431 0; 535 0; 

Name: M000796_A279012-101-xxx_NA_975155,69_TRUE_MDN35_FAME_Taxifolin (1MEOX) (5TMS) MP
Synon: MST N: Taxifolin (1MEOX) (5TMS) MP
Synon: RI: 975155,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A279012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A279012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000796_(2R-trans)-_correct
Synon: METB N: (+-)-Taxifolin
Synon: METB N: (2R,3R)-3,3',4',5,7-Pentahydroxyflavanone
Synon: METB N: (2S,3R)-2-(3,4-Dihydroxy-phenyl)-3,5,7-trihydroxy-chroman-4-one
Synon: METB N: 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-
Synon: METB N: Flavone, 2,3-dihydro-3,3',4',5,7-pentahydroxy-, (2R,3R)-(+)-
Synon: METB N: Taxifolin
Synon: METB CAS: 480-18-2
Synon: METB KEGG: C01617
Synon: METB InChI: InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15?/m0/s1
Synon: METB InChIKey: CXQWRCVTCMQVQX-MLCCFXAWSA-N
Synon: METB CLASS: Flavonoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/586bf3e7-bad0-4d9d-88d1-26277da7b3e0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C31H55NO7Si5
MW: 694,199
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2469
Num Peaks: 476
 70 35; 71 32; 72 112; 76 77; 77 152; 
 78 28; 79 28; 80 1; 81 7; 82 21; 
 83 47; 84 21; 85 33; 86 10; 87 22; 
 88 19; 89 581; 90 74; 91 101; 92 16; 
 93 21; 94 6; 95 16; 96 10; 97 26; 
 98 9; 99 73; 100 35; 101 23; 102 21; 
 103 80; 104 30; 105 86; 106 10; 107 22; 
 108 5; 109 21; 110 8; 111 14; 112 5; 
 113 8; 114 3; 115 67; 116 23; 117 77; 
 118 17; 119 67; 120 14; 121 26; 122 6; 
 123 14; 124 11; 125 16; 126 15; 127 14; 
 128 23; 129 37; 130 19; 131 121; 132 24; 
 133 353; 134 51; 135 110; 136 19; 137 26; 
 138 6; 139 6; 140 8; 141 12; 142 4; 
 143 23; 144 7; 145 26; 146 12; 150 28; 
 151 27; 152 7; 153 10; 154 16; 155 16; 
 156 7; 157 17; 158 8; 159 13; 160 14; 
 161 35; 162 15; 163 48; 164 25; 165 38; 
 166 19; 167 18; 168 7; 169 12; 170 5; 
 171 15; 172 6; 173 12; 174 13; 175 29; 
 176 18; 177 62; 178 60; 179 1000; 180 163; 
 181 63; 182 11; 183 10; 184 4; 185 5; 
 186 4; 187 7; 188 6; 189 24; 190 22; 
 191 149; 192 48; 193 142; 194 49; 195 43; 
 196 12; 197 8; 198 4; 199 5; 200 2; 
 201 4; 202 7; 203 20; 204 81; 205 50; 
 206 49; 207 80; 208 27; 209 86; 210 19; 
 211 10; 212 7; 213 3; 214 2; 215 7; 
 216 7; 217 9; 218 12; 219 22; 220 14; 
 221 35; 222 16; 223 52; 224 15; 225 12; 
 226 3; 227 3; 228 2; 229 4; 230 3; 
 231 5; 232 4; 233 15; 234 12; 235 23; 
 236 16; 237 29; 238 15; 239 20; 240 8; 
 241 6; 242 3; 243 9; 244 3; 245 4; 
 246 3; 247 11; 248 9; 249 129; 250 47; 
 251 55; 252 19; 253 21; 254 10; 255 7; 
 256 3; 257 2; 258 2; 259 2; 260 3; 
 261 4; 262 7; 263 16; 264 27; 265 108; 
 266 55; 267 874; 268 228; 269 93; 270 19; 
 271 6; 272 3; 273 3; 274 3; 275 3; 
 276 6; 277 17; 278 29; 279 28; 280 119; 
 281 72; 282 31; 283 16; 284 6; 285 3; 
 286 3; 287 2; 288 3; 289 3; 290 9; 
 291 7; 292 24; 293 22; 294 25; 295 31; 
 296 17; 297 153; 298 43; 299 19; 300 6; 
 301 3; 302 3; 303 2; 304 4; 305 3; 
 306 10; 307 11; 308 24; 309 691; 310 199; 
 311 173; 312 49; 313 22; 314 7; 315 3; 
 316 3; 317 3; 318 3; 319 2; 320 6; 
 321 7; 322 7; 323 6; 324 5; 325 9; 
 326 4; 327 7; 328 4; 329 3; 330 3; 
 331 6; 332 3; 333 3; 334 4; 335 3; 
 336 8; 337 12; 338 11; 339 31; 340 19; 
 341 12; 342 6; 343 3; 344 2; 345 2; 
 346 2; 347 3; 348 2; 349 3; 350 7; 
 351 8; 352 23; 353 43; 354 27; 355 69; 
 356 29; 357 14; 358 4; 359 1; 360 1; 
 361 1; 362 1; 363 1; 364 4; 365 7; 
 366 23; 367 22; 368 116; 369 52; 370 23; 
 371 8; 372 2; 373 1; 374 1; 375 1; 
 376 2; 377 2; 378 6; 379 4; 380 12; 
 381 18; 382 158; 383 66; 384 38; 385 12; 
 386 4; 387 2; 388 1; 391 2; 392 3; 
 393 3; 394 16; 395 9; 396 10; 397 5; 
 398 8; 399 4; 400 2; 401 1; 403 1; 
 407 2; 408 6; 409 4; 410 5; 411 4; 
 412 4; 413 3; 414 2; 415 2; 417 1; 
 418 1; 423 1; 424 3; 425 3; 426 4; 
 427 4; 428 6; 429 4; 430 3; 431 2; 
 432 1; 436 1; 438 4; 439 10; 440 51; 
 441 32; 442 20; 443 10; 444 6; 445 5; 
 446 3; 447 2; 448 2; 449 1; 451 1; 
 452 1; 453 2; 454 6; 455 6; 456 10; 
 457 8; 458 7; 459 4; 460 3; 461 4; 
 462 2; 463 2; 465 1; 466 2; 467 3; 
 468 9; 469 8; 470 12; 471 8; 472 8; 
 473 6; 474 4; 475 2; 476 1; 478 1; 
 480 1; 481 2; 482 4; 483 6; 484 15; 
 485 9; 486 7; 487 3; 488 3; 489 2; 
 490 2; 491 1; 495 1; 496 1; 497 2; 
 498 3; 499 4; 500 5; 501 3; 502 2; 
 503 1; 504 1; 507 1; 509 1; 511 1; 
 513 2; 514 3; 515 3; 516 4; 517 4; 
 518 5; 519 10; 520 7; 521 4; 522 2; 
 525 2; 526 2; 527 3; 528 5; 529 10; 
 530 12; 531 12; 532 13; 533 11; 534 8; 
 535 6; 536 5; 537 3; 538 2; 539 2; 
 540 2; 541 4; 542 6; 543 7; 544 12; 
 545 14; 546 18; 547 14; 548 8; 549 5; 
 550 3; 551 1; 552 1; 554 2; 555 4; 
 556 11; 557 13; 558 16; 559 13; 560 15; 
 561 17; 562 14; 563 9; 564 5; 565 2; 
 566 1; 570 5; 571 14; 572 45; 573 39; 
 574 31; 575 22; 576 11; 577 5; 578 2; 
 587 2; 588 5; 589 7; 590 8; 591 5; 
 592 2; 

Name: M001104_A279013-101-xxx_NA_965005,94_PRED_MDN35_FAME_Neuraminic acid, N-glycolyl- (1TMS) (7TMS) BP
Synon: MST N: Neuraminic acid, N-glycolyl- (1TMS) (7TMS) BP
Synon: RI: 965005,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A279013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A279013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001104_D-_correct
Synon: METB N: 3,5-dideoxy-5-(glycoloylamino)-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid
Synon: METB N: GcNeu
Synon: METB N: Neu5Gc
Synon: METB N: NeuGc
Synon: METB N: NeuNGl
Synon: METB N: Neuraminic acid, N-glycolyl-
Synon: METB N: N-glycoloylneuraminic acid
Synon: METB N: N-glycolyl-beta-neuraminic acid
Synon: METB N: N-glycolylneuraminic acid
Synon: METB N: N-Glycolylneuraminic Acid
Synon: METB N: NGNA
Synon: METB CAS: 1113-83-3
Synon: METB KEGG: C03410
Synon: METB InChI: InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1
Synon: METB InChIKey: FDJKUWYYUZCUJX-AJKRCSPLSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e32db9c0-49fc-47ef-8f2f-2086990b0715.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2470
Num Peaks: 518
 70 22; 72 105; 76 64; 77 85; 78 7; 
 79 11; 80 11; 81 18; 82 65; 83 20; 
 84 31; 85 3; 86 13; 87 25; 88 27; 
 89 260; 90 27; 91 21; 92 6; 93 11; 
 94 7; 95 7; 96 13; 97 4; 98 23; 
 99 33; 100 44; 101 103; 102 38; 103 1000; 
 104 102; 105 77; 106 19; 107 7; 108 8; 
 109 6; 110 26; 111 12; 112 17; 113 22; 
 114 28; 115 53; 116 56; 117 391; 118 45; 
 119 33; 120 8; 121 11; 122 6; 123 4; 
 124 7; 125 5; 126 57; 127 22; 128 56; 
 129 235; 130 50; 131 103; 132 39; 133 409; 
 134 55; 135 31; 136 7; 137 5; 138 14; 
 139 8; 140 29; 141 24; 142 53; 143 115; 
 144 37; 145 20; 146 10; 150 19; 151 16; 
 152 17; 153 29; 154 34; 155 23; 156 65; 
 157 73; 158 79; 159 22; 160 11; 161 13; 
 162 4; 163 24; 164 5; 165 7; 166 13; 
 167 16; 168 33; 169 23; 170 25; 171 12; 
 172 51; 173 18; 174 17; 175 20; 176 6; 
 177 18; 178 6; 179 21; 180 16; 181 27; 
 182 19; 183 22; 184 21; 185 7; 186 16; 
 187 10; 188 15; 189 73; 190 31; 191 52; 
 192 13; 193 19; 194 15; 195 25; 196 18; 
 197 9; 198 11; 199 5; 200 34; 201 14; 
 202 18; 203 20; 204 162; 205 211; 206 53; 
 207 41; 208 11; 209 12; 210 12; 211 12; 
 212 10; 213 7; 214 41; 215 22; 216 32; 
 217 485; 218 110; 219 52; 220 87; 221 52; 
 222 21; 223 15; 224 8; 225 5; 226 6; 
 227 10; 228 12; 229 24; 230 31; 231 17; 
 232 16; 233 12; 234 5; 235 5; 236 2; 
 237 7; 238 6; 239 10; 240 13; 241 12; 
 242 14; 243 15; 244 22; 245 13; 246 42; 
 247 12; 248 7; 249 3; 250 2; 251 13; 
 252 4; 253 13; 254 9; 255 16; 256 17; 
 257 9; 258 19; 259 8; 260 16; 261 47; 
 262 16; 263 7; 264 2; 265 5; 266 3; 
 267 9; 268 13; 269 16; 270 13; 271 58; 
 272 22; 273 9; 274 39; 275 10; 276 5; 
 277 11; 278 9; 279 5; 280 3; 281 12; 
 282 7; 283 13; 284 29; 285 13; 286 8; 
 287 6; 288 4; 289 3; 290 140; 291 74; 
 292 39; 293 13; 294 7; 295 5; 296 4; 
 297 6; 298 9; 299 5; 300 7; 301 9; 
 302 5; 303 3; 304 3; 305 12; 306 6; 
 307 18; 308 6; 309 4; 310 3; 311 5; 
 312 7; 313 10; 314 6; 315 7; 316 4; 
 317 2; 318 7; 319 65; 320 21; 321 12; 
 322 4; 323 2; 324 2; 325 6; 326 3; 
 327 7; 328 7; 329 6; 330 4; 331 4; 
 332 4; 333 12; 334 316; 335 104; 336 51; 
 337 13; 338 4; 339 3; 340 3; 341 29; 
 342 12; 343 7; 344 13; 345 6; 346 11; 
 347 16; 348 10; 349 5; 350 1; 351 2; 
 352 2; 353 2; 354 1; 355 1; 356 6; 
 357 4; 358 8; 359 10; 360 6; 361 3; 
 362 5; 363 3; 364 2; 365 1; 366 1; 
 367 1; 368 1; 369 2; 370 2; 371 7; 
 372 8; 373 10; 374 14; 375 9; 376 8; 
 377 3; 378 2; 379 1; 380 0; 381 1; 
 382 1; 383 1; 384 2; 385 5; 386 4; 
 387 4; 388 28; 389 10; 390 5; 391 1; 
 392 1; 393 1; 394 0; 395 1; 396 1; 
 397 1; 398 1; 399 1; 400 5; 401 11; 
 402 8; 403 4; 404 5; 405 5; 406 5; 
 407 3; 408 4; 409 2; 410 2; 411 2; 
 412 2; 413 5; 414 4; 415 3; 416 4; 
 417 8; 418 25; 419 15; 420 6; 421 2; 
 422 1; 423 1; 424 0; 425 1; 426 1; 
 427 2; 428 3; 429 2; 430 3; 431 3; 
 432 11; 433 7; 434 4; 435 3; 436 10; 
 437 5; 438 3; 439 2; 440 1; 441 2; 
 442 3; 443 3; 444 1; 445 1; 446 1; 
 447 2; 448 15; 449 83; 450 39; 451 17; 
 452 6; 453 2; 454 1; 455 0; 456 0; 
 457 0; 458 0; 459 1; 460 2; 461 10; 
 462 8; 463 4; 464 2; 465 0; 466 0; 
 467 1; 468 1; 469 1; 470 1; 471 1; 
 472 1; 473 2; 474 1; 475 1; 476 1; 
 477 1; 478 7; 479 3; 480 2; 481 0; 
 482 0; 483 0; 484 0; 485 2; 486 1; 
 487 1; 488 0; 489 1; 490 6; 491 16; 
 492 11; 493 5; 494 2; 495 1; 496 0; 
 497 0; 498 0; 499 1; 500 1; 501 0; 
 502 1; 503 1; 504 1; 505 2; 506 7; 
 507 30; 508 19; 509 9; 510 4; 511 1; 
 512 0; 513 0; 514 0; 515 0; 516 0; 
 517 0; 518 0; 519 0; 520 0; 521 2; 
 522 8; 523 6; 524 2; 525 1; 526 0; 
 527 0; 528 0; 529 0; 530 0; 531 1; 
 532 1; 533 1; 534 1; 535 0; 536 0; 
 537 0; 538 0; 539 0; 541 0; 542 0; 
 543 1; 544 0; 545 0; 546 0; 547 0; 
 548 0; 549 1; 550 5; 551 25; 552 18; 
 553 10; 554 4; 555 1; 556 0; 557 1; 
 558 0; 559 0; 560 0; 561 0; 562 1; 
 563 2; 564 2; 565 2; 566 1; 567 1; 
 568 2; 569 1; 570 0; 571 0; 573 1; 
 574 0; 575 1; 576 1; 577 1; 578 0; 
 579 0; 580 0; 581 0; 582 0; 583 0; 
 584 0; 587 0; 588 1; 589 1; 590 0; 
 591 1; 592 0; 593 1; 594 1; 595 1; 
 596 0; 597 0; 598 0; 

Name: M000563_A280001-101-xxx_NA_943630,75_PRED_MDN35_FAME_Octacosane, n-
Synon: MST N: Octacosane, n-
Synon: RI: 943630,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A280001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A280001-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|394
Synon: METB: M000563_n-_preferred
Synon: METB N: CH3-[CH2]26-CH3
Synon: METB N: n-octacosane
Synon: METB N: octacosane
Synon: METB N: Octacosane
Synon: METB N: Octacosane, n-
Synon: METB CAS: 630-02-4
Synon: METB InChI: InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
Synon: METB InChIKey: ZYURHZPYMFLWSH-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e66be919-93e8-4101-ab46-9612fe796394.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C28H58
MW: 394,761
CAS#: 630-02-4
Comment: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2471
Num Peaks: 108
 70 163; 71 1000; 72 58; 77 3; 79 9; 
 80 3; 81 29; 82 61; 83 201; 84 88; 
 85 720; 86 47; 87 2; 91 1; 93 1; 
 94 1; 95 12; 96 40; 97 170; 98 62; 
 99 275; 100 20; 101 1; 108 1; 109 4; 
 110 20; 111 86; 112 45; 113 171; 114 15; 
 115 1; 122 1; 123 2; 124 14; 125 45; 
 126 34; 127 118; 128 11; 129 1; 137 1; 
 138 9; 139 19; 140 28; 141 84; 142 9; 
 143 1; 151 1; 152 5; 153 11; 154 22; 
 155 60; 156 7; 166 3; 167 6; 168 17; 
 169 45; 170 6; 180 2; 181 3; 182 13; 
 183 34; 184 5; 194 1; 195 2; 196 11; 
 197 27; 198 4; 208 1; 209 1; 210 9; 
 211 21; 212 3; 222 1; 223 1; 224 7; 
 225 16; 226 3; 237 1; 238 6; 239 13; 
 240 2; 252 5; 253 10; 254 2; 266 4; 
 267 8; 268 2; 280 3; 281 7; 282 2; 
 294 3; 295 6; 296 1; 308 2; 309 5; 
 310 1; 322 2; 323 5; 324 1; 336 2; 
 337 4; 338 1; 350 1; 351 2; 352 1; 
 365 1; 394 5; 395 2; 

Name: M001171_A280002-101-xxx_NA_995365,31_TRUE_MDN35_FAME_Adenosine, 5-methylthio- (3TMS)
Synon: MST N: Adenosine, 5-methylthio- (3TMS)
Synon: RI: 995365,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A280002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A280002-101-xxx_
Synon: MST SEL MASS: 236|188|175|498|466
Synon: METB: M001171_NA_correct
Synon: METB N: 5&#8242;-Deoxy-5&#8242;-(methylthio)adenosine
Synon: METB N: 5´-Methylthioadenosine
Synon: METB N: 5′-Deoxy-5′-(methylthio)adenosine
Synon: METB N: 5'-Deoxy-5'-(methylthio)adenosine
Synon: METB N: 5'-Deoxy-5'-Methylthioadenosine
Synon: METB N: Adenosine, 5-methylthio-
Synon: METB CAS: 2457-80-9
Synon: METB KEGG: C00170
Synon: METB InChI: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5?,7-,8-,11-/m1/s1
Synon: METB InChIKey: WUUGFSXJNOTRMR-YQYOSIFRSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/37fcb778-9798-4078-8c88-4eccd7f017c9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H39N5O3SSi3
MW: 513,879
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2472
Num Peaks: 168
 70 122; 72 57; 76 26; 77 53; 78 12; 
 79 22; 80 6; 81 31; 82 9; 83 16; 
 84 69; 86 27; 87 44; 88 7; 89 19; 
 90 7; 91 42; 92 9; 93 8; 94 5; 
 95 15; 100 26; 101 66; 102 15; 103 108; 
 104 9; 105 87; 106 11; 107 12; 108 11; 
 109 23; 110 8; 111 62; 114 10; 115 40; 
 116 36; 117 46; 118 7; 119 26; 121 8; 
 123 13; 129 174; 130 25; 131 49; 132 12; 
 133 82; 134 14; 135 28; 136 23; 137 13; 
 142 51; 143 69; 144 12; 145 30; 146 7; 
 150 13; 151 15; 155 11; 156 9; 157 21; 
 158 8; 159 7; 160 15; 161 10; 162 22; 
 163 12; 164 39; 165 92; 169 334; 170 49; 
 171 42; 172 7; 173 19; 174 7; 175 551; 
 176 89; 177 58; 178 12; 179 65; 180 33; 
 181 12; 184 3; 185 7; 187 3; 188 731; 
 189 117; 190 73; 191 32; 192 292; 193 55; 
 194 19; 201 12; 202 10; 203 8; 205 44; 
 206 65; 207 114; 208 167; 209 31; 215 8; 
 216 8; 217 97; 218 27; 219 18; 220 17; 
 221 9; 222 4; 223 5; 229 2; 230 9; 
 231 11; 232 8; 233 9; 234 17; 235 8; 
 236 1000; 237 173; 238 50; 243 21; 245 96; 
 246 22; 247 18; 248 9; 249 4; 251 3; 
 258 7; 259 7; 260 5; 261 3; 262 7; 
 263 5; 264 25; 265 6; 276 2; 277 13; 
 278 16; 279 11; 280 41; 289 13; 290 5; 
 291 8; 292 4; 293 5; 294 3; 306 21; 
 307 7; 322 11; 324 2; 334 16; 335 5; 
 338 17; 339 5; 361 28; 362 8; 363 6; 
 376 9; 377 3; 378 2; 408 2; 466 9; 
 467 4; 468 2; 498 45; 499 21; 500 11; 
 501 4; 513 6; 514 2; 

Name: M000000_A280003-101-xxx_NA_968913,75_PRED_MDN35_FAME_D280808
Synon: MST N: D280808
Synon: RI: 968913,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A280003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A280003-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/85c8cb68-0338-4c22-87e4-50372a13d8e2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2473
Num Peaks: 110
 70 17; 72 29; 76 19; 77 44; 78 7; 
 79 6; 81 4; 83 10; 84 5; 88 15; 
 89 53; 91 11; 97 20; 99 11; 101 119; 
 102 33; 103 166; 104 13; 105 20; 115 56; 
 116 37; 117 102; 118 12; 119 9; 127 7; 
 129 18; 130 4; 131 30; 132 4; 133 56; 
 134 6; 135 15; 137 4; 141 22; 143 84; 
 144 12; 145 139; 146 16; 150 5; 157 9; 
 158 2; 159 10; 160 5; 161 12; 162 2; 
 163 16; 169 5; 171 5; 173 5; 174 2; 
 175 18; 176 4; 177 7; 179 6; 180 1; 
 185 14; 189 11; 190 17; 191 45; 192 11; 
 193 4; 203 13; 205 16; 206 7; 207 7; 
 209 3; 217 44; 218 48; 219 93; 220 17; 
 221 36; 222 9; 231 103; 232 27; 233 67; 
 234 16; 235 8; 236 24; 237 4; 243 12; 
 245 3; 247 11; 248 4; 249 1000; 250 199; 
 251 69; 252 7; 259 3; 264 2; 266 26; 
 267 3; 279 3; 293 3; 297 10; 305 13; 
 307 2; 323 52; 324 12; 325 3; 333 11; 
 334 3; 338 2; 350 1; 407 50; 408 15; 
 409 5; 497 5; 498 4; 599 8; 600 5; 

Name: M000000_A280004-101-xxx_NA_966778,31_PRED_MDN35_FAME_D286510
Synon: MST N: D286510
Synon: RI: 966778,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A280004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A280004-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9f5ed5ed-6e18-4828-b73b-98a2ae842120.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2474
Num Peaks: 102
 76 30; 77 31; 79 15; 81 11; 85 42; 
 87 13; 88 16; 89 31; 90 6; 91 19; 
 101 331; 102 61; 103 38; 104 6; 105 12; 
 106 2; 107 2; 110 3; 112 2; 115 49; 
 116 143; 117 112; 118 18; 119 11; 123 5; 
 125 6; 130 8; 131 31; 132 4; 133 72; 
 134 9; 135 18; 143 123; 144 20; 145 61; 
 146 13; 150 8; 151 5; 155 4; 161 14; 
 163 16; 164 4; 165 2; 175 30; 176 7; 
 177 12; 189 23; 190 10; 191 43; 192 6; 
 193 3; 200 1; 203 35; 205 3; 213 0; 
 217 33; 218 16; 219 1000; 220 176; 221 61; 
 222 8; 225 6; 231 132; 232 24; 233 45; 
 234 13; 235 5; 236 10; 238 4; 241 1; 
 249 6; 255 1; 261 13; 263 3; 271 1; 
 276 3; 292 1; 293 56; 294 12; 295 3; 
 305 6; 306 7; 308 7; 309 6; 314 2; 
 329 1; 342 1; 350 4; 351 263; 352 76; 
 353 24; 354 2; 396 1; 439 1; 454 0; 
 467 1; 479 1; 513 1; 559 1; 561 0; 
 586 2; 589 1; 

Name: M000000_A281001-101-xxx_NA_965816,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 965816,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A281001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A281001-101-xxx_
Synon: MST SEL MASS: 160|217|204|243|361
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c526a9ad-e5a6-4325-90e9-6ce03d896a3b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2475
Num Peaks: 38
 89 125; 101 122; 103 314; 104 66; 105 63; 
 116 39; 117 224; 129 307; 131 61; 133 165; 
 134 18; 143 46; 157 34; 160 228; 161 128; 
 189 74; 191 139; 203 21; 204 1000; 205 202; 
 206 90; 217 316; 218 98; 219 26; 230 25; 
 243 81; 244 21; 259 28; 262 17; 271 82; 
 273 26; 276 21; 319 35; 361 320; 362 138; 
 363 59; 407 14; 480 24; 

Name: M000000_A281002-101-xxx_NA_966973,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 966973,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A281002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A281002-101-xxx_
Synon: MST SEL MASS: 131|217|288|198|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a6c8f240-feed-49fa-bcc2-badcf0a4bbf6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2476
Num Peaks: 59
 76 37; 80 33; 93 17; 103 145; 104 23; 
 108 33; 115 42; 116 71; 117 75; 118 19; 
 128 51; 129 204; 130 46; 131 1000; 132 120; 
 133 119; 135 13; 143 52; 144 67; 145 69; 
 146 9; 156 30; 158 18; 163 18; 169 157; 
 189 46; 198 38; 216 13; 217 268; 218 79; 
 219 49; 231 18; 232 16; 243 24; 244 20; 
 245 14; 246 29; 258 32; 259 26; 271 32; 
 272 21; 287 15; 288 48; 289 24; 302 10; 
 332 18; 348 9; 377 18; 419 11; 454 9; 
 477 9; 482 11; 498 9; 509 10; 530 12; 
 537 13; 538 10; 539 8; 544 9; 

Name: M000318_A281003-101-xxx_NA_1019937,94_TRUE_MDN35_FAME_Aspartic acid, N-(3-indolylacetyl)- (3TMS)
Synon: MST N: Aspartic acid, N-(3-indolylacetyl)- (3TMS)
Synon: RI: 1019937,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A281003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A281003-101-xxx_
Synon: MST SEL MASS: 202|229|506|491|130
Synon: METB: M000318_D-_rare
Synon: METB N: Aspartic acid, N-(3-indolylacetyl)-
Synon: METB N: Indol-3- Acetyl- L- Aspartic Acid
Synon: METB N: Indole-3-acetyl-L-aspartic acid
Synon: METB N: N-(3-Indolylacetyl)-aspartic acid
Synon: METB MAPMAN: Indole-3-acetyl-aspartate
Synon: METB InChI: InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1
Synon: METB InChIKey: VAFNMNRKDDAKRM-LLVKDONJSA-N
Synon: METB CLASS: Conjugate (Indoylacetyl, Amino acid)
Synon: METB: M000318_L-_preferred
Synon: METB N: Aspartic acid, N-(3-indolylacetyl)-
Synon: METB N: Indol-3- Acetyl- L- Aspartic Acid
Synon: METB N: Indole-3-acetyl-L-aspartic acid
Synon: METB N: N-(3-Indolylacetyl)-aspartic acid
Synon: METB CAS: 2456-73-7
Synon: METB MAPMAN: Indole-3-acetyl-aspartate
Synon: METB InChI: InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1
Synon: METB InChIKey: VAFNMNRKDDAKRM-NSHDSACASA-N
Synon: METB CLASS: Conjugate (Indoylacetyl, Amino acid)
Synon: METB: M000318_DL-_correct
Synon: METB N: Aspartic acid, N-(3-indolylacetyl)-
Synon: METB N: Indol-3- Acetyl- L- Aspartic Acid
Synon: METB N: Indole-3-acetyl-L-aspartic acid
Synon: METB N: N-(3-Indolylacetyl)-aspartic acid
Synon: METB MAPMAN: Indole-3-acetyl-aspartate
Synon: METB InChI: InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
Synon: METB InChIKey: VAFNMNRKDDAKRM-UHFFFAOYSA-N
Synon: METB CLASS: Conjugate (Indoylacetyl, Amino acid)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1a8b4b58-00ab-4b8b-8887-6577a6037652.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H38N2O5Si3
MW: 506,815
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2477
Num Peaks: 89
 70 14; 71 11; 76 19; 77 25; 79 19; 
 83 8; 84 7; 85 11; 99 5; 100 20; 
 101 10; 102 15; 103 12; 115 8; 116 8; 
 117 21; 119 6; 128 15; 129 39; 130 57; 
 131 16; 133 20; 134 5; 142 10; 143 9; 
 144 10; 145 20; 154 2; 156 14; 157 9; 
 158 3; 160 15; 161 3; 170 12; 171 11; 
 172 12; 173 3; 174 9; 182 3; 184 7; 
 186 40; 187 10; 188 11; 189 21; 190 4; 
 198 3; 200 67; 202 1000; 203 263; 204 69; 
 205 9; 207 6; 214 8; 215 3; 216 5; 
 217 6; 218 4; 227 3; 229 375; 230 69; 
 231 20; 232 9; 241 2; 245 20; 246 5; 
 247 2; 257 8; 258 3; 259 2; 260 2; 
 272 2; 276 6; 290 2; 299 1; 303 7; 
 304 2; 319 5; 331 3; 389 1; 401 2; 
 418 1; 491 42; 492 16; 493 7; 494 2; 
 506 82; 507 33; 508 15; 509 5; 

Name: M001106_A281006-101-xxx_NA_963212,88_TRUE_MDN35_FAME_Tetracosenoic acid, 15-(Z)- (1TMS)
Synon: MST N: Tetracosenoic acid, 15-(Z)- (1TMS)
Synon: RI: 963212,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A281006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A281006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001106_NA_correct
Synon: METB N: (15Z)-tetracos-15-enoic acid
Synon: METB N: (15Z)-Tetracosenoic acid
Synon: METB N: (Z)-15-Tetracosenoic acid
Synon: METB N: (Z)-tetracos-15-enoic acid
Synon: METB N: cis-15-tetracosenoic acid
Synon: METB N: cis-Delta(15)-tetracosenoic acid
Synon: METB N: nervonic acid
Synon: METB N: Nervonic acid
Synon: METB N: nervonoyl acid
Synon: METB N: Nervonsaeure
Synon: METB N: selacholeic acid
Synon: METB N: Selacholeic acid
Synon: METB N: Tetracosenoic acid, 15-(Z)-
Synon: METB CAS: 506-37-6
Synon: METB KEGG: C08323
Synon: METB InChI: InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-
Synon: METB InChIKey: GWHCXVQVJPWHRF-KTKRTIGZSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9f7ffcfe-5d09-46b6-97ef-051b0558b66e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H54O2Si
MW: 438,803
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2478
Num Peaks: 383
 70 132; 71 91; 72 71; 76 127; 77 131; 
 78 16; 79 132; 80 72; 81 438; 82 244; 
 83 408; 84 251; 85 81; 86 20; 87 17; 
 88 10; 89 55; 90 8; 91 50; 92 15; 
 93 89; 94 67; 95 348; 96 393; 97 318; 
 98 228; 99 62; 100 8; 101 21; 102 6; 
 103 11; 104 3; 105 55; 106 12; 107 53; 
 108 39; 109 161; 110 130; 111 119; 112 47; 
 113 18; 114 5; 115 14; 116 105; 117 1000; 
 118 99; 119 66; 120 14; 121 67; 122 25; 
 123 88; 124 60; 125 46; 126 15; 127 12; 
 128 9; 129 971; 130 120; 131 222; 132 300; 
 133 152; 134 53; 135 63; 136 20; 137 60; 
 138 51; 139 28; 140 10; 141 12; 142 8; 
 143 82; 144 14; 145 428; 146 61; 150 11; 
 151 42; 152 63; 153 22; 154 8; 155 23; 
 156 9; 157 26; 158 10; 159 35; 160 7; 
 161 14; 162 7; 163 14; 164 6; 165 26; 
 166 29; 167 14; 168 7; 169 16; 170 10; 
 171 63; 172 21; 173 19; 174 9; 175 10; 
 176 4; 177 8; 178 4; 179 14; 180 14; 
 181 9; 182 4; 183 22; 184 7; 185 137; 
 186 30; 187 28; 188 19; 189 8; 190 3; 
 191 5; 192 3; 193 11; 194 14; 195 7; 
 196 3; 197 6; 198 2; 199 128; 200 25; 
 201 45; 202 9; 203 5; 204 2; 205 3; 
 206 3; 207 11; 208 15; 209 6; 210 3; 
 211 5; 212 2; 213 21; 214 5; 215 8; 
 216 2; 217 2; 218 1; 219 3; 220 2; 
 221 13; 222 15; 223 5; 224 3; 225 4; 
 226 2; 227 23; 228 6; 229 7; 230 3; 
 231 2; 232 1; 233 2; 234 2; 235 16; 
 236 15; 237 5; 238 2; 239 4; 240 1; 
 241 18; 242 5; 243 7; 244 3; 245 2; 
 246 1; 247 2; 248 3; 249 17; 250 16; 
 251 6; 252 3; 253 5; 254 2; 255 13; 
 256 4; 257 7; 258 2; 259 2; 260 1; 
 261 1; 262 1; 263 15; 264 24; 265 7; 
 266 3; 267 5; 268 2; 269 11; 270 3; 
 271 5; 272 2; 273 2; 274 1; 275 1; 
 276 1; 277 14; 278 8; 279 3; 280 1; 
 281 3; 282 1; 283 10; 284 3; 285 4; 
 286 2; 287 2; 288 1; 289 1; 290 1; 
 291 11; 292 7; 293 3; 294 1; 295 3; 
 296 1; 297 8; 298 3; 299 4; 300 1; 
 301 1; 302 1; 303 1; 304 4; 305 12; 
 306 20; 307 8; 308 2; 309 3; 310 1; 
 311 7; 312 2; 313 3; 314 1; 315 1; 
 316 1; 317 0; 318 1; 319 6; 320 6; 
 321 3; 322 1; 323 3; 324 1; 325 7; 
 326 3; 327 3; 328 1; 329 1; 330 3; 
 331 2; 332 1; 333 1; 334 1; 335 0; 
 336 0; 337 2; 338 1; 339 4; 340 2; 
 341 4; 342 2; 343 1; 344 0; 345 0; 
 346 0; 347 2; 348 45; 349 18; 350 4; 
 351 2; 352 1; 353 2; 354 1; 355 2; 
 356 3; 357 1; 358 0; 359 0; 360 0; 
 361 0; 362 0; 363 0; 364 0; 365 1; 
 366 1; 367 1; 368 1; 369 1; 370 1; 
 371 1; 372 0; 373 0; 374 0; 375 0; 
 376 0; 377 0; 378 1; 379 5; 380 4; 
 381 2; 382 1; 383 1; 384 1; 385 0; 
 386 0; 387 0; 388 0; 389 0; 390 0; 
 391 0; 392 0; 393 1; 394 1; 395 4; 
 396 3; 397 2; 398 1; 399 0; 400 0; 
 401 0; 402 0; 403 0; 404 0; 405 1; 
 406 1; 407 2; 408 1; 409 1; 410 1; 
 411 0; 412 0; 413 0; 414 0; 415 0; 
 416 0; 417 0; 418 0; 419 0; 420 0; 
 421 1; 422 15; 423 111; 424 60; 425 19; 
 426 5; 427 1; 428 0; 429 0; 430 0; 
 431 0; 432 0; 433 0; 434 0; 436 0; 
 437 1; 438 10; 439 5; 440 2; 441 0; 
 442 0; 443 0; 446 0; 447 0; 448 0; 
 449 0; 450 0; 467 0; 468 0; 469 0; 
 471 0; 486 0; 511 0; 512 0; 524 0; 
 527 0; 551 0; 580 0; 

Name: M000000_A282003-101-xxx_NA_967686,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 967686,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A282003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A282003-101-xxx_
Synon: MST SEL MASS: 361|191|169|243|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1119f136-c754-404d-a03c-b8076a2a19ea.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2479
Num Peaks: 70
 82 141; 88 119; 103 249; 104 177; 108 129; 
 111 243; 129 524; 130 150; 133 281; 143 85; 
 152 66; 167 102; 169 374; 172 64; 175 77; 
 179 243; 181 100; 191 1000; 192 320; 197 96; 
 202 83; 207 208; 214 50; 215 56; 217 200; 
 218 85; 220 58; 229 110; 236 56; 241 75; 
 242 54; 243 210; 244 146; 246 56; 251 67; 
 252 114; 267 81; 270 91; 275 62; 281 102; 
 319 123; 321 85; 323 62; 333 87; 353 46; 
 357 106; 361 318; 362 133; 363 108; 386 56; 
 393 48; 400 42; 407 77; 431 71; 439 52; 
 443 46; 457 46; 464 69; 469 79; 488 56; 
 506 71; 507 48; 509 71; 521 52; 523 48; 
 530 64; 550 46; 581 50; 587 50; 597 46; 

Name: M000000_A282004-101-xxx_NA_969470,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 969470,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A282004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A282004-101-xxx_
Synon: MST SEL MASS: 373|447|361|217|345
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c2381021-0fa4-440d-abb9-c98bec885418.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2480
Num Peaks: 31
 71 350; 77 300; 79 900; 85 300; 100 200; 
 103 650; 117 300; 129 550; 131 300; 133 500; 
 169 300; 191 300; 202 200; 204 500; 205 150; 
 207 300; 217 850; 218 200; 221 200; 243 200; 
 257 200; 271 200; 285 200; 331 200; 345 250; 
 361 650; 362 200; 373 1000; 374 450; 375 200; 
 447 200; 

Name: M000319_A282006-101-xxx_NA_966147,44_TRUE_MDN35_FAME_Indol-3-yl-glucoside, beta- (5TMS)
Synon: MST N: Indol-3-yl-glucoside, beta- (5TMS)
Synon: RI: 966147,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A282006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A282006-101-xxx_
Synon: MST SEL MASS: 277|205|450|217|361
Synon: METB: M000319_DL-_correct
Synon: METB N: 3-(b-D-Glucosido)indole
Synon: METB N: 3-(beta-D-Glucosido)indole
Synon: METB N: 3-Indoleacetic acid
Synon: METB N: Indican
Synon: METB N: Indol-3-yl-beta-D-glucoside
Synon: METB N: Indol-3-yl-glucoside, beta-D-
Synon: METB N: Indoxyl beta-D-glucoside
Synon: METB N: Indoxyl-beta-D-glucoside
Synon: METB CAS: 487-60-5
Synon: METB KEGG: C08481
Synon: METB MAPMAN: Indoxyl-beta-D-glucoside
Synon: METB InChI: InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2
Synon: METB InChIKey: XVARCVCWNFACQC-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Glucoside)
Synon: METB: M000319_NA_rare
Synon: METB N: 3-(b-D-Glucosido)indole
Synon: METB N: 3-(beta-D-Glucosido)indole
Synon: METB N: 3-Indoleacetic acid
Synon: METB N: Indican
Synon: METB N: Indol-3-yl-beta-D-glucoside
Synon: METB N: Indol-3-yl-glucoside, beta-D-
Synon: METB N: Indoxyl beta-D-glucoside
Synon: METB N: Indoxyl-beta-D-glucoside
Synon: METB KEGG: C08481
Synon: METB MAPMAN: Indoxyl-beta-D-glucoside
Synon: METB InChI: InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14+/m1/s1
Synon: METB InChIKey: XVARCVCWNFACQC-RGDJUOJXSA-N
Synon: METB CLASS: Sugar (Glucoside)
Synon: METB: M000319_beta-D-_preferred
Synon: METB N: 3-(b-D-Glucosido)indole
Synon: METB N: 3-(beta-D-Glucosido)indole
Synon: METB N: 3-Indoleacetic acid
Synon: METB N: Indican
Synon: METB N: Indol-3-yl-beta-D-glucoside
Synon: METB N: Indol-3-yl-glucoside, beta-D-
Synon: METB N: Indoxyl beta-D-glucoside
Synon: METB N: Indoxyl-beta-D-glucoside
Synon: METB KEGG: C08481
Synon: METB MAPMAN: Indoxyl-beta-D-glucoside
Synon: METB InChI: InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14?/m1/s1
Synon: METB InChIKey: XVARCVCWNFACQC-RQICVUQASA-N
Synon: METB CLASS: Sugar (Glucoside)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c02090a5-cdb4-4e09-9265-fddc235ab4be.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C29H57NO6Si5
MW: 656,194
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2481
Num Peaks: 263
 70 8; 76 20; 77 24; 78 6; 81 28; 
 82 3; 83 10; 84 4; 85 10; 86 4; 
 87 10; 88 4; 89 30; 90 4; 91 7; 
 93 5; 95 6; 97 5; 99 12; 100 3; 
 101 29; 103 222; 104 26; 105 21; 106 3; 
 107 3; 109 16; 111 10; 112 4; 113 14; 
 114 4; 115 18; 116 14; 117 84; 118 11; 
 119 21; 120 5; 121 3; 122 1; 125 3; 
 126 2; 127 12; 129 239; 130 46; 131 66; 
 132 20; 133 94; 134 25; 135 12; 136 3; 
 138 1; 139 8; 140 2; 141 8; 142 8; 
 143 38; 144 11; 145 15; 146 8; 150 7; 
 151 6; 152 2; 153 10; 154 4; 155 32; 
 156 9; 157 43; 158 10; 159 9; 160 12; 
 161 7; 162 9; 163 21; 164 5; 165 2; 
 166 2; 167 4; 169 174; 170 25; 171 18; 
 172 9; 173 7; 174 11; 175 11; 176 6; 
 177 7; 178 2; 179 2; 180 3; 181 4; 
 182 3; 183 12; 184 5; 185 3; 186 6; 
 187 5; 188 10; 189 32; 190 21; 191 69; 
 192 13; 193 7; 194 3; 199 4; 200 4; 
 201 10; 202 43; 203 26; 204 190; 205 1000; 
 206 178; 207 48; 208 9; 209 2; 210 3; 
 211 2; 213 2; 214 2; 215 7; 217 328; 
 218 79; 219 39; 220 7; 221 13; 222 4; 
 223 2; 224 3; 225 1; 227 5; 228 4; 
 229 26; 230 14; 231 24; 232 31; 233 13; 
 234 6; 235 2; 238 1; 239 2; 240 1; 
 241 10; 242 6; 243 100; 244 22; 245 25; 
 246 12; 247 8; 248 4; 249 2; 255 4; 
 256 3; 257 13; 258 4; 259 14; 260 5; 
 261 3; 262 5; 263 3; 264 2; 265 2; 
 267 10; 268 5; 271 76; 272 19; 273 8; 
 274 3; 275 3; 276 22; 277 720; 278 188; 
 279 79; 280 15; 281 3; 287 1; 288 2; 
 289 2; 290 10; 291 7; 292 5; 293 2; 
 296 5; 297 2; 303 3; 304 6; 305 14; 
 306 7; 307 3; 308 1; 309 1; 312 2; 
 314 1; 316 3; 317 6; 318 6; 319 23; 
 320 8; 321 3; 322 1; 323 1; 331 18; 
 332 11; 333 5; 334 2; 335 1; 339 1; 
 341 4; 343 1; 344 2; 345 11; 346 5; 
 347 3; 348 1; 349 4; 350 3; 351 2; 
 352 1; 359 1; 361 195; 362 63; 363 30; 
 364 9; 365 2; 370 1; 371 4; 378 1; 
 379 1; 382 1; 383 2; 384 10; 385 4; 
 386 3; 387 2; 392 1; 393 1; 394 1; 
 402 1; 404 1; 406 3; 407 1; 408 3; 
 417 2; 418 3; 419 1; 420 1; 422 1; 
 424 1; 430 1; 435 1; 436 1; 450 39; 
 451 17; 452 9; 453 3; 454 1; 458 13; 
 459 5; 460 6; 461 2; 462 1; 532 1; 
 550 2; 551 1; 565 1; 

Name: M000000_A282009-101-xxx_NA_971608,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 971608,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A282009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A282009-101-xxx_
Synon: MST SEL MASS: 355|370|450|217|204
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/acd87b39-8553-4987-8ebb-2692f86f041e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2482
Num Peaks: 40
 79 355; 103 645; 117 296; 129 592; 131 178; 
 133 296; 155 118; 157 118; 169 414; 189 118; 
 191 296; 204 763; 205 237; 207 118; 217 1000; 
 218 237; 219 118; 231 59; 232 118; 233 59; 
 243 296; 267 59; 271 237; 283 118; 297 118; 
 319 118; 325 355; 326 118; 331 178; 355 592; 
 356 178; 357 118; 361 941; 362 237; 363 118; 
 370 178; 398 118; 399 59; 450 237; 451 118; 

Name: M000877_A282010-101-xxx_NA_974662,44_PRED_MDN35_FAME_Protopine (1TMS)
Synon: MST N: Protopine (1TMS)
Synon: RI: 974662,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A282010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A282010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000877_NA_correct
Synon: METB N: 4,6,7,14-Tetrahydro-5-methyl-bis(1,3)benzodioxolo(4,5-c-5',6'-g)azecin-13(5H)-one
Synon: METB N: 7-methyl-2,3:9,10-bis[methylenebis(oxy)]-7,13a-secoberbin-13a-one
Synon: METB N: 7-methyl-6,8,9,16-tetrahydrobis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-15(7H)-one
Synon: METB N: Corydinine
Synon: METB N: Fumarine
Synon: METB N: Macleyine
Synon: METB N: protopine
Synon: METB N: Protopine
Synon: METB KEGG: C05189
Synon: METB InChI: InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3
Synon: METB InChIKey: GPTFURBXHJWNHR-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4f7f7114-03cf-49ad-92d0-ff90ca31b512.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H26NO5Si
MW: 424,543
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2483
Num Peaks: 230
 70 9; 71 14; 72 24; 76 642; 77 580; 
 78 104; 79 99; 80 9; 82 24; 83 42; 
 85 24; 86 28; 87 104; 88 434; 89 788; 
 90 104; 91 297; 92 61; 93 14; 94 9; 
 95 24; 98 24; 99 61; 100 38; 101 57; 
 102 245; 103 316; 104 137; 105 19; 106 9; 
 107 5; 110 14; 111 52; 113 57; 114 19; 
 115 245; 116 108; 117 104; 118 170; 119 108; 
 120 5; 121 33; 125 14; 126 61; 127 104; 
 128 28; 129 19; 130 113; 131 99; 132 71; 
 133 24; 135 66; 136 5; 137 19; 139 241; 
 145 47; 146 113; 150 160; 151 236; 152 264; 
 153 75; 154 33; 155 5; 156 5; 158 28; 
 159 118; 160 189; 161 66; 162 250; 163 675; 
 164 335; 165 802; 166 118; 167 75; 168 5; 
 169 33; 173 24; 174 90; 175 198; 176 651; 
 177 1000; 178 363; 179 75; 180 9; 181 33; 
 185 71; 186 42; 187 47; 188 920; 189 722; 
 190 283; 191 90; 192 24; 193 170; 200 5; 
 201 5; 202 80; 203 42; 204 75; 205 297; 
 206 335; 207 123; 209 75; 211 9; 215 42; 
 217 61; 219 9; 220 42; 221 137; 222 14; 
 223 160; 226 19; 232 38; 233 24; 234 19; 
 235 203; 236 179; 237 57; 238 24; 239 9; 
 240 24; 245 5; 246 57; 247 57; 248 33; 
 249 94; 250 42; 251 142; 252 24; 253 24; 
 259 5; 260 5; 261 38; 262 113; 263 38; 
 264 71; 266 99; 274 66; 275 71; 276 557; 
 277 94; 278 137; 279 212; 280 57; 281 28; 
 289 19; 290 28; 291 9; 292 47; 293 14; 
 300 5; 304 151; 305 28; 306 24; 307 33; 
 308 19; 309 61; 312 9; 313 9; 314 9; 
 315 9; 318 5; 319 5; 320 288; 321 160; 
 322 24; 323 33; 324 61; 325 5; 334 19; 
 335 38; 336 358; 337 90; 343 14; 345 9; 
 352 9; 353 19; 357 5; 361 9; 363 9; 
 367 259; 368 9; 370 5; 381 5; 387 5; 
 388 5; 394 61; 395 14; 396 14; 397 19; 
 400 5; 405 5; 410 217; 411 19; 412 5; 
 424 160; 425 406; 426 108; 427 38; 430 5; 
 437 19; 439 5; 463 9; 471 14; 473 14; 
 475 5; 478 19; 482 9; 483 5; 484 14; 
 494 5; 497 9; 500 5; 513 14; 515 5; 
 528 5; 529 14; 530 9; 536 5; 538 5; 
 540 9; 544 5; 547 19; 549 38; 551 9; 
 557 9; 569 24; 586 9; 591 5; 592 19; 

Name: M000000_A282014-101-xxx_NA_970986,25_PRED_MDN35_FAME_Thymidine-5'-monophosphoric-acid_3TMS
Synon: MST N: Thymidine-5'-monophosphoric-acid_3TMS
Synon: RI: 970986,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A282014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A282014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3c1c7cec-00ab-48f1-9511-a9b8c7bdd0ff.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2484
Num Peaks: 168
 70 7; 71 6; 76 7; 77 9; 78 3; 
 79 6; 81 1000; 82 90; 83 21; 84 6; 
 85 7; 86 2; 87 3; 88 1; 89 3; 
 90 1; 91 3; 92 1; 93 3; 94 3; 
 95 2; 96 6; 97 4; 98 3; 99 8; 
 100 5; 101 19; 102 2; 103 14; 104 2; 
 105 2; 106 2; 107 2; 108 2; 109 5; 
 110 8; 111 6; 112 2; 113 14; 114 2; 
 115 8; 116 3; 117 6; 118 1; 119 5; 
 120 1; 121 4; 122 2; 123 2; 124 1; 
 125 2; 126 38; 127 14; 128 1; 129 44; 
 130 5; 131 7; 133 45; 134 6; 135 18; 
 136 4; 137 7; 138 2; 139 2; 140 1; 
 141 2; 142 2; 143 7; 144 1; 145 3; 
 150 1; 151 5; 152 2; 153 4; 154 2; 
 155 31; 156 4; 157 5; 162 6; 163 2; 
 164 2; 165 2; 166 1; 167 3; 168 1; 
 169 16; 170 27; 171 14; 172 3; 173 1; 
 177 1; 179 3; 180 1; 181 10; 182 3; 
 183 18; 184 2; 185 1; 189 2; 191 4; 
 192 1; 193 7; 194 1; 195 11; 196 2; 
 197 7; 198 6; 199 3; 200 1; 205 3; 
 206 1; 207 20; 208 4; 209 5; 210 1; 
 211 125; 212 17; 213 13; 214 1; 215 1; 
 221 3; 223 1; 225 15; 226 1; 227 66; 
 228 9; 229 5; 237 1; 238 1; 241 4; 
 243 19; 244 3; 245 2; 253 16; 254 5; 
 255 3; 256 1; 267 1; 269 2; 270 1; 
 279 1; 281 4; 282 1; 283 2; 285 7; 
 286 1; 287 1; 295 1; 297 1; 299 27; 
 300 6; 301 4; 307 4; 308 1; 309 1; 
 314 1; 315 9; 316 2; 317 5; 318 1; 
 323 51; 324 11; 325 7; 326 1; 357 1; 
 369 1; 397 1; 538 1; 

Name: M000663_A283001-101-xxx_NA_979758,88_TRUE_MDN35_FAME_Squalene, all-trans-
Synon: MST N: Squalene, all-trans-
Synon: RI: 979758,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A283001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A283001-101-xxx_
Synon: MST SEL MASS: 69|81|95|121|149
Synon: METB: M000663_all-E-_preferred
Synon: METB N: (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
Synon: METB N: (all-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene
Synon: METB N: 2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene
Synon: METB N: 2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene
Synon: METB N: Spinacene
Synon: METB N: Squalen
Synon: METB N: squalene
Synon: METB N: Squalene
Synon: METB N: SQUALENE
Synon: METB N: Squalene, all-trans-
Synon: METB N: Supraene
Synon: METB N: Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (all-E)-2,6,10,14,18,22-
Synon: METB N: Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, 2,6,10,14,18,22-
Synon: METB N: trans-Squalene
Synon: METB CAS: 111-02-4
Synon: METB KEGG: C00751
Synon: METB MAPMAN: Squalen
Synon: METB InChI: InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
Synon: METB InChIKey: YYGNTYWPHWGJRM-AAJYLUCBSA-N
Synon: METB CLASS: Terpenoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3704365a-1dab-4aaa-a0d0-cae7a96723ac.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C30H50
MW: 410,719
CAS#: 111-02-4
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2485
Num Peaks: 83
 70 94; 71 19; 77 54; 78 12; 79 120; 
 80 48; 81 1000; 82 101; 83 41; 85 5; 
 87 3; 91 120; 92 49; 93 252; 94 96; 
 95 364; 96 36; 97 29; 103 8; 105 71; 
 106 21; 107 159; 108 42; 109 142; 110 15; 
 111 16; 115 7; 117 11; 118 5; 119 66; 
 120 21; 121 212; 122 49; 123 129; 124 14; 
 125 5; 131 6; 132 4; 133 42; 134 31; 
 135 95; 136 157; 137 149; 138 15; 145 11; 
 146 3; 150 17; 151 5; 159 8; 161 31; 
 162 12; 163 23; 164 3; 173 9; 174 5; 
 175 27; 176 10; 177 15; 178 3; 187 5; 
 189 20; 190 6; 191 21; 192 16; 201 4; 
 203 19; 204 6; 205 7; 215 3; 217 8; 
 218 4; 229 3; 231 12; 233 1; 257 3; 
 259 5; 260 4; 273 4; 299 3; 341 8; 
 342 3; 367 4; 410 3; 

Name: M000000_A283002-101-xxx_NA_970577,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 970577,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A283002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A283002-101-xxx_
Synon: MST SEL MASS: 292|539|204|361|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/40e1932e-e6be-4b9d-80e8-c3453a4c82b9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2486
Num Peaks: 90
 70 136; 71 500; 72 52; 76 40; 77 105; 
 78 28; 79 74; 82 12; 83 142; 84 43; 
 85 151; 86 46; 87 25; 88 22; 96 22; 
 97 80; 98 34; 102 59; 103 188; 105 40; 
 108 19; 111 28; 115 22; 116 12; 118 12; 
 119 19; 124 15; 127 46; 129 117; 131 37; 
 133 15; 142 15; 143 59; 160 22; 161 22; 
 163 12; 169 71; 171 12; 189 102; 190 15; 
 191 80; 192 19; 201 22; 203 25; 204 1000; 
 205 284; 206 90; 208 19; 215 22; 217 312; 
 218 99; 219 74; 221 46; 222 15; 229 22; 
 243 46; 262 22; 263 15; 267 15; 272 12; 
 282 12; 283 15; 291 12; 292 145; 293 59; 
 294 12; 307 12; 313 19; 319 25; 320 12; 
 329 12; 359 62; 360 25; 361 151; 362 49; 
 363 19; 369 22; 436 12; 437 12; 451 19; 
 459 19; 463 19; 476 22; 477 22; 493 12; 
 494 15; 533 15; 539 43; 540 34; 541 15; 

Name: M000000_A283003-101-xxx_NA_971612,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 971612,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A283003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A283003-101-xxx_
Synon: MST SEL MASS: 315|387|357|299|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/80e6bcab-4e32-4c99-90d3-302fc476ac5c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2487
Num Peaks: 40
 84 208; 90 79; 103 901; 153 119; 166 188; 
 172 168; 193 168; 198 129; 211 267; 217 337; 
 219 129; 227 158; 259 238; 267 99; 299 762; 
 300 208; 301 158; 305 79; 311 89; 315 1000; 
 316 327; 317 99; 331 307; 332 119; 340 79; 
 343 89; 344 158; 356 89; 357 356; 359 119; 
 368 99; 372 109; 373 119; 386 178; 387 822; 
 388 188; 389 109; 407 89; 415 99; 483 89; 

Name: M000000_A283005-101-xxx_NA_972916,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 972916,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A283005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A283005-101-xxx_
Synon: MST SEL MASS: 355|370|450|217|204
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e02ca0d3-6c86-4793-800c-fdfc5ebc41f8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2488
Num Peaks: 27
 71 176; 100 114; 103 434; 117 171; 129 425; 
 133 228; 169 328; 189 104; 191 209; 204 807; 
 205 201; 209 124; 217 1000; 219 114; 229 76; 
 243 252; 271 238; 283 100; 305 90; 319 90; 
 355 543; 356 138; 361 772; 362 195; 363 128; 
 370 162; 450 176; 

Name: M000707_A283009-101-xxx_NA_978390,75_TRUE_MDN35_FAME_Pentacosanoic acid methyl ester
Synon: MST N: Pentacosanoic acid methyl ester
Synon: RI: 978390,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A283009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A283009-101-xxx_
Synon: MST SEL MASS: 396|353|74|87|143
Synon: METB: M000707_n-_preferred
Synon: METB N: pentacosanoic acid methyl ester
Synon: METB N: Pentacosanoic acid methyl ester
Synon: METB N: Pentacosanoic acid methyl ester, n-
Synon: METB InChI: InChI=1S/C26H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28-2/h3-25H2,1-2H3
Synon: METB InChIKey: WOPKHAQDUMDJIY-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a54064e3-ac5b-482d-bd24-6596fcd48d2e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H52O2
MW: 396,691
CAS#: 55373-89-2
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2489
Num Peaks: 165
 70 46; 71 193; 72 10; 76 23; 77 7; 
 78 3; 79 21; 80 6; 81 57; 82 23; 
 83 165; 84 49; 85 70; 86 6; 87 1000; 
 88 68; 89 6; 91 3; 92 1; 93 16; 
 94 5; 95 45; 96 18; 97 128; 98 40; 
 99 17; 100 4; 101 98; 102 11; 103 2; 
 105 1; 107 12; 108 3; 109 15; 110 7; 
 111 44; 112 9; 113 8; 114 2; 115 29; 
 116 15; 117 1; 118 0; 119 1; 120 0; 
 121 15; 122 2; 123 10; 124 3; 125 20; 
 126 3; 127 4; 128 1; 129 64; 130 18; 
 131 2; 133 1; 135 11; 136 2; 137 5; 
 138 2; 139 7; 140 2; 141 2; 143 192; 
 144 14; 145 2; 150 1; 151 2; 152 1; 
 153 5; 154 1; 156 0; 157 16; 158 4; 
 159 0; 162 0; 163 3; 164 1; 165 1; 
 166 1; 167 3; 169 1; 171 10; 172 4; 
 175 0; 177 2; 178 0; 179 0; 181 1; 
 183 0; 185 23; 186 7; 187 1; 195 1; 
 196 0; 199 30; 200 6; 201 1; 204 0; 
 205 1; 207 1; 210 0; 213 9; 214 2; 
 215 0; 223 0; 227 7; 228 2; 230 0; 
 232 0; 233 0; 241 14; 242 4; 252 0; 
 254 0; 255 12; 256 3; 269 4; 270 1; 
 274 0; 279 0; 283 4; 284 2; 297 12; 
 298 3; 302 0; 310 0; 311 7; 312 2; 
 313 0; 315 0; 325 2; 332 0; 333 0; 
 334 0; 339 3; 342 0; 344 0; 347 0; 
 351 0; 352 1; 353 13; 354 5; 355 1; 
 360 0; 365 2; 366 1; 367 3; 383 0; 
 395 2; 396 16; 397 11; 398 2; 400 0; 
 402 0; 404 0; 423 0; 482 0; 489 0; 
 517 0; 542 0; 544 0; 563 0; 589 0; 

Name: M000789_A283010-101-xxx_NA_870156,12_PRED_MDN35_FAME_Cellobiitol (9TMS)
Synon: MST N: Cellobiitol (9TMS)
Synon: RI: 870156,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A283010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A283010-101-xxx_
Synon: MST SEL MASS: 204|361|345|525|305
Synon: METB: M000789_L-_rare
Synon: METB N: 1-beta-D-Glucosyl-4-D-glucitol
Synon: METB N: 4-O-beta-D-Glucopyranosyl-D-glucitol
Synon: METB N: Cellobiitol
Synon: METB KEGG: C00185
Synon: METB InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m1/s1
Synon: METB InChIKey: VQHSOMBJVWLPSR-OFRVBGLWSA-N
Synon: METB CLASS: Conjugate (Hexosyl, Hexitol)
Synon: METB: M000789_2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R_preferred
Synon: METB N: 1-beta-D-Glucosyl-4-D-glucitol
Synon: METB N: 4-O-beta-D-Glucopyranosyl-D-glucitol
Synon: METB N: Cellobiitol
Synon: METB CAS: 535-94-4
Synon: METB KEGG: C00185
Synon: METB InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
Synon: METB InChIKey: VQHSOMBJVWLPSR-WELRSGGNSA-N
Synon: METB CLASS: Conjugate (Hexosyl, Hexitol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fa3cc903-10c7-41a2-8abe-f1b2f697764a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C39H96O11Si9
MW: 993,943
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2490
Num Peaks: 195
 103 368; 104 32; 105 14; 109 6; 113 11; 
 114 2; 117 260; 118 24; 119 14; 120 1; 
 123 1; 126 1; 127 7; 128 3; 129 210; 
 130 27; 131 46; 132 8; 133 79; 134 12; 
 135 8; 136 1; 137 1; 139 4; 140 2; 
 141 9; 142 10; 143 65; 144 9; 145 15; 
 146 3; 150 8; 151 5; 152 1; 153 7; 
 154 2; 155 32; 156 6; 157 37; 158 5; 
 159 8; 160 2; 161 8; 162 1; 163 14; 
 164 3; 165 2; 166 1; 167 7; 168 2; 
 169 100; 170 17; 171 11; 172 2; 173 10; 
 174 3; 175 13; 176 3; 177 9; 178 2; 
 179 2; 180 1; 181 3; 182 1; 183 40; 
 184 7; 185 5; 186 1; 187 4; 188 1; 
 189 71; 190 19; 191 169; 192 31; 193 15; 
 194 2; 195 2; 197 2; 199 3; 200 1; 
 201 4; 202 2; 203 18; 204 1000; 205 362; 
 206 113; 207 30; 208 5; 215 8; 216 4; 
 217 462; 218 107; 219 46; 220 8; 221 20; 
 222 4; 223 3; 227 3; 228 1; 229 19; 
 230 13; 231 94; 232 22; 233 25; 234 6; 
 235 3; 236 1; 237 1; 239 4; 240 1; 
 241 7; 242 6; 243 64; 244 18; 245 17; 
 246 5; 247 8; 248 2; 249 2; 250 1; 
 251 1; 253 1; 254 1; 255 36; 256 10; 
 257 18; 258 5; 259 21; 260 6; 261 3; 
 262 2; 263 3; 265 8; 266 2; 267 2; 
 269 2; 270 2; 271 61; 272 16; 273 19; 
 274 5; 275 4; 277 6; 278 5; 279 2; 
 289 2; 291 15; 292 5; 293 4; 303 2; 
 304 3; 305 34; 306 15; 307 26; 308 8; 
 309 4; 317 7; 318 5; 319 55; 320 19; 
 321 10; 322 3; 329 2; 330 2; 331 34; 
 332 18; 333 10; 334 3; 335 2; 344 3; 
 345 110; 346 41; 347 21; 348 6; 349 2; 
 359 4; 360 8; 361 303; 362 101; 363 49; 
 364 11; 365 3; 409 2; 419 8; 420 4; 
 421 9; 422 4; 423 2; 435 7; 436 3; 
 450 4; 451 40; 452 20; 453 11; 454 3; 

Name: M000296_A283011-101-xxx_NA_925312,81_PRED_MDN35_FAME_Gentiobiose (1MEOX) (8TMS) MP
Synon: MST N: Gentiobiose (1MEOX) (8TMS) MP
Synon: RI: 925312,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A283011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A283011-101-xxx_
Synon: MST SEL MASS: 160|480|390|204|361
Synon: METB: M000296_D-_preferred
Synon: METB N: 1-beta-D-glucopyranosyl-6-D-glucose
Synon: METB N: 6-O-beta-D-Glucopyranosyl-beta-D-Glucose
Synon: METB N: 6-O-beta-D-glucopyranosyl-D-glucopyranose
Synon: METB N: 6-O-beta-D-glucopyranosyl-D-glucose
Synon: METB N: 6-O-beta-D-Glucopyranosyl-D-glucose
Synon: METB N: amygdalose
Synon: METB N: beta-D-Glc-(1->6)-D-Glc
Synon: METB N: beta-D-Glcp-(1->6)-D-Glcp
Synon: METB N: beta-D-Glcp-1,6-D-Glc
Synon: METB N: beta-D-glucopyranosyl-(1->6)-D-glucopyranose
Synon: METB N: beta-D-glucosyl-(1->6)-D-glucose
Synon: METB N: beta-Gentiobiose
Synon: METB N: D-Gentiobiose
Synon: METB N: D-Glc(beta1->6)D-Glc
Synon: METB N: Gentiobiose
Synon: METB N: gentobiose
Synon: METB N: PURGE TRAP G, TEKMAR 3000
Synon: METB CAS: 554-91-6
Synon: METB KEGG: C00252
Synon: METB MAPMAN: beta-Gentiobiose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1
Synon: METB InChIKey: DLRVVLDZNNYCBX-CQUJWQHSSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000296_DL-_correct
Synon: METB N: 1-beta-D-glucopyranosyl-6-D-glucose
Synon: METB N: 6-O-beta-D-Glucopyranosyl-beta-D-Glucose
Synon: METB N: 6-O-beta-D-glucopyranosyl-D-glucopyranose
Synon: METB N: 6-O-beta-D-glucopyranosyl-D-glucose
Synon: METB N: 6-O-beta-D-Glucopyranosyl-D-glucose
Synon: METB N: amygdalose
Synon: METB N: beta-D-Glc-(1->6)-D-Glc
Synon: METB N: beta-D-Glcp-(1->6)-D-Glcp
Synon: METB N: beta-D-Glcp-1,6-D-Glc
Synon: METB N: beta-D-glucopyranosyl-(1->6)-D-glucopyranose
Synon: METB N: beta-D-glucosyl-(1->6)-D-glucose
Synon: METB N: beta-Gentiobiose
Synon: METB N: D-Gentiobiose
Synon: METB N: D-Glc(beta1->6)D-Glc
Synon: METB N: Gentiobiose
Synon: METB N: gentobiose
Synon: METB N: PURGE TRAP G, TEKMAR 3000
Synon: METB MAPMAN: beta-Gentiobiose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2
Synon: METB InChIKey: AYRXSINWFIIFAE-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fdb40f84-b418-48be-9d21-2a56ad3944dc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2491
Num Peaks: 212
 70 91; 71 102; 76 47; 77 41; 79 24; 
 81 45; 82 29; 83 41; 84 35; 85 39; 
 86 15; 87 20; 88 15; 89 142; 90 17; 
 91 24; 97 26; 98 13; 99 23; 100 51; 
 101 107; 102 52; 103 428; 104 79; 105 85; 
 106 15; 109 24; 110 17; 111 22; 113 57; 
 114 27; 115 35; 116 66; 117 210; 118 30; 
 119 30; 127 21; 128 25; 129 344; 130 67; 
 131 85; 133 198; 134 36; 135 26; 139 14; 
 140 17; 141 21; 142 25; 143 67; 144 16; 
 145 30; 146 18; 150 59; 151 19; 153 18; 
 154 17; 155 52; 156 23; 157 63; 158 22; 
 160 289; 161 151; 162 40; 163 42; 164 18; 
 165 17; 167 118; 168 29; 169 194; 170 37; 
 171 25; 172 18; 173 28; 174 16; 175 20; 
 176 14; 177 23; 180 11; 181 15; 183 19; 
 185 14; 186 14; 187 14; 188 17; 189 116; 
 190 36; 191 149; 192 32; 193 24; 194 15; 
 197 12; 199 17; 200 14; 201 22; 204 1000; 
 205 269; 206 110; 207 32; 208 17; 209 14; 
 210 12; 211 16; 212 12; 213 11; 214 15; 
 215 22; 216 23; 217 438; 218 109; 219 57; 
 220 20; 221 36; 222 18; 223 19; 227 15; 
 228 15; 229 35; 230 19; 231 51; 232 19; 
 233 35; 234 17; 235 26; 241 15; 242 13; 
 243 104; 244 28; 245 35; 246 25; 247 22; 
 248 10; 249 13; 255 13; 256 15; 257 16; 
 259 27; 260 13; 261 13; 262 17; 263 14; 
 265 13; 268 15; 269 15; 270 15; 271 97; 
 272 25; 273 28; 274 19; 275 19; 276 11; 
 277 18; 278 14; 279 25; 287 13; 291 31; 
 292 15; 293 13; 294 12; 300 19; 302 9; 
 303 14; 304 14; 305 44; 306 18; 307 33; 
 308 13; 309 9; 316 15; 317 15; 318 13; 
 319 55; 320 21; 321 19; 322 8; 331 37; 
 332 27; 333 16; 334 12; 335 12; 345 15; 
 346 10; 347 10; 349 11; 355 11; 356 13; 
 357 12; 359 12; 361 566; 362 211; 363 110; 
 364 42; 365 20; 366 14; 376 13; 377 21; 
 378 17; 379 14; 390 28; 391 13; 392 12; 
 393 15; 435 14; 448 12; 450 13; 451 15; 
 452 13; 453 12; 480 38; 481 20; 482 15; 
 483 14; 539 9; 

Name: M001107_A283012-101-xxx_NA_985025,06_TRUE_MDN35_FAME_Prostaglandin E1, 6-oxo- (1MEOX) (4TMS) MP
Synon: MST N: Prostaglandin E1, 6-oxo- (1MEOX) (4TMS) MP
Synon: RI: 985025,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A283012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A283012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001107_NA_correct
Synon: METB N: (13E,15S)-11alpha,15-dihydroxy-6,9-dioxoprost-13-en-1-oic acid
Synon: METB N: 6-Keto-PGE1
Synon: METB N: 6-Ketoprostaglandin E1
Synon: METB N: 6-Keto-prostaglandin E1
Synon: METB N: 6-Oxo-PGE1
Synon: METB N: 6-oxo-prostaglandin E1
Synon: METB N: 6-Oxoprostaglandin E1
Synon: METB N: Prostaglandin E1, 6-oxo
Synon: METB KEGG: C05962
Synon: METB InChI: InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+/m0/s1
Synon: METB InChIKey: ROUDCKODIMKLNO-CTBSXBMHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/63f3881c-27b8-4319-8a40-36e6f3008a19.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2492
Num Peaks: 482
 70 79; 71 241; 72 182; 76 294; 77 435; 
 78 129; 79 489; 80 214; 81 331; 82 231; 
 83 228; 84 76; 85 83; 86 51; 87 145; 
 88 29; 89 1000; 90 112; 91 480; 92 126; 
 93 317; 94 170; 95 196; 96 153; 97 62; 
 98 63; 99 185; 100 78; 101 256; 102 62; 
 103 374; 104 123; 105 185; 106 203; 107 170; 
 108 100; 109 79; 110 248; 111 70; 112 36; 
 113 58; 114 57; 115 112; 116 122; 117 239; 
 118 230; 119 146; 120 147; 121 98; 122 64; 
 123 38; 124 40; 125 24; 126 68; 127 53; 
 128 74; 129 325; 130 269; 131 199; 132 181; 
 133 825; 134 207; 135 113; 136 57; 137 30; 
 138 21; 139 27; 140 33; 141 61; 142 161; 
 143 152; 144 196; 145 142; 146 109; 150 57; 
 151 127; 152 49; 153 40; 154 41; 155 83; 
 156 71; 157 106; 158 114; 159 92; 160 160; 
 161 80; 162 213; 163 61; 164 38; 165 33; 
 166 45; 167 284; 168 115; 169 88; 170 64; 
 171 71; 172 54; 173 261; 174 112; 175 78; 
 176 53; 177 38; 178 54; 179 36; 180 43; 
 181 50; 182 54; 183 56; 184 158; 185 70; 
 186 64; 187 47; 188 58; 189 21; 190 35; 
 191 35; 192 37; 193 31; 194 96; 195 48; 
 196 36; 197 35; 198 50; 199 122; 200 131; 
 201 76; 202 53; 203 30; 204 41; 205 25; 
 206 43; 207 34; 208 41; 209 30; 210 25; 
 211 25; 212 26; 213 30; 214 33; 215 26; 
 216 27; 217 30; 218 102; 219 48; 220 84; 
 221 45; 222 29; 223 50; 224 29; 225 115; 
 226 34; 227 29; 228 19; 229 14; 230 30; 
 231 131; 232 62; 233 32; 234 42; 235 23; 
 236 34; 237 24; 238 41; 239 41; 240 21; 
 241 39; 242 16; 243 46; 244 19; 245 24; 
 246 18; 247 17; 248 27; 249 18; 250 31; 
 251 20; 252 123; 253 35; 254 22; 255 25; 
 256 13; 257 11; 258 24; 259 29; 260 16; 
 261 14; 262 10; 263 7; 264 21; 265 18; 
 266 19; 267 17; 268 13; 269 10; 270 9; 
 271 7; 272 16; 273 17; 274 19; 275 16; 
 276 43; 277 49; 278 31; 279 14; 280 10; 
 281 13; 282 30; 283 15; 284 8; 285 7; 
 286 9; 287 12; 288 10; 289 10; 290 59; 
 291 29; 292 18; 293 8; 294 13; 295 9; 
 296 12; 297 9; 298 5; 299 7; 300 7; 
 301 6; 302 7; 303 14; 304 12; 305 11; 
 306 22; 307 22; 308 91; 309 48; 310 18; 
 311 10; 312 6; 313 11; 314 7; 315 6; 
 316 5; 317 15; 318 8; 319 6; 320 4; 
 321 10; 322 11; 323 5; 324 6; 325 4; 
 326 7; 327 8; 328 7; 329 16; 330 9; 
 331 15; 332 7; 333 8; 334 4; 335 7; 
 336 5; 337 2; 338 4; 339 3; 340 4; 
 341 6; 342 4; 343 6; 344 4; 345 8; 
 346 8; 347 9; 348 45; 349 22; 350 10; 
 351 5; 352 4; 353 11; 354 6; 355 5; 
 356 3; 357 4; 358 3; 359 5; 360 4; 
 361 5; 362 3; 363 6; 364 8; 365 6; 
 366 28; 367 23; 368 13; 369 5; 370 4; 
 371 7; 372 4; 373 8; 374 6; 375 5; 
 376 4; 377 6; 378 5; 379 6; 380 5; 
 381 6; 382 8; 383 5; 384 8; 385 8; 
 386 4; 387 4; 388 2; 389 3; 390 3; 
 391 6; 392 5; 393 6; 394 4; 395 4; 
 396 7; 397 5; 398 34; 399 38; 400 34; 
 401 29; 402 17; 403 9; 404 7; 405 7; 
 406 6; 407 10; 408 6; 409 3; 410 2; 
 411 2; 412 1; 413 2; 414 1; 415 2; 
 416 2; 417 6; 418 9; 419 29; 420 23; 
 421 16; 422 10; 423 7; 424 4; 425 16; 
 426 12; 427 5; 428 1; 429 2; 430 10; 
 431 87; 432 52; 433 22; 434 6; 435 6; 
 436 8; 437 9; 438 40; 439 29; 440 12; 
 441 5; 442 2; 443 1; 444 1; 445 1; 
 446 1; 447 2; 448 4; 449 22; 450 64; 
 451 45; 452 20; 453 10; 454 3; 455 2; 
 456 1; 457 1; 458 1; 459 0; 460 1; 
 461 3; 462 5; 463 5; 464 1; 466 2; 
 467 3; 468 2; 469 4; 470 2; 472 1; 
 473 3; 474 7; 475 8; 476 7; 477 4; 
 478 2; 479 2; 480 3; 481 10; 482 6; 
 483 2; 484 1; 488 2; 489 21; 490 21; 
 491 19; 492 10; 493 4; 494 2; 495 1; 
 496 1; 497 1; 498 1; 499 1; 500 1; 
 501 0; 504 1; 505 2; 506 3; 507 2; 
 508 2; 509 1; 510 1; 511 1; 512 1; 
 513 2; 514 2; 515 0; 518 0; 519 1; 
 520 12; 521 68; 522 55; 523 23; 524 8; 
 525 4; 526 1; 536 1; 537 1; 538 2; 
 539 1; 540 3; 541 2; 543 0; 546 0; 
 550 2; 551 2; 552 3; 553 1; 554 1; 
 555 1; 563 0; 564 1; 565 1; 566 1; 
 569 1; 570 1; 571 1; 572 1; 573 1; 
 574 0; 575 0; 577 1; 578 1; 579 3; 
 580 4; 581 4; 582 2; 583 2; 584 1; 
 594 0; 595 1; 596 2; 597 2; 598 2; 
 599 1; 600 0; 

Name: M001181_A283013-101-xxx_NA_974962,5_PRED_MDN35_FAME_Prostaglandin F1A, 6-oxo- (1MEOX) (4TMS) MP
Synon: MST N: Prostaglandin F1A, 6-oxo- (1MEOX) (4TMS) MP
Synon: RI: 974962,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A283013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A283013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001181_NA_correct
Synon: METB N: (13E,15S)-9alpha,11alpha,15-trihydroxy-6-oxoprost-13-en-1-oic acid
Synon: METB N: 6-Keto-PGF1a
Synon: METB N: 6-Keto-PGF1alpha
Synon: METB N: 6-Keto-prostaglandin F1a
Synon: METB N: 6-Ketoprostaglandin F1alpha
Synon: METB N: 6-Keto-prostaglandin F1alpha
Synon: METB N: 6-Oxo-PGF1alpha
Synon: METB N: 6-oxo-prostaglandin F1alpha
Synon: METB N: 6-Oxoprostaglandin F1alpha
Synon: METB N: Prostaglandin F1A, 6-oxo-
Synon: METB KEGG: C05961
Synon: METB InChI: InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1
Synon: METB InChIKey: KFGOFTHODYBSGM-ZUNNJUQCSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/86baa93c-273f-4895-be59-3725958f200a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C38H62NO6Si4
MW: 741,245
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2493
Num Peaks: 523
 70 89; 71 285; 72 253; 76 348; 77 442; 
 78 124; 79 551; 80 210; 81 346; 82 297; 
 83 541; 84 84; 85 118; 86 64; 87 340; 
 88 45; 89 910; 90 107; 91 681; 92 108; 
 93 270; 94 165; 95 144; 96 247; 97 92; 
 98 54; 99 250; 100 90; 101 266; 102 72; 
 103 1000; 104 164; 105 424; 106 168; 107 170; 
 108 71; 109 77; 110 269; 111 128; 112 63; 
 113 155; 114 92; 115 242; 116 156; 117 588; 
 118 205; 119 229; 120 118; 121 80; 122 40; 
 123 39; 124 43; 125 34; 126 44; 127 94; 
 128 89; 129 934; 130 291; 131 450; 132 169; 
 133 657; 134 167; 135 102; 136 41; 137 29; 
 138 20; 139 34; 140 31; 141 67; 142 118; 
 143 221; 144 151; 145 159; 146 84; 150 73; 
 151 132; 152 49; 153 59; 154 60; 155 176; 
 156 112; 157 236; 158 103; 159 93; 160 58; 
 161 64; 162 84; 163 89; 164 38; 165 61; 
 166 57; 167 214; 168 145; 169 96; 170 92; 
 171 77; 172 79; 173 896; 174 165; 175 87; 
 176 34; 177 36; 178 31; 179 180; 180 78; 
 181 115; 182 86; 183 60; 184 164; 185 58; 
 186 97; 187 134; 188 97; 189 207; 190 70; 
 191 456; 192 104; 193 123; 194 72; 195 49; 
 196 53; 197 50; 198 71; 199 154; 200 148; 
 201 46; 202 59; 203 51; 204 37; 205 523; 
 206 155; 207 98; 208 48; 209 34; 210 29; 
 211 32; 212 41; 213 23; 214 60; 215 30; 
 216 33; 217 267; 218 101; 219 69; 220 52; 
 221 39; 222 34; 223 32; 224 33; 225 54; 
 226 35; 227 27; 228 29; 229 16; 230 29; 
 231 20; 232 45; 233 28; 234 29; 235 22; 
 236 23; 237 59; 238 32; 239 26; 240 23; 
 241 15; 242 29; 243 100; 244 38; 245 53; 
 246 31; 247 67; 248 33; 249 26; 250 23; 
 251 54; 252 121; 253 38; 254 23; 255 32; 
 256 29; 257 40; 258 27; 259 24; 260 27; 
 261 31; 262 44; 263 89; 264 39; 265 23; 
 266 17; 267 19; 268 20; 269 25; 270 36; 
 271 15; 272 35; 273 15; 274 15; 275 24; 
 276 39; 277 73; 278 38; 279 20; 280 14; 
 281 29; 282 24; 283 12; 284 8; 285 6; 
 286 26; 287 17; 288 31; 289 17; 290 57; 
 291 23; 292 19; 293 15; 294 11; 295 19; 
 296 32; 297 13; 298 7; 299 5; 300 5; 
 301 4; 302 16; 303 11; 304 19; 305 9; 
 306 13; 307 7; 308 10; 309 6; 310 7; 
 311 6; 312 10; 313 29; 314 37; 315 20; 
 316 17; 317 12; 318 15; 319 8; 320 28; 
 321 10; 322 16; 323 7; 324 8; 325 6; 
 326 18; 327 16; 328 18; 329 11; 330 9; 
 331 5; 332 12; 333 7; 334 9; 335 5; 
 336 8; 337 7; 338 7; 339 6; 340 15; 
 341 9; 342 14; 343 8; 344 6; 345 4; 
 346 15; 347 12; 348 16; 349 11; 350 12; 
 351 26; 352 28; 353 59; 354 30; 355 14; 
 356 8; 357 5; 358 17; 359 9; 360 28; 
 361 12; 362 9; 363 8; 364 10; 365 9; 
 366 21; 367 15; 368 15; 369 10; 370 7; 
 371 5; 372 4; 373 2; 374 3; 375 2; 
 376 7; 377 8; 378 43; 379 26; 380 90; 
 381 38; 382 18; 383 7; 384 6; 385 11; 
 386 96; 387 45; 388 20; 389 8; 390 5; 
 391 5; 392 10; 393 8; 394 12; 395 9; 
 396 9; 397 5; 398 6; 399 3; 400 2; 
 401 2; 402 3; 403 5; 404 39; 405 37; 
 406 25; 407 13; 408 11; 409 7; 410 8; 
 411 9; 412 6; 413 2; 414 2; 415 2; 
 416 2; 417 10; 418 10; 419 5; 420 5; 
 421 3; 422 9; 423 6; 424 10; 425 5; 
 426 4; 427 5; 428 3; 429 3; 430 2; 
 431 1; 432 2; 433 2; 434 3; 435 11; 
 436 98; 437 50; 438 27; 439 14; 440 10; 
 441 10; 442 6; 443 6; 444 3; 445 2; 
 446 1; 447 1; 448 3; 449 5; 450 21; 
 451 13; 452 10; 453 4; 454 3; 455 1; 
 456 1; 457 0; 458 1; 459 3; 460 7; 
 461 6; 462 3; 463 2; 464 1; 465 2; 
 466 5; 467 4; 468 7; 469 10; 470 42; 
 471 46; 472 25; 473 10; 474 7; 475 24; 
 476 122; 477 81; 478 37; 479 16; 480 7; 
 481 4; 482 4; 483 8; 484 28; 485 17; 
 486 8; 487 3; 488 1; 489 1; 490 0; 
 491 1; 492 4; 493 3; 494 8; 495 6; 
 496 5; 497 4; 498 5; 499 8; 500 8; 
 501 4; 502 3; 503 1; 504 0; 505 1; 
 506 5; 507 22; 508 18; 509 8; 510 4; 
 511 2; 512 4; 513 3; 514 7; 515 4; 
 516 2; 517 1; 518 1; 519 0; 520 1; 
 521 0; 522 1; 523 0; 524 2; 525 5; 
 526 18; 527 13; 528 7; 529 3; 530 1; 
 531 1; 532 0; 533 0; 534 0; 535 1; 
 536 1; 537 1; 538 1; 539 2; 540 5; 
 541 4; 542 3; 543 2; 544 1; 545 0; 
 546 0; 547 0; 548 0; 549 2; 550 5; 
 551 5; 552 3; 553 1; 554 1; 555 1; 
 556 4; 557 3; 558 1; 559 0; 560 0; 
 561 0; 563 1; 564 3; 565 18; 566 69; 
 567 59; 568 32; 569 16; 570 7; 571 3; 
 572 1; 573 1; 574 1; 575 0; 576 0; 
 578 1; 579 0; 580 0; 581 1; 582 6; 
 583 5; 584 3; 585 2; 586 2; 587 1; 
 588 1; 589 0; 590 0; 591 0; 592 0; 
 593 0; 594 0; 595 0; 596 2; 597 6; 
 598 6; 599 3; 600 1; 

Name: M001108_A283014-101-xxx_NA_1015880,44_TRUE_MDN35_FAME_Estrone, 16alpha-hydroxy- (1MEOX) (2TMS) MP
Synon: MST N: Estrone, 16alpha-hydroxy- (1MEOX) (2TMS) MP
Synon: RI: 1015880,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A283014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A283014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001108_NA_correct
Synon: METB N: 1,3,5(10)-Estratriene-3,16alpha-diol-17-one
Synon: METB N: 16 alpha OHE
Synon: METB N: 16alpha-hydroxyestrone
Synon: METB N: 16alpha-Hydroxyestrone
Synon: METB N: 3,16alpha-dihydroxy-1,3,5(10)-estratrien-17-one
Synon: METB N: 3,16alpha-dihydroxyestra-1,3,5(10)-trien-17-one
Synon: METB N: estra-1,3,5(10)-triene-3,16alpha-diol-17-one
Synon: METB N: Estrone, 16alpha-hydroxy-
Synon: METB CAS: 566-76-7
Synon: METB KEGG: C05300
Synon: METB InChI: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1
Synon: METB InChIKey: WPOCIZJTELRQMF-QFXBJFAPSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/02f3f76f-3c57-4619-a6de-789f8c8c4e75.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H41NO3Si2
MW: 459,770
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2494
Num Peaks: 392
 70 136; 71 38; 72 70; 76 77; 77 164; 
 79 149; 80 44; 81 130; 82 48; 83 31; 
 84 83; 85 39; 86 27; 87 31; 88 23; 
 89 883; 90 87; 91 207; 92 42; 93 107; 
 94 117; 95 103; 96 33; 97 25; 98 21; 
 99 31; 100 324; 101 219; 102 87; 103 146; 
 104 43; 105 147; 106 58; 107 133; 108 58; 
 109 26; 110 19; 111 20; 112 30; 113 31; 
 114 47; 115 355; 116 98; 117 120; 118 37; 
 119 68; 120 60; 121 36; 122 18; 123 11; 
 124 10; 125 12; 126 117; 127 95; 128 306; 
 129 206; 130 54; 131 60; 132 29; 133 114; 
 134 30; 135 64; 136 15; 137 17; 138 20; 
 139 30; 140 36; 141 131; 142 125; 143 58; 
 144 88; 145 86; 146 27; 150 25; 151 47; 
 152 65; 153 66; 154 41; 155 69; 156 42; 
 157 42; 158 71; 159 62; 160 46; 161 108; 
 162 29; 163 142; 164 42; 165 101; 166 47; 
 167 52; 168 33; 169 34; 170 19; 171 31; 
 172 16; 173 31; 174 184; 175 88; 176 35; 
 177 162; 178 60; 179 126; 180 60; 181 53; 
 182 32; 183 39; 184 1000; 185 241; 186 73; 
 187 72; 188 30; 189 179; 190 55; 191 48; 
 192 24; 193 60; 194 28; 195 30; 196 42; 
 197 27; 198 15; 199 62; 200 60; 201 132; 
 202 45; 203 137; 204 49; 205 287; 206 63; 
 207 41; 208 14; 209 15; 210 14; 211 22; 
 212 13; 213 37; 214 32; 215 141; 216 56; 
 217 144; 218 115; 219 59; 220 19; 221 15; 
 222 20; 223 15; 224 9; 225 17; 226 9; 
 227 33; 228 20; 229 195; 230 77; 231 242; 
 232 118; 233 36; 234 12; 235 11; 236 7; 
 237 20; 238 12; 239 31; 240 18; 241 29; 
 242 24; 243 51; 244 74; 245 59; 246 18; 
 247 9; 248 6; 249 7; 250 7; 251 21; 
 252 13; 253 31; 254 24; 255 61; 256 41; 
 257 48; 258 27; 259 11; 260 5; 261 4; 
 262 3; 263 4; 264 6; 265 13; 266 13; 
 267 30; 268 40; 269 67; 270 48; 271 52; 
 272 20; 273 16; 274 5; 275 4; 276 4; 
 277 4; 278 6; 279 13; 280 14; 281 37; 
 282 36; 283 66; 284 49; 285 369; 286 118; 
 287 39; 288 12; 289 5; 290 4; 291 4; 
 292 7; 293 11; 294 17; 295 40; 296 46; 
 297 40; 298 21; 299 12; 300 6; 301 4; 
 302 3; 303 3; 304 3; 305 6; 306 9; 
 307 9; 308 12; 309 19; 310 73; 311 100; 
 312 60; 313 23; 314 7; 315 4; 316 2; 
 317 4; 318 2; 319 3; 320 6; 321 21; 
 322 25; 323 136; 324 46; 325 14; 326 7; 
 327 5; 328 6; 329 13; 330 5; 331 3; 
 332 2; 333 2; 334 2; 335 3; 336 8; 
 337 14; 338 192; 339 64; 340 25; 341 8; 
 342 4; 343 3; 344 2; 345 20; 346 7; 
 347 4; 348 2; 349 1; 350 1; 351 1; 
 352 1; 353 1; 354 4; 355 15; 356 6; 
 357 3; 358 2; 359 3; 360 2; 361 1; 
 362 1; 363 1; 364 1; 365 1; 366 1; 
 367 1; 368 2; 369 2; 370 3; 371 5; 
 372 2; 373 1; 374 1; 375 1; 376 1; 
 377 1; 378 1; 379 1; 380 1; 381 1; 
 382 1; 383 1; 384 2; 385 3; 386 9; 
 387 7; 388 4; 389 2; 390 1; 391 1; 
 392 1; 393 1; 394 1; 395 1; 396 1; 
 397 1; 398 3; 399 7; 400 39; 401 27; 
 402 12; 403 4; 404 2; 405 1; 406 0; 
 407 0; 408 0; 409 0; 410 1; 411 2; 
 412 9; 413 11; 414 9; 415 5; 416 2; 
 417 1; 418 1; 419 0; 420 0; 421 0; 
 423 1; 424 1; 425 1; 426 3; 427 20; 
 428 251; 429 194; 430 83; 431 28; 432 7; 
 433 2; 434 1; 435 0; 436 0; 437 0; 
 438 0; 439 0; 440 1; 441 1; 442 2; 
 443 5; 444 56; 445 28; 446 11; 447 4; 
 448 2; 449 2; 450 1; 451 1; 452 1; 
 453 1; 454 0; 455 0; 456 0; 457 2; 
 458 15; 459 212; 460 104; 461 41; 462 11; 
 463 3; 464 0; 465 0; 466 0; 474 0; 
 475 0; 489 0; 

Name: M001109_A283015-101-xxx_NA_976494,88_PRED_MDN35_FAME_Androst-4-en-3,17-dione, 19-hydroxy- (1MEOX) (1TMS) MP
Synon: MST N: Androst-4-en-3,17-dione, 19-hydroxy- (1MEOX) (1TMS) MP
Synon: RI: 976494,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A283015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A283015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001109_NA_correct
Synon: METB N: 19-hydroxyandrost-4-ene-3,17-dione
Synon: METB N: 19-Hydroxyandrostenedione
Synon: METB N: Androst-4-en-3,17-dione, 19-hydroxy-
Synon: METB KEGG: C05290
Synon: METB InChI: InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1
Synon: METB InChIKey: XGUHPTGEXRHMQQ-BGJMDTOESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/097d34bc-1a1c-41bc-8c35-f35d49d467f5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H37NO3Si
MW: 403,631
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2495
Num Peaks: 299
 70 36; 71 33; 72 79; 76 49; 77 313; 
 78 108; 79 396; 80 77; 81 146; 82 45; 
 83 32; 84 22; 85 22; 86 14; 87 20; 
 88 35; 89 332; 90 53; 91 485; 92 84; 
 93 179; 94 57; 95 89; 96 38; 97 280; 
 98 35; 99 13; 100 11; 101 16; 102 37; 
 103 1000; 104 158; 105 285; 106 121; 107 172; 
 108 50; 109 80; 110 42; 111 19; 112 8; 
 113 6; 114 6; 115 155; 116 93; 117 187; 
 118 99; 119 157; 120 70; 121 65; 122 33; 
 123 43; 124 15; 125 7; 126 14; 127 41; 
 128 112; 129 152; 130 110; 131 110; 132 89; 
 133 67; 134 38; 135 44; 136 26; 137 31; 
 138 19; 139 18; 140 11; 141 76; 142 60; 
 143 136; 144 86; 145 88; 146 60; 150 25; 
 151 18; 152 33; 153 36; 154 36; 155 67; 
 156 72; 157 84; 158 80; 159 57; 160 42; 
 161 37; 162 20; 163 25; 164 16; 165 30; 
 166 20; 167 42; 168 40; 169 57; 170 56; 
 171 48; 172 58; 173 117; 174 28; 175 10; 
 176 15; 177 10; 178 14; 179 28; 180 26; 
 181 39; 182 41; 183 47; 184 53; 185 39; 
 186 27; 187 24; 188 15; 189 11; 190 10; 
 191 8; 192 10; 193 19; 194 22; 195 39; 
 196 43; 197 41; 198 54; 199 27; 200 12; 
 201 9; 202 12; 203 11; 204 9; 205 8; 
 206 6; 207 15; 208 22; 209 31; 210 40; 
 211 32; 212 69; 213 38; 214 13; 215 7; 
 216 6; 217 10; 218 5; 219 6; 220 5; 
 221 7; 222 33; 223 42; 224 40; 225 24; 
 226 35; 227 23; 228 11; 229 7; 230 3; 
 231 2; 232 2; 233 4; 234 5; 235 10; 
 236 25; 237 11; 238 9; 239 10; 240 53; 
 241 46; 242 14; 243 5; 244 3; 245 1; 
 246 1; 247 2; 248 2; 249 1; 250 16; 
 251 26; 252 17; 253 12; 254 25; 255 9; 
 256 6; 257 4; 258 7; 259 2; 260 0; 
 262 1; 263 1; 264 4; 265 4; 266 6; 
 267 6; 268 38; 269 46; 270 14; 271 3; 
 272 2; 273 1; 275 0; 279 1; 280 2; 
 281 11; 282 44; 283 18; 284 6; 285 2; 
 286 1; 287 0; 288 2; 289 1; 290 0; 
 297 0; 298 3; 299 8; 300 77; 301 19; 
 302 3; 303 0; 304 0; 305 0; 306 0; 
 312 0; 313 27; 314 6; 315 1; 316 1; 
 317 0; 319 0; 326 0; 327 0; 328 0; 
 329 0; 330 1; 331 1; 332 0; 334 0; 
 336 0; 340 0; 342 2; 343 3; 344 1; 
 345 0; 346 0; 348 0; 349 0; 350 0; 
 356 2; 357 1; 358 0; 359 0; 361 0; 
 370 0; 371 4; 372 23; 373 16; 374 5; 
 375 0; 378 0; 380 0; 383 0; 386 0; 
 388 5; 389 1; 391 0; 392 0; 396 0; 
 400 1; 402 6; 403 104; 404 47; 405 13; 
 406 2; 410 0; 421 0; 426 0; 427 0; 
 428 0; 431 0; 435 0; 449 0; 450 0; 
 451 0; 456 0; 457 0; 460 0; 466 0; 
 468 0; 486 0; 498 0; 500 0; 512 0; 
 540 0; 549 0; 558 0; 560 0; 561 0; 
 563 0; 564 0; 571 0; 594 0; 

Name: M000000_A283016-101-xxx_NA_975730,62_PRED_MDN35_FAME_D283309
Synon: MST N: D283309
Synon: RI: 975730,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A283016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A283016-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/70a4107c-875f-4147-8df2-ccf458b912aa.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2496
Num Peaks: 221
 70 20; 71 18; 72 56; 76 36; 77 36; 
 78 4; 79 7; 80 4; 81 64; 82 18; 
 83 17; 84 18; 85 31; 86 17; 87 25; 
 88 8; 89 163; 90 15; 91 13; 93 4; 
 94 4; 95 6; 96 4; 97 17; 98 4; 
 99 26; 100 56; 101 151; 102 47; 103 508; 
 104 50; 105 91; 106 8; 107 4; 109 25; 
 110 4; 111 17; 112 4; 113 29; 114 25; 
 115 38; 116 73; 117 260; 118 29; 119 26; 
 120 4; 123 4; 125 4; 126 4; 127 21; 
 128 14; 129 541; 130 85; 131 120; 132 21; 
 133 211; 134 28; 135 21; 136 4; 139 8; 
 140 4; 141 17; 142 26; 143 91; 144 14; 
 145 34; 146 8; 150 13; 151 8; 152 4; 
 153 13; 154 6; 155 85; 156 17; 157 80; 
 158 21; 159 17; 160 347; 161 148; 162 29; 
 163 34; 164 4; 165 4; 167 4; 168 4; 
 169 356; 170 56; 171 34; 172 10; 173 21; 
 174 8; 175 17; 176 4; 177 17; 178 4; 
 181 4; 182 4; 183 14; 184 4; 185 4; 
 186 8; 187 10; 188 4; 189 112; 190 31; 
 191 200; 192 35; 193 18; 194 4; 195 4; 
 196 4; 197 4; 198 4; 199 8; 200 4; 
 201 8; 202 4; 203 43; 204 1000; 205 258; 
 206 99; 207 31; 208 7; 209 4; 210 6; 
 211 4; 215 17; 216 22; 217 513; 218 131; 
 219 60; 220 13; 221 29; 222 8; 223 4; 
 227 11; 228 18; 229 31; 230 21; 231 47; 
 232 17; 233 25; 234 8; 235 4; 241 13; 
 242 4; 243 116; 244 35; 245 32; 246 21; 
 247 21; 248 6; 249 4; 255 4; 256 4; 
 257 8; 258 4; 259 25; 260 8; 261 4; 
 262 13; 263 4; 265 4; 268 4; 269 8; 
 270 4; 271 110; 272 26; 273 18; 274 14; 
 275 10; 276 8; 277 8; 278 4; 279 4; 
 289 4; 290 4; 291 29; 292 8; 293 4; 
 300 14; 301 4; 302 4; 303 4; 304 4; 
 305 39; 306 17; 307 25; 308 8; 309 4; 
 317 11; 318 8; 319 67; 320 22; 321 13; 
 322 4; 331 26; 332 14; 333 8; 334 4; 
 335 4; 345 4; 346 4; 349 4; 359 4; 
 360 8; 361 411; 362 139; 363 70; 364 29; 
 365 8; 366 4; 390 17; 391 8; 392 4; 
 451 11; 452 4; 453 4; 480 18; 481 10; 
 482 4; 

Name: M000058_A284001-101-xxx_NA_887647,88_PRED_MDN35_FAME_Maltitol (9TMS)
Synon: MST N: Maltitol (9TMS)
Synon: RI: 887647,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A284001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A284001-101-xxx_
Synon: MST SEL MASS: 204|361|345|525|305
Synon: METB: M000058_D-_preferred
Synon: METB N: 1-alpha-D-Glucosyl-4-D-glucitol
Synon: METB N: 1-beta-D-Galactosyl-4-D-glucitol
Synon: METB N: 4-O-alpha-Glucopyranosyl-D-sorbitol
Synon: METB N: Lactitol
Synon: METB N: Maltitol
Synon: METB CAS: 585-88-6
Synon: METB KEGG: C00185
Synon: METB MAPMAN: Maltitol
Synon: METB InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1
Synon: METB InChIKey: VQHSOMBJVWLPSR-IOWGVSMYSA-N
Synon: METB CLASS: Conjugate (Hexosyl, Hexitol)
Synon: METB: M000058_DL-_correct
Synon: METB N: 1-alpha-D-Glucosyl-4-D-glucitol
Synon: METB N: 1-beta-D-Galactosyl-4-D-glucitol
Synon: METB N: 4-O-alpha-Glucopyranosyl-D-sorbitol
Synon: METB N: Lactitol
Synon: METB N: Maltitol
Synon: METB KEGG: C00185
Synon: METB MAPMAN: Maltitol
Synon: METB InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2
Synon: METB InChIKey: VQHSOMBJVWLPSR-UHFFFAOYSA-N
Synon: METB CLASS: Conjugate (Hexosyl, Hexitol)
Synon: METB: M000058_L-_rare
Synon: METB N: 1-alpha-D-Glucosyl-4-D-glucitol
Synon: METB N: 1-beta-D-Galactosyl-4-D-glucitol
Synon: METB N: 4-O-alpha-Glucopyranosyl-D-sorbitol
Synon: METB N: Lactitol
Synon: METB N: Maltitol
Synon: METB KEGG: C00185
Synon: METB MAPMAN: Maltitol
Synon: METB InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m1/s1
Synon: METB InChIKey: VQHSOMBJVWLPSR-YVXPVHIQSA-N
Synon: METB CLASS: Conjugate (Hexosyl, Hexitol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d0bb90eb-6322-452e-8e6e-5f284f95a6ff.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C39H96O11Si9
MW: 993,943
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2497
Num Peaks: 201
 70 10; 71 15; 72 46; 76 16; 77 23; 
 81 65; 82 8; 83 16; 85 23; 86 6; 
 87 21; 88 14; 89 90; 90 8; 91 7; 
 95 8; 97 34; 98 5; 99 21; 100 5; 
 101 76; 102 15; 103 918; 104 94; 105 43; 
 109 24; 111 20; 113 35; 114 8; 115 27; 
 116 39; 117 563; 118 62; 119 41; 120 5; 
 125 6; 127 21; 128 6; 129 496; 130 68; 
 131 110; 132 18; 133 197; 134 29; 135 21; 
 139 12; 140 4; 141 19; 142 20; 143 99; 
 144 15; 145 29; 146 6; 150 20; 151 12; 
 153 17; 154 6; 155 84; 156 15; 157 79; 
 158 11; 159 19; 160 4; 161 16; 162 4; 
 163 28; 164 5; 165 5; 167 13; 168 4; 
 169 260; 170 44; 171 27; 172 5; 173 16; 
 174 4; 175 27; 176 5; 177 17; 178 4; 
 179 5; 181 6; 183 73; 184 12; 185 8; 
 187 8; 188 4; 189 138; 190 37; 191 287; 
 192 51; 193 28; 194 4; 195 4; 199 8; 
 201 8; 202 5; 203 46; 204 1000; 205 524; 
 206 151; 207 56; 208 10; 209 5; 215 19; 
 216 7; 217 929; 218 213; 219 98; 220 18; 
 221 48; 222 12; 223 8; 227 7; 229 34; 
 230 22; 231 147; 232 35; 233 26; 234 6; 
 235 5; 239 8; 241 11; 242 6; 243 125; 
 244 34; 245 31; 246 8; 247 13; 248 4; 
 249 4; 255 44; 256 13; 257 26; 258 6; 
 259 27; 260 6; 261 6; 263 4; 265 11; 
 266 4; 267 4; 271 121; 272 30; 273 28; 
 274 6; 275 4; 277 10; 278 8; 279 5; 
 291 26; 292 9; 293 6; 304 5; 305 34; 
 306 21; 307 65; 308 21; 309 9; 317 11; 
 318 9; 319 108; 320 37; 321 18; 322 5; 
 329 4; 330 4; 331 52; 332 25; 333 15; 
 334 5; 344 5; 345 97; 346 38; 347 19; 
 348 5; 359 4; 360 26; 361 695; 362 241; 
 363 115; 364 28; 365 8; 373 5; 409 5; 
 419 11; 420 6; 421 16; 422 8; 423 4; 
 435 6; 436 4; 450 5; 451 35; 452 16; 
 453 8; 463 4; 464 6; 525 20; 526 13; 
 527 9; 

Name: M000792_A284002-101-xxx_NA_1026216,62_TRUE_MDN35_FAME_Naringenin (3TMS)
Synon: MST N: Naringenin (3TMS)
Synon: RI: 1026216,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A284002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A284002-101-xxx_
Synon: MST SEL MASS: 473|487|296|179|192
Synon: METB: M000792_NA_preferred
Synon: METB N: ()-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Synon: METB N: (+/-)-Naringenin
Synon: METB N: 4' 5 7-trihydroxyflavanone
Synon: METB N: 4&#8242;,5,7-Trihydroxyflavanone
Synon: METB N: 4´,5,7-Trihydroxyflavonone
Synon: METB N: 5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
Synon: METB N: Flavanone, 4',5,7-trihydroxy-
Synon: METB N: naringenin
Synon: METB N: Naringenin
Synon: METB CAS: 480-41-1
Synon: METB KEGG: C00509
Synon: METB InChI: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
Synon: METB InChIKey: FTVWIRXFELQLPI-UHFFFAOYSA-N
Synon: METB CLASS: Flavonoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e13dee68-d184-494a-b688-64beaeeadeeb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H36O5Si3
MW: 488,797
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2498
Num Peaks: 382
 70 17; 71 24; 72 58; 76 61; 77 184; 
 78 26; 79 36; 82 36; 83 50; 85 36; 
 86 10; 87 20; 88 13; 89 44; 90 24; 
 91 133; 92 32; 93 29; 94 7; 95 39; 
 96 16; 97 22; 98 13; 99 111; 100 17; 
 101 23; 102 29; 103 84; 104 24; 105 72; 
 106 16; 107 36; 108 9; 109 33; 110 14; 
 111 18; 112 8; 113 11; 114 6; 115 85; 
 116 22; 117 63; 118 15; 119 57; 120 16; 
 121 42; 122 10; 123 29; 124 12; 125 19; 
 126 14; 127 17; 128 14; 129 24; 130 8; 
 131 51; 132 16; 133 232; 134 35; 135 126; 
 136 19; 137 28; 138 16; 139 18; 140 12; 
 141 20; 142 9; 143 28; 144 9; 145 27; 
 146 17; 150 31; 151 170; 152 44; 153 25; 
 154 10; 155 14; 156 7; 157 20; 158 6; 
 159 14; 160 6; 161 93; 162 21; 163 40; 
 164 21; 165 46; 166 49; 167 34; 168 12; 
 169 13; 170 9; 171 17; 172 6; 173 14; 
 174 8; 175 38; 176 20; 177 310; 178 65; 
 179 600; 180 101; 181 53; 182 10; 183 16; 
 184 8; 185 19; 186 7; 187 10; 188 5; 
 189 18; 190 12; 191 35; 192 203; 193 96; 
 194 56; 195 35; 196 9; 197 14; 198 6; 
 199 8; 200 5; 201 9; 202 7; 203 15; 
 204 8; 205 17; 206 10; 207 53; 208 17; 
 209 30; 210 14; 211 16; 212 6; 213 9; 
 214 8; 215 8; 216 5; 217 16; 218 8; 
 219 34; 220 13; 221 23; 222 36; 223 35; 
 224 13; 225 44; 226 12; 227 8; 228 17; 
 229 109; 230 25; 231 7; 232 4; 233 10; 
 234 8; 235 65; 236 18; 237 25; 238 15; 
 239 106; 240 35; 241 22; 242 8; 243 6; 
 244 3; 245 5; 246 2; 247 7; 248 4; 
 249 15; 250 9; 251 32; 252 18; 253 36; 
 254 14; 255 17; 256 7; 257 6; 258 2; 
 259 5; 260 3; 261 6; 262 3; 263 9; 
 264 7; 265 23; 266 14; 267 34; 268 91; 
 269 99; 270 31; 271 12; 272 5; 273 5; 
 274 2; 275 4; 276 3; 277 10; 278 8; 
 279 28; 280 15; 281 143; 282 43; 283 37; 
 284 11; 285 8; 286 4; 287 5; 288 4; 
 289 10; 290 6; 291 17; 292 10; 293 12; 
 294 11; 295 79; 296 712; 297 205; 298 80; 
 299 18; 300 5; 301 4; 302 2; 303 2; 
 304 2; 305 9; 306 13; 307 112; 308 33; 
 309 25; 310 9; 311 13; 312 6; 313 7; 
 314 4; 315 3; 316 2; 317 3; 318 2; 
 319 2; 320 1; 321 5; 322 14; 323 85; 
 324 25; 325 13; 326 6; 327 10; 328 4; 
 329 4; 330 2; 331 2; 332 1; 333 1; 
 334 1; 335 2; 336 1; 337 4; 338 3; 
 339 7; 340 6; 341 15; 342 9; 343 12; 
 344 9; 345 7; 346 3; 347 2; 348 1; 
 349 2; 350 1; 351 2; 352 2; 353 5; 
 354 5; 355 12; 356 7; 357 7; 358 3; 
 359 4; 360 2; 361 2; 362 1; 363 1; 
 364 1; 365 2; 366 2; 367 5; 368 5; 
 369 23; 370 12; 371 17; 372 9; 373 14; 
 374 8; 375 3; 376 1; 379 1; 380 1; 
 381 6; 382 19; 383 15; 384 12; 385 68; 
 386 22; 387 11; 388 4; 389 1; 395 1; 
 396 2; 397 5; 398 10; 399 19; 400 25; 
 401 12; 402 5; 403 1; 409 1; 412 1; 
 413 1; 414 3; 415 11; 416 6; 417 3; 
 424 1; 425 1; 426 1; 427 2; 428 2; 
 429 3; 430 2; 431 3; 432 2; 433 1; 
 438 1; 440 1; 441 2; 442 2; 443 6; 
 444 6; 445 10; 446 6; 447 3; 448 1; 
 453 1; 454 2; 455 5; 456 6; 457 6; 
 458 6; 459 9; 460 23; 461 12; 462 6; 
 463 2; 464 1; 465 1; 466 1; 467 2; 
 468 5; 469 12; 470 37; 471 101; 472 240; 
 473 1000; 474 451; 475 203; 476 58; 477 16; 
 478 5; 479 2; 480 2; 481 2; 484 1; 
 485 5; 486 25; 487 111; 488 76; 489 34; 
 490 11; 491 3; 

Name: M000792_A284003-101-xxx_NA_1014040,62_PRED_MDN35_FAME_Naringenin (1MEOX) (3TMS)
Synon: MST N: Naringenin (1MEOX) (3TMS)
Synon: RI: 1014040,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A284003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A284003-101-xxx_
Synon: MST SEL MASS: 545|560|532|459|219
Synon: METB: M000792_NA_preferred
Synon: METB N: ()-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Synon: METB N: (+/-)-Naringenin
Synon: METB N: 4' 5 7-trihydroxyflavanone
Synon: METB N: 4&#8242;,5,7-Trihydroxyflavanone
Synon: METB N: 4´,5,7-Trihydroxyflavonone
Synon: METB N: 5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
Synon: METB N: Flavanone, 4',5,7-trihydroxy-
Synon: METB N: naringenin
Synon: METB N: Naringenin
Synon: METB CAS: 480-41-1
Synon: METB KEGG: C00509
Synon: METB InChI: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
Synon: METB InChIKey: FTVWIRXFELQLPI-UHFFFAOYSA-N
Synon: METB CLASS: Flavonoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0aa72a6f-95ef-42aa-83a1-6e34b3b73065.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H39NO5Si3
MW: 517,838
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2499
Num Peaks: 271
 70 20; 71 20; 72 46; 76 41; 77 104; 
 78 20; 82 11; 83 27; 84 21; 85 24; 
 87 13; 88 19; 89 287; 90 48; 91 113; 
 92 17; 95 36; 96 16; 97 45; 98 16; 
 99 60; 100 17; 101 19; 102 31; 103 51; 
 104 22; 105 33; 106 8; 107 20; 108 10; 
 109 31; 110 9; 111 14; 112 15; 113 9; 
 115 65; 116 22; 117 37; 118 15; 119 48; 
 120 16; 121 44; 122 9; 123 26; 124 20; 
 125 17; 126 15; 127 11; 128 15; 129 11; 
 130 12; 131 36; 132 15; 133 122; 134 24; 
 135 90; 136 24; 137 37; 139 9; 140 13; 
 141 13; 142 12; 143 15; 144 8; 145 17; 
 146 11; 150 20; 151 111; 152 31; 153 19; 
 154 13; 155 10; 156 9; 157 15; 158 9; 
 159 8; 160 8; 161 69; 162 25; 163 25; 
 164 18; 165 23; 166 11; 167 16; 168 8; 
 169 9; 170 7; 172 10; 173 12; 174 10; 
 175 42; 176 16; 177 197; 178 45; 179 187; 
 180 49; 181 23; 182 8; 183 8; 184 6; 
 186 15; 187 8; 189 12; 190 38; 191 89; 
 192 89; 193 58; 194 22; 195 19; 197 6; 
 202 28; 203 30; 204 18; 205 27; 206 17; 
 207 42; 208 24; 209 1000; 210 265; 211 78; 
 212 10; 217 8; 218 14; 219 37; 220 16; 
 221 22; 222 28; 223 14; 225 7; 228 9; 
 233 6; 234 18; 235 13; 236 24; 237 9; 
 238 8; 239 14; 243 12; 244 10; 248 8; 
 249 9; 250 10; 251 16; 252 14; 253 11; 
 254 8; 255 8; 263 7; 264 15; 265 22; 
 266 17; 267 13; 268 10; 277 5; 278 13; 
 279 12; 280 40; 281 26; 282 14; 283 7; 
 290 18; 291 7; 292 8; 293 8; 294 14; 
 295 7; 296 13; 297 11; 305 6; 306 31; 
 307 14; 308 11; 309 8; 310 8; 311 7; 
 312 6; 320 30; 321 10; 322 12; 323 7; 
 324 8; 325 10; 326 7; 327 12; 335 5; 
 337 11; 338 6; 339 12; 340 7; 341 10; 
 342 7; 351 6; 352 52; 353 26; 354 13; 
 355 11; 356 8; 357 6; 365 6; 366 6; 
 367 8; 368 19; 369 16; 370 9; 371 6; 
 379 4; 380 8; 381 8; 382 26; 383 15; 
 384 18; 385 8; 395 14; 396 12; 397 8; 
 398 23; 399 8; 411 6; 412 12; 413 11; 
 414 11; 431 6; 442 5; 443 7; 444 9; 
 445 6; 455 10; 456 7; 457 20; 458 8; 
 459 25; 460 14; 461 7; 467 4; 468 20; 
 469 24; 470 96; 471 56; 472 30; 473 13; 
 474 6; 483 16; 484 86; 485 137; 486 370; 
 487 137; 488 89; 489 28; 490 7; 501 9; 
 502 53; 503 26; 504 12; 515 21; 516 108; 
 517 114; 518 85; 519 36; 520 8; 531 2; 
 532 78; 533 37; 534 19; 535 6; 543 3; 
 545 749; 547 183; 548 57; 549 16; 550 4; 
 562 6; 

Name: M000000_A284004-101-xxx_NA_974615,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 974615,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A284004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A284004-101-xxx_
Synon: MST SEL MASS: 312|361|450|225|297
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7de70d86-ec0a-4de8-8780-035fca65e3b3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2500
Num Peaks: 109
 70 247; 71 1000; 72 165; 76 247; 77 565; 
 78 165; 79 212; 80 47; 81 224; 82 106; 
 83 212; 84 106; 85 588; 86 47; 87 47; 
 89 224; 91 106; 92 59; 93 71; 95 59; 
 96 59; 97 176; 98 71; 99 247; 101 153; 
 102 59; 103 906; 104 106; 105 259; 107 59; 
 109 82; 111 106; 112 47; 113 165; 115 59; 
 116 59; 117 235; 119 82; 120 47; 121 71; 
 122 71; 123 47; 126 47; 127 94; 129 824; 
 130 106; 131 212; 133 365; 134 59; 135 106; 
 136 59; 137 59; 139 47; 141 106; 143 141; 
 150 59; 151 212; 153 47; 155 153; 157 153; 
 163 47; 165 47; 169 671; 170 94; 171 59; 
 178 59; 179 71; 181 118; 183 71; 189 118; 
 191 235; 192 47; 193 94; 203 71; 204 165; 
 205 141; 206 47; 207 82; 217 753; 218 176; 
 219 71; 221 59; 223 129; 224 59; 225 329; 
 226 59; 229 71; 231 59; 239 59; 242 82; 
 243 306; 244 82; 245 71; 253 47; 267 59; 
 271 235; 272 59; 273 47; 282 47; 297 165; 
 298 59; 312 435; 313 118; 314 59; 319 71; 
 331 59; 361 671; 362 247; 363 129; 

Name: M000499_A284005-101-xxx_NA_962593,38_PRED_MDN35_FAME_Tetracosanoic acid (1TMS)
Synon: MST N: Tetracosanoic acid (1TMS)
Synon: RI: 962593,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A284005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A284005-101-xxx_
Synon: MST SEL MASS: 425|440|117|132|145
Synon: METB: M000499_n-_preferred
Synon: METB N: 24:0
Synon: METB N: CH3-[CH2]22-COOH
Synon: METB N: lignoceric acid
Synon: METB N: Lignoceric acid
Synon: METB N: Lignozerinsaeure
Synon: METB N: n-tetracosanoic acid
Synon: METB N: n-Tetracosanoic acid(C24)
Synon: METB N: tetracosanic acid
Synon: METB N: tetracosanoic acid
Synon: METB N: Tetracosanoic acid
Synon: METB N: Tetracosanoic acid, n-
Synon: METB N: Tetracosansaeure
Synon: METB N: tetracosoic acid
Synon: METB N: tetraeicosanoic acid
Synon: METB N: tetraicosanoic acid
Synon: METB CAS: 557-59-5
Synon: METB KEGG: C08320
Synon: METB InChI: InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)
Synon: METB InChIKey: QZZGJDVWLFXDLK-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1aa6b6fc-457c-4ddf-b6e2-cfb6aa828a88.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H56O2Si
MW: 440,819
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2501
Num Peaks: 86
 72 51; 76 73; 77 79; 83 109; 84 34; 
 85 57; 86 10; 87 9; 89 28; 90 5; 
 91 11; 93 22; 95 57; 96 15; 97 75; 
 98 55; 99 23; 101 10; 105 19; 106 4; 
 107 12; 109 25; 111 36; 112 13; 115 11; 
 116 52; 117 1000; 118 93; 119 36; 121 14; 
 123 9; 125 9; 127 7; 129 465; 130 58; 
 131 123; 132 421; 133 121; 134 22; 135 13; 
 143 43; 144 6; 145 315; 146 40; 153 6; 
 157 10; 158 3; 159 28; 160 5; 168 4; 
 171 20; 172 4; 185 35; 186 8; 187 22; 
 188 9; 199 8; 200 3; 201 64; 202 12; 
 203 6; 213 7; 215 7; 216 2; 227 8; 
 241 9; 243 10; 256 2; 257 10; 269 7; 
 270 2; 286 3; 297 4; 381 8; 396 1; 
 397 7; 398 4; 399 2; 424 13; 425 79; 
 426 44; 427 14; 428 4; 440 19; 441 11; 
 442 5; 

Name: M000000_A284006-101-xxx_NA_974081,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 974081,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A284006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A284006-101-xxx_
Synon: MST SEL MASS: 130|157|434|419|245
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aca26964-fdda-429d-910f-d3670c4eb92b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2502
Num Peaks: 31
 77 76; 83 17; 100 39; 102 35; 103 81; 
 117 71; 128 34; 130 1000; 131 255; 133 23; 
 142 34; 155 20; 157 739; 158 93; 160 28; 
 171 39; 185 44; 202 48; 204 43; 214 27; 
 217 33; 218 13; 221 14; 229 18; 231 22; 
 232 29; 245 35; 273 15; 419 52; 434 76; 
 435 21; 

Name: M000000_A284008-101-xxx_NA_976829,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 976829,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A284008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A284008-101-xxx_
Synon: MST SEL MASS: 204|259|461|349|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0d9a9a38-8136-42a8-a886-3d5a23242c24.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2503
Num Peaks: 42
 71 60; 85 20; 99 20; 101 30; 103 80; 
 116 20; 117 40; 119 10; 129 128; 130 20; 
 131 20; 133 30; 143 20; 145 20; 157 30; 
 161 20; 169 20; 171 10; 189 100; 190 20; 
 191 40; 204 1000; 205 178; 206 80; 207 10; 
 217 268; 218 40; 219 20; 221 30; 230 10; 
 231 20; 243 30; 259 60; 260 10; 271 10; 
 295 10; 305 20; 349 10; 359 10; 361 30; 
 362 10; 449 10; 

Name: M000000_A284009-101-xxx_NA_977197_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 977197
Synon: RI MDN35 FAME: PRED
Synon: MST: A284009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A284009-101-xxx_
Synon: MST SEL MASS: 267|361|217|450|243
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d572a21c-62f6-44c4-b427-31416d45bc30.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2504
Num Peaks: 44
 103 314; 117 123; 129 338; 130 49; 131 49; 
 133 123; 143 49; 155 49; 157 74; 164 98; 
 169 245; 189 74; 191 172; 194 49; 195 74; 
 203 49; 204 49; 205 98; 206 49; 207 74; 
 208 49; 217 657; 218 123; 219 74; 229 74; 
 231 74; 237 98; 243 245; 244 49; 245 49; 
 252 172; 267 1000; 268 172; 269 49; 271 196; 
 272 74; 319 74; 331 49; 361 755; 362 221; 
 363 98; 450 147; 451 49; 452 25; 

Name: M000831_A284011-101-xxx_NA_963441,19_TRUE_MDN35_FAME_Epicatechin [-O] (4TMS)
Synon: MST N: Epicatechin [-O] (4TMS)
Synon: RI: 963441,19
Synon: RI MDN35 FAME: TRUE
Synon: MST: A284011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A284011-101-xxx_
Synon: MST SEL MASS: 280|179|355|383|133
Synon: METB: M000831_DL-_correct
Synon: METB N: ()-Catechin hydrate
Synon: METB N: (+)-3 3' 4' 5 7-Pentahydroxyflavan
Synon: METB N: (+)-Catechin hydrate
Synon: METB N: (+/-)-Catechin
Synon: METB N: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Synon: METB N: 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-cis)-
Synon: METB N: 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-
Synon: METB N: Catechin
Synon: METB N: Epicatechin
Synon: METB N: Flavan-3-ol, 5,7,3',4'-tetrahydroxy-
Synon: METB N: trans-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
Synon: METB CAS: 7295-85-4
Synon: METB KEGG: C06562
Synon: METB InChI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2
Synon: METB InChIKey: PFTAWBLQPZVEMU-UHFFFAOYSA-N
Synon: METB CLASS: Flavonoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f0f670fe-de62-425f-a56e-95a539e3b2c6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H46O5Si4
MW: 562,994
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2505
Num Peaks: 101
 87 6; 89 25; 90 9; 91 45; 93 3; 
 95 10; 99 14; 101 7; 103 41; 104 6; 
 105 23; 107 7; 109 3; 115 40; 116 6; 
 117 48; 118 5; 119 24; 121 10; 123 3; 
 128 3; 129 13; 131 26; 132 9; 133 97; 
 134 12; 135 41; 136 4; 137 2; 143 1; 
 145 16; 150 6; 151 16; 152 2; 159 2; 
 161 16; 163 45; 164 13; 165 19; 166 4; 
 175 13; 176 1; 177 39; 178 26; 179 406; 
 180 74; 181 19; 189 6; 191 25; 192 18; 
 193 38; 194 2; 195 10; 197 1; 203 3; 
 204 1; 205 5; 206 33; 207 20; 208 4; 
 209 7; 210 1; 221 10; 223 6; 233 4; 
 235 9; 237 4; 239 13; 249 17; 250 2; 
 251 10; 252 1; 253 15; 254 14; 265 20; 
 266 14; 267 45; 268 7; 269 2; 279 14; 
 280 1000; 281 284; 282 113; 283 29; 284 3; 
 337 3; 353 6; 354 18; 355 303; 356 133; 
 357 56; 358 13; 383 36; 384 15; 385 3; 
 459 3; 471 4; 472 4; 473 1; 489 3; 
 490 1; 

Name: M000126_A284013-101-xxx_NA_992443,88_TRUE_MDN35_FAME_Adenosine, alpha- (4TMS) BP
Synon: MST N: Adenosine, alpha- (4TMS) BP
Synon: RI: 992443,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A284013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A284013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000126_alpha_correct
Synon: METB N: alpha-Adenosine
Synon: METB KEGG: C00212
Synon: METB MAPMAN: Adenosine
Synon: METB InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10+/m1/s1
Synon: METB InChIKey: OIRDTQYFTABQOQ-CRKDRTNXSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2a15fabb-d79c-4ecc-ba7f-0c1027a506dc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H45N5O4Si4
MW: 555,967
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2506
Num Peaks: 169
 70 68; 71 44; 72 164; 76 57; 77 54; 
 78 3; 79 15; 81 29; 82 5; 83 20; 
 84 180; 85 154; 86 50; 87 38; 88 11; 
 89 109; 90 6; 92 8; 93 12; 95 14; 
 96 10; 97 48; 98 23; 99 136; 100 45; 
 101 214; 102 39; 103 1000; 104 91; 105 44; 
 106 4; 107 2; 108 10; 109 16; 110 13; 
 111 109; 112 13; 113 68; 114 11; 115 277; 
 116 130; 117 230; 118 25; 119 45; 121 5; 
 122 4; 123 15; 125 16; 126 8; 127 41; 
 129 316; 130 49; 131 129; 132 27; 133 233; 
 134 25; 135 41; 136 14; 137 17; 138 22; 
 139 5; 140 9; 141 36; 142 28; 143 143; 
 144 20; 145 76; 146 7; 150 17; 151 17; 
 152 11; 153 38; 155 12; 156 9; 157 68; 
 158 17; 159 10; 160 6; 162 17; 164 50; 
 165 142; 166 25; 167 7; 169 267; 170 34; 
 171 33; 173 9; 175 7; 176 26; 177 19; 
 178 6; 179 15; 180 23; 181 8; 183 3; 
 189 49; 190 13; 191 60; 192 522; 193 89; 
 194 18; 204 16; 205 19; 206 188; 207 120; 
 208 197; 209 37; 215 14; 217 443; 218 91; 
 219 37; 220 14; 221 10; 225 2; 230 548; 
 231 138; 232 63; 233 12; 234 20; 236 709; 
 237 121; 238 30; 239 6; 243 218; 244 47; 
 245 470; 246 103; 247 45; 248 9; 249 4; 
 250 9; 251 5; 258 27; 259 96; 260 22; 
 261 7; 262 4; 264 102; 265 33; 266 18; 
 278 17; 279 32; 280 79; 281 14; 290 1; 
 292 3; 293 5; 294 3; 306 29; 308 7; 
 319 2; 322 234; 323 56; 324 19; 334 67; 
 335 17; 337 11; 348 12; 362 7; 376 7; 
 392 0; 449 2; 450 13; 452 6; 465 28; 
 466 12; 539 2; 540 24; 541 8; 

Name: M001110_A284014-101-xxx_NA_1006900_TRUE_MDN35_FAME_Estradiol, 2-methoxy- (2TMS)
Synon: MST N: Estradiol, 2-methoxy- (2TMS)
Synon: RI: 1006900
Synon: RI MDN35 FAME: TRUE
Synon: MST: A284014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A284014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001110_NA_correct
Synon: METB N: 1,3,5(10)-ESTRATRIEN-2,3,17-BETA-TRIOL 2-METHYL ETHER
Synon: METB N: 2-Hydroxyestradol 2-methyl ether
Synon: METB N: 2-methoxy-17beta-estradiol
Synon: METB N: 2-methoxyestra-1,3,5(10)-triene-3,17beta-diol
Synon: METB N: 2-Methoxyestradiol-17beta
Synon: METB N: Estradiol, 2-methoxy-
Synon: METB N: Panzem
Synon: METB KEGG: C05302
Synon: METB InChI: InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
Synon: METB InChIKey: CQOQDQWUFQDJMK-SSTWWWIQSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ccf3033f-8a0c-4ac8-a19f-21a9cdc00d9f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H42O3Si2
MW: 446,771
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2507
Num Peaks: 410
 70 26; 71 38; 72 87; 76 140; 77 237; 
 78 34; 79 218; 80 27; 81 226; 82 35; 
 83 41; 84 9; 85 95; 86 17; 87 75; 
 88 21; 89 255; 90 29; 91 269; 92 34; 
 93 212; 94 45; 95 117; 96 13; 97 24; 
 98 8; 99 53; 100 13; 101 204; 102 57; 
 103 213; 104 32; 105 123; 106 18; 107 163; 
 108 37; 109 66; 110 11; 111 17; 112 6; 
 113 30; 114 30; 115 485; 116 95; 117 118; 
 118 22; 119 72; 120 22; 121 46; 122 22; 
 123 13; 124 3; 125 8; 126 19; 127 82; 
 128 177; 129 939; 130 156; 131 254; 132 39; 
 133 65; 134 22; 135 52; 136 17; 137 25; 
 138 6; 139 28; 140 13; 141 137; 142 51; 
 143 99; 144 31; 145 87; 146 19; 150 21; 
 151 43; 152 53; 153 67; 154 31; 155 79; 
 156 24; 157 84; 158 23; 159 150; 160 30; 
 161 67; 162 30; 163 44; 164 20; 165 79; 
 166 55; 167 65; 168 27; 169 69; 170 27; 
 171 53; 172 17; 173 65; 174 49; 175 50; 
 176 20; 177 75; 178 45; 179 424; 180 104; 
 181 79; 182 34; 183 50; 184 17; 185 59; 
 186 83; 187 79; 188 33; 189 92; 190 30; 
 191 35; 192 173; 193 131; 194 42; 195 60; 
 196 20; 197 32; 198 16; 199 67; 200 42; 
 201 111; 202 43; 203 174; 204 239; 205 292; 
 206 90; 207 150; 208 47; 209 538; 210 115; 
 211 56; 212 21; 213 34; 214 19; 215 60; 
 216 242; 217 335; 218 383; 219 154; 220 48; 
 221 33; 222 64; 223 100; 224 30; 225 29; 
 226 13; 227 28; 228 18; 229 261; 230 223; 
 231 274; 232 246; 233 111; 234 45; 235 268; 
 236 68; 237 33; 238 11; 239 18; 240 18; 
 241 42; 242 53; 243 98; 244 131; 245 97; 
 246 46; 247 115; 248 203; 249 73; 250 23; 
 251 22; 252 12; 253 46; 254 39; 255 66; 
 256 58; 257 73; 258 48; 259 184; 260 117; 
 261 293; 262 203; 263 55; 264 16; 265 11; 
 266 17; 267 42; 268 38; 269 62; 270 50; 
 271 51; 272 47; 273 63; 274 139; 275 60; 
 276 19; 277 8; 278 5; 279 8; 280 9; 
 281 20; 282 27; 283 57; 284 58; 285 114; 
 286 72; 287 86; 288 44; 289 18; 290 7; 
 291 5; 292 4; 293 6; 294 5; 295 9; 
 296 12; 297 29; 298 33; 299 77; 300 62; 
 301 67; 302 40; 303 13; 304 5; 305 4; 
 306 3; 307 4; 308 5; 309 13; 310 11; 
 311 17; 312 14; 313 120; 314 110; 315 508; 
 316 167; 317 80; 318 20; 319 8; 320 4; 
 321 3; 322 3; 323 7; 324 13; 325 229; 
 326 146; 327 96; 328 72; 329 28; 330 35; 
 331 11; 332 4; 333 3; 334 2; 335 3; 
 336 2; 337 3; 338 3; 339 9; 340 7; 
 341 56; 342 32; 343 13; 344 5; 345 3; 
 346 2; 347 3; 348 2; 349 5; 350 3; 
 351 2; 352 2; 353 3; 354 6; 355 76; 
 356 74; 357 29; 358 11; 359 4; 360 2; 
 361 2; 362 2; 363 2; 364 2; 365 2; 
 366 2; 367 3; 368 3; 369 2; 370 2; 
 371 6; 372 9; 373 10; 374 5; 375 4; 
 376 3; 377 2; 378 2; 379 2; 380 2; 
 381 2; 382 2; 383 2; 384 2; 385 2; 
 386 2; 387 3; 388 3; 389 3; 390 3; 
 391 2; 392 2; 393 2; 394 2; 395 2; 
 396 2; 397 2; 398 2; 399 2; 400 3; 
 401 4; 402 4; 403 6; 404 6; 405 4; 
 406 3; 407 2; 408 2; 409 2; 410 2; 
 411 2; 412 2; 413 2; 414 4; 415 16; 
 416 150; 417 160; 418 72; 419 25; 420 7; 
 421 3; 422 3; 423 3; 424 3; 425 3; 
 426 3; 427 3; 428 3; 429 3; 430 6; 
 431 59; 432 60; 433 24; 434 9; 435 3; 
 436 2; 437 3; 438 3; 439 3; 440 3; 
 441 4; 442 4; 443 5; 444 18; 445 90; 
 446 1000; 447 485; 448 190; 449 51; 450 12; 
 451 3; 452 1; 453 1; 454 1; 455 1; 
 456 0; 457 0; 458 0; 459 0; 460 0; 
 469 0; 470 0; 471 1; 472 0; 473 1; 
 474 0; 475 0; 476 0; 477 0; 478 0; 
 492 0; 493 0; 495 0; 496 0; 511 0; 
 513 0; 514 0; 515 0; 516 0; 519 0; 
 533 0; 534 0; 535 0; 536 0; 560 0; 

Name: M001108_A284015-101-xxx_NA_978738,75_PRED_MDN35_FAME_Estrone, 16alpha-hydroxy- (1MEOX) (2TMS) BP
Synon: MST N: Estrone, 16alpha-hydroxy- (1MEOX) (2TMS) BP
Synon: RI: 978738,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A284015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A284015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001108_NA_correct
Synon: METB N: 1,3,5(10)-Estratriene-3,16alpha-diol-17-one
Synon: METB N: 16 alpha OHE
Synon: METB N: 16alpha-hydroxyestrone
Synon: METB N: 16alpha-Hydroxyestrone
Synon: METB N: 3,16alpha-dihydroxy-1,3,5(10)-estratrien-17-one
Synon: METB N: 3,16alpha-dihydroxyestra-1,3,5(10)-trien-17-one
Synon: METB N: estra-1,3,5(10)-triene-3,16alpha-diol-17-one
Synon: METB N: Estrone, 16alpha-hydroxy-
Synon: METB CAS: 566-76-7
Synon: METB KEGG: C05300
Synon: METB InChI: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1
Synon: METB InChIKey: WPOCIZJTELRQMF-QFXBJFAPSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/89d75550-19ac-471a-9261-d01a7fb47d5d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H41NO3Si2
MW: 459,770
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2508
Num Peaks: 452
 70 127; 71 34; 72 67; 76 72; 77 154; 
 78 36; 79 133; 80 39; 81 112; 82 42; 
 83 28; 84 81; 85 32; 86 23; 87 24; 
 88 24; 89 1000; 90 96; 91 186; 92 37; 
 93 89; 94 94; 95 86; 96 27; 97 19; 
 98 19; 99 23; 100 247; 101 134; 102 64; 
 103 123; 104 33; 105 120; 106 43; 107 103; 
 108 46; 109 22; 110 18; 111 17; 112 25; 
 113 25; 114 33; 115 300; 116 80; 117 96; 
 118 28; 119 56; 120 43; 121 28; 122 14; 
 123 9; 124 10; 125 10; 126 102; 127 79; 
 128 246; 129 167; 130 41; 131 48; 132 21; 
 133 68; 134 21; 135 52; 136 12; 137 13; 
 138 19; 139 25; 140 25; 141 105; 142 88; 
 143 44; 144 66; 145 69; 146 21; 150 18; 
 151 35; 152 49; 153 52; 154 31; 155 53; 
 156 32; 157 31; 158 50; 159 43; 160 40; 
 161 88; 162 21; 163 103; 164 30; 165 78; 
 166 33; 167 42; 168 24; 169 26; 170 14; 
 171 24; 172 12; 173 25; 174 151; 175 72; 
 176 26; 177 119; 178 45; 179 99; 180 42; 
 181 39; 182 23; 183 30; 184 711; 185 175; 
 186 53; 187 54; 188 22; 189 136; 190 40; 
 191 33; 192 17; 193 50; 194 18; 195 21; 
 196 29; 197 20; 198 10; 199 44; 200 55; 
 201 104; 202 33; 203 109; 204 38; 205 227; 
 206 48; 207 37; 208 11; 209 12; 210 10; 
 211 17; 212 9; 213 26; 214 21; 215 84; 
 216 41; 217 113; 218 98; 219 48; 220 15; 
 221 12; 222 9; 223 10; 224 6; 225 12; 
 226 7; 227 24; 228 14; 229 143; 230 57; 
 231 188; 232 98; 233 28; 234 8; 235 8; 
 236 5; 237 14; 238 8; 239 22; 240 12; 
 241 20; 242 16; 243 38; 244 57; 245 45; 
 246 13; 247 7; 248 4; 249 6; 250 5; 
 251 15; 252 9; 253 22; 254 17; 255 44; 
 256 29; 257 35; 258 19; 259 8; 260 4; 
 261 3; 262 3; 263 3; 264 4; 265 9; 
 266 9; 267 24; 268 30; 269 51; 270 36; 
 271 39; 272 16; 273 13; 274 4; 275 3; 
 276 3; 277 3; 278 4; 279 9; 280 10; 
 281 28; 282 27; 283 57; 284 39; 285 280; 
 286 88; 287 27; 288 9; 289 4; 290 3; 
 291 3; 292 4; 293 7; 294 11; 295 29; 
 296 36; 297 30; 298 17; 299 10; 300 6; 
 301 4; 302 2; 303 2; 304 2; 305 5; 
 306 6; 307 6; 308 9; 309 15; 310 57; 
 311 78; 312 47; 313 18; 314 6; 315 3; 
 316 2; 317 3; 318 2; 319 3; 320 4; 
 321 16; 322 16; 323 106; 324 35; 325 11; 
 326 6; 327 5; 328 6; 329 10; 330 4; 
 331 2; 332 2; 333 1; 334 1; 335 2; 
 336 6; 337 13; 338 138; 339 46; 340 17; 
 341 6; 342 3; 343 2; 344 1; 345 10; 
 346 4; 347 2; 348 1; 349 1; 350 1; 
 351 0; 352 1; 353 1; 354 3; 355 11; 
 356 5; 357 2; 358 1; 359 3; 360 1; 
 361 1; 362 1; 363 1; 364 0; 365 1; 
 366 0; 367 0; 368 1; 369 1; 370 2; 
 371 2; 372 1; 373 1; 374 1; 375 0; 
 376 0; 377 0; 378 1; 379 1; 380 0; 
 381 1; 382 1; 383 1; 384 2; 385 3; 
 386 8; 387 6; 388 3; 389 1; 390 1; 
 391 0; 392 0; 393 0; 394 0; 395 1; 
 396 1; 397 1; 398 2; 399 5; 400 30; 
 401 18; 402 8; 403 3; 404 1; 405 0; 
 406 0; 407 0; 408 0; 409 1; 410 1; 
 411 2; 412 7; 413 8; 414 9; 415 6; 
 416 3; 417 1; 418 1; 419 0; 420 0; 
 421 0; 422 0; 423 0; 424 0; 425 1; 
 426 3; 427 17; 428 208; 429 137; 430 57; 
 431 18; 432 5; 433 1; 434 0; 435 0; 
 436 0; 437 0; 438 0; 439 0; 440 1; 
 441 1; 442 1; 443 3; 444 26; 445 13; 
 446 6; 447 2; 448 1; 449 1; 450 1; 
 451 1; 452 1; 453 0; 454 0; 455 0; 
 456 0; 457 2; 458 13; 459 162; 460 82; 
 461 32; 462 9; 463 2; 464 0; 466 0; 
 467 0; 468 0; 469 0; 470 0; 471 0; 
 472 0; 473 0; 474 0; 475 1; 476 0; 
 482 0; 484 0; 486 0; 487 0; 488 0; 
 489 1; 490 0; 491 0; 492 0; 503 0; 
 504 0; 505 0; 506 0; 507 0; 508 0; 
 510 0; 522 0; 524 0; 525 0; 527 0; 
 528 0; 533 0; 535 0; 538 0; 544 0; 
 546 0; 547 0; 549 0; 550 0; 552 0; 
 555 0; 558 0; 559 0; 560 0; 564 0; 
 565 0; 566 0; 567 0; 568 0; 569 0; 
 570 0; 571 0; 575 0; 582 0; 583 0; 
 586 0; 590 0; 593 0; 594 0; 597 0; 
 598 0; 599 0; 

Name: M000000_A285001-101-xxx_NA_977993,12_PRED_MDN35_FAME_NA285001 (classified unknown)
Synon: MST N: NA285001 (classified unknown)
Synon: RI: 977993,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A285001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A285001-101-xxx_
Synon: MST SEL MASS: 345|255|219|309|419
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/66e97319-dce0-4c17-a988-39c932ec937e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2510
Num Peaks: 62
 76 20; 77 59; 91 59; 95 7; 102 13; 
 105 13; 107 13; 109 7; 116 7; 118 13; 
 119 46; 131 53; 132 7; 133 211; 134 20; 
 135 72; 139 7; 143 46; 151 99; 161 20; 
 166 13; 167 158; 168 7; 173 13; 175 26; 
 181 13; 183 46; 191 217; 192 46; 193 46; 
 203 92; 204 224; 205 46; 215 20; 219 1000; 
 220 171; 221 118; 222 33; 230 33; 236 151; 
 237 33; 239 197; 240 53; 241 20; 242 7; 
 255 658; 256 151; 257 132; 267 72; 293 53; 
 309 72; 310 7; 331 13; 333 13; 344 20; 
 345 750; 346 270; 347 112; 348 20; 372 66; 
 373 20; 419 13; 

Name: M000788_A285002-101-xxx_NA_910581,19_PRED_MDN35_FAME_Palatinose (1MEOX) (8TMS)
Synon: MST N: Palatinose (1MEOX) (8TMS)
Synon: RI: 910581,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A285002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A285002-101-xxx_
Synon: MST SEL MASS: 204|361|271|169|480
Synon: METB: M000788_D-_preferred
Synon: METB N: 1-alpha-D-glucopyranosyl-6-D-fructose
Synon: METB N: 6-O-alpha-D-Glucopyranosyl-D-fructose
Synon: METB N: alpha-D-Glcp-1,6-D-Fru
Synon: METB N: Palatinose
Synon: METB CAS: 13718-94-0
Synon: METB KEGG: C01742
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4?,5-,6-,7+,8-,9?,10?,11+,12-/m1/s1
Synon: METB InChIKey: PVXPPJIGRGXGCY-WYKPYMSJSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000788_DL-_rare
Synon: METB N: 1-alpha-D-glucopyranosyl-6-D-fructose
Synon: METB N: 6-O-alpha-D-Glucopyranosyl-D-fructose
Synon: METB N: alpha-D-Glcp-1,6-D-Fru
Synon: METB N: Palatinose
Synon: METB KEGG: C19634
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h5-14,16-21H,1-3H2
Synon: METB InChIKey: RJPPRBMGVWEZRR-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f6fa68ff-c37a-4f69-9a98-8a25c541fbfc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2511
Num Peaks: 206
 70 11; 71 13; 76 16; 77 12; 79 5; 
 81 37; 83 12; 84 72; 85 26; 86 8; 
 87 22; 88 18; 89 148; 90 12; 91 9; 
 93 3; 97 11; 98 6; 99 22; 100 43; 
 101 113; 103 997; 104 86; 105 56; 106 5; 
 109 17; 111 12; 113 36; 114 63; 115 39; 
 117 318; 118 32; 119 29; 125 5; 126 11; 
 127 19; 129 552; 130 75; 131 123; 132 18; 
 133 252; 134 30; 135 19; 139 7; 140 5; 
 141 16; 142 24; 143 91; 144 12; 145 45; 
 150 14; 151 8; 152 4; 153 11; 154 7; 
 155 52; 156 17; 157 86; 158 15; 159 21; 
 161 48; 162 6; 163 39; 164 6; 165 4; 
 167 5; 169 204; 170 34; 171 25; 172 55; 
 173 47; 174 20; 175 23; 177 24; 178 5; 
 179 3; 180 6; 181 5; 182 4; 183 16; 
 184 4; 185 6; 186 7; 187 9; 189 152; 
 191 272; 192 40; 193 23; 194 3; 195 3; 
 196 5; 197 4; 198 10; 199 12; 201 27; 
 202 26; 204 968; 205 270; 206 98; 207 34; 
 208 6; 209 3; 213 2; 214 24; 215 37; 
 217 1000; 218 249; 219 126; 220 22; 221 45; 
 222 8; 223 5; 227 8; 229 35; 230 44; 
 231 82; 232 21; 233 20; 234 6; 235 7; 
 241 11; 242 8; 243 136; 244 43; 245 36; 
 246 9; 247 27; 248 6; 249 4; 255 7; 
 256 16; 257 18; 258 5; 259 19; 260 8; 
 261 10; 262 40; 263 29; 264 10; 265 8; 
 267 2; 268 3; 269 3; 271 145; 272 33; 
 273 20; 274 5; 275 5; 276 43; 277 12; 
 278 5; 279 3; 287 3; 288 5; 289 7; 
 291 39; 292 13; 293 22; 300 4; 302 4; 
 303 7; 305 54; 306 35; 307 18; 308 5; 
 317 18; 318 9; 319 61; 320 17; 321 11; 
 331 41; 332 19; 333 16; 334 11; 335 14; 
 336 7; 337 4; 345 14; 346 8; 347 7; 
 348 3; 349 3; 359 13; 361 643; 362 251; 
 363 125; 364 44; 365 14; 366 6; 377 4; 
 379 3; 390 17; 391 5; 393 15; 407 6; 
 435 5; 436 3; 450 5; 451 23; 452 9; 
 453 7; 479 6; 480 37; 481 16; 482 12; 
 539 11; 

Name: M000296_A285003-101-xxx_NA_970360,12_PRED_MDN35_FAME_Gentiobiose (1MEOX) (8TMS) BP
Synon: MST N: Gentiobiose (1MEOX) (8TMS) BP
Synon: RI: 970360,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A285003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A285003-101-xxx_
Synon: MST SEL MASS: 160|480|390|204|361
Synon: METB: M000296_D-_preferred
Synon: METB N: 1-beta-D-glucopyranosyl-6-D-glucose
Synon: METB N: 6-O-beta-D-Glucopyranosyl-beta-D-Glucose
Synon: METB N: 6-O-beta-D-glucopyranosyl-D-glucopyranose
Synon: METB N: 6-O-beta-D-glucopyranosyl-D-glucose
Synon: METB N: 6-O-beta-D-Glucopyranosyl-D-glucose
Synon: METB N: amygdalose
Synon: METB N: beta-D-Glc-(1->6)-D-Glc
Synon: METB N: beta-D-Glcp-(1->6)-D-Glcp
Synon: METB N: beta-D-Glcp-1,6-D-Glc
Synon: METB N: beta-D-glucopyranosyl-(1->6)-D-glucopyranose
Synon: METB N: beta-D-glucosyl-(1->6)-D-glucose
Synon: METB N: beta-Gentiobiose
Synon: METB N: D-Gentiobiose
Synon: METB N: D-Glc(beta1->6)D-Glc
Synon: METB N: Gentiobiose
Synon: METB N: gentobiose
Synon: METB N: PURGE TRAP G, TEKMAR 3000
Synon: METB CAS: 554-91-6
Synon: METB KEGG: C00252
Synon: METB MAPMAN: beta-Gentiobiose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1
Synon: METB InChIKey: DLRVVLDZNNYCBX-CQUJWQHSSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000296_DL-_correct
Synon: METB N: 1-beta-D-glucopyranosyl-6-D-glucose
Synon: METB N: 6-O-beta-D-Glucopyranosyl-beta-D-Glucose
Synon: METB N: 6-O-beta-D-glucopyranosyl-D-glucopyranose
Synon: METB N: 6-O-beta-D-glucopyranosyl-D-glucose
Synon: METB N: 6-O-beta-D-Glucopyranosyl-D-glucose
Synon: METB N: amygdalose
Synon: METB N: beta-D-Glc-(1->6)-D-Glc
Synon: METB N: beta-D-Glcp-(1->6)-D-Glcp
Synon: METB N: beta-D-Glcp-1,6-D-Glc
Synon: METB N: beta-D-glucopyranosyl-(1->6)-D-glucopyranose
Synon: METB N: beta-D-glucosyl-(1->6)-D-glucose
Synon: METB N: beta-Gentiobiose
Synon: METB N: D-Gentiobiose
Synon: METB N: D-Glc(beta1->6)D-Glc
Synon: METB N: Gentiobiose
Synon: METB N: gentobiose
Synon: METB N: PURGE TRAP G, TEKMAR 3000
Synon: METB MAPMAN: beta-Gentiobiose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2
Synon: METB InChIKey: AYRXSINWFIIFAE-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/44ae00fe-e2ce-4c78-9146-12a1472eed01.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2512
Num Peaks: 173
 70 6; 76 12; 77 14; 79 5; 81 20; 
 82 7; 83 8; 84 6; 85 10; 86 5; 
 87 8; 88 5; 89 89; 90 9; 95 3; 
 96 2; 97 11; 99 9; 100 28; 101 68; 
 102 25; 103 338; 104 32; 105 35; 106 4; 
 109 9; 111 8; 113 14; 114 7; 115 14; 
 116 37; 117 133; 118 15; 119 15; 126 3; 
 127 8; 128 6; 129 203; 130 31; 131 50; 
 132 10; 133 126; 134 15; 135 8; 139 4; 
 141 7; 142 7; 143 40; 144 6; 145 14; 
 146 4; 150 6; 151 4; 153 6; 154 3; 
 155 23; 156 6; 157 36; 158 7; 159 14; 
 160 170; 161 101; 162 17; 163 20; 164 3; 
 167 2; 169 112; 170 18; 171 11; 172 7; 
 173 11; 174 5; 175 9; 177 11; 178 3; 
 181 2; 183 5; 185 2; 186 3; 187 5; 
 189 67; 190 17; 191 116; 192 20; 193 8; 
 199 5; 201 10; 202 8; 203 27; 204 1000; 
 205 228; 206 92; 207 20; 208 4; 210 2; 
 214 5; 215 9; 217 291; 218 76; 219 37; 
 220 8; 221 13; 222 3; 227 4; 228 3; 
 229 18; 230 11; 231 24; 232 7; 233 22; 
 234 6; 235 14; 236 3; 241 6; 242 5; 
 243 64; 244 18; 245 18; 246 8; 247 11; 
 248 3; 255 2; 257 6; 259 14; 260 4; 
 263 3; 265 3; 268 7; 269 4; 270 5; 
 271 68; 272 17; 273 32; 274 11; 275 11; 
 276 3; 277 6; 278 3; 291 17; 292 6; 
 293 3; 300 6; 304 3; 305 26; 306 8; 
 307 17; 308 4; 309 2; 317 4; 318 4; 
 319 36; 320 12; 321 6; 331 24; 332 12; 
 333 7; 337 4; 345 4; 349 2; 359 8; 
 360 14; 361 510; 362 162; 363 91; 364 23; 
 365 6; 376 3; 390 3; 451 6; 452 2; 
 480 3; 539 2; 599 2; 

Name: M000000_A285005-101-xxx_NA_983269,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 983269,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A285005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A285005-101-xxx_
Synon: MST SEL MASS: 393|133|89|361|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4891b8f1-8b94-4ca4-9707-e5a9981b53cd.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2513
Num Peaks: 124
 70 4; 71 24; 72 22; 76 10; 77 10; 
 81 39; 82 2; 83 10; 84 2; 85 20; 
 86 2; 87 35; 88 4; 89 81; 90 6; 
 91 2; 97 6; 98 2; 99 16; 101 47; 
 102 8; 103 197; 104 18; 105 8; 109 12; 
 111 8; 113 20; 114 2; 115 14; 116 41; 
 117 93; 118 8; 119 10; 125 2; 127 6; 
 128 2; 129 295; 130 37; 131 65; 132 8; 
 133 185; 134 20; 135 10; 139 2; 141 6; 
 142 6; 143 43; 144 6; 145 22; 146 24; 
 150 4; 151 4; 153 4; 155 18; 156 2; 
 157 30; 158 2; 159 22; 160 2; 161 8; 
 163 12; 169 51; 170 8; 171 10; 173 8; 
 175 6; 177 4; 183 4; 185 4; 187 8; 
 189 69; 190 14; 191 65; 192 12; 193 4; 
 199 6; 201 2; 203 16; 204 1000; 205 201; 
 206 87; 207 14; 208 2; 213 8; 215 4; 
 217 177; 218 47; 219 22; 220 4; 221 8; 
 229 4; 230 2; 231 20; 232 4; 233 10; 
 243 26; 244 4; 245 6; 247 8; 259 2; 
 261 2; 271 14; 272 2; 273 2; 287 2; 
 289 4; 291 2; 303 10; 304 2; 305 12; 
 306 2; 317 4; 319 4; 331 4; 332 2; 
 333 4; 361 45; 362 14; 363 6; 377 4; 
 393 33; 394 12; 395 4; 511 2; 

Name: M001111_A285009-101-xxx_NA_982931_PRED_MDN35_FAME_Secologanin (TMS) BP2
Synon: MST N: Secologanin (TMS) BP2
Synon: RI: 982931
Synon: RI MDN35 FAME: PRED
Synon: MST: A285009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A285009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001111_NA_correct
Synon: METB N: (-)-secologanin
Synon: METB N: 3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-2H-pyran-5-carboxylic acid, methyl ester
Synon: METB N: METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXOETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE
Synon: METB N: methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate
Synon: METB N: methyl (2S,3R,4S)-4-(formylmethyl)-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3-vinyl-2H-pyran-5-carboxylate
Synon: METB N: Secologanin
Synon: METB CAS: 19351-63-4
Synon: METB KEGG: C01852
Synon: METB InChI: InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1
Synon: METB InChIKey: CSKKDSFETGLMSB-NRZPKYKESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ef150b1b-40b5-45a3-9c14-10dea4575b81.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H31O10Si
MW: 459,540
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2514
Num Peaks: 394
 70 83; 71 69; 72 164; 76 85; 77 244; 
 78 88; 79 114; 80 23; 81 186; 82 20; 
 83 52; 84 19; 85 78; 86 13; 87 46; 
 88 19; 89 206; 90 31; 91 231; 92 41; 
 93 65; 94 79; 95 59; 96 14; 97 38; 
 98 21; 99 73; 100 13; 101 225; 102 44; 
 103 1000; 104 114; 105 121; 106 58; 107 60; 
 108 7; 109 89; 110 16; 111 66; 112 4; 
 113 171; 114 28; 115 74; 116 178; 117 426; 
 118 110; 119 106; 120 29; 121 71; 122 67; 
 123 19; 124 4; 125 14; 126 7; 127 74; 
 128 36; 129 838; 130 123; 131 220; 132 160; 
 133 390; 134 121; 135 70; 136 14; 137 19; 
 138 4; 139 47; 140 8; 141 24; 142 65; 
 143 135; 144 33; 145 69; 146 98; 150 25; 
 151 47; 152 8; 153 32; 154 9; 155 108; 
 156 24; 157 130; 158 20; 159 32; 160 9; 
 161 22; 162 6; 163 39; 164 8; 165 726; 
 166 97; 167 17; 168 7; 169 401; 170 69; 
 171 52; 172 7; 173 85; 174 86; 175 28; 
 176 8; 177 30; 178 19; 179 13; 180 5; 
 181 13; 182 5; 183 42; 184 8; 185 6; 
 186 1; 187 6; 188 4; 189 177; 190 49; 
 191 202; 192 34; 193 38; 194 73; 195 14; 
 196 7; 197 2; 199 28; 200 5; 201 9; 
 202 5; 203 60; 204 854; 205 228; 206 132; 
 207 57; 208 7; 209 1; 210 7; 211 6; 
 212 2; 213 3; 214 1; 215 14; 216 6; 
 217 989; 218 262; 219 115; 220 31; 221 26; 
 222 3; 223 6; 224 2; 225 4; 226 25; 
 227 20; 228 4; 229 40; 230 15; 231 63; 
 232 13; 233 65; 234 25; 235 6; 236 5; 
 237 5; 238 2; 239 5; 240 1; 241 10; 
 242 10; 243 173; 244 45; 245 51; 246 14; 
 247 15; 248 4; 249 2; 250 2; 251 4; 
 252 0; 253 2; 255 9; 256 2; 257 16; 
 258 2; 259 25; 260 6; 261 3; 262 6; 
 263 20; 264 9; 265 6; 266 17; 267 6; 
 268 1; 269 1; 270 1; 271 111; 272 26; 
 273 42; 274 9; 275 7; 276 1; 277 5; 
 278 75; 279 21; 280 18; 281 2; 283 2; 
 284 2; 285 2; 286 2; 287 1; 288 2; 
 289 0; 290 0; 291 13; 292 2; 293 0; 
 294 0; 295 7; 296 1; 297 0; 298 1; 
 300 2; 301 0; 302 2; 304 0; 305 18; 
 306 7; 307 6; 310 0; 311 0; 313 1; 
 317 13; 318 5; 319 36; 320 11; 321 3; 
 322 1; 323 1; 324 16; 325 3; 326 1; 
 328 2; 330 0; 331 61; 332 27; 333 19; 
 334 3; 335 1; 336 2; 337 1; 338 2; 
 339 0; 341 0; 342 1; 343 0; 344 2; 
 345 6; 346 3; 349 1; 350 1; 352 0; 
 354 3; 356 1; 357 1; 358 0; 360 13; 
 361 408; 362 155; 363 76; 364 20; 365 7; 
 366 0; 369 1; 370 1; 371 1; 372 0; 
 373 1; 376 0; 378 1; 382 1; 384 1; 
 385 2; 387 2; 389 1; 390 0; 392 1; 
 393 2; 394 1; 399 2; 401 1; 404 1; 
 406 0; 409 0; 410 5; 411 2; 412 2; 
 415 1; 416 0; 417 1; 418 1; 419 2; 
 420 2; 421 1; 424 1; 425 1; 427 1; 
 429 0; 430 1; 431 2; 432 1; 434 3; 
 435 3; 436 0; 437 3; 438 1; 439 2; 
 441 0; 446 2; 450 1; 451 5; 452 2; 
 453 1; 454 0; 455 3; 456 0; 458 0; 
 462 1; 463 1; 464 1; 467 2; 470 1; 
 473 1; 475 0; 478 0; 483 0; 484 1; 
 487 0; 489 0; 490 0; 491 0; 493 1; 
 494 1; 496 1; 500 1; 502 2; 505 0; 
 506 1; 507 1; 508 1; 510 3; 511 0; 
 515 1; 516 0; 517 1; 518 0; 519 2; 
 520 0; 521 5; 523 1; 524 1; 526 0; 
 527 0; 528 1; 529 5; 530 1; 531 1; 
 535 0; 536 2; 538 1; 541 2; 549 0; 
 550 1; 551 1; 553 2; 554 0; 555 1; 
 558 1; 559 1; 562 0; 565 0; 567 1; 
 568 2; 569 0; 570 1; 571 1; 575 1; 
 576 0; 580 0; 585 2; 589 1; 590 0; 
 592 0; 595 1; 599 2; 600 0; 

Name: M001109_A285010-101-xxx_NA_981415,62_PRED_MDN35_FAME_Androst-4-en-3,17-dione, 19-hydroxy- (1MEOX) (1TMS) BP
Synon: MST N: Androst-4-en-3,17-dione, 19-hydroxy- (1MEOX) (1TMS) BP
Synon: RI: 981415,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A285010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A285010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001109_NA_correct
Synon: METB N: 19-hydroxyandrost-4-ene-3,17-dione
Synon: METB N: 19-Hydroxyandrostenedione
Synon: METB N: Androst-4-en-3,17-dione, 19-hydroxy-
Synon: METB KEGG: C05290
Synon: METB InChI: InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1
Synon: METB InChIKey: XGUHPTGEXRHMQQ-BGJMDTOESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e3692ac0-21e0-4d30-904f-59996bcb9617.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H37NO3Si
MW: 403,631
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2515
Num Peaks: 392
 70 31; 71 33; 72 79; 76 45; 77 294; 
 78 99; 79 368; 80 70; 81 142; 82 38; 
 83 30; 84 18; 85 21; 86 13; 87 19; 
 88 33; 89 345; 90 53; 91 465; 92 82; 
 93 168; 94 55; 95 84; 96 32; 97 267; 
 98 32; 99 12; 100 10; 101 15; 102 34; 
 103 1000; 104 156; 105 272; 106 109; 107 167; 
 108 46; 109 76; 110 41; 111 17; 112 4; 
 113 6; 114 5; 115 148; 116 91; 117 173; 
 118 92; 119 154; 120 65; 121 62; 122 31; 
 123 43; 124 14; 125 6; 126 7; 127 39; 
 128 105; 129 143; 130 105; 131 104; 132 84; 
 133 64; 134 34; 135 44; 136 24; 137 30; 
 138 11; 139 14; 140 10; 141 68; 142 58; 
 143 126; 144 81; 145 83; 146 56; 150 21; 
 151 16; 152 28; 153 33; 154 34; 155 60; 
 156 68; 157 75; 158 71; 159 52; 160 40; 
 161 34; 162 18; 163 24; 164 14; 165 27; 
 166 18; 167 38; 168 38; 169 54; 170 54; 
 171 45; 172 56; 173 108; 174 27; 175 9; 
 176 12; 177 8; 178 12; 179 24; 180 22; 
 181 36; 182 39; 183 43; 184 50; 185 35; 
 186 24; 187 23; 188 12; 189 11; 190 8; 
 191 6; 192 7; 193 21; 194 19; 195 36; 
 196 42; 197 39; 198 52; 199 25; 200 12; 
 201 8; 202 11; 203 10; 204 8; 205 8; 
 206 5; 207 18; 208 21; 209 25; 210 35; 
 211 31; 212 63; 213 37; 214 12; 215 6; 
 216 5; 217 9; 218 4; 219 5; 220 5; 
 221 6; 222 33; 223 40; 224 35; 225 21; 
 226 31; 227 21; 228 11; 229 7; 230 3; 
 231 1; 232 1; 233 3; 234 3; 235 7; 
 236 24; 237 10; 238 8; 239 9; 240 51; 
 241 43; 242 14; 243 4; 244 2; 245 1; 
 246 1; 247 1; 248 1; 249 1; 250 14; 
 251 23; 252 15; 253 12; 254 24; 255 8; 
 256 6; 257 4; 258 5; 259 1; 260 0; 
 261 0; 262 0; 263 1; 264 3; 265 3; 
 266 5; 267 6; 268 35; 269 40; 270 14; 
 271 3; 272 2; 273 1; 274 0; 275 0; 
 278 0; 279 1; 280 2; 281 12; 282 40; 
 283 18; 284 5; 285 2; 286 1; 287 0; 
 288 1; 289 1; 290 0; 292 0; 293 0; 
 295 0; 297 0; 298 2; 299 7; 300 65; 
 301 16; 302 3; 306 0; 307 0; 308 0; 
 312 0; 313 26; 314 5; 315 1; 316 0; 
 322 0; 325 0; 326 1; 327 1; 328 0; 
 330 1; 331 1; 332 0; 333 1; 334 0; 
 336 0; 337 0; 338 0; 340 0; 342 2; 
 343 2; 344 1; 345 0; 346 0; 348 0; 
 349 1; 350 0; 351 0; 354 0; 355 0; 
 356 4; 357 2; 358 2; 359 2; 360 1; 
 361 1; 362 0; 363 0; 365 0; 366 0; 
 367 0; 370 0; 371 4; 372 21; 373 14; 
 374 3; 375 0; 376 0; 377 0; 378 0; 
 380 0; 381 0; 383 0; 384 0; 388 3; 
 389 0; 390 0; 391 0; 392 0; 395 0; 
 396 0; 400 0; 402 4; 403 94; 404 42; 
 405 11; 406 2; 408 0; 409 0; 412 0; 
 413 0; 414 0; 415 0; 417 0; 424 0; 
 427 0; 430 0; 432 0; 433 0; 434 0; 
 436 0; 440 0; 441 0; 442 0; 445 0; 
 446 0; 449 0; 450 1; 451 1; 452 1; 
 453 0; 460 0; 461 0; 462 0; 463 0; 
 464 0; 465 0; 467 0; 468 0; 469 0; 
 470 0; 472 0; 476 0; 477 0; 480 0; 
 481 0; 482 0; 487 0; 489 0; 490 0; 
 494 0; 496 0; 497 0; 498 1; 499 0; 
 500 0; 501 0; 502 0; 503 0; 504 0; 
 506 0; 510 0; 511 0; 513 0; 514 0; 
 517 0; 518 0; 523 0; 524 0; 527 0; 
 529 0; 534 0; 536 0; 540 0; 541 0; 
 543 0; 546 0; 549 0; 550 0; 552 0; 
 553 0; 555 0; 557 0; 558 0; 559 0; 
 560 0; 566 0; 567 0; 568 0; 571 0; 
 573 0; 575 0; 576 0; 578 0; 579 0; 
 581 0; 583 0; 585 0; 586 0; 587 0; 
 589 0; 590 0; 591 0; 592 0; 594 0; 
 597 0; 599 0; 

Name: M000000_A285012-101-xxx_NA_980997,94_PRED_MDN35_FAME_D285215
Synon: MST N: D285215
Synon: RI: 980997,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A285012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A285012-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d9d439a1-1683-42af-9f37-d999ffe3a6f6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2516
Num Peaks: 61
 70 11; 71 6; 76 31; 77 103; 78 16; 
 79 83; 81 163; 82 11; 83 19; 91 193; 
 93 188; 95 30; 96 14; 101 48; 103 672; 
 105 130; 106 11; 107 714; 108 25; 109 449; 
 115 14; 117 310; 119 47; 121 198; 123 244; 
 125 13; 129 447; 130 31; 131 40; 133 196; 
 135 56; 137 168; 143 59; 151 57; 155 8; 
 157 37; 159 27; 165 124; 169 151; 173 252; 
 175 19; 183 13; 189 60; 191 113; 198 6; 
 204 321; 205 25; 206 5; 207 54; 217 247; 
 223 1000; 224 125; 233 38; 243 23; 263 32; 
 271 27; 280 31; 281 396; 282 40; 331 128; 
 361 113; 

Name: M000000_A286001-101-xxx_NA_979836,44_PRED_MDN35_FAME_NA286001 (classified unknown)
Synon: MST N: NA286001 (classified unknown)
Synon: RI: 979836,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A286001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A286001-101-xxx_
Synon: MST SEL MASS: 219|255|401|372|396
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9f139fbc-2df1-4e86-8a96-67ccd1a45739.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2519
Num Peaks: 214
 72 14; 76 12; 77 24; 87 19; 88 12; 
 89 21; 90 7; 91 10; 92 7; 95 2; 
 101 38; 102 31; 103 105; 104 14; 105 17; 
 109 10; 115 64; 116 26; 117 33; 118 5; 
 119 14; 121 2; 128 2; 129 98; 130 14; 
 131 64; 132 12; 133 86; 134 12; 135 24; 
 136 10; 137 2; 139 2; 141 14; 142 5; 
 143 76; 144 14; 145 7; 146 10; 150 7; 
 151 17; 157 19; 158 7; 160 19; 161 26; 
 163 19; 164 2; 165 7; 166 5; 167 17; 
 169 79; 170 14; 171 7; 173 2; 175 31; 
 176 10; 177 10; 178 12; 179 12; 181 5; 
 182 2; 183 2; 184 2; 185 2; 189 21; 
 190 14; 191 74; 192 24; 193 72; 194 7; 
 201 7; 203 50; 204 41; 205 19; 206 53; 
 208 2; 209 5; 215 24; 216 12; 217 126; 
 218 43; 219 1000; 220 186; 221 31; 223 2; 
 227 2; 229 10; 231 7; 232 5; 233 10; 
 234 5; 236 31; 237 5; 239 21; 240 5; 
 242 2; 243 33; 244 14; 245 7; 246 10; 
 247 10; 249 17; 250 5; 254 10; 255 234; 
 256 64; 257 55; 258 12; 259 14; 260 2; 
 261 2; 263 2; 266 2; 267 21; 268 5; 
 271 26; 272 10; 273 10; 274 2; 275 2; 
 277 2; 283 12; 284 5; 285 2; 286 2; 
 289 2; 291 2; 292 5; 293 36; 294 14; 
 295 2; 300 2; 303 2; 305 14; 306 2; 
 307 2; 308 12; 316 2; 318 2; 319 7; 
 323 5; 324 2; 325 12; 329 5; 330 2; 
 331 5; 332 5; 334 5; 335 2; 336 2; 
 340 2; 349 2; 358 5; 360 7; 361 55; 
 362 26; 363 5; 364 5; 371 2; 372 45; 
 373 29; 374 14; 375 10; 376 5; 378 2; 
 381 36; 382 24; 383 5; 388 2; 390 2; 
 391 2; 395 2; 396 62; 397 21; 398 5; 
 399 2; 400 5; 401 67; 402 29; 403 10; 
 404 2; 407 2; 413 2; 414 2; 433 2; 
 442 2; 447 10; 448 7; 449 5; 450 2; 
 452 2; 459 2; 461 2; 467 2; 469 2; 
 475 5; 476 2; 486 2; 490 5; 491 19; 
 492 17; 493 5; 494 2; 496 2; 500 2; 
 503 2; 509 2; 518 2; 520 2; 532 2; 
 534 5; 545 12; 546 7; 565 2; 

Name: M000000_A286002-101-xxx_NA_979437,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 979437,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A286002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A286002-101-xxx_
Synon: MST SEL MASS: 160|480|204|319|361
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5dd0cbcd-4ec2-49c7-a492-3902b05f229e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2520
Num Peaks: 94
 72 34; 76 76; 88 16; 89 159; 90 22; 
 100 81; 101 128; 102 61; 103 434; 104 34; 
 105 129; 114 35; 115 37; 116 54; 117 182; 
 118 39; 129 498; 130 72; 131 113; 133 187; 
 134 30; 142 26; 143 66; 144 18; 145 36; 
 155 52; 156 17; 157 56; 158 26; 160 371; 
 161 154; 162 41; 163 53; 169 296; 170 50; 
 171 28; 176 19; 189 106; 190 35; 191 181; 
 192 29; 201 15; 203 42; 204 1000; 205 287; 
 206 106; 208 14; 215 19; 216 34; 217 407; 
 218 111; 228 30; 230 29; 231 43; 234 23; 
 241 25; 242 16; 243 112; 244 31; 245 24; 
 246 20; 247 25; 259 22; 260 13; 262 25; 
 271 104; 272 31; 275 23; 276 13; 277 56; 
 278 27; 291 27; 301 17; 302 14; 303 14; 
 305 51; 306 21; 307 21; 318 18; 319 91; 
 320 27; 321 19; 360 21; 361 451; 362 174; 
 363 78; 364 27; 365 16; 390 20; 391 18; 
 451 25; 452 23; 453 17; 480 34; 

Name: M000000_A286003-101-xxx_NA_981066,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 981066,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A286003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A286003-101-xxx_
Synon: MST SEL MASS: 202|538|217|133|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e6680493-cc48-4945-ba8e-e6408ad599b6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2521
Num Peaks: 49
 72 17; 76 21; 77 102; 78 24; 79 28; 
 83 9; 85 19; 89 38; 99 9; 102 21; 
 103 161; 105 54; 113 14; 115 17; 117 57; 
 118 9; 119 9; 129 59; 130 38; 131 38; 
 133 47; 134 9; 136 12; 143 24; 144 12; 
 156 14; 169 9; 189 19; 191 12; 192 12; 
 200 38; 201 12; 202 1000; 203 177; 204 78; 
 205 21; 206 9; 207 17; 217 156; 218 24; 
 221 21; 243 9; 305 21; 306 9; 361 12; 
 538 38; 539 33; 540 12; 541 12; 

Name: M000254_A286004-101-xxx_NA_981988,81_PRED_MDN35_FAME_NA286004 (classified unknown)
Synon: MST N: NA286004 (classified unknown)
Synon: RI: 981988,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A286004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A286004-101-xxx_
Synon: MST SEL MASS: 357|372|217|149|262
Synon: METB: M000254_(5.alpha.)-_preferred
Synon: METB N: (5alpha)-cholestane
Synon: METB N: 5alpha-cholestane
Synon: METB N: 5-alpha-cholestane
Synon: METB N: 5alpha-Cholestane
Synon: METB N: 5-alpha-Cholestane
Synon: METB N: alpha-cholestane
Synon: METB N: Cholestane, (5-alpha)-
Synon: METB N: Cholestane, 5-alpha-
Synon: METB CAS: 481-21-0
Synon: METB MAPMAN: 5-alpha-Cholestane
Synon: METB InChI: InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21-,22+,23-,24+,25+,26+,27-/m1/s1
Synon: METB InChIKey: XIIAYQZJNBULGD-XWLABEFZSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9b6b3b63-a52f-477b-9b7b-0a2dce5d91d4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H48
MW: 372,671
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2522
Num Peaks: 185
 71 53; 79 207; 81 336; 82 76; 83 97; 
 88 25; 93 173; 94 53; 95 334; 96 58; 
 97 73; 101 4; 102 4; 103 9; 104 5; 
 105 90; 106 23; 107 177; 108 123; 109 269; 
 110 33; 111 26; 112 4; 113 3; 115 10; 
 116 5; 117 31; 118 4; 119 53; 120 26; 
 121 211; 122 145; 123 138; 124 14; 125 8; 
 126 3; 127 5; 128 6; 129 5; 130 5; 
 131 13; 132 6; 133 47; 134 29; 135 190; 
 136 45; 137 55; 138 6; 139 3; 140 3; 
 141 3; 142 9; 143 3; 145 7; 146 9; 
 150 138; 151 48; 152 11; 153 4; 155 4; 
 157 4; 159 11; 160 6; 161 65; 162 84; 
 163 61; 164 13; 165 10; 166 10; 167 3; 
 171 8; 172 2; 173 9; 174 5; 175 117; 
 176 31; 177 23; 178 7; 179 5; 180 3; 
 181 3; 185 3; 186 3; 187 6; 188 4; 
 189 51; 190 24; 191 13; 192 18; 193 6; 
 194 3; 201 19; 202 5; 203 217; 204 54; 
 205 11; 206 4; 207 6; 208 6; 209 3; 
 214 6; 215 11; 216 23; 217 1000; 218 377; 
 219 86; 220 12; 221 21; 222 3; 229 4; 
 230 3; 231 18; 232 56; 233 13; 234 3; 
 235 8; 242 11; 243 7; 244 28; 245 10; 
 246 5; 247 6; 248 3; 252 18; 257 10; 
 258 6; 259 12; 260 6; 261 8; 262 108; 
 263 23; 264 5; 271 3; 273 3; 275 13; 
 276 5; 277 5; 283 2; 285 6; 286 3; 
 287 6; 288 3; 289 5; 290 3; 300 11; 
 301 5; 302 10; 303 5; 304 3; 315 12; 
 316 7; 317 4; 330 4; 343 6; 344 3; 
 352 9; 355 6; 356 12; 357 340; 358 118; 
 359 93; 360 9; 368 3; 369 3; 371 5; 
 372 81; 373 80; 374 28; 375 5; 390 8; 
 416 9; 434 7; 442 7; 463 8; 473 9; 
 478 6; 493 8; 494 6; 510 7; 511 6; 
 524 9; 534 8; 556 7; 560 8; 575 7; 

Name: M000000_A286005-101-xxx_NA_982494,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 982494,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A286005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A286005-101-xxx_
Synon: MST SEL MASS: 312|361|450|225|297
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/534cc6e7-4923-4b6a-bffd-5e6b86483a26.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2523
Num Peaks: 36
 103 417; 117 184; 129 404; 131 99; 133 151; 
 143 79; 151 99; 155 85; 157 99; 169 384; 
 189 99; 191 211; 204 238; 205 145; 217 756; 
 218 145; 219 79; 221 66; 223 79; 225 252; 
 229 79; 231 66; 243 290; 244 66; 245 79; 
 271 257; 272 66; 297 178; 312 472; 313 126; 
 319 112; 331 79; 361 1000; 362 282; 363 145; 
 450 46; 

Name: M001112_A286009-101-xxx_NA_1046874,94_TRUE_MDN35_FAME_Estrone, 2-methoxy- (1MEOX) (1TMS) MP
Synon: MST N: Estrone, 2-methoxy- (1MEOX) (1TMS) MP
Synon: RI: 1046874,94
Synon: RI MDN35 FAME: TRUE
Synon: MST: A286009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A286009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001112_NA_correct
Synon: METB N: 2-methoxyestrone
Synon: METB N: 3=hydroxy-2-methoxyestra-1,3,5(10)-trien-17-one
Synon: METB N: Estrone, 2-methoxy-
Synon: METB KEGG: C05299
Synon: METB InChI: InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1
Synon: METB InChIKey: WHEUWNKSCXYKBU-QPWUGHHJSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bdf0edb5-e43f-47d5-9774-5838156205f4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H35NO3Si
MW: 401,615
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2524
Num Peaks: 349
 70 135; 71 45; 72 52; 76 78; 77 381; 
 78 118; 79 395; 80 122; 81 179; 82 210; 
 83 138; 84 298; 85 40; 86 35; 87 43; 
 88 24; 89 304; 90 43; 91 314; 92 61; 
 93 145; 94 178; 95 115; 96 200; 97 36; 
 98 44; 99 29; 100 30; 101 82; 102 78; 
 103 209; 104 53; 105 133; 106 79; 107 239; 
 108 222; 109 86; 110 94; 111 28; 112 50; 
 113 38; 114 69; 115 402; 116 102; 117 111; 
 118 45; 119 80; 120 99; 121 69; 122 131; 
 123 48; 124 89; 125 26; 126 318; 127 171; 
 128 275; 129 245; 130 69; 131 227; 132 69; 
 133 71; 134 100; 135 93; 136 95; 137 58; 
 138 193; 139 63; 140 51; 141 189; 142 76; 
 143 91; 144 53; 145 102; 146 47; 150 25; 
 151 54; 152 104; 153 88; 154 44; 155 79; 
 156 81; 157 104; 158 38; 159 56; 160 33; 
 161 73; 162 55; 163 65; 164 30; 165 86; 
 166 64; 167 54; 168 25; 169 48; 170 327; 
 171 82; 172 23; 173 91; 174 71; 175 60; 
 176 25; 177 75; 178 103; 179 323; 180 76; 
 181 59; 182 21; 183 33; 184 17; 185 81; 
 186 118; 187 103; 188 41; 189 97; 190 33; 
 191 33; 192 139; 193 86; 194 31; 195 36; 
 196 16; 197 30; 198 18; 199 72; 200 44; 
 201 121; 202 45; 203 178; 204 203; 205 219; 
 206 63; 207 107; 208 30; 209 352; 210 83; 
 211 46; 212 22; 213 28; 214 17; 215 60; 
 216 223; 217 324; 218 387; 219 126; 220 44; 
 221 26; 222 26; 223 70; 224 24; 225 24; 
 226 13; 227 24; 228 16; 229 189; 230 155; 
 231 214; 232 152; 233 72; 234 29; 235 284; 
 236 71; 237 31; 238 13; 239 19; 240 19; 
 241 36; 242 47; 243 68; 244 80; 245 47; 
 246 25; 247 73; 248 176; 249 69; 250 28; 
 251 14; 252 10; 253 35; 254 32; 255 46; 
 256 37; 257 83; 258 54; 259 156; 260 52; 
 261 327; 262 119; 263 38; 264 12; 265 10; 
 266 20; 267 29; 268 30; 269 33; 270 24; 
 271 31; 272 19; 273 29; 274 42; 275 22; 
 276 11; 277 5; 278 8; 279 10; 280 14; 
 281 24; 282 30; 283 42; 284 30; 285 39; 
 286 37; 287 32; 288 18; 289 12; 290 5; 
 291 4; 292 4; 293 6; 294 9; 295 11; 
 296 18; 297 26; 298 21; 299 20; 300 14; 
 301 43; 302 18; 303 7; 304 3; 305 3; 
 306 4; 307 6; 308 6; 309 7; 310 13; 
 311 27; 312 32; 313 57; 314 38; 315 24; 
 316 85; 317 27; 318 8; 319 3; 320 3; 
 321 6; 322 11; 323 23; 324 22; 325 16; 
 326 15; 327 12; 328 13; 329 8; 330 5; 
 331 3; 332 2; 333 1; 334 2; 335 2; 
 336 2; 337 4; 338 14; 339 24; 340 59; 
 341 50; 342 75; 343 31; 344 12; 345 5; 
 346 2; 347 1; 348 1; 349 1; 350 1; 
 351 3; 352 4; 353 34; 354 27; 355 15; 
 356 11; 357 6; 358 8; 359 6; 360 3; 
 361 2; 362 2; 363 2; 364 2; 365 1; 
 366 1; 367 2; 368 7; 369 22; 370 150; 
 371 321; 372 184; 373 62; 374 17; 375 4; 
 376 1; 377 2; 378 3; 379 3; 380 3; 
 381 4; 382 4; 383 4; 384 4; 385 6; 
 386 77; 387 51; 388 18; 389 6; 390 3; 
 391 3; 392 4; 393 5; 394 5; 395 4; 
 396 3; 397 4; 398 3; 399 8; 400 54; 
 401 1000; 402 381; 403 112; 404 24; 405 4; 
 406 1; 407 0; 409 0; 410 0; 411 0; 
 412 0; 413 0; 414 0; 415 0; 425 0; 
 426 0; 427 0; 428 0; 429 0; 430 0; 
 446 0; 447 0; 467 0; 552 0; 

Name: M001113_A286010-101-xxx_NA_1017066,06_TRUE_MDN35_FAME_Pregn-5-ene-3beta-ol-20-one (1MEOX) (1TMS) MP
Synon: MST N: Pregn-5-ene-3beta-ol-20-one (1MEOX) (1TMS) MP
Synon: RI: 1017066,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A286010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A286010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001113_NA_correct
Synon: METB N: (3BETA)-3-HYDROXYPREGN-5-EN-20-ONE
Synon: METB N: 3beta-Hydroxy-5-pregnen-20-one
Synon: METB N: 3beta-hydroxypregn-5-en-20-one
Synon: METB N: 5-Pregnen-3beta-ol-20-one
Synon: METB N: Pregn-5-ene-3beta-ol-20-one
Synon: METB N: pregnenolone
Synon: METB CAS: 145-13-1
Synon: METB KEGG: C01953
Synon: METB InChI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
Synon: METB InChIKey: ORNBQBCIOKFOEO-QGVNFLHTSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/086f1628-a3d5-4840-9f5c-ae95d96b8332.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H43NO2Si
MW: 417,701
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2525
Num Peaks: 339
 70 660; 71 55; 72 35; 76 64; 77 230; 
 78 51; 79 349; 80 64; 81 242; 82 100; 
 83 55; 84 68; 85 25; 86 18; 87 699; 
 88 114; 89 43; 90 10; 91 494; 92 71; 
 93 245; 94 77; 95 137; 96 55; 97 22; 
 98 44; 99 24; 100 1000; 101 100; 102 16; 
 103 57; 104 29; 105 355; 106 66; 107 167; 
 108 56; 109 54; 110 21; 111 10; 112 19; 
 113 90; 114 47; 115 127; 116 43; 117 153; 
 118 45; 119 201; 120 98; 121 87; 122 29; 
 123 17; 124 16; 125 6; 126 27; 127 35; 
 128 89; 129 539; 130 100; 131 198; 132 57; 
 133 115; 134 65; 135 60; 136 23; 137 8; 
 138 15; 139 7; 140 7; 141 65; 142 45; 
 143 160; 144 52; 145 176; 146 46; 150 10; 
 151 8; 152 27; 153 24; 154 19; 155 67; 
 156 29; 157 116; 158 112; 159 122; 160 37; 
 161 31; 162 10; 163 7; 164 9; 165 23; 
 166 22; 167 24; 168 21; 169 76; 170 22; 
 171 63; 172 22; 173 43; 174 19; 175 13; 
 176 9; 177 5; 178 13; 179 14; 180 12; 
 181 33; 182 19; 183 87; 184 22; 185 42; 
 186 18; 187 26; 188 13; 189 12; 190 6; 
 191 4; 192 7; 193 11; 194 10; 195 34; 
 196 18; 197 127; 198 30; 199 39; 200 14; 
 201 12; 202 7; 203 4; 204 4; 205 3; 
 206 15; 207 12; 208 8; 209 50; 210 16; 
 211 28; 212 12; 213 53; 214 15; 215 15; 
 216 5; 217 4; 218 3; 219 3; 220 5; 
 221 5; 222 4; 223 76; 224 21; 225 16; 
 226 7; 227 6; 228 13; 229 5; 230 2; 
 231 1; 232 2; 233 3; 234 8; 235 4; 
 236 3; 237 22; 238 10; 239 189; 240 54; 
 241 65; 242 20; 243 4; 244 2; 245 2; 
 246 2; 247 2; 248 7; 249 5; 250 3; 
 251 5; 252 5; 253 11; 254 12; 255 16; 
 256 18; 257 11; 258 4; 259 2; 260 5; 
 261 2; 262 1; 263 2; 264 4; 265 7; 
 266 4; 267 2; 268 6; 269 3; 270 3; 
 271 2; 272 3; 273 2; 274 1; 275 1; 
 276 1; 277 1; 278 1; 279 25; 280 20; 
 281 11; 282 4; 283 1; 284 2; 285 2; 
 286 4; 287 9; 288 59; 289 15; 290 2; 
 291 1; 292 1; 293 0; 294 2; 295 2; 
 296 68; 297 21; 298 5; 299 4; 300 1; 
 301 1; 302 1; 303 1; 304 1; 305 0; 
 306 0; 308 0; 309 0; 310 0; 311 1; 
 312 110; 313 29; 314 5; 315 3; 316 1; 
 317 1; 318 1; 319 1; 320 0; 321 0; 
 322 0; 325 0; 326 4; 327 17; 328 7; 
 329 5; 330 3; 331 6; 332 2; 333 1; 
 334 0; 335 0; 336 0; 337 0; 338 0; 
 339 0; 340 0; 341 0; 342 1; 343 1; 
 344 2; 345 1; 346 1; 347 0; 348 0; 
 349 0; 350 0; 351 0; 352 0; 353 0; 
 354 0; 355 1; 356 1; 357 1; 358 3; 
 359 2; 360 1; 361 0; 362 1; 363 0; 
 364 0; 365 0; 366 0; 367 0; 368 0; 
 369 1; 370 3; 371 2; 372 2; 373 1; 
 374 1; 375 1; 376 0; 377 0; 378 0; 
 379 0; 380 0; 381 0; 382 0; 383 0; 
 384 1; 385 5; 386 91; 387 48; 388 15; 
 389 4; 390 1; 391 0; 395 0; 398 0; 
 399 0; 400 0; 401 2; 402 67; 403 27; 
 404 8; 405 2; 406 0; 407 0; 408 0; 
 409 0; 410 0; 411 0; 412 0; 413 0; 
 414 0; 415 1; 416 3; 417 17; 418 7; 
 419 2; 420 0; 426 0; 550 0; 

Name: M000831_A286011-101-xxx_NA_979833,12_TRUE_MDN35_FAME_Epicatechin (5TMS)
Synon: MST N: Epicatechin (5TMS)
Synon: RI: 979833,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A286011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A286011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000831_DL-_correct
Synon: METB N: (&#8722;)-Epicatechin
Synon: METB N: (-)- Epicatechin
Synon: METB N: (-) epicatechine
Synon: METB N: (-)-3 3´ 4´ 5 7-Pentahydroxyflavan
Synon: METB N: (-)-3,3´,4´,5,7-Pentahydroxyflavan
Synon: METB N: ()-Catechin hydrate
Synon: METB N: (-)-epicatechin
Synon: METB N: (-)-Epicatechin
Synon: METB N: (+)-3 3' 4' 5 7-Pentahydroxyflavan
Synon: METB N: (+)-3,3´,4´,5,7-Pentahydroxyflavan
Synon: METB N: (+)-Catechin hydrate
Synon: METB N: (+)-epicatechin
Synon: METB N: (+)-Epicatechin
Synon: METB N: (+/-)-Catechin
Synon: METB N: (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
Synon: METB N: (2S,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
Synon: METB N: (2S,3S)-2-(3,4-Dihydroxy-phenyl)-chroman-3,5,7-triol
Synon: METB N: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Synon: METB N: 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-cis)-
Synon: METB N: 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-
Synon: METB N: Catechin
Synon: METB N: Epicatechin
Synon: METB N: Flavan-3-ol, 5,7,3',4'-tetrahydroxy-
Synon: METB N: Flavan-3-ol, 5,7,3´,4´-tetrahydroxy-
Synon: METB N: trans-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
Synon: METB CAS: 7295-85-4
Synon: METB KEGG: C06562
Synon: METB InChI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2
Synon: METB InChIKey: PFTAWBLQPZVEMU-UHFFFAOYSA-N
Synon: METB CLASS: Flavonoid
Synon: METB: M000831_(+)-_rare
Synon: METB N: (&#8722;)-Epicatechin
Synon: METB N: (-)- Epicatechin
Synon: METB N: (-) epicatechine
Synon: METB N: (-)-3 3´ 4´ 5 7-Pentahydroxyflavan
Synon: METB N: (-)-3,3´,4´,5,7-Pentahydroxyflavan
Synon: METB N: ()-Catechin hydrate
Synon: METB N: (-)-epicatechin
Synon: METB N: (-)-Epicatechin
Synon: METB N: (+)-3 3' 4' 5 7-Pentahydroxyflavan
Synon: METB N: (+)-3,3´,4´,5,7-Pentahydroxyflavan
Synon: METB N: (+)-Catechin hydrate
Synon: METB N: (+)-epicatechin
Synon: METB N: (+)-Epicatechin
Synon: METB N: (+/-)-Catechin
Synon: METB N: (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
Synon: METB N: (2S,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
Synon: METB N: (2S,3S)-2-(3,4-Dihydroxy-phenyl)-chroman-3,5,7-triol
Synon: METB N: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Synon: METB N: 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-cis)-
Synon: METB N: 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-
Synon: METB N: Catechin
Synon: METB N: Epicatechin
Synon: METB N: Flavan-3-ol, 5,7,3',4'-tetrahydroxy-
Synon: METB N: Flavan-3-ol, 5,7,3´,4´-tetrahydroxy-
Synon: METB N: trans-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
Synon: METB CAS: 35323-91-2
Synon: METB KEGG: C06562
Synon: METB InChI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1
Synon: METB InChIKey: PFTAWBLQPZVEMU-ZFWWWQNUSA-N
Synon: METB CLASS: Flavonoid
Synon: METB: M000831_(-)-_correct
Synon: METB N: (&#8722;)-Epicatechin
Synon: METB N: (-)- Epicatechin
Synon: METB N: (-) epicatechine
Synon: METB N: (-)-3 3´ 4´ 5 7-Pentahydroxyflavan
Synon: METB N: (-)-3,3´,4´,5,7-Pentahydroxyflavan
Synon: METB N: ()-Catechin hydrate
Synon: METB N: (-)-epicatechin
Synon: METB N: (-)-Epicatechin
Synon: METB N: (+)-3 3' 4' 5 7-Pentahydroxyflavan
Synon: METB N: (+)-3,3´,4´,5,7-Pentahydroxyflavan
Synon: METB N: (+)-Catechin hydrate
Synon: METB N: (+)-epicatechin
Synon: METB N: (+)-Epicatechin
Synon: METB N: (+/-)-Catechin
Synon: METB N: (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
Synon: METB N: (2S,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
Synon: METB N: (2S,3S)-2-(3,4-Dihydroxy-phenyl)-chroman-3,5,7-triol
Synon: METB N: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Synon: METB N: 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-cis)-
Synon: METB N: 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-
Synon: METB N: Catechin
Synon: METB N: Epicatechin
Synon: METB N: Flavan-3-ol, 5,7,3',4'-tetrahydroxy-
Synon: METB N: Flavan-3-ol, 5,7,3´,4´-tetrahydroxy-
Synon: METB N: trans-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
Synon: METB CAS: 490-46-0
Synon: METB KEGG: C06562
Synon: METB InChI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
Synon: METB InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
Synon: METB CLASS: Flavonoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c3605fb5-b63f-4d6f-8906-d1f1d5418c8f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C30H54O6Si5
MW: 651,174
CAS#: 89267-68-5
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2526
Num Peaks: 369
 70 7; 71 14; 72 37; 76 67; 77 232; 
 78 39; 79 23; 80 1; 82 3; 83 14; 
 85 12; 86 2; 87 7; 88 4; 89 16; 
 90 3; 91 40; 92 4; 93 6; 95 7; 
 96 2; 97 6; 98 1; 99 21; 100 2; 
 101 7; 102 5; 103 53; 104 10; 105 26; 
 106 6; 107 5; 109 7; 110 2; 111 4; 
 113 2; 115 32; 116 6; 117 42; 118 5; 
 119 36; 120 5; 121 9; 122 2; 123 4; 
 125 4; 126 1; 127 6; 128 9; 129 19; 
 130 5; 131 47; 132 9; 133 146; 134 14; 
 135 32; 136 5; 137 8; 138 2; 139 3; 
 141 7; 142 2; 143 9; 144 3; 145 11; 
 146 3; 150 9; 151 14; 152 4; 153 5; 
 155 3; 156 1; 157 5; 158 3; 159 5; 
 160 5; 161 15; 162 6; 163 23; 164 6; 
 165 18; 166 9; 167 6; 168 2; 169 3; 
 170 1; 171 3; 172 1; 173 7; 174 4; 
 175 10; 176 5; 177 23; 178 23; 179 543; 
 180 92; 181 30; 182 4; 183 20; 184 3; 
 185 5; 186 2; 187 4; 188 2; 189 13; 
 190 8; 191 109; 192 25; 193 66; 194 13; 
 195 16; 196 4; 197 3; 198 1; 199 2; 
 200 1; 201 4; 202 3; 203 24; 204 8; 
 205 18; 206 26; 207 43; 208 11; 209 17; 
 210 5; 211 5; 212 2; 213 2; 214 1; 
 215 3; 216 3; 217 9; 218 4; 219 14; 
 220 8; 221 15; 222 6; 223 21; 224 6; 
 225 6; 226 2; 227 2; 228 1; 229 3; 
 230 1; 231 2; 232 2; 233 12; 234 4; 
 235 20; 236 8; 237 18; 238 8; 239 18; 
 240 7; 241 4; 242 2; 243 2; 244 1; 
 245 3; 246 2; 247 7; 248 3; 249 120; 
 250 31; 251 34; 252 13; 253 24; 254 16; 
 255 7; 256 3; 257 2; 258 1; 259 2; 
 260 1; 261 4; 262 2; 263 8; 264 6; 
 265 72; 266 20; 267 205; 268 47; 269 23; 
 270 5; 271 2; 273 2; 274 2; 275 2; 
 276 1; 277 6; 278 4; 279 14; 280 123; 
 281 67; 282 26; 283 41; 284 11; 285 6; 
 286 2; 289 2; 290 2; 291 7; 292 4; 
 293 17; 294 16; 295 12; 296 4; 297 3; 
 298 2; 299 1; 300 1; 301 1; 302 1; 
 303 2; 304 1; 305 3; 306 2; 307 9; 
 308 6; 309 7; 310 4; 311 5; 312 3; 
 313 2; 314 3; 315 2; 316 1; 317 2; 
 318 4; 319 3; 320 2; 321 3; 322 3; 
 323 5; 324 4; 325 7; 326 5; 327 5; 
 328 3; 329 2; 330 2; 331 3; 332 2; 
 333 2; 335 2; 336 2; 337 5; 338 7; 
 339 12; 340 10; 341 6; 342 4; 343 3; 
 347 3; 350 1; 351 2; 352 5; 353 15; 
 354 30; 355 396; 356 183; 357 77; 358 19; 
 359 7; 360 2; 363 2; 365 3; 366 10; 
 367 79; 368 1000; 369 370; 370 168; 371 38; 
 372 9; 373 2; 374 2; 377 1; 381 4; 
 382 10; 383 48; 384 21; 385 10; 386 3; 
 387 1; 390 1; 391 2; 393 2; 395 3; 
 396 2; 397 2; 398 1; 399 2; 400 1; 
 401 1; 402 1; 403 1; 406 0; 409 1; 
 410 1; 411 1; 412 1; 413 1; 414 1; 
 415 1; 416 1; 417 1; 418 1; 420 1; 
 421 1; 422 1; 423 1; 424 2; 425 2; 
 426 3; 427 1; 428 1; 429 1; 431 2; 
 442 2; 443 2; 445 2; 454 1; 456 2; 
 459 3; 460 2; 461 7; 463 2; 471 5; 
 472 3; 473 2; 476 4; 477 1; 486 3; 
 487 16; 488 8; 489 4; 490 2; 493 1; 
 500 1; 505 2; 506 1; 508 1; 511 1; 
 517 1; 521 1; 532 2; 535 1; 537 1; 
 541 1; 544 2; 548 2; 551 1; 555 1; 
 560 11; 561 7; 562 4; 565 2; 568 1; 
 571 1; 577 4; 578 4; 580 1; 585 3; 
 591 2; 593 2; 594 1; 599 1; 

Name: M001082_A286012-101-xxx_NA_984892,31_TRUE_MDN35_FAME_Piceatannol (4TMS) MP
Synon: MST N: Piceatannol (4TMS) MP
Synon: RI: 984892,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A286012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A286012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001082_NA_correct
Synon: METB N: (E)-4-[2-(3,5Dihydroxyphenyl)ethenyl]1,2-benzenediol
Synon: METB N: 3,3',4,5'- Tetrahydroxy- trans- stilbene
Synon: METB N: 3,3',4'5-Tetrahydroxystilbene
Synon: METB N: 3,5,3',4'-tetrahydroxystilbene
Synon: METB N: 3-hydroxyresveratol
Synon: METB N: 4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol
Synon: METB N: 4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,2-diol
Synon: METB N: piceatannol
Synon: METB N: Piceatannol
Synon: METB CAS: 10083-24-6
Synon: METB KEGG: C05901
Synon: METB InChI: InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+
Synon: METB InChIKey: CDRPUGZCRXZLFL-OWOJBTEDSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1eef4f2a-6c16-4509-87ba-d4a7edd52804.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H44O4Si4
MW: 532,968
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2527
Num Peaks: 439
 70 16; 71 19; 72 53; 76 48; 77 45; 
 78 5; 79 8; 81 5; 83 25; 84 8; 
 85 24; 86 8; 87 26; 89 22; 91 37; 
 92 5; 93 8; 94 3; 95 8; 96 4; 
 97 9; 99 28; 100 5; 101 12; 102 8; 
 103 58; 104 11; 105 57; 106 6; 107 8; 
 109 7; 110 3; 111 8; 112 4; 113 11; 
 114 4; 115 82; 116 12; 117 48; 118 9; 
 119 65; 120 9; 121 13; 122 3; 123 5; 
 125 4; 127 19; 128 20; 129 43; 130 7; 
 131 137; 132 22; 133 337; 134 46; 135 56; 
 136 8; 137 9; 139 12; 140 5; 141 18; 
 142 4; 143 19; 144 3; 145 17; 146 5; 
 150 21; 151 31; 152 29; 153 17; 154 6; 
 155 14; 156 3; 157 9; 159 7; 160 4; 
 161 14; 162 8; 163 36; 164 16; 165 57; 
 166 16; 167 16; 168 4; 169 8; 170 3; 
 171 8; 173 11; 174 4; 175 15; 176 20; 
 177 40; 178 60; 179 131; 180 23; 181 19; 
 182 5; 183 9; 184 4; 185 10; 186 11; 
 187 12; 188 7; 189 66; 190 28; 191 107; 
 192 27; 193 104; 194 21; 195 29; 196 6; 
 197 7; 198 3; 199 6; 200 4; 201 13; 
 202 28; 203 60; 204 19; 205 46; 206 12; 
 207 120; 208 27; 209 34; 210 10; 211 7; 
 212 3; 213 4; 214 2; 215 11; 216 11; 
 217 17; 218 6; 219 30; 220 10; 221 25; 
 222 15; 223 47; 224 14; 225 11; 226 3; 
 227 4; 228 2; 229 10; 230 3; 231 6; 
 232 3; 233 20; 234 10; 235 30; 236 19; 
 237 38; 238 12; 239 17; 240 8; 241 8; 
 242 3; 243 8; 244 3; 245 6; 246 3; 
 247 26; 248 9; 249 24; 250 11; 251 29; 
 252 13; 253 61; 254 19; 255 10; 256 4; 
 257 5; 258 3; 259 7; 260 3; 261 15; 
 262 6; 263 25; 264 13; 265 30; 266 24; 
 267 43; 268 14; 269 13; 270 4; 271 5; 
 272 2; 273 5; 274 3; 275 5; 276 3; 
 277 22; 278 11; 279 45; 280 18; 281 34; 
 282 13; 283 16; 284 5; 285 6; 286 2; 
 287 3; 288 2; 289 3; 290 3; 291 10; 
 292 4; 293 16; 294 8; 295 20; 296 9; 
 297 19; 298 7; 299 6; 300 3; 301 3; 
 302 2; 303 3; 304 2; 305 4; 306 3; 
 307 12; 308 7; 309 17; 310 10; 311 34; 
 312 13; 313 12; 314 4; 315 5; 316 2; 
 317 4; 318 2; 319 4; 320 2; 321 13; 
 322 7; 323 29; 324 14; 325 19; 326 9; 
 327 15; 328 7; 329 5; 330 2; 331 3; 
 332 1; 333 3; 334 2; 335 4; 336 3; 
 337 17; 338 12; 339 45; 340 19; 341 33; 
 342 20; 343 10; 344 4; 345 2; 346 1; 
 347 3; 348 2; 349 3; 350 2; 351 9; 
 352 7; 353 17; 354 29; 355 43; 356 16; 
 357 8; 358 3; 359 2; 361 3; 362 2; 
 363 3; 364 3; 365 5; 366 4; 367 14; 
 368 8; 369 15; 370 9; 371 7; 372 3; 
 373 2; 374 1; 375 1; 377 2; 378 2; 
 379 5; 380 4; 381 7; 382 4; 383 6; 
 384 4; 385 9; 386 5; 387 3; 388 1; 
 391 1; 392 1; 393 2; 394 2; 395 13; 
 396 9; 397 10; 398 6; 399 7; 400 5; 
 401 13; 402 8; 403 4; 404 2; 407 1; 
 408 1; 409 3; 410 3; 411 18; 412 14; 
 413 15; 414 9; 415 6; 416 2; 418 1; 
 420 1; 421 1; 422 1; 423 1; 424 1; 
 425 3; 426 4; 427 16; 428 16; 429 78; 
 430 36; 431 27; 432 13; 433 5; 434 2; 
 435 1; 436 1; 437 1; 439 1; 440 2; 
 441 7; 442 19; 443 81; 444 74; 445 33; 
 446 14; 447 5; 448 2; 454 1; 455 1; 
 456 1; 457 5; 458 8; 459 31; 460 18; 
 461 8; 462 3; 463 1; 469 1; 470 1; 
 471 1; 472 1; 473 1; 474 1; 475 1; 
 476 1; 477 1; 478 1; 479 1; 480 1; 
 481 1; 482 1; 483 1; 484 2; 485 2; 
 486 2; 487 2; 488 2; 489 2; 490 2; 
 491 2; 492 2; 493 2; 494 2; 495 2; 
 496 2; 497 1; 498 1; 499 2; 500 2; 
 501 2; 502 2; 503 1; 504 2; 505 1; 
 506 1; 507 1; 508 1; 510 1; 515 2; 
 516 6; 517 32; 518 28; 519 14; 520 5; 
 521 1; 525 0; 526 1; 527 2; 528 4; 
 529 11; 530 43; 531 234; 532 1000; 533 613; 
 534 314; 535 112; 536 34; 537 9; 538 2; 
 539 1; 541 0; 545 0; 558 0; 559 0; 
 560 0; 561 0; 562 0; 563 0; 564 0; 
 565 0; 582 0; 583 0; 584 0; 

Name: M000000_A286014-101-xxx_NA_983339,19_PRED_MDN35_FAME_D283884
Synon: MST N: D283884
Synon: RI: 983339,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A286014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A286014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/84746cbc-7be9-464b-b5b2-832dc71684aa.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2528
Num Peaks: 228
 71 4; 72 13; 76 6; 77 7; 78 4; 
 81 2; 83 17; 84 2; 87 2; 88 6; 
 89 2; 91 2; 96 4; 98 1; 99 4; 
 100 1; 101 6; 102 31; 103 22; 104 2; 
 105 3; 107 2; 114 2; 116 4; 117 12; 
 118 2; 123 1; 128 2; 129 20; 130 4; 
 131 22; 133 40; 134 6; 139 1; 141 3; 
 142 2; 143 75; 144 6; 145 3; 146 5; 
 150 4; 154 1; 155 1; 157 5; 158 2; 
 161 4; 163 1; 164 1; 167 1; 168 2; 
 169 9; 171 2; 173 1; 175 11; 176 1; 
 177 6; 181 1; 183 1; 185 2; 187 3; 
 189 17; 191 32; 192 7; 194 1; 197 1; 
 203 19; 204 12; 205 7; 207 19; 209 2; 
 210 1; 216 2; 217 108; 218 12; 219 1000; 
 220 185; 221 76; 222 6; 227 1; 228 1; 
 230 1; 231 3; 232 2; 233 3; 236 5; 
 237 2; 239 1; 241 2; 243 3; 244 2; 
 245 19; 247 1; 249 8; 251 1; 253 2; 
 257 3; 258 1; 259 2; 261 1; 262 2; 
 263 1; 264 1; 271 2; 272 1; 273 1; 
 274 1; 275 1; 277 5; 285 3; 288 1; 
 289 1; 291 4; 292 10; 293 35; 294 7; 
 298 2; 300 1; 302 1; 303 3; 305 3; 
 306 1; 312 1; 313 1; 314 1; 317 2; 
 319 2; 323 1; 324 1; 325 2; 328 2; 
 331 3; 332 9; 333 50; 334 11; 336 2; 
 337 3; 338 1; 340 1; 345 2; 347 1; 
 351 1; 354 1; 361 6; 362 1; 363 2; 
 364 1; 373 5; 374 3; 382 2; 384 2; 
 387 1; 389 1; 390 1; 394 2; 396 1; 
 398 1; 399 1; 401 1; 405 1; 406 1; 
 409 2; 413 1; 419 2; 420 1; 421 1; 
 423 1; 424 1; 430 1; 431 1; 433 1; 
 434 1; 435 1; 437 1; 443 1; 444 1; 
 447 4; 448 1; 449 1; 450 1; 451 1; 
 459 1; 467 2; 469 1; 474 1; 478 2; 
 479 2; 480 1; 482 1; 483 2; 484 2; 
 490 1; 494 1; 496 1; 497 2; 498 1; 
 508 1; 514 1; 518 2; 519 2; 526 2; 
 529 1; 532 1; 537 3; 538 1; 539 1; 
 541 1; 542 1; 545 1; 556 1; 558 1; 
 565 2; 566 3; 569 23; 570 10; 571 7; 
 572 2; 573 1; 574 1; 577 1; 582 1; 
 587 1; 590 1; 591 2; 592 2; 593 1; 
 594 1; 596 1; 598 1; 

Name: M000107_A287001-101-xxx_NA_908553_PRED_MDN35_FAME_Isomaltose (1MEOX) (8TMS) MP
Synon: MST N: Isomaltose (1MEOX) (8TMS) MP
Synon: RI: 908553
Synon: RI MDN35 FAME: PRED
Synon: MST: A287001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A287001-101-xxx_
Synon: MST SEL MASS: 160|480|204|319|361
Synon: METB: M000107_D-_preferred
Synon: METB N: 1-[(Trimethylsilyl)methyl]benzotriazole
Synon: METB N: 1-alpha-D-glucopyranosyl-6-D-glucose
Synon: METB N: 6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
Synon: METB N: 6-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-2,3,4,5-tetraol
Synon: METB N: 6-Oalpha-D-Glucopyranosyl-D-glucose
Synon: METB N: 6-O-alpha-D-Glucopyranosyl-D-glucose
Synon: METB N: alpha-D-Glcp-1,6-D-Glc
Synon: METB N: Isomaltose
Synon: METB N: mixedanomers
Synon: METB CAS: 499-40-1
Synon: METB KEGG: C00252
Synon: METB MAPMAN: Isomaltose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1
Synon: METB InChIKey: DLRVVLDZNNYCBX-BTLHAWITSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000107_DL-_correct
Synon: METB N: 1-[(Trimethylsilyl)methyl]benzotriazole
Synon: METB N: 1-alpha-D-glucopyranosyl-6-D-glucose
Synon: METB N: 6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
Synon: METB N: 6-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-2,3,4,5-tetraol
Synon: METB N: 6-Oalpha-D-Glucopyranosyl-D-glucose
Synon: METB N: 6-O-alpha-D-Glucopyranosyl-D-glucose
Synon: METB N: alpha-D-Glcp-1,6-D-Glc
Synon: METB N: Isomaltose
Synon: METB N: mixedanomers
Synon: METB KEGG: C00252
Synon: METB MAPMAN: Isomaltose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2
Synon: METB InChIKey: DLRVVLDZNNYCBX-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5cd64752-23ae-4862-b544-328f2b357b46.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2529
Num Peaks: 184
 70 15; 71 15; 72 60; 76 29; 77 37; 
 79 10; 80 5; 81 55; 82 18; 83 16; 
 84 14; 85 27; 86 15; 87 24; 88 10; 
 89 157; 90 16; 91 12; 95 6; 96 6; 
 97 16; 98 5; 99 25; 100 66; 101 135; 
 102 52; 103 478; 104 51; 105 97; 106 9; 
 107 6; 109 24; 111 17; 112 5; 113 31; 
 114 26; 115 38; 116 81; 117 278; 118 32; 
 119 29; 125 4; 126 5; 127 20; 128 16; 
 129 426; 130 73; 131 108; 132 22; 133 194; 
 134 27; 135 29; 139 9; 140 4; 141 16; 
 142 26; 143 78; 144 13; 145 31; 146 7; 
 150 12; 151 9; 152 4; 153 13; 154 5; 
 155 58; 156 14; 157 67; 158 20; 159 17; 
 160 338; 161 145; 162 30; 163 36; 164 6; 
 167 4; 168 5; 169 210; 170 39; 171 25; 
 172 11; 173 21; 174 10; 175 16; 177 15; 
 181 5; 183 15; 185 5; 186 6; 187 8; 
 188 4; 189 110; 190 32; 191 198; 192 37; 
 193 33; 197 5; 198 4; 199 9; 200 5; 
 201 10; 202 5; 203 50; 204 1000; 205 243; 
 206 95; 207 54; 208 10; 210 5; 215 17; 
 216 26; 217 514; 218 130; 219 60; 220 12; 
 221 34; 222 7; 223 6; 227 8; 228 19; 
 229 28; 230 20; 231 60; 232 21; 233 29; 
 234 10; 235 5; 241 10; 242 7; 243 106; 
 244 34; 245 29; 246 22; 247 20; 248 6; 
 255 6; 256 5; 257 12; 259 21; 260 6; 
 262 12; 263 5; 265 7; 268 6; 269 7; 
 270 6; 271 97; 272 25; 273 19; 274 14; 
 275 11; 276 7; 277 7; 278 5; 291 28; 
 292 8; 293 6; 300 13; 301 5; 305 35; 
 306 14; 307 21; 308 6; 317 10; 318 9; 
 319 59; 320 22; 321 10; 331 23; 332 16; 
 333 9; 345 7; 360 29; 361 646; 362 222; 
 363 105; 364 39; 365 12; 390 20; 391 7; 
 451 17; 480 25; 481 14; 482 8; 

Name: M000793_A287002-101-xxx_NA_1003804,12_PRED_MDN35_FAME_Daidzein (2TMS)
Synon: MST N: Daidzein (2TMS)
Synon: RI: 1003804,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A287002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A287002-101-xxx_
Synon: MST SEL MASS: 398|383|184|355|175
Synon: METB: M000793_NA_preferred
Synon: METB N: 4' 7-dihydroxyisoflavone
Synon: METB N: 4',7-dihydroxyisoflavone
Synon: METB N: 7,4'-dihydroxyisoflavone
Synon: METB N: 7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Synon: METB N: 7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
Synon: METB N: daidzein
Synon: METB N: Daidzein
Synon: METB N: Isoflavone, 4',7-dihydroxy-
Synon: METB CAS: 486-66-8
Synon: METB KEGG: C10208
Synon: METB InChI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
Synon: METB InChIKey: ZQSIJRDFPHDXIC-UHFFFAOYSA-N
Synon: METB CLASS: Flavonoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9c3a5ebb-4a23-41af-990e-05fed5543f4f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H26O4Si2
MW: 398,600
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2530
Num Peaks: 156
 71 9; 76 32; 77 44; 79 21; 83 50; 
 85 18; 89 60; 91 50; 93 29; 95 24; 
 97 9; 99 28; 101 33; 102 12; 103 16; 
 104 10; 105 31; 106 13; 107 20; 108 10; 
 109 20; 111 9; 115 87; 116 13; 117 15; 
 119 57; 120 9; 121 45; 122 9; 123 7; 
 126 12; 127 10; 128 7; 131 13; 132 16; 
 133 31; 134 7; 135 43; 136 10; 137 29; 
 139 17; 140 10; 141 14; 142 6; 143 7; 
 145 33; 146 7; 150 23; 151 31; 152 48; 
 153 15; 154 16; 155 14; 156 10; 159 21; 
 161 25; 162 16; 163 46; 164 19; 165 36; 
 166 9; 169 46; 170 25; 171 6; 173 9; 
 175 176; 176 65; 177 45; 178 24; 179 21; 
 180 11; 181 15; 184 375; 185 50; 189 12; 
 190 73; 191 36; 192 20; 193 25; 194 6; 
 195 11; 205 11; 207 12; 208 19; 209 18; 
 211 9; 219 13; 221 13; 222 7; 223 16; 
 224 7; 225 11; 233 4; 235 14; 236 9; 
 237 30; 238 8; 239 13; 249 4; 250 6; 
 251 15; 252 7; 253 33; 254 16; 255 9; 
 265 12; 266 12; 267 17; 268 6; 269 10; 
 279 6; 280 6; 281 21; 282 18; 283 64; 
 284 15; 293 13; 294 13; 295 17; 296 6; 
 297 14; 307 3; 309 24; 310 17; 311 47; 
 312 12; 313 4; 323 9; 324 7; 325 50; 
 326 14; 327 18; 328 4; 339 9; 341 8; 
 353 14; 354 17; 355 104; 356 46; 357 17; 
 367 13; 368 6; 369 5; 370 5; 381 12; 
 383 705; 384 241; 385 90; 386 19; 387 3; 
 397 168; 398 1000; 399 328; 400 123; 401 26; 
 402 5; 

Name: M000171_A287003-101-xxx_NA_914184,5_PRED_MDN35_FAME_Melibiose (1MEOX) (8TMS) MP
Synon: MST N: Melibiose (1MEOX) (8TMS) MP
Synon: RI: 914184,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A287003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A287003-101-xxx_
Synon: MST SEL MASS: 160|480|204|319|361
Synon: METB: M000171_D-_preferred
Synon: METB N: 1-alpha-D-galactopyranosyl-6-D-glucose
Synon: METB N: 6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
Synon: METB N: 6-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-2,3,4,5-tetraol
Synon: METB N: 6-O-alpha-D-Galactopyranosyl-D-glucose
Synon: METB N: alpha-D-Galp-1,6-D-Glc
Synon: METB N: alpha-D-Melibiose hydrate
Synon: METB N: D-(+)-Melibiose monohydrate
Synon: METB N: Melibiose
Synon: METB CAS: 585-99-9
Synon: METB KEGG: C05402
Synon: METB MAPMAN: Melibiose
Synon: METB InChI: InChI=1S/C12H22O11.H2O/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4;/h3-20H,1-2H2;1H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12?;/m1./s1
Synon: METB InChIKey: RGFAEJSLSYUKCO-XTUGYOKDSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000171_DL-_correct
Synon: METB N: 1-alpha-D-galactopyranosyl-6-D-glucose
Synon: METB N: 6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
Synon: METB N: 6-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-2,3,4,5-tetraol
Synon: METB N: 6-O-alpha-D-Galactopyranosyl-D-glucose
Synon: METB N: alpha-D-Galp-1,6-D-Glc
Synon: METB N: alpha-D-Melibiose hydrate
Synon: METB N: D-(+)-Melibiose monohydrate
Synon: METB N: Melibiose
Synon: METB KEGG: C00252
Synon: METB MAPMAN: Melibiose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2
Synon: METB InChIKey: DLRVVLDZNNYCBX-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/58629c4b-5a0d-4b7c-a104-d9f614c8b7ce.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2531
Num Peaks: 180
 85 12; 86 6; 87 10; 88 5; 89 78; 
 90 7; 91 6; 97 9; 99 12; 100 39; 
 101 72; 102 31; 103 306; 104 31; 105 52; 
 106 7; 109 14; 111 9; 113 19; 114 15; 
 115 23; 116 46; 117 142; 118 17; 119 14; 
 125 3; 127 13; 128 10; 129 403; 130 56; 
 131 73; 132 14; 133 121; 134 17; 135 12; 
 139 7; 140 5; 141 12; 142 18; 143 58; 
 144 9; 145 24; 146 6; 150 9; 151 6; 
 153 11; 154 4; 155 60; 156 14; 157 52; 
 158 15; 159 12; 160 239; 161 92; 162 23; 
 163 25; 164 4; 167 4; 168 10; 169 247; 
 170 41; 171 25; 172 15; 173 16; 174 8; 
 175 13; 177 11; 181 4; 183 10; 185 5; 
 186 6; 187 8; 189 88; 190 23; 191 196; 
 192 37; 193 18; 194 4; 195 3; 199 8; 
 200 5; 201 15; 202 7; 203 41; 204 1000; 
 205 231; 206 90; 207 39; 208 4; 210 4; 
 215 14; 216 20; 217 522; 218 122; 219 53; 
 220 10; 221 24; 222 5; 223 5; 227 12; 
 228 24; 229 28; 230 22; 231 41; 232 15; 
 233 20; 234 8; 235 3; 239 3; 241 12; 
 242 9; 243 115; 244 33; 245 33; 246 22; 
 247 19; 248 6; 255 6; 256 5; 257 9; 
 258 4; 259 29; 260 7; 261 5; 262 11; 
 263 5; 265 6; 268 7; 269 10; 270 8; 
 271 118; 272 31; 273 17; 274 17; 275 8; 
 276 10; 277 8; 278 5; 279 4; 289 5; 
 291 33; 292 10; 293 7; 300 23; 301 8; 
 303 3; 304 4; 305 56; 306 21; 307 26; 
 308 7; 309 4; 317 13; 318 12; 319 81; 
 320 27; 321 14; 322 5; 331 35; 332 17; 
 333 11; 334 4; 345 8; 346 3; 349 4; 
 359 8; 360 19; 361 527; 362 168; 363 83; 
 364 31; 390 39; 391 14; 392 8; 450 3; 
 451 13; 452 7; 453 3; 480 31; 481 16; 

Name: M000000_A287005-101-xxx_NA_984262,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 984262,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A287005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A287005-101-xxx_
Synon: MST SEL MASS: 539|373|463
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d0157574-eb69-4b1d-a1ce-dd27def8c55b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2532
Num Peaks: 38
 77 162; 79 547; 103 579; 117 291; 129 450; 
 131 129; 133 194; 143 97; 157 97; 169 259; 
 189 162; 191 324; 204 1000; 205 385; 206 129; 
 207 129; 217 1000; 218 194; 219 97; 221 97; 
 231 97; 243 162; 259 97; 271 162; 305 65; 
 319 194; 320 65; 331 129; 361 935; 362 291; 
 363 129; 373 676; 374 227; 375 97; 463 97; 
 539 291; 540 129; 541 97; 

Name: M000000_A287007-101-xxx_NA_985242,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 985242,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A287007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A287007-101-xxx_
Synon: MST SEL MASS: 525|204|345|319|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/237e0e74-0906-4860-99b0-3af04be86ba6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2533
Num Peaks: 41
 101 30; 103 198; 116 20; 117 100; 129 108; 
 131 30; 133 40; 143 20; 157 30; 161 30; 
 169 50; 189 50; 191 100; 192 20; 204 1000; 
 205 288; 206 100; 207 30; 217 328; 218 80; 
 219 30; 221 20; 229 20; 230 10; 231 40; 
 243 40; 271 30; 291 20; 305 30; 307 30; 
 319 168; 320 50; 321 20; 331 20; 345 50; 
 346 10; 361 248; 362 70; 363 40; 525 20; 
 526 10; 

Name: M000790_A287008-101-xxx_NA_911611,06_TRUE_MDN35_FAME_alpha-D-Glucopyranosyl-(1,6)-D-glucitol (9TMS)
Synon: MST N: alpha-D-Glucopyranosyl-(1,6)-D-glucitol (9TMS)
Synon: RI: 911611,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A287008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A287008-101-xxx_
Synon: MST SEL MASS: 204|361|319|345|169
Synon: METB: M000790_D-_preferred
Synon: METB N: 1-alpha-D-glucopyranosyl-1-D-mannitol
Synon: METB N: 1-alpha-D-Glucosyl-6-D-glucitol
Synon: METB N: a-D-Glcp-1,1-D-Mannitol
Synon: METB N: Isomaltitol
Synon: METB N: Palatinitol
Synon: METB CAS: 64519-82-0
Synon: METB KEGG: C00252
Synon: METB InChI: InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1
Synon: METB InChIKey: SERLAGPUMNYUCK-BLEZHGCXSA-N
Synon: METB CLASS: Conjugate (Hexosyl, Hexitol)
Synon: METB: M000790_L-_rare
Synon: METB N: 1-alpha-D-glucopyranosyl-1-D-mannitol
Synon: METB N: 1-alpha-D-Glucosyl-6-D-glucitol
Synon: METB N: a-D-Glcp-1,1-D-Mannitol
Synon: METB N: Isomaltitol
Synon: METB N: Palatinitol
Synon: METB KEGG: C00252
Synon: METB InChI: InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12-/m1/s1
Synon: METB InChIKey: SERLAGPUMNYUCK-NPCBBARYSA-N
Synon: METB CLASS: Conjugate (Hexosyl, Hexitol)
Synon: METB: M000790_DL-_correct
Synon: METB N: 1-alpha-D-glucopyranosyl-1-D-mannitol
Synon: METB N: 1-alpha-D-Glucosyl-6-D-glucitol
Synon: METB N: a-D-Glcp-1,1-D-Mannitol
Synon: METB N: Isomaltitol
Synon: METB N: Palatinitol
Synon: METB KEGG: C00252
Synon: METB InChI: InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2
Synon: METB InChIKey: SERLAGPUMNYUCK-UHFFFAOYSA-N
Synon: METB CLASS: Conjugate (Hexosyl, Hexitol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8d8a5b56-45c7-41f9-8272-70d1cab300ee.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C39H96O11Si9
MW: 993,943
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2534
Num Peaks: 150
 85 18; 86 1; 87 26; 88 9; 89 112; 
 90 8; 91 9; 95 3; 97 16; 98 1; 
 99 19; 101 176; 102 26; 103 860; 104 79; 
 105 37; 109 17; 111 16; 112 1; 113 37; 
 114 6; 115 36; 116 81; 117 558; 118 53; 
 119 35; 125 1; 127 16; 128 3; 129 581; 
 130 71; 131 130; 132 16; 133 211; 134 23; 
 135 19; 136 1; 139 8; 141 13; 142 9; 
 143 80; 144 9; 145 19; 146 1; 150 14; 
 151 9; 153 8; 154 1; 155 53; 156 1; 
 157 195; 158 23; 159 21; 160 1; 161 50; 
 162 9; 163 18; 164 1; 165 1; 167 3; 
 169 193; 170 26; 171 17; 173 8; 175 18; 
 177 10; 180 1; 183 39; 185 3; 187 3; 
 188 1; 189 134; 190 31; 191 207; 192 30; 
 193 13; 199 1; 201 6; 202 1; 203 45; 
 204 1000; 205 487; 206 145; 207 45; 208 4; 
 211 1; 215 6; 216 4; 217 616; 218 160; 
 219 65; 220 9; 221 26; 222 5; 229 37; 
 230 19; 231 79; 232 13; 233 5; 241 4; 
 242 1; 243 79; 244 16; 245 16; 246 3; 
 247 4; 254 3; 255 21; 256 4; 257 8; 
 259 6; 262 1; 267 1; 271 58; 272 9; 
 273 10; 277 9; 278 1; 291 21; 292 4; 
 293 4; 305 27; 306 9; 307 34; 308 4; 
 309 1; 317 6; 318 8; 319 251; 320 78; 
 321 36; 322 5; 331 17; 332 5; 333 1; 
 345 41; 346 13; 347 4; 360 10; 361 242; 
 362 79; 363 36; 364 4; 394 3; 451 1; 
 504 1; 525 3; 526 1; 528 1; 542 1; 

Name: M999999_A287009-101-xxx_NA_916558,81_TRUE_MDN35_FAME_alpha-D-Glucopyranosyl-(1,6)-D-mannitol (9TMS)
Synon: MST N: alpha-D-Glucopyranosyl-(1,6)-D-mannitol (9TMS)
Synon: RI: 916558,81
Synon: RI MDN35 FAME: TRUE
Synon: MST: A287009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A287009-101-xxx_
Synon: MST SEL MASS: 204|361|319|345|169
Synon: METB: M000794_NA_rare
Synon: METB N: 1-alpha-D-glucopyranosyl-1-D-mannitol
Synon: METB N: 1-alpha-D-Glucosyl-6-D-glucitol
Synon: METB N: a-D-Glcp-1,1-D-Mannitol
Synon: METB N: Isomaltitol
Synon: METB N: Palatinitol
Synon: METB KEGG: C00252
Synon: METB InChI: InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5-,6+,7-,8-,9+,10-,11+,12-/m0/s1
Synon: METB InChIKey: SERLAGPUMNYUCK-XRYHAFIBSA-N
Synon: METB CLASS: Conjugate (Hexosyl, Hexitol)
Synon: METB: M000794_D-_preferred
Synon: METB N: 1-alpha-D-glucopyranosyl-1-D-mannitol
Synon: METB N: 1-alpha-D-Glucosyl-6-D-glucitol
Synon: METB N: a-D-Glcp-1,1-D-Mannitol
Synon: METB N: Isomaltitol
Synon: METB N: Palatinitol
Synon: METB KEGG: C00252
Synon: METB InChI: InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1
Synon: METB InChIKey: SERLAGPUMNYUCK-DCUALPFSSA-N
Synon: METB CLASS: Conjugate (Hexosyl, Hexitol)
Synon: METB: M000790_DL-_correct
Synon: METB N: 1-alpha-D-glucopyranosyl-1-D-mannitol
Synon: METB N: 1-alpha-D-Glucosyl-6-D-glucitol
Synon: METB N: a-D-Glcp-1,1-D-Mannitol
Synon: METB N: Isomaltitol
Synon: METB N: Palatinitol
Synon: METB KEGG: C00252
Synon: METB InChI: InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2
Synon: METB InChIKey: SERLAGPUMNYUCK-UHFFFAOYSA-N
Synon: METB CLASS: Conjugate (Hexosyl, Hexitol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5ee4ec45-ee76-43cc-a665-1c303c1094e5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C39H96O11Si9
MW: 993,943
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2535
Num Peaks: 170
 85 20; 86 2; 87 22; 88 16; 89 103; 
 90 6; 92 1; 95 5; 97 18; 98 1; 
 99 18; 101 168; 102 20; 103 827; 104 75; 
 105 32; 109 17; 111 16; 113 32; 114 1; 
 115 26; 116 88; 117 517; 118 53; 119 32; 
 127 12; 128 4; 129 539; 130 65; 131 119; 
 132 17; 133 198; 134 25; 135 11; 138 4; 
 139 4; 140 1; 141 7; 142 14; 143 78; 
 144 7; 145 20; 146 1; 150 11; 151 6; 
 153 11; 155 53; 156 5; 157 155; 158 23; 
 159 19; 160 4; 161 43; 162 5; 163 25; 
 167 7; 168 1; 169 166; 170 26; 171 17; 
 172 1; 173 6; 175 18; 176 1; 177 13; 
 178 1; 179 2; 181 1; 183 53; 184 4; 
 185 5; 187 5; 188 1; 189 128; 190 33; 
 191 205; 192 29; 193 17; 194 1; 199 5; 
 201 5; 203 44; 204 1000; 205 467; 206 139; 
 207 45; 208 7; 210 1; 215 10; 216 2; 
 217 572; 218 149; 219 63; 220 12; 221 32; 
 222 5; 223 4; 227 1; 228 1; 229 37; 
 230 17; 231 88; 232 14; 233 8; 234 2; 
 237 1; 240 1; 241 7; 242 2; 243 73; 
 244 18; 245 18; 246 2; 247 10; 255 17; 
 256 2; 257 10; 258 1; 259 8; 265 2; 
 271 49; 272 11; 273 18; 277 11; 278 5; 
 279 1; 281 4; 289 1; 291 19; 292 5; 
 293 5; 303 2; 305 27; 306 13; 307 48; 
 308 13; 309 4; 317 10; 318 8; 319 203; 
 320 63; 321 26; 322 4; 328 1; 331 17; 
 332 5; 333 4; 344 1; 345 36; 346 12; 
 347 4; 359 1; 360 11; 361 205; 362 70; 
 363 30; 364 4; 386 1; 403 1; 421 1; 
 443 1; 451 1; 525 7; 528 2; 537 1; 
 544 1; 549 1; 550 1; 563 1; 569 1; 

Name: M001112_A287010-101-xxx_NA_986670,81_PRED_MDN35_FAME_Estrone, 2-methoxy- (1MEOX) (1TMS) BP
Synon: MST N: Estrone, 2-methoxy- (1MEOX) (1TMS) BP
Synon: RI: 986670,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A287010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A287010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001112_NA_correct
Synon: METB N: 2-methoxyestrone
Synon: METB N: 3=hydroxy-2-methoxyestra-1,3,5(10)-trien-17-one
Synon: METB N: Estrone, 2-methoxy-
Synon: METB KEGG: C05299
Synon: METB InChI: InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1
Synon: METB InChIKey: WHEUWNKSCXYKBU-QPWUGHHJSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/834fe40e-600a-45de-b646-2b8a4457c895.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H35NO3Si
MW: 401,615
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2536
Num Peaks: 509
 70 218; 71 89; 72 95; 76 139; 77 566; 
 78 162; 79 561; 80 183; 81 272; 82 329; 
 83 241; 84 371; 85 67; 86 66; 87 69; 
 88 37; 89 450; 90 73; 91 462; 92 97; 
 93 220; 94 257; 95 161; 96 470; 97 65; 
 98 57; 99 49; 100 50; 101 131; 102 127; 
 103 289; 104 72; 105 189; 106 125; 107 326; 
 108 312; 109 114; 110 112; 111 36; 112 41; 
 113 54; 114 101; 115 581; 116 151; 117 159; 
 118 66; 119 121; 120 131; 121 96; 122 202; 
 123 63; 124 77; 125 27; 126 180; 127 214; 
 128 373; 129 322; 130 97; 131 287; 132 86; 
 133 107; 134 122; 135 141; 136 129; 137 83; 
 138 117; 139 83; 140 60; 141 251; 142 107; 
 143 123; 144 77; 145 131; 146 63; 150 34; 
 151 80; 152 118; 153 127; 154 63; 155 107; 
 156 114; 157 146; 158 58; 159 79; 160 44; 
 161 97; 162 71; 163 102; 164 38; 165 124; 
 166 97; 167 78; 168 43; 169 74; 170 376; 
 171 107; 172 32; 173 127; 174 99; 175 82; 
 176 36; 177 98; 178 128; 179 404; 180 104; 
 181 86; 182 32; 183 46; 184 23; 185 109; 
 186 169; 187 139; 188 53; 189 130; 190 45; 
 191 62; 192 186; 193 174; 194 51; 195 58; 
 196 26; 197 41; 198 22; 199 106; 200 55; 
 201 166; 202 56; 203 234; 204 267; 205 299; 
 206 96; 207 204; 208 55; 209 450; 210 117; 
 211 65; 212 27; 213 35; 214 24; 215 78; 
 216 276; 217 377; 218 442; 219 151; 220 58; 
 221 43; 222 39; 223 104; 224 37; 225 36; 
 226 18; 227 28; 228 21; 229 236; 230 197; 
 231 257; 232 187; 233 94; 234 39; 235 394; 
 236 105; 237 41; 238 17; 239 30; 240 26; 
 241 46; 242 61; 243 92; 244 122; 245 67; 
 246 38; 247 97; 248 195; 249 87; 250 30; 
 251 25; 252 14; 253 52; 254 47; 255 60; 
 256 52; 257 107; 258 72; 259 174; 260 62; 
 261 408; 262 162; 263 52; 264 16; 265 19; 
 266 29; 267 51; 268 41; 269 43; 270 32; 
 271 37; 272 24; 273 35; 274 69; 275 35; 
 276 19; 277 11; 278 11; 279 15; 280 14; 
 281 42; 282 52; 283 56; 284 41; 285 48; 
 286 50; 287 41; 288 27; 289 16; 290 10; 
 291 11; 292 10; 293 13; 294 16; 295 15; 
 296 21; 297 39; 298 33; 299 27; 300 18; 
 301 53; 302 22; 303 7; 304 6; 305 5; 
 306 7; 307 7; 308 8; 309 15; 310 19; 
 311 32; 312 41; 313 76; 314 57; 315 35; 
 316 136; 317 47; 318 14; 319 6; 320 3; 
 321 8; 322 15; 323 28; 324 26; 325 18; 
 326 22; 327 26; 328 27; 329 14; 330 12; 
 331 6; 332 2; 333 6; 334 3; 335 4; 
 336 4; 337 8; 338 32; 339 50; 340 99; 
 341 124; 342 112; 343 46; 344 18; 345 4; 
 346 4; 347 1; 348 5; 349 1; 350 5; 
 351 8; 352 6; 353 49; 354 48; 355 30; 
 356 32; 357 19; 358 12; 359 3; 360 1; 
 361 4; 362 4; 363 4; 364 4; 365 1; 
 366 2; 367 4; 368 14; 369 52; 370 214; 
 371 459; 372 222; 373 71; 374 20; 375 4; 
 376 2; 377 1; 378 5; 379 1; 380 5; 
 381 3; 382 6; 383 5; 384 4; 385 10; 
 386 99; 387 61; 388 21; 389 7; 390 4; 
 391 3; 392 6; 393 2; 394 8; 395 7; 
 396 4; 397 4; 398 4; 399 17; 400 69; 
 401 1000; 402 456; 403 138; 404 33; 405 2; 
 407 4; 408 6; 409 6; 410 4; 411 1; 
 412 1; 413 3; 414 4; 415 7; 416 1; 
 417 1; 418 3; 419 1; 420 1; 421 0; 
 422 2; 423 1; 424 3; 425 5; 426 6; 
 427 1; 428 2; 429 4; 430 2; 432 1; 
 433 1; 434 3; 435 1; 436 2; 438 1; 
 439 1; 440 1; 441 1; 442 8; 443 2; 
 444 1; 445 1; 446 5; 447 0; 449 2; 
 452 1; 453 3; 454 0; 456 2; 458 2; 
 459 1; 460 4; 461 7; 462 2; 463 1; 
 464 2; 465 3; 466 5; 467 2; 468 1; 
 469 2; 470 1; 471 2; 472 1; 473 1; 
 474 1; 475 5; 476 6; 477 4; 478 3; 
 479 1; 480 2; 481 2; 482 4; 483 2; 
 485 1; 486 2; 487 2; 488 4; 489 1; 
 490 1; 491 4; 492 3; 493 0; 494 3; 
 495 1; 496 2; 497 0; 498 0; 499 3; 
 500 1; 501 1; 502 0; 503 0; 504 1; 
 505 1; 506 2; 507 2; 508 1; 510 1; 
 511 3; 512 1; 513 1; 514 1; 515 1; 
 516 1; 517 2; 518 1; 519 4; 520 1; 
 521 2; 523 2; 524 1; 525 1; 526 1; 
 529 3; 530 1; 531 1; 532 4; 533 2; 
 534 2; 535 3; 536 2; 537 3; 538 2; 
 539 2; 540 0; 541 1; 542 2; 544 3; 
 545 1; 546 1; 548 3; 549 3; 550 1; 
 551 3; 552 5; 553 2; 554 0; 555 1; 
 556 1; 557 0; 558 2; 559 0; 560 2; 
 561 1; 562 1; 563 3; 564 1; 565 1; 
 566 0; 567 1; 568 1; 569 2; 570 1; 
 571 1; 572 3; 573 1; 574 4; 575 2; 
 576 2; 578 0; 579 2; 580 2; 581 0; 
 582 1; 583 4; 584 0; 585 2; 586 3; 
 587 1; 588 1; 589 4; 590 2; 591 1; 
 592 1; 593 2; 594 1; 595 2; 596 1; 
 597 2; 598 3; 599 2; 600 1; 

Name: M001109_A287011-101-xxx_NA_1034200,88_TRUE_MDN35_FAME_Androst-4-en-3,17-dione, 19-hydroxy- (2MEOX) (1TMS) MP
Synon: MST N: Androst-4-en-3,17-dione, 19-hydroxy- (2MEOX) (1TMS) MP
Synon: RI: 1034200,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A287011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A287011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001109_NA_correct
Synon: METB N: 19-hydroxyandrost-4-ene-3,17-dione
Synon: METB N: 19-Hydroxyandrostenedione
Synon: METB N: Androst-4-en-3,17-dione, 19-hydroxy-
Synon: METB KEGG: C05290
Synon: METB InChI: InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1
Synon: METB InChIKey: XGUHPTGEXRHMQQ-BGJMDTOESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8e21eb4c-0c09-41e2-b9fa-8c554db9bfcc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H40N2O3Si
MW: 432,672
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2537
Num Peaks: 370
 70 57; 71 34; 72 85; 76 42; 77 344; 
 78 122; 79 477; 80 126; 81 151; 82 87; 
 83 40; 84 54; 85 22; 86 21; 87 34; 
 88 31; 89 375; 90 60; 91 501; 92 99; 
 93 170; 94 116; 95 75; 96 118; 97 56; 
 98 33; 99 15; 100 14; 101 16; 102 40; 
 103 1000; 104 185; 105 264; 106 200; 107 143; 
 108 192; 109 134; 110 89; 111 27; 112 28; 
 113 16; 114 12; 115 184; 116 124; 117 234; 
 118 131; 119 130; 120 135; 121 63; 122 68; 
 123 34; 124 30; 125 18; 126 119; 127 61; 
 128 133; 129 176; 130 165; 131 144; 132 174; 
 133 86; 134 298; 135 134; 136 49; 137 24; 
 138 186; 139 125; 140 42; 141 85; 142 72; 
 143 147; 144 133; 145 93; 146 103; 150 25; 
 151 28; 152 72; 153 52; 154 48; 155 69; 
 156 124; 157 89; 158 159; 159 75; 160 87; 
 161 36; 162 37; 163 29; 164 25; 165 51; 
 166 38; 167 51; 168 52; 169 55; 170 83; 
 171 52; 172 72; 173 44; 174 30; 175 14; 
 176 33; 177 17; 178 42; 179 37; 180 36; 
 181 44; 182 52; 183 46; 184 62; 185 35; 
 186 26; 187 15; 188 18; 189 32; 190 51; 
 191 22; 192 53; 193 34; 194 35; 195 39; 
 196 49; 197 37; 198 41; 199 18; 200 13; 
 201 7; 202 54; 203 19; 204 33; 205 16; 
 206 18; 207 26; 208 36; 209 37; 210 61; 
 211 35; 212 49; 213 20; 214 13; 215 7; 
 216 10; 217 9; 218 11; 219 10; 220 16; 
 221 20; 222 41; 223 42; 224 87; 225 33; 
 226 36; 227 14; 228 11; 229 6; 230 7; 
 231 5; 232 7; 233 11; 234 14; 235 17; 
 236 20; 237 36; 238 35; 239 66; 240 35; 
 241 15; 242 10; 243 4; 244 20; 245 8; 
 246 5; 247 6; 248 11; 249 12; 250 65; 
 251 50; 252 127; 253 33; 254 12; 255 11; 
 256 11; 257 4; 258 13; 259 4; 260 3; 
 261 3; 262 10; 263 11; 264 13; 265 31; 
 266 30; 267 164; 268 48; 269 27; 270 91; 
 271 21; 272 5; 273 2; 274 1; 275 1; 
 276 1; 277 3; 278 2; 279 34; 280 20; 
 281 14; 282 28; 283 51; 284 15; 285 4; 
 286 6; 287 2; 288 2; 289 1; 290 1; 
 291 1; 292 0; 293 0; 294 2; 295 6; 
 296 8; 297 35; 298 35; 299 15; 300 16; 
 301 4; 302 2; 303 1; 304 1; 305 1; 
 306 0; 307 0; 308 0; 309 1; 310 6; 
 311 46; 312 16; 313 9; 314 4; 315 2; 
 316 4; 317 2; 318 1; 319 1; 320 1; 
 321 0; 322 0; 323 0; 324 0; 325 1; 
 326 1; 327 7; 328 12; 329 120; 330 32; 
 331 5; 332 2; 333 1; 334 1; 335 1; 
 336 0; 337 0; 338 0; 339 1; 340 1; 
 341 3; 342 29; 343 9; 344 2; 345 1; 
 346 1; 347 1; 348 1; 349 1; 350 1; 
 351 1; 352 1; 353 1; 354 1; 355 2; 
 356 2; 357 1; 358 1; 359 3; 360 2; 
 361 1; 362 1; 363 0; 364 0; 365 1; 
 366 1; 367 1; 368 1; 369 3; 370 4; 
 371 5; 372 8; 373 5; 374 2; 375 1; 
 376 0; 377 0; 378 0; 380 0; 381 0; 
 382 0; 383 0; 384 0; 385 2; 386 2; 
 387 1; 388 1; 389 1; 390 0; 391 0; 
 392 0; 393 0; 394 0; 395 0; 396 0; 
 397 0; 398 0; 399 1; 400 8; 401 39; 
 402 33; 403 24; 404 9; 405 2; 406 0; 
 407 0; 408 0; 409 0; 410 0; 411 0; 
 412 0; 413 0; 414 0; 415 1; 416 1; 
 417 6; 418 3; 419 1; 420 0; 421 0; 
 422 0; 423 0; 424 0; 425 0; 426 0; 
 427 0; 428 0; 429 0; 430 1; 431 8; 
 432 149; 433 68; 434 20; 435 5; 436 1; 
 444 0; 445 0; 446 0; 462 0; 463 0; 
 465 0; 473 0; 480 0; 483 0; 500 0; 

Name: M000000_A287013-101-xxx_NA_988180,62_PRED_MDN35_FAME_D287727
Synon: MST N: D287727
Synon: RI: 988180,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A287013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A287013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fb949e24-be93-4b42-8e49-9e5da8719aa6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2538
Num Peaks: 81
 72 15; 76 11; 77 9; 83 13; 84 2; 
 85 4; 88 7; 89 5; 91 5; 99 5; 
 101 8; 102 34; 103 21; 115 9; 116 2; 
 117 11; 119 4; 127 5; 129 30; 130 10; 
 131 22; 133 35; 134 4; 135 9; 141 3; 
 143 89; 144 8; 145 28; 146 5; 151 3; 
 161 5; 169 8; 173 4; 175 10; 177 4; 
 179 4; 189 18; 191 42; 192 9; 193 5; 
 203 25; 204 67; 205 14; 206 5; 207 16; 
 209 2; 217 129; 218 24; 219 1000; 220 183; 
 221 73; 222 8; 223 4; 231 4; 233 3; 
 236 8; 237 3; 245 19; 257 4; 277 5; 
 291 6; 292 14; 293 36; 294 8; 296 2; 
 305 7; 308 4; 319 3; 332 2; 333 48; 
 334 11; 335 5; 341 2; 345 3; 435 4; 
 447 4; 491 2; 569 24; 570 14; 571 5; 
 572 3; 

Name: M000000_A287014-101-xxx_NA_984282,62_PRED_MDN35_FAME_Palatinose_8TMS
Synon: MST N: Palatinose_8TMS
Synon: RI: 984282,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A287014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A287014-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7abc178f-d6e3-418e-9133-2144bd9d4152.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2539
Num Peaks: 232
 70 11; 76 9; 77 6; 78 2; 79 2; 
 81 11; 82 6; 84 32; 85 11; 87 19; 
 89 139; 90 11; 91 6; 96 2; 97 4; 
 98 4; 99 11; 101 141; 103 1000; 104 69; 
 105 49; 106 4; 109 2; 110 2; 111 4; 
 113 26; 114 19; 117 323; 118 17; 119 24; 
 120 2; 121 2; 125 2; 126 4; 127 13; 
 129 325; 130 43; 131 101; 133 255; 134 26; 
 135 17; 136 2; 139 2; 140 2; 141 4; 
 142 28; 143 36; 144 4; 145 30; 150 13; 
 151 6; 153 4; 154 2; 155 26; 157 30; 
 158 28; 159 15; 161 39; 162 2; 163 41; 
 164 6; 165 2; 166 2; 167 2; 168 2; 
 169 47; 170 11; 172 79; 173 49; 174 15; 
 175 19; 176 2; 177 21; 178 2; 179 2; 
 180 2; 181 2; 183 9; 184 2; 185 6; 
 186 9; 187 9; 189 176; 191 283; 192 39; 
 193 30; 194 4; 195 2; 198 4; 199 4; 
 201 60; 202 39; 204 737; 205 154; 206 56; 
 207 32; 208 6; 209 2; 211 2; 214 13; 
 215 15; 217 745; 218 178; 219 77; 220 17; 
 221 43; 222 9; 223 4; 226 2; 227 2; 
 228 4; 229 21; 230 24; 231 43; 232 13; 
 233 19; 234 9; 235 9; 237 2; 239 2; 
 240 2; 241 4; 243 99; 244 32; 245 21; 
 246 9; 247 11; 248 2; 249 2; 251 2; 
 253 2; 254 2; 255 6; 256 9; 257 11; 
 258 2; 259 17; 260 13; 262 223; 263 54; 
 264 15; 265 11; 266 2; 267 2; 268 2; 
 269 2; 271 58; 272 11; 273 9; 274 2; 
 275 4; 276 11; 277 4; 278 2; 279 2; 
 281 4; 287 2; 288 9; 289 6; 291 58; 
 292 15; 293 6; 294 2; 300 2; 302 4; 
 303 6; 305 39; 306 45; 307 13; 308 2; 
 317 19; 318 17; 319 39; 320 11; 321 4; 
 325 2; 327 4; 328 2; 329 2; 330 2; 
 331 30; 332 15; 333 21; 334 19; 335 11; 
 336 2; 341 2; 343 2; 344 2; 345 9; 
 346 4; 347 4; 349 2; 350 4; 359 9; 
 361 420; 362 124; 363 62; 364 28; 365 9; 
 366 2; 376 2; 377 2; 378 2; 379 2; 
 385 2; 387 2; 390 6; 391 2; 392 2; 
 393 6; 394 2; 401 2; 407 2; 415 2; 
 433 2; 435 2; 448 2; 449 2; 450 2; 
 451 9; 452 4; 453 2; 461 2; 466 2; 
 475 4; 480 19; 481 6; 482 4; 539 4; 
 540 2; 541 2; 

Name: M000795_A288001-101-xxx_NA_1005252_PRED_MDN35_FAME_Hesperetin (4TMS)
Synon: MST N: Hesperetin (4TMS)
Synon: RI: 1005252
Synon: RI MDN35 FAME: PRED
Synon: MST: A288001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A288001-101-xxx_
Synon: MST SEL MASS: 575|590|562|545|273
Synon: METB: M000795_NA_preferred
Synon: METB N: Flavanone, 3',5,7-trihydroxy-4'-methoxy-
Synon: METB N: Hesperetin
Synon: METB CAS: 520-33-2
Synon: METB KEGG: C01709
Synon: METB InChI: InChI=1S/C16H11O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14H,7H2,1H3
Synon: METB InChIKey: BDIPXSPCAKXWDA-UHFFFAOYSA-N
Synon: METB CLASS: Flavonoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7272407e-33a2-4813-858b-50ebd2dde9a4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C28H46O6Si4
MW: 591,004
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2540
Num Peaks: 183
 71 19; 76 44; 77 71; 79 20; 83 31; 
 85 23; 89 103; 91 44; 97 13; 99 42; 
 103 39; 105 34; 111 8; 113 9; 115 50; 
 117 68; 119 36; 127 13; 129 18; 131 42; 
 133 139; 135 52; 137 24; 141 14; 143 14; 
 145 42; 151 22; 155 10; 161 29; 163 35; 
 165 31; 175 34; 177 33; 179 85; 180 18; 
 181 17; 189 23; 190 53; 191 87; 192 48; 
 193 57; 194 14; 195 16; 203 41; 204 19; 
 205 39; 206 15; 207 50; 208 12; 209 45; 
 210 13; 216 10; 217 17; 218 22; 219 50; 
 220 17; 221 35; 222 15; 223 39; 225 15; 
 228 20; 231 13; 233 38; 234 13; 235 40; 
 237 18; 239 11; 247 12; 249 74; 250 18; 
 251 24; 253 33; 255 9; 263 10; 265 64; 
 266 28; 267 22; 269 12; 273 77; 274 20; 
 277 12; 279 18; 280 29; 281 59; 282 18; 
 283 13; 289 7; 291 12; 293 16; 295 11; 
 297 25; 305 10; 307 48; 308 15; 309 16; 
 311 10; 321 13; 323 13; 325 16; 327 30; 
 328 11; 335 9; 337 23; 339 24; 340 11; 
 341 21; 342 13; 343 11; 351 10; 353 45; 
 354 26; 355 34; 356 14; 357 11; 365 10; 
 367 21; 368 10; 369 38; 370 16; 371 11; 
 379 6; 381 14; 382 9; 383 25; 384 11; 
 385 7; 395 29; 396 12; 397 12; 399 12; 
 429 8; 431 10; 442 10; 443 13; 444 15; 
 455 16; 456 13; 457 20; 458 14; 459 11; 
 461 13; 462 8; 469 6; 471 31; 472 24; 
 473 21; 474 11; 485 7; 486 6; 487 6; 
 489 23; 490 12; 501 18; 502 10; 503 9; 
 517 6; 518 5; 530 8; 531 9; 532 32; 
 533 24; 534 13; 545 84; 546 58; 547 40; 
 548 20; 549 9; 559 8; 561 16; 562 85; 
 563 51; 564 26; 565 10; 575 1000; 576 586; 
 577 303; 578 108; 579 36; 589 20; 590 40; 
 591 24; 592 11; 593 4; 

Name: M000795_A288002-101-xxx_NA_1052939,88_PRED_MDN35_FAME_Hesperetin (3TMS)
Synon: MST N: Hesperetin (3TMS)
Synon: RI: 1052939,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A288002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A288002-101-xxx_
Synon: MST SEL MASS: 503|575|518|192|296
Synon: METB: M000795_NA_preferred
Synon: METB N: Flavanone, 3',5,7-trihydroxy-4'-methoxy-
Synon: METB N: Hesperetin
Synon: METB CAS: 520-33-2
Synon: METB KEGG: C01709
Synon: METB InChI: InChI=1S/C16H11O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14H,7H2,1H3
Synon: METB InChIKey: BDIPXSPCAKXWDA-UHFFFAOYSA-N
Synon: METB CLASS: Flavonoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5dfb139e-c601-41aa-a50d-be8b10f4c77c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H38O6Si3
MW: 518,823
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2541
Num Peaks: 378
 85 41; 86 10; 87 22; 88 21; 89 173; 
 90 38; 91 120; 92 37; 93 40; 94 7; 
 95 32; 96 33; 97 27; 98 13; 99 122; 
 100 15; 101 21; 102 24; 103 69; 104 23; 
 105 80; 106 14; 107 35; 108 10; 109 32; 
 110 15; 111 23; 112 8; 113 12; 114 6; 
 115 71; 116 18; 117 80; 118 22; 119 60; 
 120 14; 121 32; 122 9; 123 25; 124 9; 
 125 20; 126 13; 127 18; 128 15; 129 21; 
 130 7; 131 60; 132 21; 133 218; 134 36; 
 135 92; 136 47; 137 47; 138 21; 139 24; 
 140 11; 141 22; 142 7; 143 26; 144 6; 
 145 29; 146 55; 150 30; 151 86; 152 29; 
 153 32; 154 9; 155 16; 156 6; 157 21; 
 158 6; 159 13; 160 16; 161 62; 162 152; 
 163 65; 164 26; 165 57; 166 69; 167 36; 
 168 13; 169 15; 170 8; 171 17; 172 6; 
 173 21; 174 10; 175 39; 176 19; 177 262; 
 178 64; 179 279; 180 56; 181 60; 182 13; 
 183 26; 184 10; 185 15; 186 11; 187 14; 
 188 6; 189 19; 190 26; 191 60; 192 1000; 
 193 240; 194 94; 195 33; 196 22; 197 17; 
 198 7; 199 11; 200 5; 201 9; 202 6; 
 203 26; 204 14; 205 36; 206 28; 207 236; 
 208 59; 209 653; 210 121; 211 45; 212 11; 
 213 11; 214 7; 215 10; 216 10; 217 14; 
 218 17; 219 27; 220 13; 221 33; 222 486; 
 223 123; 224 35; 225 40; 226 10; 227 9; 
 228 12; 229 67; 230 19; 231 9; 232 8; 
 233 36; 234 18; 235 77; 236 46; 237 102; 
 238 24; 239 82; 240 32; 241 24; 242 9; 
 243 8; 244 74; 245 22; 246 3; 247 8; 
 248 10; 249 26; 250 8; 251 23; 252 14; 
 253 35; 254 12; 255 19; 256 7; 257 5; 
 258 2; 259 4; 260 2; 261 4; 262 2; 
 263 7; 264 4; 265 18; 266 12; 267 27; 
 268 54; 269 33; 270 18; 271 8; 272 3; 
 273 5; 274 2; 275 5; 276 2; 277 9; 
 278 5; 279 15; 280 11; 281 75; 282 25; 
 283 28; 284 8; 285 8; 286 3; 287 3; 
 288 2; 289 7; 290 4; 291 14; 292 6; 
 293 11; 294 11; 295 60; 296 268; 297 90; 
 298 36; 299 12; 300 3; 301 3; 302 1; 
 303 2; 304 2; 305 8; 306 14; 307 141; 
 308 43; 309 29; 310 8; 311 9; 312 4; 
 313 6; 314 4; 315 4; 316 2; 317 4; 
 318 2; 319 2; 320 1; 321 4; 322 10; 
 323 80; 324 27; 325 16; 326 5; 327 6; 
 328 4; 329 6; 330 3; 331 4; 332 1; 
 333 1; 335 1; 337 3; 338 1; 339 5; 
 340 4; 341 10; 342 7; 343 21; 344 12; 
 345 6; 346 3; 347 2; 348 1; 349 1; 
 350 1; 351 2; 352 1; 353 5; 354 8; 
 355 11; 356 6; 357 9; 358 4; 359 4; 
 360 2; 361 2; 365 1; 366 1; 367 5; 
 368 8; 369 47; 370 24; 371 21; 372 22; 
 373 13; 374 5; 375 4; 376 1; 380 1; 
 381 3; 382 3; 383 8; 384 9; 385 38; 
 386 16; 387 10; 388 3; 389 2; 390 1; 
 394 1; 395 2; 396 3; 397 5; 398 7; 
 399 18; 400 35; 401 19; 402 9; 403 16; 
 404 5; 405 2; 406 1; 408 1; 409 1; 
 410 1; 411 3; 412 4; 413 13; 414 7; 
 415 6; 416 3; 417 1; 418 1; 419 1; 
 424 1; 425 1; 426 1; 427 4; 428 10; 
 429 19; 430 9; 431 6; 432 2; 433 1; 
 439 1; 440 1; 441 1; 442 2; 443 3; 
 444 4; 445 8; 446 5; 447 2; 448 1; 
 454 1; 455 3; 456 2; 457 3; 458 3; 
 459 5; 460 6; 461 6; 462 3; 463 1; 
 468 1; 469 3; 470 7; 471 20; 472 24; 
 473 38; 474 28; 475 21; 476 11; 477 4; 
 478 1; 483 1; 484 2; 485 4; 486 5; 
 487 9; 488 7; 489 9; 490 16; 491 10; 
 492 5; 493 2; 494 1; 495 1; 497 1; 
 498 2; 499 6; 500 18; 

Name: M000000_A288003-101-xxx_NA_985098,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 985098,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A288003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A288003-101-xxx_
Synon: MST SEL MASS: 398|179|361|169|271
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/05bc1ed4-187e-41db-afa6-c4529b8fcfa3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2542
Num Peaks: 231
 70 18; 71 18; 72 115; 76 53; 77 62; 
 79 9; 81 124; 82 9; 83 27; 85 18; 
 86 9; 87 35; 88 18; 89 106; 90 9; 
 91 35; 92 9; 93 9; 94 9; 95 18; 
 97 18; 98 9; 99 35; 100 9; 101 115; 
 102 27; 103 929; 104 97; 105 88; 106 9; 
 109 62; 111 27; 113 44; 114 9; 115 53; 
 116 71; 117 416; 118 44; 119 53; 120 9; 
 121 9; 125 9; 127 27; 128 9; 129 947; 
 130 106; 131 221; 132 27; 133 301; 134 44; 
 135 62; 136 9; 137 9; 139 27; 140 9; 
 141 27; 142 18; 143 133; 144 18; 145 44; 
 146 9; 150 27; 151 27; 152 9; 153 35; 
 154 9; 155 133; 156 27; 157 142; 158 18; 
 159 27; 160 9; 161 27; 162 18; 163 53; 
 164 9; 165 9; 166 9; 167 9; 169 735; 
 170 97; 171 62; 172 9; 173 9; 174 9; 
 175 27; 176 9; 177 88; 178 18; 179 1000; 
 180 150; 181 62; 182 9; 183 35; 184 9; 
 185 9; 187 9; 189 124; 190 35; 191 257; 
 192 363; 193 186; 194 35; 195 27; 199 27; 
 200 9; 201 18; 202 9; 203 62; 205 133; 
 206 27; 207 80; 208 44; 209 18; 211 9; 
 215 18; 216 9; 217 743; 218 177; 219 133; 
 220 27; 221 97; 222 18; 223 35; 224 9; 
 225 9; 227 27; 228 9; 229 80; 230 35; 
 231 71; 232 62; 233 35; 234 9; 235 27; 
 236 9; 237 9; 239 9; 241 27; 242 9; 
 243 319; 244 80; 245 80; 246 18; 247 35; 
 248 9; 249 9; 250 9; 252 9; 253 18; 
 254 9; 255 9; 257 27; 258 9; 259 27; 
 260 9; 261 18; 264 9; 265 53; 266 18; 
 267 53; 268 18; 269 9; 270 9; 271 292; 
 272 71; 273 35; 274 9; 275 9; 277 9; 
 280 18; 285 9; 289 9; 291 18; 292 9; 
 293 9; 294 9; 295 9; 303 9; 304 9; 
 305 27; 306 9; 307 18; 308 9; 309 18; 
 310 18; 311 9; 317 9; 318 9; 319 80; 
 320 27; 321 18; 325 9; 326 18; 327 9; 
 331 62; 332 44; 333 27; 334 9; 335 9; 
 345 9; 347 9; 359 9; 360 44; 361 779; 
 362 301; 363 150; 364 35; 365 9; 375 18; 
 376 9; 383 44; 384 18; 385 9; 397 62; 
 398 619; 399 274; 400 124; 401 35; 402 9; 
 449 9; 450 71; 451 44; 452 18; 453 9; 
 464 9; 465 9; 466 9; 491 9; 513 9; 
 514 9; 

Name: M000000_A288004-101-xxx_NA_985601,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 985601,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A288004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A288004-101-xxx_
Synon: MST SEL MASS: 332|464|361|374|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/000502b1-a5d7-4e63-96df-3b39be5398bc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2543
Num Peaks: 138
 70 47; 71 56; 72 121; 76 112; 77 421; 
 78 56; 79 355; 80 47; 81 121; 82 65; 
 83 93; 85 112; 87 37; 89 178; 91 93; 
 92 84; 95 37; 97 56; 100 47; 101 93; 
 102 56; 103 1000; 104 112; 105 103; 107 37; 
 108 37; 111 56; 112 47; 113 75; 115 121; 
 116 37; 117 617; 118 37; 121 65; 123 37; 
 127 47; 128 37; 129 757; 130 112; 131 196; 
 133 542; 135 56; 136 37; 139 37; 141 75; 
 143 252; 144 56; 150 56; 151 65; 153 75; 
 155 121; 156 37; 157 140; 158 56; 160 47; 
 161 37; 165 56; 166 37; 169 579; 170 65; 
 171 103; 174 56; 175 65; 177 75; 179 75; 
 182 37; 183 103; 185 37; 189 178; 190 47; 
 191 168; 192 84; 193 75; 195 65; 199 47; 
 201 65; 204 84; 205 308; 206 65; 207 84; 
 215 37; 217 607; 218 215; 220 56; 221 93; 
 223 37; 229 93; 231 65; 232 37; 243 271; 
 244 84; 245 140; 247 37; 250 37; 257 65; 
 258 37; 259 56; 260 112; 261 56; 262 37; 
 264 56; 271 234; 272 65; 273 47; 280 37; 
 288 37; 298 37; 308 37; 317 103; 318 75; 
 319 56; 320 37; 325 37; 331 121; 332 682; 
 333 252; 334 93; 345 65; 356 37; 359 47; 
 361 514; 362 196; 363 84; 364 37; 372 37; 
 374 224; 375 93; 376 47; 377 37; 398 56; 
 450 37; 451 37; 464 168; 465 112; 466 47; 
 483 47; 499 47; 511 37; 

Name: M000795_A288008-101-xxx_NA_1068203,25_TRUE_MDN35_FAME_Hesperetin (1MEOX) (3TMS)
Synon: MST N: Hesperetin (1MEOX) (3TMS)
Synon: RI: 1068203,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A288008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A288008-101-xxx_
Synon: MST SEL MASS: 239|89|209|192|177
Synon: METB: M000795_NA_preferred
Synon: METB N: Flavanone, 3',5,7-trihydroxy-4'-methoxy-
Synon: METB N: Hesperetin
Synon: METB CAS: 520-33-2
Synon: METB KEGG: C01709
Synon: METB InChI: InChI=1S/C16H11O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14H,7H2,1H3
Synon: METB InChIKey: BDIPXSPCAKXWDA-UHFFFAOYSA-N
Synon: METB CLASS: Flavonoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d400406b-3b30-44f4-b20e-0d7a208e5d13.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H41NO6Si3
MW: 547,864
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2544
Num Peaks: 370
 70 22; 71 17; 72 42; 76 46; 77 101; 
 79 29; 82 7; 83 40; 84 20; 85 27; 
 86 9; 87 12; 88 15; 89 393; 90 54; 
 91 85; 92 16; 93 19; 94 9; 95 18; 
 96 15; 97 21; 98 11; 99 75; 100 17; 
 101 15; 102 17; 103 43; 104 20; 105 38; 
 106 8; 107 28; 108 8; 109 20; 110 9; 
 111 14; 112 15; 113 7; 114 4; 115 46; 
 116 15; 117 68; 118 19; 119 32; 120 11; 
 121 30; 122 9; 123 14; 124 17; 125 17; 
 126 16; 127 12; 128 11; 129 12; 130 10; 
 131 39; 132 14; 133 128; 134 27; 135 63; 
 136 28; 137 37; 138 8; 139 9; 140 11; 
 141 11; 142 9; 143 16; 145 18; 146 9; 
 150 19; 151 33; 152 13; 153 13; 154 12; 
 155 11; 156 9; 157 11; 159 8; 160 14; 
 161 33; 162 88; 163 48; 164 21; 165 50; 
 166 34; 167 28; 168 11; 169 8; 170 5; 
 171 7; 173 15; 174 13; 175 33; 176 18; 
 177 154; 178 47; 179 124; 180 38; 181 23; 
 182 8; 183 12; 184 6; 185 8; 186 8; 
 187 15; 188 8; 189 12; 190 61; 191 67; 
 192 521; 193 159; 194 160; 195 40; 196 14; 
 197 9; 198 7; 199 7; 200 6; 201 5; 
 202 23; 203 60; 204 29; 205 53; 206 29; 
 207 87; 208 38; 209 314; 210 62; 211 21; 
 212 7; 214 5; 215 6; 216 14; 217 34; 
 218 22; 219 17; 220 28; 221 71; 222 71; 
 223 42; 224 19; 225 10; 226 5; 227 10; 
 228 40; 229 14; 230 9; 231 6; 232 11; 
 233 20; 234 21; 235 22; 236 27; 237 17; 
 238 19; 239 1000; 240 188; 241 58; 242 14; 
 243 14; 244 7; 246 5; 247 7; 248 10; 
 249 10; 250 11; 251 52; 252 27; 253 15; 
 254 9; 255 12; 256 7; 257 6; 258 10; 
 259 19; 260 6; 262 3; 264 9; 265 8; 
 266 13; 267 14; 268 14; 269 10; 270 6; 
 271 5; 272 5; 274 4; 275 2; 276 4; 
 278 11; 279 13; 280 26; 281 21; 282 14; 
 283 7; 284 6; 286 3; 288 5; 289 3; 
 290 12; 291 5; 292 9; 293 8; 294 17; 
 295 10; 296 13; 297 6; 298 5; 299 4; 
 304 7; 305 8; 306 32; 307 12; 308 10; 
 309 8; 310 8; 311 9; 312 9; 313 5; 
 314 3; 316 2; 319 2; 320 42; 321 16; 
 322 14; 323 6; 324 9; 325 6; 328 4; 
 330 3; 331 2; 337 3; 338 8; 339 4; 
 340 8; 341 10; 342 6; 351 4; 352 35; 
 353 14; 354 12; 355 7; 356 10; 357 7; 
 364 2; 366 4; 367 6; 368 14; 369 11; 
 370 8; 371 5; 373 5; 374 2; 379 2; 
 380 10; 381 5; 382 9; 383 8; 384 15; 
 385 8; 387 4; 394 3; 395 5; 396 14; 
 397 13; 398 18; 399 11; 401 4; 402 3; 
 403 3; 405 1; 410 7; 411 9; 412 30; 
 413 17; 414 10; 415 7; 416 3; 419 1; 
 421 1; 424 2; 425 2; 426 10; 427 5; 
 428 12; 429 5; 433 1; 437 1; 441 5; 
 442 9; 443 8; 444 5; 445 3; 451 1; 
 453 2; 454 4; 455 4; 456 6; 457 4; 
 458 5; 459 3; 461 2; 467 2; 468 13; 
 469 15; 470 37; 471 26; 472 18; 473 9; 
 474 15; 475 9; 479 1; 481 1; 482 3; 
 483 7; 484 28; 485 33; 486 38; 487 27; 
 488 14; 489 8; 490 4; 491 2; 496 1; 
 498 5; 499 12; 500 45; 501 37; 502 24; 
 503 12; 504 5; 505 1; 507 1; 508 1; 
 509 1; 510 2; 511 3; 512 4; 513 11; 
 514 43; 515 121; 516 462; 517 292; 518 133; 
 519 48; 520 14; 521 3; 522 1; 524 1; 
 527 1; 530 2; 531 9; 532 46; 533 28; 
 534 13; 535 4; 536 2; 544 2; 545 9; 
 546 42; 547 92; 548 54; 549 26; 550 9; 
 551 2; 565 0; 568 1; 570 1; 584 0; 

Name: M000281_A288009-101-xxx_NA_995880,69_TRUE_MDN35_FAME_Uridine 5'-monophosphate (5TMS)
Synon: MST N: Uridine 5'-monophosphate (5TMS)
Synon: RI: 995880,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A288009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A288009-101-xxx_
Synon: MST SEL MASS: 169|352|315|243|299
Synon: METB: M000281_beta-DL-_correct
Synon: METB N: 5'-UMP
Synon: METB N: 5'-uridylic acid
Synon: METB N: 5'Uridylic acid
Synon: METB N: pU
Synon: METB N: UMP
Synon: METB N: Uracil, 1-beta-D-ribofuranosyl-, 5'-phosphate
Synon: METB N: uridine 5'-(dihydrogen phosphate)
Synon: METB N: Uridine 5'-monophosphate
Synon: METB N: uridine 5'-phosphate
Synon: METB N: uridine 5'-phosphoric acid
Synon: METB N: Uridine monophosphate
Synon: METB N: URIDINE-5'-MONOPHOSPHATE
Synon: METB N: uridylate
Synon: METB N: Uridylic acid
Synon: METB N: Uridylic acid, 5'-
Synon: METB KEGG: C00105
Synon: METB MAPMAN: UMP
Synon: METB InChI: InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4?,6?,7?,8-/m1/s1
Synon: METB InChIKey: DJJCXFVJDGTHFX-PJYQUQDBSA-N
Synon: METB CLASS: Nucleotide (Monophosphate)
Synon: METB: M000281_beta-D-_preferred
Synon: METB N: 5'-UMP
Synon: METB N: 5'-uridylic acid
Synon: METB N: 5'Uridylic acid
Synon: METB N: pU
Synon: METB N: UMP
Synon: METB N: Uracil, 1-beta-D-ribofuranosyl-, 5'-phosphate
Synon: METB N: uridine 5'-(dihydrogen phosphate)
Synon: METB N: Uridine 5'-monophosphate
Synon: METB N: uridine 5'-phosphate
Synon: METB N: uridine 5'-phosphoric acid
Synon: METB N: Uridine monophosphate
Synon: METB N: URIDINE-5'-MONOPHOSPHATE
Synon: METB N: uridylate
Synon: METB N: Uridylic acid
Synon: METB N: Uridylic acid, 5'-
Synon: METB KEGG: C00105
Synon: METB MAPMAN: UMP
Synon: METB InChI: InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Synon: METB InChIKey: DJJCXFVJDGTHFX-XVFCMESISA-N
Synon: METB CLASS: Nucleotide (Monophosphate)
Synon: METB: M000281_beta-L-_rare
Synon: METB N: 5'-UMP
Synon: METB N: 5'-uridylic acid
Synon: METB N: 5'Uridylic acid
Synon: METB N: pU
Synon: METB N: UMP
Synon: METB N: Uracil, 1-beta-D-ribofuranosyl-, 5'-phosphate
Synon: METB N: uridine 5'-(dihydrogen phosphate)
Synon: METB N: Uridine 5'-monophosphate
Synon: METB N: uridine 5'-phosphate
Synon: METB N: uridine 5'-phosphoric acid
Synon: METB N: Uridine monophosphate
Synon: METB N: URIDINE-5'-MONOPHOSPHATE
Synon: METB N: uridylate
Synon: METB N: Uridylic acid
Synon: METB N: Uridylic acid, 5'-
Synon: METB KEGG: C00105
Synon: METB MAPMAN: UMP
Synon: METB InChI: InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8+/m0/s1
Synon: METB InChIKey: DJJCXFVJDGTHFX-YDLFOAGRSA-N
Synon: METB CLASS: Nucleotide (Monophosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8831a166-3947-4b62-922c-22994ed1dbab.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H53N2O10PSi5
MW: 701,087
CAS#: 32645-59-3
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2545
Num Peaks: 255
 70 41; 71 22; 72 108; 76 29; 77 52; 
 78 7; 79 16; 80 10; 81 94; 82 29; 
 83 10; 84 12; 85 35; 86 13; 87 15; 
 88 3; 89 20; 90 3; 91 6; 92 6; 
 93 6; 94 8; 95 23; 96 39; 97 70; 
 98 28; 99 169; 100 90; 101 76; 102 31; 
 103 38; 104 6; 105 10; 106 4; 107 6; 
 108 5; 109 9; 110 7; 111 24; 112 16; 
 113 83; 114 14; 115 52; 116 39; 117 31; 
 118 5; 119 17; 120 7; 121 10; 122 5; 
 123 8; 124 19; 125 24; 126 39; 127 32; 
 128 13; 129 203; 130 35; 131 53; 132 11; 
 133 169; 134 23; 135 44; 136 7; 137 21; 
 138 10; 139 7; 140 42; 141 35; 142 51; 
 143 66; 144 11; 145 11; 150 8; 151 17; 
 152 5; 153 46; 154 20; 155 22; 156 13; 
 157 16; 158 11; 159 5; 160 2; 161 4; 
 162 3; 163 6; 165 5; 166 5; 167 47; 
 168 108; 169 1000; 170 152; 171 146; 172 20; 
 173 8; 174 4; 175 3; 177 11; 178 4; 
 179 5; 181 29; 182 10; 183 52; 184 24; 
 185 91; 186 20; 187 8; 188 1; 189 7; 
 191 33; 192 5; 193 21; 194 6; 195 29; 
 196 36; 197 19; 198 6; 199 4; 201 4; 
 202 2; 203 2; 204 6; 205 4; 207 33; 
 208 8; 209 13; 210 9; 211 240; 212 37; 
 213 33; 214 6; 215 95; 216 23; 217 60; 
 218 12; 219 5; 220 2; 221 4; 222 4; 
 223 4; 225 44; 226 25; 227 89; 228 14; 
 229 19; 230 124; 231 28; 232 10; 233 3; 
 235 10; 236 6; 237 11; 238 4; 239 10; 
 240 6; 241 60; 242 23; 243 175; 244 34; 
 245 18; 246 3; 247 3; 249 1; 251 4; 
 252 5; 253 11; 254 4; 255 24; 256 33; 
 257 78; 258 98; 259 35; 260 9; 261 4; 
 263 3; 265 19; 266 4; 267 4; 269 7; 
 270 3; 271 4; 280 19; 281 26; 282 8; 
 283 21; 284 6; 285 29; 286 10; 287 5; 
 297 8; 298 13; 299 306; 300 84; 301 52; 
 302 9; 303 5; 311 12; 312 3; 313 11; 
 314 22; 315 487; 316 129; 317 77; 318 13; 
 319 6; 321 5; 323 10; 324 5; 325 4; 
 327 4; 328 16; 329 5; 337 9; 340 1; 
 341 5; 343 7; 344 2; 352 113; 353 50; 
 354 19; 355 8; 356 5; 357 4; 358 4; 
 359 3; 369 15; 370 23; 371 15; 372 5; 
 373 6; 374 2; 375 2; 382 6; 383 8; 
 384 3; 386 6; 387 32; 388 14; 389 9; 
 390 2; 395 7; 396 4; 410 3; 411 6; 
 413 10; 414 4; 415 2; 429 1; 485 9; 
 486 4; 487 3; 502 2; 597 9; 600 2; 

Name: M001111_A288010-101-xxx_NA_991087,62_TRUE_MDN35_FAME_Secologanin (TMS) BP1
Synon: MST N: Secologanin (TMS) BP1
Synon: RI: 991087,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A288010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A288010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001111_NA_correct
Synon: METB N: (-)-secologanin
Synon: METB N: 3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-2H-pyran-5-carboxylic acid, methyl ester
Synon: METB N: METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXOETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE
Synon: METB N: methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate
Synon: METB N: methyl (2S,3R,4S)-4-(formylmethyl)-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3-vinyl-2H-pyran-5-carboxylate
Synon: METB N: Secologanin
Synon: METB CAS: 19351-63-4
Synon: METB KEGG: C01852
Synon: METB InChI: InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1
Synon: METB InChIKey: CSKKDSFETGLMSB-NRZPKYKESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2311d3d3-2b0e-4a20-98df-69a5214adce1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H31O10Si
MW: 459,540
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2546
Num Peaks: 289
 70 62; 71 62; 72 175; 76 71; 77 237; 
 78 117; 79 161; 80 94; 81 205; 82 30; 
 83 72; 84 20; 85 72; 86 24; 87 47; 
 88 17; 89 254; 90 36; 91 226; 92 47; 
 93 70; 94 115; 95 94; 96 34; 97 39; 
 98 27; 99 71; 100 17; 101 175; 102 41; 
 103 1000; 104 123; 105 149; 106 220; 107 74; 
 108 34; 109 117; 110 39; 111 76; 112 14; 
 113 76; 114 17; 115 64; 116 107; 117 362; 
 118 230; 119 132; 120 63; 121 47; 122 68; 
 123 28; 124 15; 125 25; 126 21; 127 65; 
 128 48; 129 878; 130 216; 131 229; 132 66; 
 133 366; 134 91; 135 63; 136 151; 137 45; 
 138 32; 139 165; 140 19; 141 29; 142 59; 
 143 133; 144 39; 145 53; 146 236; 150 29; 
 151 53; 152 22; 153 51; 154 38; 155 140; 
 156 30; 157 134; 158 33; 159 38; 160 15; 
 161 18; 162 16; 163 39; 164 16; 165 387; 
 166 51; 167 17; 168 126; 169 674; 170 108; 
 171 64; 172 116; 173 69; 174 446; 175 108; 
 176 42; 177 35; 178 50; 179 50; 180 23; 
 181 19; 182 6; 183 40; 184 8; 185 17; 
 186 6; 187 11; 188 107; 189 178; 190 368; 
 191 271; 192 70; 193 34; 194 16; 195 10; 
 196 5; 197 6; 198 4; 199 20; 200 5; 
 201 11; 202 7; 203 35; 204 251; 205 134; 
 206 233; 207 125; 208 40; 209 11; 210 9; 
 211 6; 212 3; 213 3; 215 16; 216 5; 
 217 630; 218 154; 219 71; 220 20; 221 30; 
 222 9; 223 9; 224 6; 225 3; 226 14; 
 227 22; 228 7; 229 65; 230 27; 231 41; 
 232 13; 233 34; 234 12; 235 5; 236 5; 
 237 19; 238 967; 239 141; 240 18; 241 26; 
 242 10; 243 250; 244 66; 245 66; 246 16; 
 247 16; 248 7; 249 5; 250 2; 251 1; 
 252 2; 253 3; 254 2; 255 9; 256 3; 
 257 18; 258 48; 259 25; 260 8; 261 3; 
 262 2; 263 11; 264 4; 265 4; 266 3; 
 267 2; 268 1; 269 1; 270 1; 271 209; 
 272 53; 273 34; 274 6; 275 3; 276 1; 
 277 2; 278 8; 279 3; 280 5; 281 4; 
 282 1; 283 1; 284 0; 286 0; 287 4; 
 288 2; 289 2; 290 1; 291 10; 292 3; 
 293 3; 294 1; 295 2; 296 17; 297 4; 
 298 2; 299 1; 301 0; 302 0; 303 1; 
 304 2; 305 17; 306 6; 307 4; 308 1; 
 310 1; 312 1; 313 1; 314 0; 315 0; 
 317 5; 318 3; 319 56; 320 17; 321 8; 
 322 2; 323 1; 324 2; 325 1; 326 1; 
 327 11; 328 3; 330 1; 331 56; 332 27; 
 333 16; 334 4; 335 1; 336 0; 338 0; 
 339 0; 341 0; 343 1; 345 5; 346 1; 
 348 0; 349 0; 351 0; 355 0; 358 0; 
 360 24; 361 750; 362 266; 363 128; 364 31; 
 365 7; 366 1; 370 0; 371 0; 378 1; 
 379 0; 384 0; 403 0; 411 0; 435 0; 
 440 0; 450 1; 451 2; 452 1; 470 0; 
 513 0; 521 0; 552 0; 562 0; 

Name: M001114_A288011-101-xxx_NA_1002541,44_TRUE_MDN35_FAME_Pregnenolone, 17alpha-hydroxy- (1MEOX) (2TMS) BP
Synon: MST N: Pregnenolone, 17alpha-hydroxy- (1MEOX) (2TMS) BP
Synon: RI: 1002541,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A288011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A288011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001114_NA_correct
Synon: METB N: (3beta)-3,17-dihydroxypregn-5-en-20-one
Synon: METB N: 17alpha-hydroxypregnenolone
Synon: METB N: 17-hydroxypregnenolone
Synon: METB N: 3beta,17-dihydroxypregn-5-en-20-one
Synon: METB N: 5-pregnen-3beta,17alpha-diol-20-one
Synon: METB N: Pregnenolone, 17alpha-hydroxy-
Synon: METB KEGG: C05138
Synon: METB InChI: InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
Synon: METB InChIKey: JERGUCIJOXJXHF-TVWVXWENSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/68c94d21-1195-4a17-865a-854463470609.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C28H51NO3Si2
MW: 505,881
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2547
Num Peaks: 152
 70 191; 72 164; 76 238; 77 487; 78 303; 
 79 686; 80 83; 81 577; 82 89; 83 52; 
 84 126; 85 50; 86 59; 89 520; 90 44; 
 91 1000; 92 138; 93 462; 94 123; 95 260; 
 96 58; 97 47; 98 20; 99 52; 100 55; 
 101 69; 102 18; 103 142; 104 37; 105 812; 
 106 130; 107 307; 108 91; 109 105; 110 42; 
 111 34; 112 12; 113 82; 114 134; 115 210; 
 116 122; 117 282; 118 97; 119 263; 120 95; 
 121 125; 122 44; 123 33; 124 9; 126 14; 
 127 273; 128 132; 129 275; 130 86; 131 280; 
 132 75; 133 153; 134 52; 135 64; 136 13; 
 138 8; 139 5; 140 4; 141 90; 142 459; 
 143 431; 144 189; 145 240; 146 67; 150 12; 
 151 11; 152 9; 153 20; 154 87; 155 126; 
 156 669; 157 227; 158 437; 159 169; 160 46; 
 161 53; 162 4; 163 8; 165 37; 167 43; 
 168 49; 169 185; 170 272; 171 131; 172 281; 
 173 80; 174 109; 175 78; 176 11; 178 3; 
 179 22; 180 9; 181 122; 182 91; 183 81; 
 184 67; 185 56; 186 43; 187 58; 188 451; 
 189 67; 190 13; 193 35; 194 30; 195 92; 
 196 45; 197 41; 198 33; 199 28; 200 87; 
 201 33; 207 11; 209 31; 210 14; 211 30; 
 213 26; 214 9; 219 4; 223 7; 225 14; 
 227 19; 235 10; 237 4; 238 2; 239 10; 
 247 4; 253 38; 254 11; 275 5; 277 13; 
 278 8; 294 57; 356 14; 362 79; 363 17; 
 364 6; 384 51; 385 26; 461 9; 473 35; 
 474 262; 475 191; 476 67; 477 22; 490 8; 
 505 16; 506 11; 

Name: M001109_A288012-101-xxx_NA_1042079,56_TRUE_MDN35_FAME_Androst-4-en-3,17-dione, 19-hydroxy- (2MEOX) (1TMS) BP
Synon: MST N: Androst-4-en-3,17-dione, 19-hydroxy- (2MEOX) (1TMS) BP
Synon: RI: 1042079,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A288012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A288012-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001109_NA_correct
Synon: METB N: 19-hydroxyandrost-4-ene-3,17-dione
Synon: METB N: 19-Hydroxyandrostenedione
Synon: METB N: Androst-4-en-3,17-dione, 19-hydroxy-
Synon: METB KEGG: C05290
Synon: METB InChI: InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1
Synon: METB InChIKey: XGUHPTGEXRHMQQ-BGJMDTOESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/daaca410-4ac0-414b-8960-ae9c38890be3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H40N2O3Si
MW: 432,672
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2548
Num Peaks: 350
 70 62; 71 36; 72 89; 76 42; 77 354; 
 78 127; 79 491; 80 132; 81 146; 82 89; 
 83 40; 84 59; 85 23; 86 19; 87 38; 
 88 32; 89 399; 90 63; 91 494; 92 99; 
 93 165; 94 121; 95 69; 96 117; 98 27; 
 99 14; 100 15; 101 16; 102 40; 103 1000; 
 104 190; 105 255; 106 193; 107 130; 108 201; 
 109 130; 110 89; 111 27; 112 24; 113 16; 
 114 12; 115 181; 116 125; 117 222; 118 128; 
 119 121; 120 136; 121 58; 122 70; 123 29; 
 124 30; 125 18; 126 133; 127 61; 128 126; 
 129 165; 130 164; 131 137; 132 170; 133 81; 
 134 315; 135 131; 136 46; 137 20; 138 202; 
 139 134; 140 45; 141 78; 142 67; 143 134; 
 144 126; 145 84; 146 98; 150 22; 151 27; 
 152 73; 153 52; 154 46; 155 61; 156 118; 
 157 79; 158 150; 159 68; 160 82; 161 32; 
 162 40; 163 26; 164 23; 165 49; 166 36; 
 167 48; 168 52; 169 49; 170 77; 171 46; 
 172 61; 173 24; 174 26; 175 13; 176 32; 
 177 17; 178 42; 179 33; 180 35; 181 41; 
 182 49; 183 42; 184 55; 185 29; 186 22; 
 187 11; 188 15; 189 32; 190 51; 191 21; 
 192 49; 193 31; 194 33; 195 35; 196 44; 
 197 31; 198 32; 199 14; 200 10; 201 6; 
 202 54; 203 17; 204 33; 205 16; 206 18; 
 207 25; 208 34; 209 34; 210 58; 211 30; 
 212 38; 213 14; 214 11; 215 6; 216 9; 
 217 8; 218 10; 219 9; 220 16; 221 20; 
 222 37; 223 38; 224 85; 225 29; 226 30; 
 227 10; 228 9; 229 4; 230 6; 231 4; 
 232 6; 233 10; 234 13; 235 15; 236 16; 
 237 36; 238 34; 239 71; 240 27; 241 8; 
 242 8; 243 4; 244 21; 245 8; 246 5; 
 247 6; 248 10; 249 12; 250 61; 251 46; 
 252 130; 253 33; 254 9; 255 11; 256 11; 
 257 4; 258 12; 259 4; 260 3; 261 3; 
 262 10; 263 11; 264 12; 265 30; 266 26; 
 267 160; 268 41; 269 19; 270 91; 271 22; 
 272 5; 273 2; 274 1; 275 1; 276 1; 
 277 2; 278 2; 279 35; 280 20; 281 12; 
 282 18; 283 49; 284 15; 285 4; 286 6; 
 287 2; 288 2; 289 1; 290 1; 291 0; 
 292 0; 293 0; 294 3; 295 6; 296 8; 
 297 35; 298 32; 299 13; 301 1; 302 2; 
 303 1; 304 1; 305 1; 306 0; 307 0; 
 308 0; 309 2; 310 6; 311 48; 312 17; 
 313 5; 314 3; 315 2; 316 3; 317 2; 
 318 1; 319 1; 320 1; 321 0; 322 0; 
 323 0; 324 0; 325 1; 326 1; 327 7; 
 328 11; 329 106; 330 28; 331 5; 332 2; 
 333 1; 334 1; 335 1; 336 0; 337 0; 
 338 0; 339 1; 340 1; 341 3; 342 28; 
 343 9; 344 2; 345 1; 346 1; 347 1; 
 348 1; 349 1; 350 1; 351 1; 352 1; 
 353 1; 354 1; 355 3; 356 2; 357 1; 
 358 1; 359 2; 360 1; 361 1; 362 1; 
 364 1; 365 1; 366 1; 367 1; 368 1; 
 369 3; 370 4; 371 5; 372 4; 373 2; 
 374 1; 375 1; 376 0; 377 0; 380 1; 
 382 1; 383 1; 384 1; 385 5; 386 3; 
 387 4; 388 2; 389 1; 390 0; 391 0; 
 392 0; 393 0; 397 0; 399 1; 400 8; 
 401 38; 402 32; 403 7; 404 2; 406 0; 
 407 0; 408 0; 410 0; 412 0; 413 0; 
 414 1; 415 1; 416 1; 417 3; 418 1; 
 419 1; 420 0; 421 0; 422 0; 423 1; 
 424 0; 425 0; 427 0; 429 0; 430 1; 
 431 8; 432 138; 433 66; 434 20; 435 5; 
 436 1; 459 0; 462 0; 480 0; 545 0; 

Name: M000000_A288013-101-xxx_NA_991228,88_PRED_MDN35_FAME_D288804
Synon: MST N: D288804
Synon: RI: 991228,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A288013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A288013-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/22dc410b-13f7-4989-9fd7-9c8508689d3f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2549
Num Peaks: 92
 71 53; 72 10; 76 7; 77 8; 79 14; 
 81 28; 83 5; 84 5; 85 6; 89 55; 
 91 25; 97 3; 99 9; 101 30; 103 292; 
 104 8; 105 9; 106 7; 107 333; 108 23; 
 109 12; 111 3; 113 2; 116 10; 117 54; 
 119 5; 123 3; 127 7; 129 250; 130 14; 
 131 56; 133 168; 134 11; 143 42; 145 4; 
 146 2; 153 1; 155 11; 157 36; 159 62; 
 160 4; 163 5; 167 5; 169 68; 170 4; 
 171 3; 172 5; 173 13; 183 4; 189 30; 
 190 4; 191 230; 192 34; 193 9; 197 2; 
 203 3; 204 1000; 205 196; 206 73; 207 18; 
 208 4; 217 267; 218 58; 219 14; 221 7; 
 223 34; 230 3; 231 10; 233 13; 243 23; 
 244 3; 245 4; 246 2; 247 9; 259 1; 
 260 2; 261 2; 263 36; 271 7; 285 5; 
 287 4; 291 2; 305 25; 306 4; 307 1; 
 318 5; 331 12; 332 4; 334 1; 361 20; 
 362 2; 375 7; 

Name: M000000_A289001-101-xxx_NA_989556,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 989556,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A289001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A289001-101-xxx_
Synon: MST SEL MASS: 296|331|263|253|173
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ca99948e-d46e-4946-8ee9-e4562195ccf6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2550
Num Peaks: 39
 103 686; 117 82; 129 224; 134 60; 169 110; 
 173 328; 189 106; 191 192; 192 105; 193 58; 
 204 948; 205 188; 206 125; 207 72; 208 117; 
 217 519; 218 113; 222 220; 223 75; 231 90; 
 233 421; 234 103; 243 78; 253 176; 259 135; 
 263 426; 264 103; 266 68; 287 113; 296 1000; 
 297 346; 298 119; 305 47; 319 55; 331 951; 
 332 304; 333 133; 361 162; 369 67; 

Name: M000000_A289002-101-xxx_NA_989529,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 989529,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A289002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A289002-101-xxx_
Synon: MST SEL MASS: 169|315|243|230|258
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/54da7137-8baf-41bc-bd82-f1ea6a6fd42e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2551
Num Peaks: 167
 76 29; 97 20; 101 29; 102 23; 106 32; 
 108 29; 114 17; 116 61; 121 3; 124 29; 
 126 17; 127 29; 129 168; 130 46; 133 118; 
 140 26; 141 9; 142 17; 143 127; 150 20; 
 153 38; 163 32; 166 29; 167 6; 168 32; 
 169 1000; 170 139; 171 116; 173 58; 174 23; 
 177 17; 181 35; 183 46; 185 23; 188 12; 
 189 14; 191 116; 193 32; 195 40; 196 26; 
 197 9; 199 9; 201 29; 204 335; 205 107; 
 206 52; 207 46; 209 81; 211 295; 212 43; 
 213 38; 215 118; 216 49; 217 95; 219 9; 
 222 43; 224 6; 225 61; 226 6; 227 87; 
 228 29; 229 20; 230 147; 231 69; 233 35; 
 235 23; 237 40; 241 20; 243 124; 244 46; 
 246 12; 247 20; 253 29; 258 58; 259 46; 
 263 23; 264 23; 265 64; 266 20; 267 66; 
 268 6; 269 9; 271 20; 278 23; 280 52; 
 282 6; 283 20; 284 12; 285 29; 287 14; 
 296 98; 298 20; 299 231; 300 90; 301 38; 
 302 17; 304 14; 305 12; 308 26; 310 9; 
 311 17; 312 20; 313 9; 314 29; 315 445; 
 316 124; 317 75; 319 3; 320 6; 328 20; 
 329 9; 330 23; 331 55; 332 29; 333 9; 
 337 14; 343 20; 344 12; 353 12; 357 14; 
 358 6; 363 3; 367 29; 368 12; 370 17; 
 371 20; 372 14; 377 23; 379 14; 380 6; 
 382 12; 384 12; 387 6; 390 6; 393 20; 
 409 12; 411 12; 413 14; 417 9; 420 9; 
 421 14; 430 12; 433 12; 438 14; 442 9; 
 455 12; 458 14; 459 14; 460 14; 461 6; 
 466 20; 475 12; 476 14; 486 9; 490 9; 
 499 9; 503 14; 507 9; 509 20; 516 17; 
 518 26; 529 14; 530 17; 534 3; 542 9; 
 577 3; 588 9; 

Name: M000000_A289003-101-xxx_NA_988305,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 988305,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A289003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A289003-101-xxx_
Synon: MST SEL MASS: 131|217|288|305|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0cfd3301-1d31-4a2b-b996-4db5b44aa652.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2552
Num Peaks: 103
 70 11; 72 12; 76 8; 80 17; 81 17; 
 83 6; 84 17; 86 3; 88 5; 89 9; 
 97 5; 99 8; 100 14; 102 8; 103 158; 
 104 15; 108 22; 109 6; 112 3; 113 10; 
 115 18; 116 31; 117 42; 118 18; 127 6; 
 128 31; 129 119; 130 19; 131 1000; 132 117; 
 133 95; 140 5; 141 6; 142 16; 143 33; 
 144 53; 145 60; 146 10; 150 5; 152 4; 
 155 10; 156 18; 157 19; 159 14; 161 6; 
 163 6; 169 159; 170 39; 171 13; 174 3; 
 177 6; 182 7; 183 3; 184 5; 189 23; 
 190 11; 191 140; 192 25; 193 14; 198 30; 
 199 5; 203 11; 204 77; 205 21; 207 7; 
 216 8; 217 375; 218 104; 219 44; 220 8; 
 221 13; 229 6; 230 25; 231 11; 232 14; 
 234 4; 239 3; 243 18; 245 6; 246 13; 
 247 4; 258 15; 259 16; 265 5; 271 8; 
 272 11; 287 3; 288 54; 289 16; 290 6; 
 291 9; 293 5; 305 36; 306 14; 318 33; 
 319 15; 343 11; 344 3; 362 13; 378 9; 
 433 5; 538 5; 539 4; 

Name: M999999_A289005-101-xxx_NA_981760,06_PRED_MDN35_FAME_Catechin (5TMS)
Synon: MST N: Catechin (5TMS)
Synon: RI: 981760,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A289005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A289005-101-xxx_
Synon: MST SEL MASS: 368|355|267|249|179
Synon: METB: M000832_(+)-_preferred
Synon: METB N: (-)-catechin
Synon: METB N: ()-Catechin hydrate
Synon: METB N: (+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol
Synon: METB N: (+)-3 3' 4' 5 7-Pentahydroxyflavan
Synon: METB N: (+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol
Synon: METB N: (+)-catechin
Synon: METB N: (+)-Catechin hydrate
Synon: METB N: (+)-Catechol
Synon: METB N: (+)-Cyanidan-3-ol
Synon: METB N: (+/-)-Catechin
Synon: METB N: (2R,3S)-(+)-Catechin
Synon: METB N: (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-chromene-3,5,7-triol
Synon: METB N: (2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
Synon: METB N: (2R,3S)-Catechin
Synon: METB N: (2R-trans)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol
Synon: METB N: (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Synon: METB N: (2S,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Synon: METB N: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Synon: METB N: 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-cis)-
Synon: METB N: 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-
Synon: METB N: Catechin
Synon: METB N: Cianidanol
Synon: METB N: Cyanidanol
Synon: METB N: D-Catechin
Synon: METB N: Epicatechin
Synon: METB N: Flavan-3-ol, 5,7,3',4'-tetrahydroxy-
Synon: METB N: trans-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
Synon: METB CAS: 154-23-4
Synon: METB KEGG: C06562
Synon: METB InChI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1
Synon: METB InChIKey: PFTAWBLQPZVEMU-HIFRSBDPSA-N
Synon: METB CLASS: Flavonoid
Synon: METB: M000831_DL-_correct
Synon: METB N: (-)-catechin
Synon: METB N: ()-Catechin hydrate
Synon: METB N: (+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol
Synon: METB N: (+)-3 3' 4' 5 7-Pentahydroxyflavan
Synon: METB N: (+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol
Synon: METB N: (+)-catechin
Synon: METB N: (+)-Catechin hydrate
Synon: METB N: (+)-Catechol
Synon: METB N: (+)-Cyanidan-3-ol
Synon: METB N: (+/-)-Catechin
Synon: METB N: (2R,3S)-(+)-Catechin
Synon: METB N: (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-chromene-3,5,7-triol
Synon: METB N: (2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
Synon: METB N: (2R,3S)-Catechin
Synon: METB N: (2R-trans)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol
Synon: METB N: (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Synon: METB N: (2S,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Synon: METB N: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Synon: METB N: 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-cis)-
Synon: METB N: 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-
Synon: METB N: Catechin
Synon: METB N: Cianidanol
Synon: METB N: Cyanidanol
Synon: METB N: D-Catechin
Synon: METB N: Epicatechin
Synon: METB N: Flavan-3-ol, 5,7,3',4'-tetrahydroxy-
Synon: METB N: trans-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
Synon: METB CAS: 7295-85-4
Synon: METB KEGG: C06562
Synon: METB InChI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2
Synon: METB InChIKey: PFTAWBLQPZVEMU-UHFFFAOYSA-N
Synon: METB CLASS: Flavonoid
Synon: METB: M000832_(-)-_rare
Synon: METB N: (-)-catechin
Synon: METB N: ()-Catechin hydrate
Synon: METB N: (+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol
Synon: METB N: (+)-3 3' 4' 5 7-Pentahydroxyflavan
Synon: METB N: (+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol
Synon: METB N: (+)-catechin
Synon: METB N: (+)-Catechin hydrate
Synon: METB N: (+)-Catechol
Synon: METB N: (+)-Cyanidan-3-ol
Synon: METB N: (+/-)-Catechin
Synon: METB N: (2R,3S)-(+)-Catechin
Synon: METB N: (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-chromene-3,5,7-triol
Synon: METB N: (2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
Synon: METB N: (2R,3S)-Catechin
Synon: METB N: (2R-trans)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol
Synon: METB N: (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Synon: METB N: (2S,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Synon: METB N: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Synon: METB N: 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-cis)-
Synon: METB N: 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-
Synon: METB N: Catechin
Synon: METB N: Cianidanol
Synon: METB N: Cyanidanol
Synon: METB N: D-Catechin
Synon: METB N: Epicatechin
Synon: METB N: Flavan-3-ol, 5,7,3',4'-tetrahydroxy-
Synon: METB N: trans-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
Synon: METB KEGG: C06562
Synon: METB InChI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
Synon: METB InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
Synon: METB CLASS: Flavonoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2af502a1-c5bb-493b-bdda-9b1d727dd30a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C30H54O6Si5
MW: 651,174
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2553
Num Peaks: 291
 77 53; 78 17; 85 14; 86 3; 87 8; 
 88 5; 89 25; 90 5; 91 38; 92 5; 
 93 8; 95 7; 96 3; 97 7; 99 19; 
 101 8; 102 11; 103 62; 104 13; 105 34; 
 106 5; 107 7; 109 7; 110 3; 111 5; 
 113 3; 115 30; 116 9; 117 38; 118 7; 
 119 29; 120 5; 121 10; 123 5; 125 8; 
 127 7; 128 16; 129 23; 130 3; 131 58; 
 132 8; 133 92; 134 17; 135 30; 136 6; 
 137 9; 138 4; 141 5; 142 1; 143 9; 
 144 4; 145 12; 146 2; 150 10; 151 13; 
 152 4; 153 4; 155 2; 157 5; 159 6; 
 160 6; 161 17; 162 5; 163 19; 164 7; 
 165 17; 166 8; 167 5; 168 1; 169 2; 
 171 3; 173 6; 174 3; 175 13; 176 6; 
 177 25; 178 25; 179 305; 180 56; 181 24; 
 182 4; 183 5; 184 4; 185 3; 186 1; 
 187 5; 188 1; 189 13; 190 6; 191 76; 
 192 25; 193 52; 194 10; 195 13; 196 3; 
 197 3; 199 1; 200 1; 201 6; 202 2; 
 203 25; 204 9; 205 21; 206 24; 207 28; 
 208 8; 209 14; 210 4; 211 5; 212 1; 
 213 1; 214 2; 215 2; 216 2; 217 6; 
 218 3; 219 11; 220 5; 221 10; 222 4; 
 223 16; 224 5; 225 5; 226 2; 228 1; 
 229 2; 230 1; 231 7; 233 10; 234 4; 
 235 15; 236 8; 237 18; 238 5; 239 24; 
 240 7; 241 4; 242 1; 243 6; 247 7; 
 248 3; 249 92; 250 26; 251 28; 252 9; 
 253 23; 254 19; 255 8; 256 5; 257 2; 
 259 2; 261 3; 262 1; 263 8; 264 4; 
 265 58; 266 19; 267 139; 268 34; 269 16; 
 270 3; 272 1; 274 1; 275 2; 277 4; 
 278 5; 279 12; 280 93; 281 63; 282 25; 
 283 26; 284 8; 285 3; 289 2; 291 5; 
 292 5; 293 8; 294 13; 295 12; 296 4; 
 297 3; 298 1; 303 1; 304 1; 305 3; 
 306 2; 307 9; 308 4; 309 6; 310 2; 
 311 3; 312 1; 313 1; 314 5; 317 1; 
 318 3; 319 1; 321 2; 322 2; 323 3; 
 324 2; 325 6; 326 3; 327 3; 328 2; 
 329 1; 331 5; 332 1; 335 1; 337 4; 
 338 4; 339 10; 340 6; 341 6; 342 2; 
 343 1; 345 6; 351 2; 352 4; 353 16; 
 354 29; 355 358; 356 140; 357 70; 358 16; 
 359 5; 360 4; 365 2; 366 7; 367 58; 
 368 1000; 369 340; 370 167; 371 38; 372 10; 
 373 2; 381 3; 382 5; 383 46; 384 14; 
 385 7; 386 2; 395 2; 396 1; 397 2; 
 399 2; 405 5; 412 1; 413 1; 414 4; 
 415 1; 416 1; 417 4; 423 3; 431 1; 
 433 1; 434 1; 443 3; 444 5; 445 2; 
 459 2; 460 5; 461 11; 462 5; 463 5; 
 471 3; 472 2; 475 3; 476 3; 482 3; 
 486 4; 487 5; 488 2; 490 4; 500 4; 
 504 5; 509 3; 512 5; 518 3; 526 4; 
 531 3; 542 4; 549 6; 552 5; 560 13; 
 561 14; 564 3; 565 3; 567 3; 573 4; 
 575 3; 

Name: M000000_A289006-101-xxx_NA_989904,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 989904,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A289006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A289006-101-xxx_
Synon: MST SEL MASS: 251|105|292|179|375
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0cc0f12b-81a0-4c6c-9438-0fb33941a6cb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2554
Num Peaks: 43
 77 143; 101 61; 103 205; 105 611; 117 82; 
 129 652; 130 102; 131 102; 133 82; 135 61; 
 143 143; 169 61; 179 205; 189 61; 204 570; 
 205 143; 206 123; 217 1000; 218 221; 219 102; 
 221 41; 231 41; 233 102; 243 41; 245 41; 
 251 980; 252 164; 253 61; 257 41; 289 61; 
 292 365; 293 82; 294 41; 305 205; 306 41; 
 307 41; 319 41; 333 41; 359 41; 361 143; 
 362 61; 375 61; 450 20; 

Name: M001107_A289009-101-xxx_NA_969986,06_TRUE_MDN35_FAME_Prostaglandin E1, 6-oxo- (1MEOX) (4TMS) BP
Synon: MST N: Prostaglandin E1, 6-oxo- (1MEOX) (4TMS) BP
Synon: RI: 969986,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A289009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A289009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001107_NA_correct
Synon: METB N: (13E,15S)-11alpha,15-dihydroxy-6,9-dioxoprost-13-en-1-oic acid
Synon: METB N: 6-Keto-PGE1
Synon: METB N: 6-Ketoprostaglandin E1
Synon: METB N: 6-Keto-prostaglandin E1
Synon: METB N: 6-Oxo-PGE1
Synon: METB N: 6-oxo-prostaglandin E1
Synon: METB N: 6-Oxoprostaglandin E1
Synon: METB N: Prostaglandin E1, 6-oxo
Synon: METB KEGG: C05962
Synon: METB InChI: InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+/m0/s1
Synon: METB InChIKey: ROUDCKODIMKLNO-CTBSXBMHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/711efbd4-9a0d-4925-9197-25fcd37ec451.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2555
Num Peaks: 435
 70 81; 71 228; 72 178; 76 297; 77 397; 
 78 120; 79 412; 80 183; 81 327; 82 199; 
 83 344; 84 83; 85 85; 86 47; 87 122; 
 88 21; 89 1000; 90 106; 91 401; 92 105; 
 93 255; 94 149; 95 131; 96 133; 97 82; 
 98 60; 99 174; 100 68; 101 246; 102 50; 
 103 313; 104 108; 105 154; 106 170; 107 143; 
 108 80; 109 80; 110 222; 111 76; 112 33; 
 113 92; 114 47; 115 95; 116 106; 117 210; 
 118 184; 119 124; 120 119; 121 74; 122 53; 
 123 31; 124 34; 125 19; 126 65; 127 43; 
 128 57; 129 338; 130 219; 131 176; 132 154; 
 133 699; 134 179; 135 103; 136 48; 137 26; 
 138 16; 139 21; 140 23; 141 46; 142 133; 
 143 126; 144 154; 145 122; 146 89; 150 48; 
 151 116; 152 41; 153 32; 154 28; 155 70; 
 156 56; 157 192; 158 102; 159 82; 160 124; 
 161 62; 162 190; 163 52; 164 33; 165 27; 
 166 39; 167 219; 168 87; 169 73; 170 46; 
 171 60; 172 43; 173 481; 174 125; 175 72; 
 176 43; 177 28; 178 47; 179 30; 180 34; 
 181 37; 182 39; 183 42; 184 110; 185 71; 
 186 55; 187 37; 188 46; 189 159; 190 49; 
 191 40; 192 30; 193 48; 194 92; 195 40; 
 196 28; 197 27; 198 41; 199 96; 200 92; 
 201 52; 202 40; 203 21; 204 29; 205 21; 
 206 32; 207 85; 208 42; 209 26; 210 16; 
 211 18; 212 22; 213 20; 214 25; 215 19; 
 216 19; 217 29; 218 71; 219 33; 220 58; 
 221 92; 222 35; 223 42; 224 25; 225 98; 
 226 30; 227 23; 228 14; 229 10; 230 22; 
 231 85; 232 37; 233 19; 234 27; 235 16; 
 236 25; 237 18; 238 34; 239 28; 240 14; 
 241 28; 242 11; 243 41; 244 12; 245 19; 
 246 10; 247 16; 248 21; 249 16; 250 27; 
 251 19; 252 138; 253 40; 254 18; 255 18; 
 256 9; 257 7; 258 18; 259 17; 260 8; 
 261 8; 262 7; 263 4; 264 15; 265 15; 
 266 16; 267 19; 268 12; 269 9; 270 5; 
 271 4; 272 12; 273 12; 274 10; 275 8; 
 276 34; 277 30; 278 19; 279 13; 280 6; 
 281 28; 282 21; 283 12; 284 7; 285 5; 
 286 8; 287 9; 289 6; 290 38; 291 18; 
 292 12; 293 7; 294 11; 295 22; 296 16; 
 297 11; 298 4; 299 4; 300 3; 301 4; 
 302 5; 303 8; 304 8; 305 7; 306 16; 
 307 12; 308 61; 309 31; 310 11; 311 5; 
 312 3; 313 7; 314 5; 316 4; 317 9; 
 318 5; 320 3; 321 6; 323 4; 324 3; 
 325 6; 326 7; 327 13; 328 7; 329 11; 
 330 8; 331 9; 332 4; 333 5; 334 3; 
 335 6; 337 2; 338 2; 339 2; 340 2; 
 341 10; 342 6; 343 4; 344 3; 345 8; 
 346 5; 347 4; 348 36; 349 17; 350 7; 
 351 4; 353 6; 354 5; 355 11; 356 4; 
 357 2; 359 4; 360 4; 361 3; 363 5; 
 364 7; 365 5; 366 28; 367 21; 368 10; 
 369 12; 370 7; 371 7; 372 4; 373 5; 
 374 4; 375 4; 376 3; 377 6; 378 4; 
 379 4; 380 4; 381 3; 382 3; 383 4; 
 384 4; 385 4; 386 3; 387 4; 388 1; 
 389 2; 391 4; 392 4; 393 3; 394 4; 
 395 4; 396 4; 397 3; 398 25; 399 28; 
 400 21; 401 20; 402 11; 403 6; 404 5; 
 405 4; 406 3; 407 5; 408 4; 409 3; 
 412 1; 413 2; 414 1; 415 2; 416 3; 
 418 5; 419 15; 420 15; 421 9; 422 6; 
 423 5; 425 7; 426 6; 427 3; 429 2; 
 430 5; 431 56; 432 31; 433 13; 435 4; 
 437 7; 438 45; 439 29; 440 12; 441 4; 
 444 1; 446 1; 447 2; 449 14; 450 45; 
 451 35; 452 16; 453 8; 454 2; 455 1; 
 456 1; 457 1; 459 1; 460 1; 461 4; 
 462 5; 463 4; 464 2; 466 1; 467 3; 
 469 3; 471 0; 472 1; 473 4; 474 5; 
 475 7; 476 6; 477 4; 480 1; 481 12; 
 482 3; 483 2; 484 2; 486 1; 488 2; 
 489 12; 490 17; 491 13; 492 6; 495 2; 
 496 1; 497 1; 500 1; 501 1; 503 1; 
 505 2; 506 2; 507 2; 509 1; 510 1; 
 517 1; 520 8; 521 47; 522 35; 523 15; 
 524 6; 525 2; 526 2; 527 1; 537 2; 
 538 2; 539 2; 540 3; 541 2; 542 1; 
 552 1; 554 1; 560 1; 563 0; 567 2; 
 568 1; 570 1; 571 2; 572 2; 577 0; 
 579 3; 580 4; 582 3; 584 2; 585 1; 
 586 1; 587 1; 589 0; 595 2; 598 1; 

Name: M001116_A289010-101-xxx_NA_962884,69_TRUE_MDN35_FAME_Aphidicolin (4TMS)
Synon: MST N: Aphidicolin (4TMS)
Synon: RI: 962884,69
Synon: RI MDN35 FAME: TRUE
Synon: MST: A289010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A289010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001116_NA_correct
Synon: METB N: (1S,2S,5R,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.0^{1,10}.0^{2,7}]hexadecane-5,13-diol
Synon: METB N: 6,13-di(hydroxymethyl)-2,6-dimethyl-(1S,2S,5R,6R,7R,10S,12R,13R)-tetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diol (Aphidicolin)
Synon: METB N: 6,13-di(hydroxymethyl)-2,6-dimethyl-(1S,2S,5R,6R,7R,10S,12R,13R)-tetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diol(Aphidicolin)
Synon: METB N: aphidicholin
Synon: METB N: Aphidicolin
Synon: METB N: Aphidicolin Nigrospora sphaerica
Synon: METB CAS: 38966-21-1
Synon: METB KEGG: C06088
Synon: METB InChI: InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
Synon: METB InChIKey: NOFOAYPPHIUXJR-APNQCZIXSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4876e954-f922-453f-949e-6c76e5c2bc62.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C32H66O4Si4
MW: 627,207
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2556
Num Peaks: 457
 70 8; 71 9; 72 32; 76 26; 77 53; 
 78 10; 79 152; 80 17; 81 152; 82 12; 
 83 22; 84 3; 85 16; 86 2; 87 11; 
 88 10; 89 22; 90 4; 91 237; 92 30; 
 93 201; 94 22; 95 143; 96 12; 97 13; 
 98 2; 99 13; 100 2; 101 32; 102 7; 
 103 411; 104 46; 105 251; 106 34; 107 146; 
 108 18; 109 57; 110 5; 111 8; 112 2; 
 113 10; 114 2; 115 48; 116 18; 117 1000; 
 118 116; 119 227; 120 30; 121 83; 122 12; 
 123 18; 124 2; 125 5; 126 2; 127 28; 
 128 21; 129 249; 130 54; 131 233; 132 39; 
 133 255; 134 38; 135 50; 136 6; 137 5; 
 138 1; 139 3; 140 2; 141 36; 142 34; 
 143 262; 144 47; 145 141; 146 25; 150 12; 
 151 17; 152 5; 153 9; 154 8; 155 146; 
 156 55; 157 116; 158 23; 159 79; 160 15; 
 161 49; 162 8; 163 13; 164 3; 165 13; 
 166 6; 167 26; 168 16; 169 95; 170 23; 
 171 71; 172 18; 173 44; 174 10; 175 26; 
 176 4; 177 12; 178 3; 179 27; 180 10; 
 181 40; 182 15; 183 63; 184 15; 185 52; 
 186 12; 187 21; 188 5; 189 9; 190 2; 
 191 28; 192 7; 193 28; 194 11; 195 45; 
 196 13; 197 40; 198 10; 199 25; 200 6; 
 201 15; 202 4; 203 6; 204 3; 205 15; 
 206 9; 207 22; 208 23; 209 47; 210 13; 
 211 29; 212 9; 213 112; 214 21; 215 19; 
 216 4; 217 14; 218 5; 219 11; 220 5; 
 221 15; 222 6; 223 15; 224 5; 225 25; 
 226 7; 227 41; 228 8; 229 7; 230 6; 
 231 18; 232 8; 233 17; 234 6; 235 11; 
 236 4; 237 6; 238 3; 239 10; 240 5; 
 241 7; 242 3; 243 5; 244 2; 245 4; 
 246 2; 247 6; 248 3; 249 6; 250 2; 
 251 3; 252 3; 253 42; 254 10; 255 12; 
 256 3; 257 4; 258 2; 259 4; 260 2; 
 261 5; 262 3; 263 8; 264 4; 265 3; 
 266 1; 267 29; 268 7; 269 4; 270 5; 
 271 5; 272 2; 273 4; 274 2; 275 4; 
 276 2; 277 2; 278 1; 279 1; 280 1; 
 281 1; 282 1; 283 2; 284 1; 285 1; 
 286 1; 287 3; 288 1; 289 3; 290 2; 
 291 3; 292 1; 293 1; 294 0; 295 1; 
 296 1; 297 1; 298 1; 299 1; 300 1; 
 301 4; 302 2; 303 42; 304 12; 305 4; 
 306 1; 307 1; 308 1; 309 1; 310 1; 
 311 1; 312 1; 313 1; 314 1; 315 4; 
 316 2; 317 5; 318 2; 319 1; 320 1; 
 321 1; 322 0; 323 1; 324 1; 325 1; 
 326 1; 327 2; 328 1; 329 5; 330 5; 
 331 29; 332 9; 333 3; 334 1; 335 1; 
 336 1; 337 1; 338 1; 339 1; 340 0; 
 341 1; 342 2; 343 18; 344 7; 345 9; 
 346 3; 347 2; 348 1; 349 1; 350 1; 
 351 1; 352 1; 353 0; 354 1; 355 1; 
 356 1; 357 4; 358 2; 359 1; 360 3; 
 361 9; 362 3; 363 2; 364 1; 365 1; 
 366 0; 367 0; 368 0; 369 0; 370 0; 
 371 0; 372 0; 373 0; 374 1; 375 0; 
 376 0; 377 1; 378 1; 379 2; 380 1; 
 381 1; 382 0; 383 0; 384 0; 385 0; 
 386 0; 387 0; 388 0; 389 0; 390 1; 
 391 5; 392 2; 393 1; 394 1; 395 0; 
 396 0; 397 0; 398 0; 399 0; 400 0; 
 401 0; 402 0; 403 1; 404 1; 405 2; 
 406 1; 407 1; 408 0; 409 0; 410 0; 
 411 0; 412 0; 413 0; 414 0; 415 0; 
 416 0; 417 1; 418 1; 419 4; 420 4; 
 421 2; 422 1; 423 0; 424 0; 425 0; 
 426 0; 427 0; 428 0; 429 0; 430 0; 
 431 1; 432 3; 433 19; 434 11; 435 5; 
 436 2; 437 1; 438 0; 439 0; 440 0; 
 441 0; 442 0; 443 0; 444 0; 445 0; 
 446 0; 447 1; 448 0; 449 1; 450 0; 
 451 0; 452 0; 453 0; 454 0; 455 0; 
 456 0; 457 0; 458 0; 459 0; 460 0; 
 461 0; 463 0; 464 0; 465 0; 466 0; 
 467 0; 468 0; 469 0; 470 0; 471 0; 
 474 0; 475 0; 477 0; 478 0; 479 0; 
 480 0; 481 0; 482 0; 483 0; 485 0; 
 487 0; 488 0; 493 0; 494 0; 495 0; 
 496 0; 497 0; 499 0; 504 0; 508 0; 
 509 0; 510 0; 511 0; 516 0; 518 0; 
 519 1; 520 2; 521 6; 522 57; 523 373; 
 524 285; 525 127; 526 43; 527 12; 528 3; 
 529 1; 530 0; 531 0; 532 0; 533 0; 
 534 0; 535 0; 536 1; 537 0; 538 0; 
 547 0; 548 0; 550 0; 551 0; 552 0; 
 553 0; 554 0; 568 0; 569 0; 571 0; 
 572 0; 573 0; 574 0; 590 0; 591 0; 
 592 0; 593 0; 

Name: M000000_A289011-101-xxx_NA_989413,12_PRED_MDN35_FAME_18|0_8|0_Mycolic_acid_1MeO
Synon: MST N: 18|0_8|0_Mycolic_acid_1MeO
Synon: RI: 989413,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A289011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A289011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a652e4fa-4a1f-4edb-b027-ab0c7da4c957.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2557
Num Peaks: 170
 71 102; 77 10; 82 27; 83 227; 85 121; 
 86 9; 88 11; 89 285; 90 32; 91 43; 
 95 72; 96 48; 97 137; 98 45; 101 25; 
 102 8; 103 214; 104 23; 107 26; 109 70; 
 110 28; 111 42; 113 23; 114 12; 115 22; 
 118 10; 122 12; 124 21; 125 60; 126 14; 
 127 25; 129 151; 131 22; 133 263; 134 22; 
 135 24; 140 11; 144 11; 145 41; 146 73; 
 150 7; 153 13; 155 10; 156 10; 159 277; 
 160 36; 161 28; 162 8; 164 9; 166 7; 
 167 21; 168 7; 169 30; 171 17; 173 34; 
 175 12; 176 7; 178 9; 181 11; 185 22; 
 186 26; 193 13; 199 22; 200 5; 202 13; 
 203 11; 205 10; 207 24; 208 11; 211 11; 
 213 14; 215 55; 216 12; 219 8; 221 20; 
 223 9; 224 4; 227 8; 228 5; 233 8; 
 237 7; 238 4; 241 11; 242 10; 243 76; 
 244 29; 245 14; 247 7; 251 7; 252 8; 
 255 14; 256 7; 258 437; 259 91; 260 24; 
 265 8; 267 11; 271 100; 272 21; 281 36; 
 287 253; 288 69; 292 5; 294 4; 296 6; 
 297 12; 303 6; 304 4; 309 10; 313 1000; 
 314 257; 315 71; 316 20; 318 4; 319 6; 
 321 6; 325 7; 326 7; 329 6; 331 5; 
 335 4; 336 6; 339 6; 349 5; 350 5; 
 355 16; 356 7; 357 6; 360 4; 361 8; 
 363 4; 365 4; 367 7; 369 18; 379 5; 
 382 4; 384 6; 385 9; 397 6; 402 4; 
 406 4; 411 4; 414 4; 420 4; 423 5; 
 433 4; 438 4; 441 4; 446 6; 450 5; 
 451 18; 467 15; 468 8; 480 4; 483 407; 
 484 155; 486 12; 488 4; 489 4; 491 5; 
 497 5; 499 4; 517 4; 521 4; 525 3; 
 530 4; 539 4; 549 6; 566 4; 569 4; 

Name: M000171_A290002-101-xxx_NA_922726,31_TRUE_MDN35_FAME_Melibiose (1MEOX) (8TMS) BP
Synon: MST N: Melibiose (1MEOX) (8TMS) BP
Synon: RI: 922726,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A290002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A290002-101-xxx_
Synon: MST SEL MASS: 160|480|204|319|361
Synon: METB: M000171_D-_preferred
Synon: METB N: 1-alpha-D-galactopyranosyl-6-D-glucose
Synon: METB N: 6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
Synon: METB N: 6-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-2,3,4,5-tetraol
Synon: METB N: 6-O-alpha-D-Galactopyranosyl-D-glucose
Synon: METB N: alpha-D-Galp-1,6-D-Glc
Synon: METB N: alpha-D-Melibiose hydrate
Synon: METB N: D-(+)-Melibiose monohydrate
Synon: METB N: Melibiose
Synon: METB CAS: 585-99-9
Synon: METB KEGG: C05402
Synon: METB MAPMAN: Melibiose
Synon: METB InChI: InChI=1S/C12H22O11.H2O/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4;/h3-20H,1-2H2;1H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12?;/m1./s1
Synon: METB InChIKey: RGFAEJSLSYUKCO-XTUGYOKDSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000171_DL-_correct
Synon: METB N: 1-alpha-D-galactopyranosyl-6-D-glucose
Synon: METB N: 6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
Synon: METB N: 6-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-2,3,4,5-tetraol
Synon: METB N: 6-O-alpha-D-Galactopyranosyl-D-glucose
Synon: METB N: alpha-D-Galp-1,6-D-Glc
Synon: METB N: alpha-D-Melibiose hydrate
Synon: METB N: D-(+)-Melibiose monohydrate
Synon: METB N: Melibiose
Synon: METB KEGG: C00252
Synon: METB MAPMAN: Melibiose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2
Synon: METB InChIKey: DLRVVLDZNNYCBX-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aa897741-4c01-4c03-b6be-303b55abff36.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2559
Num Peaks: 216
 76 12; 77 15; 81 38; 82 7; 83 9; 
 85 17; 86 6; 87 12; 88 8; 89 116; 
 90 11; 91 8; 94 2; 95 5; 97 15; 
 99 14; 100 57; 101 92; 102 36; 103 509; 
 104 50; 105 52; 106 6; 109 17; 111 12; 
 112 4; 113 21; 114 10; 115 23; 116 53; 
 117 169; 118 18; 119 20; 125 3; 127 14; 
 128 8; 129 388; 130 56; 131 81; 132 14; 
 133 194; 134 25; 135 15; 139 7; 140 4; 
 141 12; 142 14; 143 63; 144 10; 145 22; 
 150 9; 151 6; 152 3; 153 10; 154 5; 
 155 64; 156 13; 157 58; 158 12; 159 17; 
 160 220; 161 106; 162 20; 163 28; 164 4; 
 165 3; 167 4; 168 6; 169 283; 170 46; 
 171 26; 172 10; 173 15; 174 6; 175 14; 
 176 3; 177 16; 178 6; 179 3; 181 4; 
 182 2; 183 10; 185 5; 186 5; 187 8; 
 189 90; 190 24; 191 223; 192 38; 193 19; 
 194 4; 195 2; 196 3; 197 3; 199 7; 
 200 5; 201 15; 202 7; 203 44; 204 1000; 
 205 251; 206 99; 207 35; 208 6; 209 3; 
 210 3; 211 2; 214 6; 215 13; 216 9; 
 217 543; 218 129; 219 60; 220 11; 221 27; 
 222 6; 223 4; 227 11; 228 15; 229 30; 
 230 19; 231 38; 232 12; 233 39; 234 10; 
 235 16; 237 3; 239 3; 240 3; 241 11; 
 242 7; 243 117; 244 31; 245 32; 246 15; 
 247 18; 248 5; 249 3; 251 1; 255 4; 
 256 3; 257 8; 258 4; 259 27; 260 6; 
 261 4; 262 4; 263 4; 265 6; 266 2; 
 268 10; 269 6; 270 7; 271 118; 272 30; 
 273 39; 274 14; 275 11; 276 7; 277 9; 
 278 4; 279 5; 289 4; 290 3; 291 33; 
 292 8; 293 6; 300 18; 301 5; 302 3; 
 303 3; 304 5; 305 48; 306 18; 307 23; 
 308 6; 309 3; 317 12; 318 11; 319 88; 
 320 27; 321 14; 322 3; 323 1; 328 2; 
 331 41; 332 18; 333 10; 334 4; 335 4; 
 336 1; 337 5; 342 1; 343 2; 344 2; 
 345 8; 346 3; 347 3; 349 5; 350 2; 
 359 8; 360 19; 361 586; 362 187; 363 101; 
 364 27; 365 7; 376 4; 379 1; 390 31; 
 393 3; 435 2; 451 15; 452 7; 453 4; 
 480 13; 

Name: M000000_A290003-101-xxx_NA_992497,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 992497,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A290003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A290003-101-xxx_
Synon: MST SEL MASS: 324|361|450|309|243
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0c41ff85-bc49-4f2b-9501-c8dc3a7d3838.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2560
Num Peaks: 91
 71 33; 72 91; 76 41; 77 83; 81 124; 
 85 41; 87 33; 89 149; 91 124; 99 41; 
 101 116; 102 50; 103 1000; 104 107; 105 124; 
 109 66; 111 33; 113 58; 115 132; 116 107; 
 117 372; 118 41; 119 182; 127 33; 129 909; 
 130 231; 131 430; 132 91; 133 355; 134 74; 
 135 41; 143 124; 145 58; 146 33; 153 33; 
 155 124; 157 132; 159 50; 161 107; 162 91; 
 163 50; 169 653; 170 91; 171 66; 177 33; 
 183 33; 187 33; 189 132; 191 231; 192 99; 
 193 41; 199 41; 203 99; 204 264; 205 215; 
 206 58; 207 41; 217 818; 218 207; 219 149; 
 220 41; 221 66; 229 74; 230 33; 231 66; 
 232 83; 233 50; 234 33; 235 74; 243 306; 
 244 74; 245 74; 252 33; 271 248; 272 58; 
 273 33; 293 74; 294 66; 309 99; 310 33; 
 319 58; 323 33; 324 826; 325 264; 326 99; 
 331 50; 361 529; 362 207; 363 91; 450 99; 
 451 58; 

Name: M000000_A290004-101-xxx_NA_991434_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 991434
Synon: RI MDN35 FAME: PRED
Synon: MST: A290004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A290004-101-xxx_
Synon: MST SEL MASS: 105|535|417|273|204
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/869fe709-d122-45c9-82ad-f0cc14972786.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2561
Num Peaks: 172
 70 19; 72 24; 76 11; 77 14; 80 6; 
 81 7; 83 15; 87 7; 88 5; 91 9; 
 94 5; 96 12; 99 6; 100 20; 101 37; 
 102 6; 103 40; 105 309; 106 24; 107 7; 
 115 54; 116 50; 117 163; 118 19; 123 31; 
 126 12; 127 10; 129 81; 130 67; 131 50; 
 132 27; 135 14; 137 8; 138 14; 139 9; 
 141 14; 143 56; 144 18; 152 12; 154 9; 
 155 25; 156 10; 157 57; 158 28; 159 8; 
 161 13; 162 4; 164 8; 168 6; 169 35; 
 170 100; 171 31; 173 155; 174 37; 175 15; 
 177 10; 179 53; 180 9; 182 6; 183 43; 
 184 12; 185 7; 186 20; 187 8; 188 13; 
 189 43; 190 8; 191 28; 195 15; 197 11; 
 199 10; 202 6; 203 11; 204 1000; 205 130; 
 206 83; 211 17; 212 7; 213 7; 214 10; 
 215 10; 217 199; 218 53; 219 15; 220 17; 
 226 6; 229 26; 230 12; 231 41; 232 14; 
 233 12; 237 5; 239 9; 240 8; 242 13; 
 243 6; 245 40; 246 61; 247 11; 248 7; 
 254 5; 256 7; 257 18; 258 11; 259 21; 
 270 6; 272 9; 273 85; 274 23; 275 11; 
 276 3; 287 5; 288 5; 289 3; 291 12; 
 300 9; 301 22; 302 6; 303 6; 304 3; 
 305 48; 306 5; 307 8; 314 3; 316 3; 
 317 3; 318 5; 319 44; 320 12; 321 13; 
 335 3; 347 5; 348 4; 360 3; 363 21; 
 365 53; 366 11; 367 3; 374 3; 378 3; 
 390 3; 392 8; 393 4; 417 62; 418 23; 
 419 16; 420 4; 436 19; 437 4; 438 4; 
 440 3; 447 13; 448 10; 449 14; 480 3; 
 487 23; 488 8; 491 18; 492 4; 493 6; 
 494 7; 495 3; 497 6; 498 3; 535 137; 
 536 58; 537 36; 538 26; 539 4; 540 6; 
 567 9; 569 3; 

Name: M000564_A290005-101-xxx_NA_992849,81_PRED_MDN35_FAME_Nonacosane, n-
Synon: MST N: Nonacosane, n-
Synon: RI: 992849,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A290005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A290005-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|408
Synon: METB: M000564_n-_preferred
Synon: METB N: CH3-[CH2]27-CH3
Synon: METB N: n-nonacosane
Synon: METB N: nonacosane
Synon: METB N: Nonacosane
Synon: METB N: Nonacosane, n-
Synon: METB KEGG: C08384
Synon: METB InChI: InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3
Synon: METB InChIKey: IGGUPRCHHJZPBS-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/72e1df09-508a-4fb6-bbaa-aee81d3f5af8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C29H60
MW: 408,788
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2562
Num Peaks: 76
 70 126; 71 1000; 72 51; 79 5; 81 19; 
 82 49; 83 171; 84 72; 85 677; 86 41; 
 95 9; 96 32; 97 161; 98 54; 99 283; 
 100 19; 110 17; 111 93; 112 44; 113 190; 
 114 15; 124 14; 125 50; 126 36; 127 134; 
 128 13; 138 10; 139 23; 140 30; 141 106; 
 142 10; 152 6; 153 13; 154 26; 155 80; 
 156 8; 166 5; 167 9; 168 22; 169 62; 
 170 6; 180 4; 181 5; 182 18; 183 49; 
 184 6; 195 4; 196 15; 197 39; 198 5; 
 210 14; 211 32; 212 5; 224 12; 225 27; 
 226 4; 238 9; 239 22; 240 4; 252 9; 
 253 18; 266 6; 267 15; 280 6; 281 13; 
 294 5; 295 12; 308 4; 309 10; 322 4; 
 323 9; 336 4; 337 9; 351 8; 365 5; 
 408 9; 

Name: M000000_A290008-101-xxx_NA_994014,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 994014,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A290008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A290008-101-xxx_
Synon: MST SEL MASS: 332|464|361|374|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0e15ef1f-bed1-4b33-9f8e-b860e22cbd05.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2563
Num Peaks: 19
 103 478; 117 299; 129 478; 169 336; 191 336; 
 204 515; 205 373; 207 261; 217 851; 218 187; 
 243 261; 271 224; 332 1000; 333 299; 361 963; 
 362 336; 363 149; 374 261; 464 224; 

Name: M000249_A290009-101-xxx_NA_969084,75_PRED_MDN35_FAME_Gibberellin A3 (3TMS)
Synon: MST N: Gibberellin A3 (3TMS)
Synon: RI: 969084,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A290009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A290009-101-xxx_
Synon: MST SEL MASS: 445|472|562|547|297
Synon: METB: M000249_(+)-_preferred
Synon: METB N: (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid
Synon: METB N: 2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid
Synon: METB N: GA1
Synon: METB N: GA3
Synon: METB N: Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-
Synon: METB N: Gibbane-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-
Synon: METB N: Gibberellic acid
Synon: METB N: Gibberellic acid A3
Synon: METB N: Gibberellin
Synon: METB N: gibberellin 3
Synon: METB N: Gibberellin A1
Synon: METB N: gibberellin A3
Synon: METB N: Gibberellin A3
Synon: METB N: Gibberellinsaeure
Synon: METB CAS: 77-06-5
Synon: METB KEGG: C01699
Synon: METB MAPMAN: Gibberellate (GA3)
Synon: METB InChI: InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
Synon: METB InChIKey: IXORZMNAPKEEDV-OBDJNFEBSA-N
Synon: METB CLASS: Terpenoid (Gibberellin)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6b6eceae-c4fd-4455-86bd-773208a6221f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C28H46O6Si3
MW: 562,919
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2564
Num Peaks: 418
 70 55; 71 66; 72 224; 76 419; 77 531; 
 78 98; 79 226; 80 16; 81 63; 82 25; 
 83 116; 84 19; 85 118; 86 20; 87 52; 
 88 26; 89 130; 90 29; 91 489; 92 63; 
 93 77; 94 16; 95 67; 96 19; 97 74; 
 98 26; 99 109; 100 17; 101 76; 102 35; 
 103 333; 104 87; 105 330; 106 56; 107 62; 
 108 14; 109 157; 110 20; 111 85; 112 17; 
 113 89; 114 22; 115 369; 116 113; 117 446; 
 118 88; 119 166; 120 36; 121 62; 122 11; 
 123 39; 124 11; 125 82; 126 32; 127 166; 
 128 247; 129 356; 130 78; 131 251; 132 99; 
 133 416; 134 89; 135 131; 136 17; 137 36; 
 138 10; 139 76; 140 59; 141 654; 142 201; 
 143 258; 144 47; 145 103; 146 30; 150 50; 
 151 114; 152 150; 153 239; 154 113; 155 319; 
 156 123; 157 485; 158 76; 159 74; 160 14; 
 161 62; 162 23; 163 129; 164 59; 165 435; 
 166 186; 167 652; 168 167; 169 175; 170 62; 
 171 76; 172 21; 173 32; 174 11; 175 42; 
 176 39; 177 148; 178 289; 179 417; 180 271; 
 181 267; 182 98; 183 184; 184 41; 185 74; 
 186 21; 187 31; 188 14; 189 90; 190 68; 
 191 307; 192 230; 193 1000; 194 358; 195 196; 
 196 58; 197 61; 198 23; 199 70; 200 25; 
 201 51; 202 44; 203 89; 204 75; 205 192; 
 206 409; 207 762; 208 761; 209 275; 210 73; 
 211 50; 212 14; 213 32; 214 22; 215 57; 
 216 32; 217 74; 218 39; 219 163; 220 150; 
 221 457; 222 140; 223 126; 224 41; 225 55; 
 226 18; 227 38; 228 22; 229 70; 230 44; 
 231 83; 232 35; 233 94; 234 38; 235 116; 
 236 53; 237 137; 238 47; 239 50; 240 20; 
 241 43; 242 23; 243 84; 244 62; 245 78; 
 246 42; 247 56; 248 52; 249 54; 250 31; 
 251 70; 252 47; 253 90; 254 44; 255 84; 
 256 52; 257 106; 258 45; 259 55; 260 23; 
 261 52; 262 15; 263 27; 264 30; 265 98; 
 266 61; 267 221; 268 149; 269 124; 270 71; 
 271 132; 272 46; 273 49; 274 24; 275 53; 
 276 14; 277 23; 278 12; 279 48; 280 59; 
 281 462; 282 209; 283 176; 284 66; 285 59; 
 286 22; 287 25; 288 14; 289 12; 290 6; 
 291 11; 292 11; 293 43; 294 64; 295 303; 
 296 320; 297 544; 298 179; 299 94; 300 31; 
 301 30; 302 12; 303 12; 304 12; 305 10; 
 306 5; 307 23; 308 24; 309 265; 310 211; 
 311 525; 312 167; 313 85; 314 29; 315 23; 
 316 10; 317 19; 318 10; 319 33; 320 17; 
 321 30; 322 14; 323 111; 324 36; 325 58; 
 326 42; 327 76; 328 31; 329 24; 330 10; 
 331 19; 332 8; 333 10; 334 5; 335 30; 
 336 21; 337 59; 338 70; 339 97; 340 49; 
 341 68; 342 25; 343 25; 344 16; 345 23; 
 346 21; 347 108; 348 35; 349 17; 350 7; 
 351 5; 352 4; 353 25; 354 57; 355 165; 
 356 67; 357 56; 358 30; 359 30; 360 16; 
 361 14; 362 9; 363 82; 364 42; 365 18; 
 366 11; 367 28; 368 11; 369 22; 370 22; 
 371 62; 372 33; 373 54; 374 29; 375 30; 
 376 12; 377 7; 381 4; 382 22; 383 33; 
 384 31; 385 65; 386 99; 387 92; 388 58; 
 389 35; 390 13; 391 6; 392 3; 393 1; 
 395 5; 396 1; 397 7; 398 13; 399 134; 
 400 75; 401 73; 402 32; 403 15; 404 7; 
 405 11; 406 5; 407 3; 410 2; 411 17; 
 412 12; 413 72; 414 32; 415 46; 416 33; 
 417 38; 418 15; 419 5; 420 2; 421 1; 
 422 1; 423 1; 424 1; 425 5; 426 36; 
 427 302; 428 266; 429 173; 430 82; 431 67; 
 432 25; 433 10; 434 4; 436 1; 438 1; 
 439 4; 440 2; 441 2; 442 4; 443 43; 
 444 97; 445 625; 446 239; 447 88; 448 22; 
 449 7; 450 4; 451 1; 453 1; 454 1; 
 455 3; 456 5; 457 41; 458 17; 459 11; 
 460 4; 461 3; 470 1; 471 12; 472 85; 
 473 42; 474 21; 475 9; 476 5; 477 2; 
 478 4; 487 4; 488 4; 489 16; 490 10; 
 491 5; 492 1; 501 6; 503 25; 504 17; 
 505 11; 507 7; 508 4; 516 14; 517 87; 
 518 77; 519 51; 520 31; 521 23; 522 10; 
 533 56; 534 49; 535 30; 536 11; 547 255; 
 548 120; 549 53; 550 14; 551 3; 562 629; 
 563 343; 564 153; 565 46; 

Name: M000249_A290010-101-xxx_NA_951194,5_PRED_MDN35_FAME_Gibberellin A3 (3TMS)
Synon: MST N: Gibberellin A3 (3TMS)
Synon: RI: 951194,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A290010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A290010-101-xxx_
Synon: MST SEL MASS: 445|472|562|547|427
Synon: METB: M000249_(+)-_preferred
Synon: METB N: (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid
Synon: METB N: 2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid
Synon: METB N: GA1
Synon: METB N: GA3
Synon: METB N: Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-
Synon: METB N: Gibbane-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-
Synon: METB N: Gibberellic acid
Synon: METB N: Gibberellic acid A3
Synon: METB N: Gibberellin
Synon: METB N: gibberellin 3
Synon: METB N: Gibberellin A1
Synon: METB N: gibberellin A3
Synon: METB N: Gibberellin A3
Synon: METB N: Gibberellinsaeure
Synon: METB CAS: 77-06-5
Synon: METB KEGG: C01699
Synon: METB MAPMAN: Gibberellate (GA3)
Synon: METB InChI: InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
Synon: METB InChIKey: IXORZMNAPKEEDV-OBDJNFEBSA-N
Synon: METB CLASS: Terpenoid (Gibberellin)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b5426c2d-9454-435c-bbcc-167c052b7329.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C28H46O6Si3
MW: 562,919
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2565
Num Peaks: 388
 70 41; 71 51; 72 196; 76 337; 77 388; 
 78 77; 79 188; 80 15; 81 73; 83 88; 
 85 130; 86 35; 87 64; 88 33; 89 158; 
 90 34; 91 576; 92 78; 93 92; 94 28; 
 95 76; 96 31; 97 84; 98 42; 99 129; 
 100 27; 101 88; 102 44; 103 394; 104 97; 
 105 401; 106 67; 107 74; 108 19; 109 168; 
 110 30; 111 94; 112 24; 113 102; 114 26; 
 115 438; 116 132; 117 519; 118 103; 119 191; 
 120 37; 121 81; 122 14; 123 43; 124 13; 
 125 96; 126 39; 127 187; 128 298; 129 425; 
 130 94; 131 297; 132 117; 133 504; 134 103; 
 135 162; 136 21; 137 42; 138 13; 139 91; 
 140 71; 141 837; 142 243; 143 317; 144 62; 
 145 124; 146 29; 150 61; 151 136; 152 185; 
 153 292; 154 145; 155 382; 156 142; 157 617; 
 158 98; 159 93; 160 16; 161 80; 162 33; 
 163 155; 164 71; 165 529; 166 224; 167 781; 
 168 198; 169 207; 170 72; 171 84; 172 25; 
 173 36; 174 14; 175 51; 176 48; 177 177; 
 178 342; 179 495; 180 303; 181 316; 182 112; 
 183 203; 184 49; 185 85; 186 25; 187 41; 
 188 21; 189 109; 190 83; 191 363; 192 263; 
 193 1000; 194 402; 195 232; 196 72; 197 77; 
 198 29; 199 83; 200 29; 201 62; 202 57; 
 203 109; 204 91; 205 238; 206 502; 207 930; 
 208 551; 209 270; 210 70; 211 59; 212 18; 
 213 41; 214 27; 215 74; 216 39; 217 122; 
 218 58; 219 211; 220 189; 221 595; 222 189; 
 223 189; 224 52; 225 66; 226 17; 227 49; 
 228 31; 229 89; 230 58; 231 101; 232 42; 
 233 116; 234 53; 235 107; 236 57; 237 169; 
 238 61; 239 62; 240 24; 241 53; 242 31; 
 243 113; 244 79; 245 95; 246 50; 247 66; 
 248 53; 249 63; 250 37; 251 87; 252 59; 
 253 118; 254 58; 255 98; 256 64; 257 149; 
 258 59; 259 78; 260 28; 261 51; 262 15; 
 263 35; 264 30; 265 130; 266 84; 267 286; 
 268 174; 269 156; 270 92; 271 189; 272 63; 
 273 59; 274 22; 275 32; 276 12; 277 30; 
 278 19; 279 70; 280 86; 281 695; 282 290; 
 283 239; 284 87; 285 86; 286 33; 287 35; 
 288 13; 289 12; 290 7; 291 11; 292 12; 
 293 62; 294 88; 295 413; 296 463; 297 556; 
 298 198; 299 118; 300 37; 301 25; 302 11; 
 303 11; 304 8; 305 10; 306 8; 307 27; 
 308 38; 309 466; 310 292; 311 639; 312 202; 
 313 114; 314 37; 315 32; 316 18; 317 22; 
 318 11; 319 24; 320 13; 321 39; 322 19; 
 323 143; 324 44; 325 82; 326 63; 327 94; 
 328 39; 329 29; 330 12; 331 25; 332 10; 
 333 10; 334 5; 335 16; 336 19; 337 95; 
 338 102; 339 151; 340 77; 341 95; 342 39; 
 343 34; 344 22; 345 33; 346 31; 347 97; 
 348 32; 349 17; 350 11; 351 5; 353 37; 
 354 84; 355 203; 356 85; 357 87; 358 44; 
 359 39; 360 22; 361 20; 362 14; 363 35; 
 364 20; 365 11; 367 44; 368 21; 369 36; 
 370 32; 371 91; 372 44; 373 68; 374 37; 
 375 42; 376 15; 377 12; 378 5; 382 36; 
 383 60; 384 45; 385 102; 386 132; 387 116; 
 388 80; 389 39; 390 15; 391 4; 392 2; 
 395 12; 396 10; 397 21; 398 25; 399 218; 
 400 106; 401 114; 402 43; 403 21; 404 7; 
 405 6; 406 2; 407 1; 411 37; 412 23; 
 413 101; 414 38; 415 75; 416 53; 417 33; 
 418 10; 419 4; 425 12; 426 59; 427 587; 
 428 369; 429 277; 430 130; 431 115; 432 33; 
 433 13; 439 3; 443 83; 444 140; 445 596; 
 446 236; 447 84; 448 19; 449 7; 450 1; 
 455 9; 457 77; 458 25; 459 14; 460 3; 
 461 9; 471 12; 472 154; 473 63; 474 27; 
 475 13; 476 10; 488 12; 489 25; 490 17; 
 491 7; 503 64; 504 26; 505 13; 516 13; 
 517 197; 518 103; 519 69; 520 57; 521 24; 
 522 7; 533 138; 534 83; 535 28; 536 13; 
 547 227; 548 114; 549 56; 550 11; 562 789; 
 564 311; 565 117; 566 21; 

Name: M000249_A290011-101-xxx_NA_893748,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 893748,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A290011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A290011-101-xxx_
Synon: MST SEL MASS: 281|309|399|427|500
Synon: METB: M000249_(+)-_preferred
Synon: METB N: (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid
Synon: METB N: 2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid
Synon: METB N: GA1
Synon: METB N: GA3
Synon: METB N: Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-
Synon: METB N: Gibbane-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-
Synon: METB N: Gibberellic acid
Synon: METB N: Gibberellic acid A3
Synon: METB N: Gibberellin
Synon: METB N: gibberellin 3
Synon: METB N: Gibberellin A1
Synon: METB N: gibberellin A3
Synon: METB N: Gibberellin A3
Synon: METB N: Gibberellinsaeure
Synon: METB CAS: 77-06-5
Synon: METB KEGG: C01699
Synon: METB MAPMAN: Gibberellate (GA3)
Synon: METB InChI: InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
Synon: METB InChIKey: IXORZMNAPKEEDV-OBDJNFEBSA-N
Synon: METB CLASS: Terpenoid (Gibberellin)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cae530c2-ce8b-4bff-a01f-66da58b18059.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2566
Num Peaks: 322
 85 87; 86 24; 87 71; 88 31; 89 126; 
 90 10; 91 205; 92 45; 93 18; 94 18; 
 95 37; 97 39; 98 13; 99 94; 100 10; 
 101 100; 102 31; 103 333; 104 39; 105 118; 
 106 10; 107 18; 108 5; 109 24; 111 42; 
 112 10; 113 66; 114 13; 115 323; 116 68; 
 117 501; 118 63; 119 84; 121 5; 122 8; 
 124 5; 125 129; 126 39; 127 113; 128 205; 
 129 349; 130 66; 131 341; 132 68; 133 588; 
 134 68; 135 76; 136 5; 138 5; 139 81; 
 140 129; 141 766; 142 157; 143 262; 144 31; 
 145 71; 146 5; 150 66; 151 121; 152 199; 
 153 294; 154 178; 155 551; 156 121; 157 325; 
 158 52; 159 34; 160 10; 161 34; 163 92; 
 164 52; 165 428; 166 152; 167 664; 168 144; 
 169 228; 170 76; 171 55; 172 3; 173 10; 
 174 16; 175 37; 176 42; 177 102; 178 318; 
 179 433; 180 160; 181 168; 182 92; 183 115; 
 184 34; 185 45; 186 3; 187 31; 188 31; 
 189 150; 190 155; 191 470; 192 236; 193 425; 
 194 123; 195 108; 196 29; 197 71; 198 18; 
 199 39; 200 26; 201 45; 202 105; 203 168; 
 204 173; 205 257; 206 215; 207 255; 208 105; 
 209 92; 210 26; 211 39; 212 16; 213 63; 
 214 34; 215 76; 216 31; 217 94; 218 68; 
 219 478; 220 281; 221 409; 222 100; 223 47; 
 224 10; 225 26; 226 13; 227 60; 228 66; 
 229 136; 230 68; 231 129; 232 45; 233 210; 
 234 52; 235 87; 236 31; 237 84; 238 39; 
 239 50; 240 18; 241 52; 242 18; 243 129; 
 244 81; 245 89; 246 31; 247 68; 248 37; 
 249 63; 250 26; 251 81; 252 37; 253 100; 
 254 47; 255 89; 256 37; 257 87; 258 26; 
 259 34; 260 18; 261 24; 262 10; 263 37; 
 264 45; 265 171; 266 108; 267 252; 268 118; 
 269 100; 270 60; 271 66; 272 26; 273 108; 
 274 37; 275 16; 276 5; 277 37; 278 39; 
 279 115; 280 163; 281 1000; 282 323; 283 139; 
 284 39; 285 45; 286 8; 287 10; 288 3; 
 289 8; 290 8; 291 21; 292 18; 293 115; 
 294 136; 295 236; 296 113; 297 76; 298 31; 
 303 10; 305 16; 306 16; 307 55; 308 102; 
 309 819; 310 315; 311 118; 312 24; 315 26; 
 316 31; 317 13; 318 8; 319 13; 320 16; 
 321 68; 322 45; 323 60; 324 21; 325 31; 
 326 13; 327 10; 329 8; 330 3; 331 16; 
 332 26; 333 16; 334 8; 335 18; 336 31; 
 337 115; 338 47; 339 39; 340 18; 341 21; 
 342 21; 343 26; 344 16; 345 21; 346 5; 
 349 5; 350 5; 351 10; 352 16; 353 29; 
 354 26; 355 52; 356 31; 357 21; 358 13; 
 359 5; 360 10; 364 5; 366 10; 367 24; 
 368 47; 369 134; 370 84; 371 52; 372 29; 
 373 42; 374 18; 375 10; 376 8; 377 26; 
 380 8; 381 18; 382 39; 383 113; 384 73; 
 385 52; 386 26; 387 13; 388 3; 393 10; 
 394 5; 395 10; 397 47; 398 234; 399 714; 
 400 310; 401 100; 402 24; 403 3; 406 5; 
 410 26; 411 110; 412 52; 413 31; 414 3; 
 415 13; 417 3; 425 13; 426 118; 427 349; 
 428 139; 429 45; 430 10; 431 5; 432 3; 
 439 3; 440 8; 441 5; 444 3; 445 3; 
 446 3; 454 21; 459 3; 471 5; 472 31; 
 473 13; 487 39; 488 29; 489 5; 491 3; 
 499 18; 500 66; 

Name: M000827_A290012-101-xxx_NA_958959,56_PRED_MDN35_FAME_Gibberellin A1 (3TMS)
Synon: MST N: Gibberellin A1 (3TMS)
Synon: RI: 958959,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A290012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A290012-101-xxx_
Synon: MST SEL MASS: 447|207|193|313|129
Synon: METB: M000827_NA_preferred
Synon: METB N: (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid
Synon: METB N: 2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid
Synon: METB N: GA1
Synon: METB N: Gibbane-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-
Synon: METB N: Gibberellin 1
Synon: METB N: gibberellin A1
Synon: METB N: Gibberellin A1
Synon: METB KEGG: C00859
Synon: METB InChI: InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
Synon: METB InChIKey: JLJLRLWOEMWYQK-OBDJNFEBSA-N
Synon: METB CLASS: Terpenoid (Gibberellin)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d0f2f458-c8db-40a1-8c47-cf5d91c93104.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C28H48O6Si3
MW: 564,934
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2567
Num Peaks: 395
 70 52; 71 74; 72 341; 76 445; 77 656; 
 78 102; 79 354; 80 51; 81 174; 82 74; 
 83 107; 84 29; 85 244; 86 32; 87 69; 
 88 29; 89 135; 90 31; 91 724; 92 105; 
 93 216; 94 34; 95 147; 96 32; 97 98; 
 98 32; 99 121; 100 21; 101 261; 102 56; 
 103 310; 104 93; 105 519; 106 80; 107 150; 
 108 29; 109 156; 110 29; 111 97; 112 27; 
 113 67; 114 23; 115 461; 116 219; 117 551; 
 118 107; 119 239; 120 55; 121 135; 122 27; 
 123 57; 124 17; 125 137; 126 33; 127 168; 
 128 320; 129 1000; 130 190; 131 650; 132 141; 
 133 542; 134 112; 135 183; 136 29; 137 56; 
 138 13; 139 71; 140 40; 141 504; 142 228; 
 143 394; 144 85; 145 199; 146 40; 150 66; 
 151 142; 152 123; 153 245; 154 131; 155 323; 
 156 182; 157 326; 158 67; 159 139; 160 29; 
 161 79; 162 27; 163 120; 164 60; 165 367; 
 166 183; 167 639; 168 212; 169 342; 170 108; 
 171 141; 172 37; 173 59; 174 18; 175 54; 
 176 27; 177 152; 178 151; 179 308; 180 370; 
 181 337; 182 157; 183 266; 184 63; 185 104; 
 186 26; 187 42; 188 17; 189 61; 190 33; 
 191 266; 192 162; 193 771; 194 654; 195 360; 
 196 108; 197 114; 198 36; 199 102; 200 31; 
 201 122; 202 34; 203 76; 204 48; 205 145; 
 206 247; 207 955; 208 371; 209 241; 210 76; 
 211 103; 212 30; 213 55; 214 32; 215 75; 
 216 33; 217 83; 218 38; 219 105; 220 72; 
 221 193; 222 124; 223 236; 224 73; 225 60; 
 226 23; 227 76; 228 32; 229 76; 230 38; 
 231 89; 232 46; 233 86; 234 39; 235 200; 
 236 53; 237 83; 238 35; 239 107; 240 34; 
 241 63; 242 29; 243 86; 244 52; 245 104; 
 246 48; 247 73; 248 30; 249 49; 250 31; 
 251 39; 252 26; 253 54; 254 29; 255 78; 
 256 35; 257 136; 258 77; 259 103; 260 34; 
 261 40; 262 22; 263 22; 264 11; 265 32; 
 266 33; 267 105; 268 63; 269 124; 270 56; 
 271 124; 272 57; 273 80; 274 30; 275 30; 
 276 15; 277 13; 278 6; 279 18; 280 17; 
 281 88; 282 53; 283 166; 284 113; 285 121; 
 286 55; 287 58; 288 26; 289 54; 290 21; 
 291 12; 292 5; 293 13; 294 19; 295 52; 
 296 102; 297 153; 298 80; 299 102; 300 52; 
 301 55; 302 25; 303 35; 304 15; 305 10; 
 306 6; 307 11; 308 9; 309 33; 310 31; 
 311 127; 312 143; 313 327; 314 106; 315 67; 
 316 30; 317 52; 318 18; 319 28; 320 16; 
 321 16; 322 9; 323 23; 324 11; 325 21; 
 326 11; 327 31; 328 30; 329 49; 330 28; 
 331 29; 332 13; 333 17; 334 9; 335 14; 
 336 11; 337 16; 338 17; 339 28; 340 35; 
 341 59; 342 28; 343 36; 344 18; 345 31; 
 346 16; 347 18; 348 13; 349 9; 350 5; 
 351 7; 352 4; 353 4; 355 24; 356 74; 
 357 144; 358 51; 359 26; 360 17; 361 17; 
 362 19; 363 106; 364 34; 365 22; 366 10; 
 367 4; 368 3; 369 17; 370 6; 371 11; 
 372 8; 373 22; 374 20; 375 33; 376 22; 
 377 23; 378 9; 379 11; 380 6; 381 4; 
 383 7; 384 24; 385 16; 386 13; 387 23; 
 388 19; 389 57; 390 32; 391 22; 392 11; 
 393 5; 395 3; 397 5; 398 4; 399 10; 
 400 13; 401 47; 402 31; 403 27; 404 23; 
 405 21; 406 15; 407 15; 408 8; 409 4; 
 412 3; 413 12; 414 7; 415 17; 416 12; 
 417 22; 418 29; 419 27; 420 15; 421 6; 
 422 3; 427 7; 428 19; 429 33; 430 68; 
 431 51; 432 34; 433 116; 434 151; 435 106; 
 436 39; 437 20; 438 6; 440 2; 441 7; 
 444 6; 445 30; 446 194; 447 912; 448 408; 
 449 153; 450 37; 451 10; 459 19; 460 13; 
 461 16; 462 7; 463 3; 473 8; 474 48; 
 475 27; 476 17; 477 18; 478 13; 479 6; 
 481 1; 490 4; 491 9; 492 6; 494 2; 
 496 2; 506 85; 507 61; 508 35; 535 27; 
 536 31; 548 48; 549 220; 550 127; 551 59; 
 563 135; 564 676; 565 401; 566 181; 567 61; 

Name: M001118_A290013-101-xxx_NA_1072545_TRUE_MDN35_FAME_Adrenosterone (2MEOX) MP
Synon: MST N: Adrenosterone (2MEOX) MP
Synon: RI: 1072545
Synon: RI MDN35 FAME: TRUE
Synon: MST: A290013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A290013-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001118_NA_correct
Synon: METB N: Adrenosterone
Synon: METB N: Androst-4-ene-3,11,17-trione
Synon: METB KEGG: C05285
Synon: METB InChI: InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1
Synon: METB InChIKey: RZRPTBIGEANTGU-IRIMSJTPSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/173a1ba4-65c6-40c7-a951-85e0addd65ca.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H27NO3
MW: 329,434
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2568
Num Peaks: 260
 70 44; 71 46; 72 25; 76 40; 77 712; 
 78 209; 79 706; 80 240; 81 238; 82 102; 
 83 39; 84 32; 85 29; 86 15; 87 17; 
 88 14; 89 88; 90 60; 91 1000; 92 236; 
 93 329; 94 260; 95 133; 96 81; 97 35; 
 98 27; 99 15; 100 10; 101 16; 102 48; 
 103 249; 104 227; 105 399; 106 209; 107 154; 
 108 223; 109 137; 110 122; 111 52; 112 42; 
 113 18; 114 15; 115 318; 116 226; 117 437; 
 118 290; 119 243; 120 370; 121 196; 122 116; 
 123 43; 124 73; 125 335; 126 76; 127 96; 
 128 206; 129 197; 130 247; 131 257; 132 237; 
 133 179; 134 190; 135 80; 136 174; 137 51; 
 138 68; 139 55; 140 58; 141 86; 142 93; 
 143 239; 144 309; 145 184; 146 163; 150 90; 
 151 88; 152 853; 153 129; 154 56; 155 59; 
 156 92; 157 86; 158 229; 159 202; 160 397; 
 161 122; 162 67; 163 35; 164 42; 165 44; 
 166 36; 167 121; 168 63; 169 55; 170 96; 
 171 62; 172 89; 173 44; 174 51; 175 24; 
 176 240; 177 41; 178 30; 179 23; 180 22; 
 181 32; 182 38; 183 42; 184 64; 185 49; 
 186 99; 187 107; 188 101; 189 24; 190 41; 
 191 269; 192 80; 193 31; 194 31; 195 29; 
 196 36; 197 30; 198 42; 199 25; 200 37; 
 201 22; 202 27; 203 9; 204 24; 205 12; 
 206 14; 207 38; 208 27; 209 29; 210 34; 
 211 27; 212 31; 213 17; 214 18; 215 7; 
 216 11; 217 20; 218 39; 219 34; 220 20; 
 221 27; 222 27; 223 24; 224 33; 225 27; 
 226 33; 227 17; 228 14; 229 5; 230 5; 
 231 4; 232 5; 233 7; 234 12; 235 16; 
 236 27; 237 24; 238 26; 239 25; 240 25; 
 241 12; 242 23; 243 7; 244 5; 245 4; 
 246 5; 247 5; 248 7; 249 8; 250 19; 
 251 24; 252 33; 253 33; 254 20; 255 9; 
 256 8; 257 9; 258 5; 259 2; 260 4; 
 261 6; 262 12; 263 20; 264 15; 265 17; 
 266 12; 267 30; 268 23; 269 12; 270 6; 
 271 3; 272 9; 273 3; 274 1; 275 1; 
 276 1; 277 13; 278 12; 279 16; 280 47; 
 281 51; 282 17; 283 13; 284 10; 285 34; 
 286 10; 287 3; 288 1; 289 0; 292 0; 
 293 3; 294 3; 295 40; 296 22; 297 19; 
 298 8; 299 28; 300 9; 301 2; 302 1; 
 304 0; 309 6; 310 4; 311 16; 312 12; 
 313 7; 314 48; 315 31; 316 9; 317 2; 
 318 1; 319 1; 320 0; 325 3; 326 4; 
 327 87; 328 47; 329 31; 330 11; 331 2; 
 333 1; 341 2; 342 1; 343 25; 344 9; 
 345 1; 347 0; 356 1; 357 6; 358 350; 
 359 101; 360 17; 361 2; 365 0; 382 0; 

Name: M001119_A290014-101-xxx_NA_1054895,12_TRUE_MDN35_FAME_Pregnane-3,20-dione, 5beta- (2MEOX) MP
Synon: MST N: Pregnane-3,20-dione, 5beta- (2MEOX) MP
Synon: RI: 1054895,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A290014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A290014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001119_NA_correct
Synon: METB N: (5BETA)-PREGNANE-3,20-DIONE
Synon: METB N: 3,20-pregnanedione
Synon: METB N: 5beta-dihydroprogesterone
Synon: METB N: 5beta-pregnane-3,20-dione
Synon: METB N: Pregnane-3,20-dione, 5beta-
Synon: METB KEGG: C03681
Synon: METB InChI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
Synon: METB InChIKey: XMRPGKVKISIQBV-XWOJZHJZSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/10760a21-7340-4d0b-a023-9b1f7060485e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H38N2O2
MW: 374,561
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2569
Num Peaks: 408
 70 586; 71 67; 72 39; 76 10; 77 398; 
 78 109; 79 725; 80 224; 81 399; 82 217; 
 83 79; 84 95; 86 31; 87 539; 88 39; 
 89 23; 90 9; 91 593; 92 117; 93 414; 
 94 209; 95 219; 96 106; 97 32; 98 63; 
 99 88; 100 1000; 101 73; 102 14; 103 54; 
 104 40; 105 378; 106 146; 107 243; 108 156; 
 109 94; 110 60; 111 18; 112 50; 113 111; 
 114 69; 115 91; 116 40; 117 137; 118 64; 
 119 217; 120 165; 121 128; 122 87; 123 37; 
 124 40; 125 18; 126 75; 127 26; 128 57; 
 129 75; 130 45; 131 179; 132 73; 133 129; 
 134 106; 135 68; 136 44; 137 16; 138 39; 
 139 27; 140 23; 141 32; 142 27; 143 82; 
 144 43; 145 168; 146 68; 150 16; 151 9; 
 152 33; 153 26; 154 35; 155 32; 156 20; 
 157 73; 158 39; 159 88; 160 48; 161 43; 
 162 22; 163 10; 164 11; 165 10; 166 16; 
 167 11; 168 11; 169 33; 170 17; 171 59; 
 172 34; 173 41; 174 34; 175 45; 176 35; 
 177 9; 178 9; 179 5; 180 7; 181 10; 
 182 9; 183 25; 184 16; 185 41; 186 29; 
 187 40; 188 24; 189 11; 190 9; 191 4; 
 192 7; 193 5; 194 6; 195 10; 196 8; 
 197 24; 198 15; 199 21; 200 21; 201 34; 
 202 21; 203 8; 204 6; 205 4; 206 10; 
 207 4; 208 6; 209 8; 210 6; 211 16; 
 212 14; 213 22; 214 16; 215 10; 216 9; 
 217 4; 218 6; 219 3; 220 5; 221 4; 
 222 3; 223 12; 224 7; 225 17; 226 14; 
 227 21; 228 27; 229 11; 230 9; 231 4; 
 232 4; 233 3; 234 4; 235 2; 236 2; 
 237 8; 238 8; 239 12; 240 9; 241 9; 
 242 22; 243 14; 244 93; 245 29; 246 9; 
 247 3; 248 2; 249 2; 250 2; 251 3; 
 252 3; 253 8; 254 12; 255 9; 256 17; 
 257 7; 258 7; 259 11; 260 29; 261 10; 
 262 9; 263 4; 264 2; 265 2; 266 4; 
 267 3; 268 5; 269 4; 270 24; 271 10; 
 272 9; 273 4; 274 42; 275 148; 276 39; 
 277 7; 278 3; 279 5; 280 5; 281 3; 
 282 2; 283 10; 284 5; 285 2; 286 10; 
 287 6; 288 198; 289 48; 290 7; 291 2; 
 292 2; 293 1; 294 9; 295 7; 296 14; 
 297 13; 298 6; 299 3; 300 12; 301 12; 
 302 7; 303 3; 304 1; 305 1; 306 1; 
 307 1; 308 1; 309 2; 310 2; 311 18; 
 312 11; 313 10; 314 5; 315 3; 316 1; 
 317 1; 318 1; 319 2; 320 1; 321 1; 
 322 1; 323 1; 324 1; 325 2; 326 15; 
 327 14; 328 8; 329 4; 330 1; 331 2; 
 332 1; 333 1; 334 1; 335 1; 336 1; 
 337 0; 338 1; 339 1; 340 1; 341 3; 
 342 9; 343 223; 344 85; 345 17; 346 3; 
 347 1; 348 0; 349 0; 350 0; 351 0; 
 352 0; 353 0; 354 0; 355 1; 356 0; 
 357 1; 358 1; 359 9; 360 4; 361 1; 
 362 0; 363 0; 364 1; 365 1; 366 0; 
 367 0; 368 0; 369 0; 370 0; 371 0; 
 372 0; 373 2; 374 15; 375 7; 376 2; 
 377 0; 379 0; 380 0; 381 0; 382 1; 
 383 0; 384 0; 385 1; 386 0; 387 0; 
 399 0; 400 0; 401 1; 402 0; 403 0; 
 404 0; 405 0; 414 0; 415 1; 416 0; 
 417 0; 418 0; 419 0; 420 0; 421 0; 
 427 0; 428 0; 429 0; 430 0; 431 0; 
 432 0; 433 0; 435 0; 436 0; 437 0; 
 440 0; 448 0; 450 0; 451 0; 452 0; 
 455 0; 456 0; 457 0; 458 0; 459 0; 
 463 0; 467 0; 472 0; 473 0; 476 0; 
 479 0; 481 0; 482 0; 483 0; 488 0; 
 489 1; 491 0; 496 0; 497 0; 498 0; 
 501 0; 503 0; 505 0; 506 0; 510 0; 
 514 0; 518 0; 519 0; 520 0; 521 0; 
 522 0; 524 0; 525 0; 526 0; 529 0; 
 530 0; 537 0; 538 0; 542 0; 544 0; 
 545 0; 546 0; 549 0; 551 0; 555 0; 
 557 0; 562 0; 563 0; 565 0; 569 0; 
 570 0; 571 0; 574 0; 576 0; 577 0; 
 579 0; 580 0; 581 0; 583 0; 587 0; 
 588 0; 589 0; 590 0; 593 0; 594 0; 
 597 0; 598 0; 600 0; 

Name: M001111_A290015-101-xxx_NA_988249,5_TRUE_MDN35_FAME_Secologanin (TMS) MP
Synon: MST N: Secologanin (TMS) MP
Synon: RI: 988249,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A290015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A290015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001111_NA_correct
Synon: METB N: (-)-secologanin
Synon: METB N: 3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-2H-pyran-5-carboxylic acid, methyl ester
Synon: METB N: METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXOETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE
Synon: METB N: methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate
Synon: METB N: methyl (2S,3R,4S)-4-(formylmethyl)-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3-vinyl-2H-pyran-5-carboxylate
Synon: METB N: Secologanin
Synon: METB CAS: 19351-63-4
Synon: METB KEGG: C01852
Synon: METB InChI: InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1
Synon: METB InChIKey: CSKKDSFETGLMSB-NRZPKYKESA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e7af9277-db23-4d83-9b29-ee4bb59022f8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C20H31O10Si
MW: 459,540
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2570
Num Peaks: 393
 70 70; 71 65; 72 151; 76 64; 77 240; 
 78 153; 79 141; 80 47; 81 199; 82 25; 
 83 62; 84 25; 85 116; 86 21; 87 45; 
 88 17; 89 214; 90 30; 91 272; 92 43; 
 93 52; 94 118; 95 72; 96 26; 97 39; 
 98 21; 99 71; 100 18; 101 187; 102 37; 
 103 1000; 104 108; 105 125; 106 83; 107 66; 
 108 21; 109 112; 110 23; 111 69; 112 13; 
 113 118; 114 23; 115 63; 116 141; 117 398; 
 118 126; 119 128; 120 41; 121 69; 122 128; 
 123 26; 124 10; 125 23; 126 14; 127 73; 
 128 41; 129 878; 130 111; 131 207; 132 116; 
 133 370; 134 112; 135 65; 136 43; 137 32; 
 138 16; 139 95; 140 12; 141 28; 142 62; 
 143 135; 144 32; 145 61; 146 108; 150 28; 
 151 52; 152 20; 153 37; 154 42; 155 130; 
 156 30; 157 132; 158 23; 159 31; 160 18; 
 161 22; 162 11; 163 41; 164 14; 165 867; 
 166 109; 167 23; 168 57; 169 552; 170 82; 
 171 63; 172 14; 173 82; 174 87; 175 37; 
 176 14; 177 32; 178 24; 179 18; 180 7; 
 181 18; 182 10; 183 47; 184 11; 185 18; 
 186 5; 187 11; 188 8; 189 164; 190 42; 
 191 217; 192 43; 193 31; 194 46; 195 16; 
 196 9; 197 8; 198 5; 199 27; 200 7; 
 201 12; 202 7; 203 53; 204 608; 205 187; 
 206 107; 207 42; 208 15; 209 7; 210 17; 
 211 8; 212 4; 213 3; 215 18; 216 8; 
 217 982; 218 235; 219 105; 220 24; 221 29; 
 222 9; 223 9; 224 5; 225 4; 226 19; 
 227 20; 228 6; 229 50; 230 24; 231 60; 
 232 17; 233 56; 234 22; 235 12; 236 7; 
 237 5; 239 6; 240 1; 241 18; 242 11; 
 243 204; 244 55; 245 58; 246 15; 247 20; 
 248 8; 249 7; 250 6; 251 4; 252 4; 
 254 3; 255 10; 256 3; 257 18; 259 27; 
 260 10; 261 6; 262 6; 263 22; 264 10; 
 265 9; 266 12; 267 8; 268 2; 269 2; 
 271 163; 272 41; 273 46; 274 10; 275 8; 
 276 4; 277 4; 278 40; 279 12; 280 13; 
 281 5; 282 3; 287 6; 288 3; 289 5; 
 290 3; 291 12; 292 6; 293 5; 294 4; 
 295 7; 296 9; 297 3; 303 3; 304 4; 
 305 21; 306 8; 307 6; 308 4; 309 2; 
 310 13; 311 4; 312 4; 313 2; 314 1; 
 317 9; 318 7; 319 45; 320 16; 321 9; 
 322 4; 323 2; 324 9; 325 3; 326 2; 
 327 3; 328 2; 329 2; 330 3; 331 63; 
 332 31; 333 20; 334 6; 335 4; 336 3; 
 337 2; 339 1; 340 3; 341 2; 343 2; 
 344 2; 345 7; 346 2; 347 3; 352 2; 
 354 1; 357 1; 358 1; 359 2; 360 24; 
 361 584; 362 212; 363 102; 364 28; 365 7; 
 366 3; 367 3; 368 3; 369 1; 373 2; 
 374 1; 375 1; 378 2; 381 2; 383 1; 
 384 2; 385 3; 388 1; 392 1; 393 2; 
 394 2; 395 1; 397 1; 398 1; 399 1; 
 400 1; 401 2; 402 2; 403 2; 405 2; 
 410 6; 411 4; 412 2; 415 2; 418 2; 
 419 3; 420 2; 421 1; 422 1; 425 2; 
 427 1; 428 1; 430 1; 434 2; 436 2; 
 437 2; 438 2; 439 1; 440 3; 442 1; 
 445 1; 447 3; 449 2; 451 6; 452 4; 
 454 1; 455 3; 456 1; 458 2; 459 1; 
 460 2; 462 1; 463 2; 467 1; 468 1; 
 469 2; 473 3; 474 1; 476 1; 477 1; 
 478 2; 479 1; 480 1; 481 1; 482 1; 
 483 1; 486 2; 487 1; 489 1; 490 2; 
 491 2; 493 1; 498 2; 499 3; 500 2; 
 501 2; 502 2; 507 3; 509 2; 511 1; 
 516 2; 517 2; 520 2; 521 1; 522 1; 
 523 2; 524 2; 525 1; 527 2; 528 3; 
 535 2; 536 3; 538 2; 539 1; 540 1; 
 541 1; 547 1; 548 1; 549 2; 551 1; 
 552 2; 555 1; 557 1; 558 2; 559 2; 
 561 1; 563 1; 566 3; 569 1; 570 2; 
 573 1; 575 2; 577 2; 580 1; 581 2; 
 582 1; 588 1; 589 1; 590 2; 592 2; 
 595 2; 597 1; 600 2; 

Name: M000860_A290016-101-xxx_NA_1008378,44_TRUE_MDN35_FAME_Estriol (3TMS)
Synon: MST N: Estriol (3TMS)
Synon: RI: 1008378,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A290016-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A290016-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000860_NA_correct
Synon: METB N: (16alpha,17beta)-estra-1,3,5(10)-triene-3,16,17-triol
Synon: METB N: 1,3,5(10)-Estratriene-3,16alpha,17beta-triol
Synon: METB N: 1,3,5(10)-Estratriene-3,16-alpha,17beta-triol
Synon: METB N: 16alpha-hydroxyestradiol
Synon: METB N: 3,16alpha,17beta-Trihydroxy-1,3,5(10)-estratriene
Synon: METB N: 3,16alpha,17beta-trihydroxy-Delta(1,3,5)-estratriene
Synon: METB N: Deuslon-A
Synon: METB N: Estra-1,3,5(10)-triene-3,16,17-triol, (16alpha-,17beta-)-
Synon: METB N: estra-1,3,5(10)-triene-3,16alpha,17beta-triol
Synon: METB N: Estriel
Synon: METB N: estriol
Synon: METB N: Estriol
Synon: METB N: oestriol
Synon: METB N: trihydroxyestrin
Synon: METB CAS: 50-27-1
Synon: METB KEGG: C05141
Synon: METB InChI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
Synon: METB InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bb01789b-5ddb-476e-a49a-ff9b0593541f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H48O3Si3
MW: 504,925
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2571
Num Peaks: 424
 70 16; 71 29; 72 72; 76 62; 77 109; 
 78 21; 79 131; 80 19; 81 202; 82 26; 
 83 24; 84 5; 85 32; 86 9; 87 27; 
 88 14; 89 55; 90 11; 91 165; 92 30; 
 93 142; 94 45; 95 97; 96 10; 97 29; 
 98 7; 99 36; 100 11; 101 83; 102 29; 
 103 394; 104 51; 105 144; 106 20; 107 122; 
 108 25; 109 51; 110 7; 111 21; 112 6; 
 113 45; 114 19; 115 279; 116 62; 117 237; 
 118 34; 119 97; 120 30; 121 33; 122 5; 
 123 14; 124 4; 125 15; 126 25; 127 79; 
 128 129; 129 1000; 130 139; 131 223; 132 41; 
 133 289; 134 51; 135 61; 136 9; 137 12; 
 138 5; 139 27; 140 18; 141 125; 142 45; 
 143 176; 144 32; 145 79; 146 16; 150 29; 
 151 54; 152 54; 153 61; 154 30; 155 132; 
 156 42; 157 52; 158 16; 159 53; 160 15; 
 161 96; 162 27; 163 160; 164 43; 165 143; 
 166 44; 167 96; 168 34; 169 72; 170 19; 
 171 41; 172 11; 173 31; 174 11; 175 43; 
 176 27; 177 171; 178 73; 179 144; 180 62; 
 181 64; 182 54; 183 89; 184 24; 185 77; 
 186 24; 187 61; 188 26; 189 171; 190 53; 
 191 72; 192 39; 193 57; 194 19; 195 32; 
 196 14; 197 22; 198 11; 199 54; 200 36; 
 201 131; 202 45; 203 210; 204 105; 205 341; 
 206 79; 207 38; 208 11; 209 24; 210 9; 
 211 21; 212 9; 213 37; 214 27; 215 113; 
 216 73; 217 190; 218 166; 219 86; 220 23; 
 221 17; 222 10; 223 20; 224 9; 225 21; 
 226 10; 227 40; 228 19; 229 276; 230 124; 
 231 284; 232 153; 233 47; 234 14; 235 20; 
 236 9; 237 26; 238 15; 239 51; 240 25; 
 241 46; 242 44; 243 91; 244 145; 245 81; 
 246 24; 247 10; 248 5; 249 9; 250 8; 
 251 32; 252 21; 253 58; 254 42; 255 164; 
 256 97; 257 128; 258 56; 259 21; 260 7; 
 261 5; 262 4; 263 6; 264 6; 265 20; 
 266 19; 267 59; 268 89; 269 145; 270 326; 
 271 131; 272 53; 273 17; 274 6; 275 5; 
 276 4; 277 5; 278 5; 279 14; 280 18; 
 281 75; 282 82; 283 167; 284 90; 285 99; 
 286 60; 287 20; 288 8; 289 5; 290 5; 
 291 6; 292 5; 293 11; 294 14; 295 167; 
 296 314; 297 356; 298 138; 299 81; 300 23; 
 301 8; 302 4; 303 4; 304 4; 305 7; 
 306 8; 307 11; 308 11; 309 90; 310 90; 
 311 461; 312 138; 313 46; 314 14; 315 8; 
 316 5; 317 6; 318 5; 319 9; 320 7; 
 321 5; 322 8; 323 47; 324 237; 325 129; 
 326 39; 327 13; 328 4; 329 3; 330 3; 
 331 4; 332 5; 333 4; 334 3; 335 2; 
 336 2; 337 2; 338 1; 339 2; 340 2; 
 341 8; 342 20; 343 11; 344 17; 345 322; 
 346 115; 347 47; 348 13; 349 4; 350 3; 
 351 2; 352 2; 353 2; 354 2; 355 3; 
 356 3; 357 11; 358 13; 359 14; 360 51; 
 361 21; 362 9; 363 4; 364 2; 365 2; 
 366 2; 367 2; 368 2; 369 2; 370 3; 
 371 8; 372 8; 373 5; 374 2; 375 1; 
 376 1; 377 1; 378 1; 379 1; 380 2; 
 381 1; 382 2; 383 2; 384 4; 385 25; 
 386 211; 387 127; 388 54; 389 17; 390 5; 
 391 2; 392 1; 393 0; 394 0; 395 1; 
 396 1; 397 2; 398 5; 399 39; 400 21; 
 401 12; 402 4; 403 2; 404 1; 405 0; 
 406 0; 407 0; 408 0; 410 0; 411 0; 
 412 2; 413 14; 414 149; 415 68; 416 28; 
 417 12; 418 6; 419 2; 420 1; 421 0; 
 422 0; 428 0; 430 0; 431 1; 432 0; 
 433 0; 434 0; 435 0; 436 0; 437 0; 
 438 0; 439 0; 441 0; 444 1; 445 0; 
 446 1; 447 1; 448 1; 449 1; 450 1; 
 451 1; 452 1; 453 1; 454 1; 455 1; 
 456 1; 457 1; 458 1; 459 2; 460 2; 
 461 2; 462 1; 463 1; 464 2; 465 1; 
 466 2; 467 2; 468 1; 469 1; 470 1; 
 471 1; 472 2; 473 1; 474 1; 475 1; 
 476 1; 477 1; 478 1; 479 1; 480 1; 
 481 1; 482 1; 483 1; 484 1; 485 0; 
 487 1; 488 3; 489 22; 490 28; 491 12; 
 492 5; 493 1; 501 0; 502 3; 503 22; 
 504 228; 505 162; 506 74; 507 24; 508 7; 
 509 2; 510 0; 511 0; 512 0; 513 0; 
 520 0; 551 0; 552 0; 556 0; 

Name: M000000_A290017-101-xxx_NA_993294_PRED_MDN35_FAME_Melibiose_8TMS
Synon: MST N: Melibiose_8TMS
Synon: RI: 993294
Synon: RI MDN35 FAME: PRED
Synon: MST: A290017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A290017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5900e9bc-3ee4-4de4-9b5f-2e2e2b9441aa.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2572
Num Peaks: 161
 70 9; 76 9; 77 9; 81 9; 82 5; 
 85 5; 86 14; 87 14; 89 190; 90 5; 
 91 9; 98 5; 100 90; 101 123; 103 1000; 
 104 76; 105 76; 106 5; 107 5; 111 5; 
 113 19; 114 14; 116 109; 117 156; 118 19; 
 119 24; 126 5; 127 19; 129 275; 130 47; 
 131 114; 132 57; 133 194; 134 24; 135 19; 
 140 5; 141 5; 143 52; 144 9; 145 24; 
 150 9; 151 5; 153 5; 155 24; 157 33; 
 158 9; 160 588; 161 156; 162 28; 163 47; 
 164 5; 169 43; 171 14; 172 14; 173 24; 
 174 9; 175 19; 177 28; 178 5; 179 5; 
 183 5; 185 5; 186 5; 187 9; 189 204; 
 191 246; 192 33; 193 28; 194 5; 199 5; 
 200 9; 201 9; 204 981; 205 223; 206 85; 
 207 38; 208 9; 214 5; 215 19; 217 583; 
 218 152; 219 57; 220 9; 221 52; 222 9; 
 223 5; 227 5; 229 14; 230 19; 231 47; 
 232 19; 233 38; 234 19; 235 81; 236 14; 
 237 5; 242 5; 243 85; 244 19; 245 19; 
 246 9; 247 19; 248 5; 249 5; 251 5; 
 255 5; 257 5; 259 9; 260 5; 262 5; 
 263 5; 265 9; 266 5; 267 5; 268 5; 
 269 5; 270 5; 271 33; 272 5; 273 33; 
 274 9; 275 14; 277 43; 278 9; 279 5; 
 281 9; 287 5; 289 9; 291 109; 292 24; 
 293 14; 302 5; 303 5; 305 81; 306 71; 
 307 28; 308 9; 311 5; 317 24; 318 14; 
 319 33; 320 14; 321 9; 331 19; 332 19; 
 333 9; 334 5; 337 19; 338 5; 345 5; 
 347 5; 361 161; 362 47; 363 43; 364 14; 
 365 5; 387 5; 393 5; 405 5; 407 5; 
 451 5; 

Name: M000623_A291001-101-xxx_NA_997513,69_PRED_MDN35_FAME_Tocopherol, delta- (1TMS)
Synon: MST N: Tocopherol, delta- (1TMS)
Synon: RI: 997513,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A291001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A291001-101-xxx_
Synon: MST SEL MASS: 474|475|208|209|249
Synon: METB: M000623_delta-_preferred
Synon: METB N: ()-delta-Tocopherol
Synon: METB N: (+)-delta-Tocopherol
Synon: METB N: (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol
Synon: METB N: (2R)-3,4-dihydro-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol
Synon: METB N: 8-methyltocol
Synon: METB N: Chroman-6-ol, 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-
Synon: METB N: delta-tocopherol
Synon: METB N: delta-Tocopherol
Synon: METB N: Tocopherol
Synon: METB N: Tocopherol, delta-
Synon: METB CAS: 119-13-1
Synon: METB KEGG: C02477
Synon: METB MAPMAN: delta-Tocopherol
Synon: METB InChI: InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1
Synon: METB InChIKey: GZIFEOYASATJEH-VHFRWLAGSA-N
Synon: METB CLASS: Terpenoid (Tocopherols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/03cd98ca-8a17-4983-bf00-bafae102a92a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C30H54O2Si
MW: 474,835
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2573
Num Peaks: 181
 70 80; 71 227; 72 30; 76 32; 77 81; 
 78 16; 79 63; 80 8; 81 106; 82 41; 
 83 100; 84 15; 85 48; 86 8; 87 8; 
 88 4; 89 33; 90 12; 91 114; 92 21; 
 93 24; 94 10; 95 65; 96 12; 97 78; 
 98 11; 99 20; 100 3; 101 7; 102 12; 
 103 28; 104 9; 105 58; 106 22; 107 24; 
 108 16; 109 50; 110 13; 111 31; 112 3; 
 113 8; 115 38; 116 18; 117 42; 118 8; 
 119 26; 120 10; 121 36; 122 9; 123 29; 
 124 4; 125 13; 126 3; 127 10; 128 20; 
 129 28; 130 9; 131 40; 132 7; 133 22; 
 134 11; 135 33; 136 10; 137 33; 138 8; 
 139 9; 141 14; 143 13; 144 8; 145 27; 
 146 6; 150 18; 151 45; 152 12; 153 11; 
 154 4; 155 10; 157 9; 158 8; 159 29; 
 160 9; 161 24; 162 7; 163 28; 164 18; 
 165 100; 166 21; 167 34; 168 6; 171 3; 
 172 5; 173 10; 174 4; 175 29; 176 11; 
 177 30; 178 13; 179 55; 180 50; 181 42; 
 182 15; 183 7; 185 3; 187 3; 189 11; 
 190 4; 191 22; 192 12; 193 96; 194 30; 
 195 70; 196 38; 197 16; 198 5; 199 3; 
 200 4; 201 9; 202 3; 203 13; 204 11; 
 205 37; 206 22; 207 99; 208 1000; 209 930; 
 210 463; 211 92; 212 22; 213 6; 215 12; 
 216 7; 217 18; 218 11; 219 24; 220 16; 
 221 33; 222 49; 223 35; 224 11; 225 7; 
 229 4; 230 5; 231 13; 232 7; 233 43; 
 234 30; 235 59; 236 15; 237 6; 245 4; 
 246 3; 247 42; 248 22; 249 345; 250 74; 
 251 25; 252 5; 261 5; 263 36; 264 14; 
 276 4; 290 3; 304 4; 318 5; 319 4; 
 332 11; 333 5; 334 3; 346 7; 360 7; 
 361 5; 362 3; 388 8; 402 4; 472 150; 
 473 188; 474 538; 475 293; 476 92; 477 30; 
 478 8; 

Name: M000107_A291002-101-xxx_NA_915618,31_PRED_MDN35_FAME_Isomaltose (1MEOX) (8TMS) BP
Synon: MST N: Isomaltose (1MEOX) (8TMS) BP
Synon: RI: 915618,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A291002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A291002-101-xxx_
Synon: MST SEL MASS: 160|480|204|319|361
Synon: METB: M000107_D-_preferred
Synon: METB N: 1-[(Trimethylsilyl)methyl]benzotriazole
Synon: METB N: 1-alpha-D-glucopyranosyl-6-D-glucose
Synon: METB N: 6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
Synon: METB N: 6-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-2,3,4,5-tetraol
Synon: METB N: 6-Oalpha-D-Glucopyranosyl-D-glucose
Synon: METB N: 6-O-alpha-D-Glucopyranosyl-D-glucose
Synon: METB N: alpha-D-Glcp-1,6-D-Glc
Synon: METB N: Isomaltose
Synon: METB N: mixedanomers
Synon: METB CAS: 499-40-1
Synon: METB KEGG: C00252
Synon: METB MAPMAN: Isomaltose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1
Synon: METB InChIKey: DLRVVLDZNNYCBX-BTLHAWITSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: METB: M000107_DL-_correct
Synon: METB N: 1-[(Trimethylsilyl)methyl]benzotriazole
Synon: METB N: 1-alpha-D-glucopyranosyl-6-D-glucose
Synon: METB N: 6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
Synon: METB N: 6-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-2,3,4,5-tetraol
Synon: METB N: 6-Oalpha-D-Glucopyranosyl-D-glucose
Synon: METB N: 6-O-alpha-D-Glucopyranosyl-D-glucose
Synon: METB N: alpha-D-Glcp-1,6-D-Glc
Synon: METB N: Isomaltose
Synon: METB N: mixedanomers
Synon: METB KEGG: C00252
Synon: METB MAPMAN: Isomaltose
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2
Synon: METB InChIKey: DLRVVLDZNNYCBX-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b7e91ab3-4383-426f-8f9c-450b6b0d9253.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C37H89NO11Si8
MW: 948,787
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2574
Num Peaks: 169
 70 23; 71 22; 72 68; 76 28; 77 35; 
 79 95; 81 59; 82 14; 83 18; 84 20; 
 85 28; 86 12; 87 28; 88 11; 89 185; 
 90 17; 91 15; 93 26; 95 7; 97 20; 
 98 21; 99 24; 100 87; 101 153; 102 64; 
 103 742; 104 77; 105 96; 106 10; 107 6; 
 109 28; 111 21; 113 34; 114 29; 115 37; 
 116 81; 117 340; 118 35; 119 38; 126 6; 
 127 30; 128 14; 129 535; 130 80; 131 145; 
 132 25; 133 285; 134 38; 135 31; 139 20; 
 141 17; 142 21; 143 92; 144 13; 145 37; 
 146 9; 150 11; 151 12; 153 13; 155 65; 
 156 13; 157 81; 158 16; 159 21; 160 339; 
 161 166; 162 37; 163 41; 164 12; 167 15; 
 169 251; 170 41; 171 26; 172 14; 173 29; 
 174 16; 175 30; 177 29; 178 5; 181 5; 
 183 17; 185 6; 187 10; 189 125; 190 38; 
 191 253; 192 60; 193 46; 194 7; 196 4; 
 197 9; 199 12; 200 6; 201 17; 203 62; 
 204 1000; 205 276; 206 128; 207 50; 208 12; 
 209 7; 215 14; 216 21; 217 498; 218 150; 
 219 58; 220 13; 221 37; 222 9; 223 6; 
 227 7; 228 7; 229 29; 230 18; 231 63; 
 232 17; 233 56; 234 14; 235 21; 236 16; 
 241 9; 243 134; 244 37; 245 33; 246 13; 
 247 20; 248 6; 249 10; 251 7; 255 6; 
 257 11; 259 18; 260 5; 265 12; 268 8; 
 269 22; 271 96; 272 27; 273 42; 274 15; 
 275 21; 276 8; 277 9; 289 12; 291 31; 
 292 8; 293 6; 300 9; 304 20; 305 39; 
 306 15; 307 21; 308 6; 317 12; 318 19; 
 319 61; 320 17; 321 11; 331 30; 332 17; 
 333 11; 345 8; 360 47; 361 629; 362 242; 
 363 117; 364 37; 365 10; 451 17; 

Name: M000000_A291003-101-xxx_NA_995235,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 995235,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A291003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A291003-101-xxx_
Synon: MST SEL MASS: 239|217|91|105|179
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9cdd0070-051c-4868-955c-b101393490ea.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2575
Num Peaks: 133
 70 39; 71 43; 72 86; 76 90; 77 807; 
 78 215; 79 403; 80 39; 81 94; 82 21; 
 83 43; 84 17; 85 56; 86 21; 87 56; 
 88 34; 89 189; 90 26; 91 219; 92 30; 
 93 112; 94 26; 95 73; 96 26; 97 30; 
 98 21; 99 47; 100 17; 101 137; 102 69; 
 103 489; 104 52; 105 618; 106 21; 107 47; 
 109 77; 110 43; 111 43; 113 52; 115 47; 
 116 82; 117 330; 118 47; 119 339; 120 43; 
 121 26; 123 26; 127 21; 128 17; 129 421; 
 130 150; 131 142; 132 30; 133 240; 134 34; 
 135 60; 136 52; 137 163; 138 52; 139 30; 
 141 17; 142 17; 143 90; 144 21; 145 47; 
 146 17; 150 17; 151 39; 153 17; 154 21; 
 155 39; 157 107; 158 21; 159 107; 160 21; 
 161 43; 163 30; 164 21; 167 17; 169 120; 
 170 21; 171 17; 173 64; 175 26; 177 30; 
 179 279; 180 30; 183 17; 189 86; 190 26; 
 191 129; 192 21; 193 26; 203 39; 204 1000; 
 205 202; 206 82; 207 60; 208 17; 217 888; 
 218 219; 219 77; 220 34; 221 43; 222 17; 
 226 26; 227 17; 229 26; 230 17; 231 30; 
 232 39; 233 39; 234 17; 236 21; 239 541; 
 240 86; 241 21; 243 56; 244 21; 245 21; 
 257 26; 258 34; 259 26; 263 17; 271 30; 
 305 21; 319 34; 330 30; 331 34; 357 30; 
 361 86; 362 47; 363 26; 

Name: M000000_A291005-101-xxx_NA_995342,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 995342,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A291005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A291005-101-xxx_
Synon: MST SEL MASS: 296|331
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5d209e79-072f-4955-ad38-302d03d41f7a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2576
Num Peaks: 15
 79 219; 103 129; 117 60; 129 159; 133 60; 
 189 50; 191 70; 204 1000; 205 169; 206 80; 
 207 50; 217 169; 218 40; 361 60; 407 40; 

Name: M000870_A291007-101-xxx_NA_997691,25_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 997691,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A291007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A291007-101-xxx_
Synon: MST SEL MASS: 221|295|341|369|207
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/634b8d0c-2727-474d-b34e-0bfbee84d780.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2577
Num Peaks: 129
 72 5; 81 4; 82 4; 84 4; 90 4; 
 96 18; 107 2; 112 4; 117 16; 118 12; 
 131 19; 133 50; 134 2; 136 4; 145 12; 
 158 2; 159 7; 161 2; 167 2; 189 5; 
 191 14; 194 12; 196 5; 198 2; 205 18; 
 207 317; 208 41; 209 42; 210 4; 221 1000; 
 222 207; 223 113; 224 16; 229 5; 239 2; 
 249 5; 250 7; 253 7; 258 2; 262 4; 
 263 7; 265 16; 266 2; 267 34; 268 11; 
 269 9; 274 4; 279 9; 280 2; 281 173; 
 282 50; 283 27; 286 5; 294 4; 295 361; 
 296 117; 297 41; 300 4; 314 5; 325 12; 
 326 2; 327 16; 328 2; 329 4; 330 2; 
 336 2; 338 11; 340 4; 341 39; 342 9; 
 343 21; 355 58; 356 11; 357 21; 360 2; 
 361 5; 368 5; 369 172; 370 74; 371 41; 
 372 11; 373 9; 387 2; 390 5; 401 32; 
 402 9; 403 4; 412 4; 415 18; 418 2; 
 419 5; 429 5; 431 2; 435 4; 438 4; 
 439 9; 441 2; 442 2; 443 4; 444 12; 
 459 9; 461 2; 464 7; 469 2; 471 7; 
 473 2; 474 2; 477 5; 490 7; 497 2; 
 504 9; 514 5; 518 2; 520 5; 533 5; 
 534 4; 542 9; 545 2; 548 2; 553 2; 
 559 2; 568 5; 569 5; 581 2; 583 4; 
 586 2; 591 7; 594 2; 599 5; 

Name: M001121_A291008-101-xxx_NA_980963,31_TRUE_MDN35_FAME_Loganin (5TMS)
Synon: MST N: Loganin (5TMS)
Synon: RI: 980963,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A291008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A291008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001121_NA_correct
Synon: METB N: 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acid methyl ester
Synon: METB N: loganin
Synon: METB N: Loganin
Synon: METB N: methyl (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Synon: METB KEGG: C01433
Synon: METB InChI: InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1
Synon: METB InChIKey: AMBQHHVBBHTQBF-UOUCRYGSSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c2ff51ed-4712-4dd1-8134-97a88e5f65fe.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C32H66O10Si5
MW: 751,289
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2578
Num Peaks: 364
 71 13; 72 28; 76 16; 77 31; 78 5; 
 79 52; 80 20; 81 103; 82 15; 83 66; 
 84 4; 85 34; 86 5; 87 21; 88 6; 
 89 110; 90 12; 91 73; 92 12; 93 52; 
 94 23; 95 48; 96 12; 97 34; 98 8; 
 99 39; 100 7; 101 141; 102 25; 103 838; 
 104 93; 105 155; 106 20; 107 78; 108 26; 
 109 137; 110 15; 111 87; 112 12; 113 64; 
 114 15; 115 70; 116 94; 117 273; 118 37; 
 119 59; 120 12; 121 55; 122 14; 123 48; 
 124 9; 125 29; 126 9; 127 47; 128 14; 
 129 825; 130 110; 131 192; 132 60; 133 398; 
 134 63; 135 84; 136 13; 137 27; 138 8; 
 139 507; 140 48; 141 41; 142 27; 143 239; 
 144 41; 145 59; 146 19; 150 34; 151 49; 
 152 20; 153 55; 154 19; 155 173; 156 33; 
 157 163; 158 24; 159 62; 160 38; 161 147; 
 162 26; 163 55; 164 15; 165 277; 166 82; 
 167 81; 168 130; 169 1000; 170 157; 171 94; 
 172 16; 173 150; 174 26; 175 45; 176 11; 
 177 63; 178 18; 179 339; 180 49; 181 618; 
 182 114; 183 93; 184 15; 185 39; 186 8; 
 187 24; 188 6; 189 181; 190 41; 191 350; 
 192 129; 193 116; 194 30; 195 31; 196 15; 
 197 119; 198 24; 199 41; 200 10; 201 24; 
 202 11; 203 52; 204 274; 205 183; 206 53; 
 207 57; 208 14; 209 21; 210 7; 211 11; 
 212 7; 213 16; 214 5; 215 33; 216 11; 
 217 891; 218 215; 219 109; 220 22; 221 58; 
 222 31; 223 151; 224 42; 225 20; 226 5; 
 227 39; 228 14; 229 122; 230 47; 231 78; 
 232 26; 233 104; 234 34; 235 41; 236 12; 
 237 13; 238 5; 239 22; 240 9; 241 55; 
 242 19; 243 418; 244 111; 245 110; 246 26; 
 247 31; 248 8; 249 16; 250 33; 251 187; 
 252 76; 253 50; 254 31; 255 25; 256 11; 
 257 33; 258 11; 259 53; 260 15; 261 8; 
 262 3; 263 86; 264 25; 265 21; 266 8; 
 267 42; 268 10; 269 10; 270 6; 271 424; 
 272 107; 273 75; 274 16; 275 9; 276 3; 
 277 7; 278 8; 279 7; 280 3; 281 17; 
 282 104; 283 347; 284 80; 285 42; 286 8; 
 287 28; 288 9; 289 14; 290 4; 291 24; 
 292 8; 293 8; 294 3; 295 4; 296 2; 
 297 8; 298 3; 299 9; 300 3; 301 6; 
 302 3; 303 4; 304 5; 305 33; 306 13; 
 307 12; 308 4; 309 3; 310 1; 311 3; 
 312 4; 313 4; 314 2; 315 2; 316 1; 
 317 12; 318 7; 319 102; 320 38; 321 19; 
 322 5; 323 4; 324 3; 325 10; 326 7; 
 327 5; 328 2; 329 2; 330 3; 331 144; 
 332 79; 333 41; 334 15; 335 6; 336 2; 
 337 1; 338 1; 339 1; 340 11; 341 13; 
 342 6; 343 3; 344 3; 345 9; 346 5; 
 347 3; 348 2; 349 2; 350 1; 351 0; 
 352 0; 353 1; 354 3; 355 3; 356 7; 
 357 48; 358 18; 359 9; 360 35; 361 866; 
 362 321; 363 171; 364 43; 365 12; 366 3; 
 367 1; 368 1; 369 1; 370 0; 371 4; 
 372 51; 373 17; 374 6; 375 1; 376 0; 
 377 4; 378 4; 379 6; 380 2; 381 1; 
 382 1; 383 1; 384 1; 385 9; 386 3; 
 387 1; 391 0; 397 2; 398 1; 399 1; 
 400 0; 401 1; 403 0; 405 1; 407 0; 
 421 1; 422 0; 423 0; 430 0; 433 0; 
 434 0; 435 3; 436 2; 437 1; 438 0; 
 439 0; 444 1; 445 4; 446 1; 447 1; 
 449 1; 450 9; 451 12; 452 6; 453 4; 
 454 1; 455 0; 456 0; 458 1; 459 0; 
 465 1; 467 0; 468 0; 481 0; 486 1; 
 487 7; 488 4; 489 1; 490 0; 514 0; 
 515 0; 527 0; 537 0; 553 0; 554 0; 
 555 2; 556 1; 557 1; 559 0; 

Name: M001122_A291009-101-xxx_NA_1059824,25_TRUE_MDN35_FAME_Isoflavone, 5,7-dihydroxy-4'-methoxy- (2TMS)
Synon: MST N: Isoflavone, 5,7-dihydroxy-4'-methoxy- (2TMS)
Synon: RI: 1059824,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A291009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A291009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001122_NA_correct
Synon: METB N: 4'-methylgenistein
Synon: METB N: 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Synon: METB N: 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
Synon: METB N: 5,7-dihydroxy-3-p-methoxyphenyl-4H-chromen-4-one
Synon: METB N: 5,7-Dihydroxy-4&#8242;-methoxyisoflavone
Synon: METB N: 5,7-dihydroxy-4'-methoxyisoflavone
Synon: METB N: 5,7-Dihydroxy-4'-methoxyisoflavone
Synon: METB N: biochanin A
Synon: METB N: Biochanin A
Synon: METB N: Isoflavone, 5,7-dihydroxy-4'-methoxy-
Synon: METB N: olmelin
Synon: METB N: p-Benzoquinone
Synon: METB CAS: 491-80-5
Synon: METB KEGG: C00814
Synon: METB InChI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
Synon: METB InChIKey: WUADCCWRTIWANL-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6b199e51-1c9c-49c4-9a56-cd63529ed398.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H28O5Si2
MW: 428,626
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2579
Num Peaks: 381
 70 11; 71 13; 72 19; 76 32; 77 78; 
 78 14; 79 18; 80 2; 81 6; 82 4; 
 83 28; 84 6; 85 19; 86 11; 87 21; 
 88 11; 89 103; 90 19; 91 26; 92 10; 
 93 15; 94 4; 95 9; 96 5; 97 8; 
 98 12; 99 48; 100 9; 101 16; 102 16; 
 103 24; 104 9; 105 23; 106 7; 107 16; 
 108 5; 109 12; 110 7; 111 14; 112 10; 
 113 17; 114 8; 115 22; 116 8; 117 65; 
 118 15; 119 34; 120 16; 121 14; 122 7; 
 123 10; 124 7; 125 14; 126 18; 127 18; 
 128 11; 129 12; 130 4; 131 16; 132 47; 
 133 65; 134 15; 135 31; 136 7; 137 14; 
 138 15; 139 45; 140 19; 141 19; 142 8; 
 143 14; 144 4; 145 9; 146 7; 150 30; 
 151 34; 152 28; 153 18; 154 12; 155 25; 
 156 21; 157 11; 158 4; 159 7; 160 5; 
 161 12; 162 28; 163 56; 164 24; 165 51; 
 166 18; 167 24; 168 12; 169 22; 170 13; 
 171 9; 172 3; 173 4; 174 5; 175 10; 
 176 17; 177 33; 178 70; 179 29; 180 9; 
 181 16; 182 8; 183 13; 184 17; 185 14; 
 186 4; 187 5; 188 3; 189 10; 190 7; 
 191 21; 192 17; 193 15; 194 10; 195 19; 
 196 7; 197 12; 198 12; 199 244; 200 38; 
 201 6; 202 3; 203 4; 204 2; 205 8; 
 206 7; 207 23; 208 8; 209 19; 210 14; 
 211 12; 212 4; 213 8; 214 11; 215 4; 
 216 2; 217 3; 218 2; 219 5; 220 4; 
 221 10; 222 9; 223 30; 224 14; 225 16; 
 226 7; 227 7; 228 2; 229 3; 230 1; 
 231 2; 232 1; 233 4; 234 4; 235 14; 
 236 9; 237 15; 238 8; 239 20; 240 25; 
 241 22; 242 7; 243 5; 244 2; 245 2; 
 246 1; 247 3; 248 2; 249 8; 250 5; 
 251 15; 252 13; 253 36; 254 12; 255 8; 
 256 4; 257 2; 258 1; 259 4; 260 1; 
 261 2; 262 1; 263 4; 264 3; 265 8; 
 266 8; 267 15; 268 15; 269 60; 270 19; 
 271 7; 272 4; 273 2; 274 1; 275 1; 
 276 1; 277 3; 278 2; 279 7; 280 8; 
 281 14; 282 9; 283 13; 284 6; 285 3; 
 286 1; 287 1; 288 1; 289 1; 290 1; 
 291 2; 292 2; 293 5; 294 4; 295 9; 
 296 11; 297 39; 298 41; 299 17; 300 5; 
 301 2; 302 1; 303 1; 304 1; 305 1; 
 306 1; 307 3; 308 4; 309 11; 310 8; 
 311 18; 312 54; 313 25; 314 9; 315 4; 
 316 2; 317 1; 318 1; 319 1; 320 1; 
 321 2; 322 2; 323 7; 324 9; 325 14; 
 326 15; 327 14; 328 6; 329 3; 330 1; 
 331 2; 332 1; 333 1; 334 1; 335 1; 
 336 1; 337 3; 338 7; 339 14; 340 49; 
 341 77; 342 35; 343 15; 344 7; 345 2; 
 346 1; 347 1; 348 1; 349 1; 350 1; 
 351 2; 352 2; 353 6; 354 7; 355 11; 
 356 8; 357 5; 358 2; 359 1; 360 1; 
 361 1; 362 1; 363 1; 364 1; 365 1; 
 366 1; 367 5; 368 12; 369 35; 370 115; 
 371 80; 372 41; 373 16; 374 5; 375 1; 
 376 1; 377 1; 378 1; 379 1; 380 2; 
 381 4; 382 6; 383 10; 384 7; 385 5; 
 386 3; 387 2; 388 2; 389 2; 390 2; 
 391 2; 392 1; 393 1; 394 1; 395 2; 
 396 5; 397 16; 398 53; 399 40; 400 16; 
 401 5; 402 2; 403 2; 404 3; 405 4; 
 406 4; 407 5; 408 5; 409 6; 410 9; 
 411 35; 412 152; 413 1000; 414 380; 415 151; 
 416 38; 417 9; 418 2; 419 1; 420 0; 
 421 0; 422 1; 423 0; 424 0; 425 0; 
 426 1; 427 6; 428 6; 429 2; 430 1; 
 431 0; 433 0; 434 0; 435 0; 436 0; 
 437 0; 438 0; 439 0; 440 0; 441 0; 
 442 0; 443 0; 456 0; 457 0; 458 0; 
 459 0; 460 0; 468 0; 470 0; 475 0; 
 477 0; 478 0; 496 0; 497 0; 499 0; 
 548 0; 

Name: M000833_A291010-101-xxx_NA_988146,56_TRUE_MDN35_FAME_Epigallocatechin (6TMS)
Synon: MST N: Epigallocatechin (6TMS)
Synon: RI: 988146,56
Synon: RI MDN35 FAME: TRUE
Synon: MST: A291010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A291010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000833_(+/-)-_correct
Synon: METB N: (&#8722;)-cis-3,3&#8242;,4&#8242;,5,5&#8242;,7-Hexahydroxyflavane
Synon: METB N: (&#8722;)-Epigallocatechin
Synon: METB N: (-)- Epigallocatechin
Synon: METB N: (-)-3,3',4',5,5',7-Flavanhexol
Synon: METB N: (-)-epigallocatechin
Synon: METB N: (-)-Epigallocatechin
Synon: METB N: (2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Synon: METB N: (2S,3S)-2-(3,4,5-Trihydroxy-phenyl)-chroman-3,5,7-triol
Synon: METB N: 2H-1-Benzopyran-3,5,7-triol, 2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-, (2R-cis)-
Synon: METB N: epigallocatechin
Synon: METB N: Epigallocatechin
Synon: METB N: Epigallocatechol
Synon: METB N: Flavan-3-ol, 5,7,3',4',5'-pentahydroxy-
Synon: METB N: L-Epigallocatechin
Synon: METB KEGG: C12127
Synon: METB InChI: InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2
Synon: METB InChIKey: XMOCLSLCDHWDHP-UHFFFAOYSA-N
Synon: METB CLASS: Flavonoid
Synon: METB: M000833_(+)-_rare
Synon: METB N: (&#8722;)-cis-3,3&#8242;,4&#8242;,5,5&#8242;,7-Hexahydroxyflavane
Synon: METB N: (&#8722;)-Epigallocatechin
Synon: METB N: (-)- Epigallocatechin
Synon: METB N: (-)-3,3',4',5,5',7-Flavanhexol
Synon: METB N: (-)-epigallocatechin
Synon: METB N: (-)-Epigallocatechin
Synon: METB N: (2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Synon: METB N: (2S,3S)-2-(3,4,5-Trihydroxy-phenyl)-chroman-3,5,7-triol
Synon: METB N: 2H-1-Benzopyran-3,5,7-triol, 2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-, (2R-cis)-
Synon: METB N: epigallocatechin
Synon: METB N: Epigallocatechin
Synon: METB N: Epigallocatechol
Synon: METB N: Flavan-3-ol, 5,7,3',4',5'-pentahydroxy-
Synon: METB N: L-Epigallocatechin
Synon: METB KEGG: C12127
Synon: METB InChI: InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m0/s1
Synon: METB InChIKey: XMOCLSLCDHWDHP-WFASDCNBSA-N
Synon: METB CLASS: Flavonoid
Synon: METB: M000833_(-)-_correct
Synon: METB N: (&#8722;)-cis-3,3&#8242;,4&#8242;,5,5&#8242;,7-Hexahydroxyflavane
Synon: METB N: (&#8722;)-Epigallocatechin
Synon: METB N: (-)- Epigallocatechin
Synon: METB N: (-)-3,3',4',5,5',7-Flavanhexol
Synon: METB N: (-)-epigallocatechin
Synon: METB N: (-)-Epigallocatechin
Synon: METB N: (2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Synon: METB N: (2S,3S)-2-(3,4,5-Trihydroxy-phenyl)-chroman-3,5,7-triol
Synon: METB N: 2H-1-Benzopyran-3,5,7-triol, 2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-, (2R-cis)-
Synon: METB N: epigallocatechin
Synon: METB N: Epigallocatechin
Synon: METB N: Epigallocatechol
Synon: METB N: Flavan-3-ol, 5,7,3',4',5'-pentahydroxy-
Synon: METB N: L-Epigallocatechin
Synon: METB CAS: 970-74-1
Synon: METB KEGG: C12127
Synon: METB InChI: InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
Synon: METB InChIKey: XMOCLSLCDHWDHP-IUODEOHRSA-N
Synon: METB CLASS: Flavonoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3a16a830-124c-4e69-b719-f79f9872ec9d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C33H62O7Si6
MW: 739,355
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2580
Num Peaks: 512
 70 10; 71 11; 72 41; 76 36; 77 52; 
 78 10; 79 15; 80 1; 81 4; 82 2; 
 83 23; 84 6; 85 24; 86 5; 87 19; 
 88 6; 89 29; 90 9; 91 93; 92 11; 
 93 19; 94 3; 95 10; 96 7; 97 13; 
 98 6; 99 28; 100 4; 101 12; 102 13; 
 103 161; 104 24; 105 66; 106 9; 107 11; 
 108 3; 109 13; 110 4; 111 12; 112 6; 
 113 6; 114 2; 115 65; 116 14; 117 48; 
 118 13; 119 65; 120 9; 121 17; 122 4; 
 123 8; 124 3; 125 5; 126 11; 127 12; 
 128 24; 129 38; 130 7; 131 119; 132 19; 
 133 270; 134 39; 135 63; 136 11; 137 11; 
 138 4; 139 5; 140 2; 141 13; 142 4; 
 143 27; 144 5; 145 38; 146 8; 150 16; 
 151 21; 152 7; 153 8; 154 3; 155 7; 
 156 2; 157 12; 158 3; 159 15; 160 4; 
 161 22; 162 7; 163 27; 164 10; 165 36; 
 166 11; 167 12; 168 3; 169 5; 170 2; 
 171 6; 172 2; 173 9; 174 4; 175 17; 
 176 8; 177 48; 178 16; 179 51; 180 34; 
 181 20; 182 5; 183 17; 184 4; 185 6; 
 186 3; 187 7; 188 3; 189 22; 190 9; 
 191 59; 192 27; 193 161; 194 32; 195 64; 
 196 13; 197 8; 198 3; 199 4; 200 2; 
 201 7; 202 5; 203 19; 204 12; 205 47; 
 206 15; 207 110; 208 27; 209 49; 210 12; 
 211 14; 212 4; 213 4; 214 2; 215 5; 
 216 4; 217 15; 218 6; 219 23; 220 8; 
 221 25; 222 9; 223 23; 224 11; 225 10; 
 226 4; 227 4; 228 3; 229 4; 230 3; 
 231 6; 232 4; 233 16; 234 7; 235 27; 
 236 11; 237 43; 238 16; 239 61; 240 18; 
 241 10; 242 4; 243 4; 244 3; 245 4; 
 246 3; 247 9; 248 5; 249 34; 250 14; 
 251 59; 252 23; 253 46; 254 38; 255 17; 
 256 6; 257 4; 258 2; 259 4; 260 2; 
 261 8; 262 4; 263 37; 264 16; 265 105; 
 266 43; 267 442; 268 111; 269 49; 270 10; 
 271 4; 272 2; 273 4; 274 2; 275 6; 
 276 3; 277 16; 278 8; 279 62; 280 27; 
 281 89; 282 38; 283 112; 284 30; 285 13; 
 286 4; 287 3; 288 3; 289 8; 290 5; 
 291 24; 292 11; 293 23; 294 21; 295 32; 
 296 12; 297 9; 298 4; 299 3; 300 2; 
 301 3; 302 2; 303 4; 304 4; 305 10; 
 306 6; 307 30; 308 11; 309 13; 310 12; 
 311 10; 312 4; 313 4; 314 3; 315 2; 
 316 2; 317 3; 318 4; 319 4; 320 3; 
 321 8; 322 5; 323 11; 324 11; 325 67; 
 326 29; 327 18; 328 7; 329 4; 330 2; 
 331 3; 332 2; 333 2; 334 2; 335 4; 
 336 3; 337 17; 338 12; 339 32; 340 18; 
 341 14; 342 7; 343 7; 344 3; 345 2; 
 346 2; 347 2; 348 2; 349 3; 350 3; 
 351 9; 352 10; 353 59; 354 95; 355 929; 
 356 362; 357 169; 358 45; 359 12; 360 3; 
 361 3; 362 5; 363 3; 364 2; 365 5; 
 366 6; 367 22; 368 128; 369 54; 370 25; 
 371 9; 372 4; 373 2; 374 2; 375 2; 
 376 2; 377 3; 378 2; 379 6; 380 8; 
 381 24; 382 28; 383 89; 384 35; 385 17; 
 386 5; 387 2; 388 1; 389 1; 390 1; 
 391 1; 392 1; 393 2; 394 3; 395 10; 
 396 7; 397 9; 398 4; 399 4; 400 2; 
 401 2; 402 1; 403 1; 404 1; 405 1; 
 406 1; 407 1; 408 1; 409 1; 410 2; 
 411 2; 412 2; 413 3; 414 2; 415 3; 
 416 2; 417 2; 418 1; 419 1; 420 1; 
 421 1; 422 1; 423 1; 424 1; 425 1; 
 426 2; 427 3; 428 2; 429 3; 430 2; 
 431 1; 432 1; 433 0; 434 0; 435 0; 
 436 0; 437 0; 438 0; 439 1; 440 3; 
 441 4; 442 5; 443 8; 444 4; 445 3; 
 446 1; 447 1; 448 0; 449 0; 450 1; 
 451 1; 452 3; 453 7; 454 30; 455 191; 
 456 1000; 457 494; 458 256; 459 84; 460 26; 
 461 7; 462 2; 463 1; 464 1; 465 0; 
 466 1; 467 2; 468 2; 469 3; 470 2; 
 471 3; 472 1; 473 1; 474 0; 475 0; 
 479 0; 480 0; 481 1; 482 1; 483 1; 
 484 1; 485 2; 486 2; 487 4; 488 2; 
 489 1; 490 0; 491 1; 493 0; 495 1; 
 496 1; 497 1; 498 1; 499 1; 500 1; 
 501 1; 502 1; 503 1; 504 1; 505 1; 
 506 0; 507 0; 508 0; 511 0; 514 0; 
 515 1; 516 1; 517 1; 518 1; 519 2; 
 520 1; 521 1; 522 1; 523 1; 524 0; 
 525 0; 526 0; 527 0; 528 1; 529 1; 
 530 2; 531 3; 532 3; 533 3; 534 2; 
 535 1; 536 0; 537 0; 539 0; 540 0; 
 541 0; 542 1; 543 1; 544 2; 545 2; 
 546 2; 547 3; 548 3; 549 3; 550 2; 
 551 1; 552 0; 555 0; 556 1; 557 2; 
 558 5; 559 16; 560 14; 561 9; 562 5; 
 563 2; 564 1; 565 0; 566 0; 567 0; 
 568 0; 569 0; 570 0; 571 0; 572 0; 
 573 1; 574 3; 575 11; 576 8; 577 5; 
 578 2; 579 1; 580 0; 581 0; 582 0; 
 583 0; 584 0; 585 0; 586 0; 587 0; 
 588 0; 589 0; 590 0; 591 0; 592 0; 
 593 0; 594 0; 595 1; 597 0; 598 0; 
 599 0; 600 0; 

Name: M000000_A291011-101-xxx_NA_998299,88_PRED_MDN35_FAME_D291398
Synon: MST N: D291398
Synon: RI: 998299,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A291011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A291011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/22f00ac2-4636-4b10-9506-7abe52f6426f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2581
Num Peaks: 82
 72 48; 76 44; 77 38; 79 5; 81 91; 
 83 36; 85 29; 89 35; 91 25; 93 30; 
 95 42; 99 161; 101 97; 103 609; 104 30; 
 107 20; 109 115; 111 38; 113 28; 115 28; 
 116 51; 117 259; 118 30; 121 9; 127 9; 
 129 697; 130 96; 131 132; 133 159; 135 28; 
 137 73; 142 23; 143 134; 152 21; 153 12; 
 155 76; 157 97; 159 25; 161 17; 162 18; 
 169 474; 170 54; 171 66; 175 50; 177 53; 
 183 20; 186 18; 189 73; 191 139; 192 28; 
 203 52; 204 1000; 205 159; 206 63; 207 28; 
 217 639; 218 124; 219 89; 221 149; 222 14; 
 227 20; 229 48; 230 39; 231 38; 233 32; 
 243 194; 245 60; 261 18; 271 143; 273 40; 
 283 69; 291 8; 293 56; 308 292; 309 71; 
 346 9; 361 422; 362 111; 363 67; 491 14; 
 558 8; 584 8; 

Name: M000000_A292001-101-xxx_NA_998075,19_PRED_MDN35_FAME_NA292001 (classified unknown)
Synon: MST N: NA292001 (classified unknown)
Synon: RI: 998075,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A292001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A292001-101-xxx_
Synon: MST SEL MASS: 355|368|345|255|239
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cbbc9fab-9701-4ecc-9ea2-bf4677251e02.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2584
Num Peaks: 193
 72 127; 76 70; 77 99; 78 28; 81 56; 
 83 14; 87 28; 88 14; 89 155; 90 14; 
 91 70; 92 14; 93 28; 95 14; 97 56; 
 101 296; 102 70; 103 986; 104 56; 105 85; 
 107 28; 109 42; 113 42; 114 14; 115 141; 
 116 197; 117 408; 118 42; 119 155; 121 28; 
 127 14; 129 972; 130 113; 131 268; 132 56; 
 133 465; 134 42; 135 85; 137 14; 139 14; 
 140 70; 141 56; 142 42; 143 239; 144 28; 
 145 99; 146 28; 150 28; 151 85; 152 14; 
 153 56; 155 99; 156 14; 157 127; 158 14; 
 159 56; 160 28; 161 99; 162 14; 163 42; 
 165 14; 166 28; 167 99; 168 14; 169 324; 
 170 42; 171 56; 173 85; 175 56; 176 14; 
 177 42; 179 42; 181 28; 182 14; 183 85; 
 184 14; 187 14; 189 197; 190 42; 199 14; 
 201 14; 209 70; 210 14; 211 14; 215 42; 
 216 28; 219 141; 220 28; 221 14; 223 56; 
 224 14; 225 14; 229 42; 230 85; 231 85; 
 232 14; 233 56; 234 14; 235 14; 237 42; 
 239 225; 240 56; 241 28; 243 169; 244 28; 
 245 28; 246 14; 247 14; 249 28; 251 28; 
 253 14; 255 394; 256 99; 257 85; 258 14; 
 259 141; 260 28; 261 28; 263 42; 264 14; 
 265 70; 266 14; 267 85; 268 14; 269 14; 
 271 85; 272 14; 279 56; 280 42; 281 99; 
 282 14; 283 113; 284 28; 285 28; 287 14; 
 289 14; 291 28; 293 28; 294 14; 297 324; 
 298 85; 299 56; 300 14; 301 14; 305 42; 
 306 28; 307 42; 308 169; 309 56; 310 14; 
 313 14; 315 14; 319 14; 323 14; 324 14; 
 325 28; 327 14; 329 14; 331 85; 332 14; 
 333 14; 334 14; 344 14; 345 296; 346 113; 
 347 56; 348 14; 349 14; 351 14; 352 14; 
 353 42; 354 70; 355 1000; 356 380; 357 169; 
 358 28; 360 14; 361 239; 362 85; 363 28; 
 368 225; 369 70; 370 28; 373 14; 375 14; 
 397 70; 398 28; 399 14; 412 14; 413 28; 
 414 14; 419 14; 463 14; 

Name: M000000_A292003-101-xxx_NA_998379,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 998379,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A292003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A292003-101-xxx_
Synon: MST SEL MASS: 105|567|449|333|204
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fa9bfb50-17fa-4acf-b00f-e5cd4f5b92a8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2585
Num Peaks: 232
 76 6; 77 61; 78 6; 81 5; 85 6; 
 87 75; 88 5; 89 23; 91 5; 92 12; 
 94 4; 100 6; 101 40; 102 10; 103 133; 
 105 880; 106 67; 113 7; 114 13; 115 34; 
 116 31; 117 189; 118 18; 122 11; 129 155; 
 130 52; 131 64; 132 15; 133 104; 134 6; 
 135 8; 140 7; 141 15; 142 7; 143 71; 
 144 17; 145 12; 146 11; 155 30; 156 5; 
 157 57; 158 5; 159 58; 160 12; 161 31; 
 162 4; 163 18; 166 13; 168 16; 169 48; 
 170 12; 171 31; 172 12; 173 92; 174 18; 
 176 4; 177 5; 179 134; 180 12; 182 7; 
 183 31; 184 11; 185 5; 186 10; 189 65; 
 190 5; 191 165; 192 30; 193 12; 195 23; 
 197 13; 200 4; 201 23; 202 104; 203 12; 
 204 1000; 205 215; 206 97; 207 21; 211 17; 
 213 11; 214 5; 215 12; 217 414; 218 98; 
 219 53; 220 12; 223 21; 224 7; 227 6; 
 229 38; 230 19; 231 87; 232 13; 233 23; 
 237 5; 241 8; 243 56; 244 8; 245 58; 
 246 29; 247 21; 248 8; 249 4; 251 6; 
 255 13; 257 40; 258 13; 259 18; 260 11; 
 261 10; 263 51; 264 8; 265 13; 267 10; 
 268 6; 269 6; 273 94; 274 42; 275 22; 
 276 6; 277 6; 279 5; 280 8; 284 4; 
 285 29; 286 11; 287 8; 289 5; 291 18; 
 292 33; 293 18; 294 11; 299 12; 302 4; 
 304 4; 305 71; 306 17; 307 19; 308 4; 
 309 7; 310 5; 313 10; 315 12; 317 4; 
 318 18; 319 63; 320 19; 321 8; 322 7; 
 323 5; 324 15; 327 8; 329 5; 330 11; 
 333 119; 334 30; 335 17; 337 4; 343 8; 
 345 19; 347 13; 348 7; 349 5; 353 12; 
 355 6; 359 15; 360 5; 363 44; 364 15; 
 365 38; 366 10; 367 5; 373 8; 375 29; 
 376 16; 377 16; 378 8; 387 4; 393 5; 
 405 6; 409 7; 421 4; 422 4; 429 5; 
 432 4; 433 7; 434 4; 435 5; 437 10; 
 438 4; 440 4; 445 4; 447 8; 449 56; 
 450 21; 451 13; 455 17; 456 6; 457 5; 
 460 4; 465 5; 466 4; 467 6; 479 5; 
 480 5; 488 5; 495 4; 497 5; 498 5; 
 503 5; 509 4; 523 16; 524 10; 525 4; 
 527 4; 535 6; 539 8; 540 6; 549 4; 
 563 5; 567 90; 568 41; 569 27; 570 10; 
 571 4; 580 4; 583 7; 584 4; 589 10; 
 591 4; 594 4; 

Name: M000000_A292004-101-xxx_NA_998874,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 998874,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A292004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A292004-101-xxx_
Synon: MST SEL MASS: 202|229|520|505|186
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4e844170-e0c3-4a5e-8d66-a7335f41640b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2586
Num Peaks: 42
 85 24; 99 24; 103 48; 117 36; 129 84; 
 130 60; 133 24; 143 24; 156 48; 157 24; 
 169 48; 186 36; 189 24; 191 12; 193 24; 
 200 60; 202 1000; 203 216; 204 60; 205 24; 
 217 72; 218 36; 221 36; 229 421; 230 84; 
 231 24; 243 24; 267 24; 271 24; 294 12; 
 297 12; 299 24; 309 12; 324 84; 325 24; 
 361 60; 450 12; 505 48; 506 12; 520 36; 
 521 12; 522 12; 

Name: M000000_A292005-101-xxx_NA_999838,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 999838,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A292005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A292005-101-xxx_
Synon: MST SEL MASS: 324|361|450|309|243
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5f47a1bb-8269-4620-adbf-a03b456be089.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2587
Num Peaks: 33
 79 217; 103 616; 117 275; 129 616; 131 229; 
 133 249; 143 111; 169 439; 189 138; 191 249; 
 204 386; 205 183; 207 208; 217 1000; 218 222; 
 219 138; 229 92; 232 92; 243 321; 245 92; 
 271 294; 293 92; 309 138; 319 111; 324 954; 
 325 249; 326 92; 331 92; 361 804; 362 249; 
 363 111; 450 157; 451 46; 

Name: M000000_A292006-101-xxx_NA_1000003,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1000003,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A292006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A292006-101-xxx_
Synon: MST SEL MASS: 479|343|433|204|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/15c05ff2-eb6a-48c7-ad59-2f5d09911a69.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2588
Num Peaks: 43
 103 326; 117 69; 129 354; 131 110; 133 96; 
 143 69; 157 96; 169 123; 189 82; 190 55; 
 191 340; 193 55; 204 1000; 205 189; 206 69; 
 207 69; 217 863; 218 203; 219 69; 221 55; 
 230 69; 243 258; 244 55; 245 55; 271 123; 
 305 123; 306 41; 315 41; 318 41; 319 55; 
 343 244; 344 96; 345 69; 361 230; 362 96; 
 363 55; 389 55; 433 313; 434 148; 435 96; 
 479 422; 480 162; 481 55; 

Name: M001123_A292008-101-xxx_NA_1003766_TRUE_MDN35_FAME_Morin (5TMS)
Synon: MST N: Morin (5TMS)
Synon: RI: 1003766
Synon: RI MDN35 FAME: TRUE
Synon: MST: A292008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A292008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001123_NA_correct
Synon: METB N: 2-(2,4-Dihydroxy-phenyl)-3,5,7-trihydroxy-chromen-4-one
Synon: METB N: 2',3,4',5,7-pentahydroxy flavone
Synon: METB N: 3,5,7,2',4'-pentahydroxyflavone
Synon: METB N: morin
Synon: METB N: Morin
Synon: METB KEGG: C10105
Synon: METB InChI: InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
Synon: METB InChIKey: YXOLAZRVSSWPPT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bea6f212-55bf-48fd-adfc-05d9c72930eb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C30H50O7Si5
MW: 663,142
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2589
Num Peaks: 451
 70 104; 71 105; 72 299; 76 276; 77 763; 
 78 109; 79 209; 80 10; 81 24; 82 12; 
 83 177; 84 42; 85 114; 86 36; 87 109; 
 88 29; 89 117; 90 33; 91 206; 92 42; 
 93 98; 94 18; 95 56; 96 26; 97 59; 
 98 26; 99 223; 100 37; 101 65; 102 39; 
 103 235; 104 56; 105 240; 106 28; 107 84; 
 108 14; 109 57; 110 29; 111 48; 112 9; 
 113 39; 114 12; 115 265; 116 50; 117 159; 
 118 33; 119 209; 120 41; 121 89; 122 23; 
 123 40; 124 13; 125 26; 126 25; 127 61; 
 128 75; 129 108; 130 24; 131 294; 132 57; 
 133 1000; 134 145; 135 250; 136 38; 137 63; 
 138 19; 139 52; 140 14; 141 77; 142 20; 
 143 87; 144 20; 145 109; 146 31; 150 60; 
 151 94; 152 72; 153 57; 154 20; 155 55; 
 156 15; 157 54; 158 14; 159 49; 160 16; 
 161 74; 162 32; 163 151; 164 48; 165 171; 
 166 46; 167 67; 168 18; 169 43; 170 16; 
 171 44; 172 14; 173 29; 174 19; 175 53; 
 176 56; 177 160; 178 98; 179 172; 180 42; 
 181 71; 182 23; 183 48; 184 19; 185 39; 
 186 16; 187 38; 188 22; 189 140; 190 52; 
 191 262; 192 75; 193 392; 194 80; 195 120; 
 196 31; 197 36; 198 15; 199 21; 200 24; 
 201 38; 202 61; 203 77; 204 28; 205 78; 
 206 33; 207 305; 208 74; 209 190; 210 41; 
 211 42; 212 15; 213 28; 215 51; 216 21; 
 217 47; 218 23; 219 69; 220 28; 221 82; 
 222 36; 223 101; 224 31; 225 47; 226 19; 
 227 35; 228 20; 229 34; 231 31; 232 14; 
 233 60; 234 32; 235 99; 236 48; 237 94; 
 238 35; 239 61; 240 24; 241 30; 242 12; 
 243 22; 244 10; 245 27; 246 11; 247 43; 
 248 24; 249 128; 250 70; 251 119; 252 43; 
 253 82; 254 29; 255 35; 256 13; 257 26; 
 258 10; 259 25; 260 12; 261 28; 262 14; 
 263 52; 264 41; 265 91; 266 49; 267 81; 
 268 28; 269 36; 270 14; 271 29; 272 89; 
 273 53; 274 15; 275 32; 276 13; 277 35; 
 278 28; 279 55; 280 32; 281 222; 282 62; 
 283 60; 284 23; 285 31; 286 12; 287 20; 
 288 11; 289 25; 290 18; 291 42; 292 20; 
 293 42; 294 20; 295 69; 296 29; 297 48; 
 298 19; 299 28; 300 10; 301 26; 302 12; 
 303 24; 304 15; 305 27; 306 20; 307 42; 
 308 19; 309 42; 310 22; 311 41; 312 18; 
 313 30; 314 15; 315 24; 316 72; 317 57; 
 318 19; 319 23; 320 16; 321 41; 322 24; 
 323 69; 324 109; 325 66; 326 25; 327 36; 
 328 20; 329 19; 330 11; 331 47; 332 25; 
 333 18; 334 11; 335 25; 336 17; 337 47; 
 338 28; 339 52; 340 32; 341 64; 342 23; 
 343 27; 344 11; 345 13; 346 8; 347 19; 
 348 13; 349 16; 350 13; 351 29; 352 20; 
 353 48; 354 32; 355 57; 356 29; 357 38; 
 358 15; 359 17; 360 9; 361 15; 362 10; 
 363 15; 365 31; 366 20; 367 35; 368 23; 
 369 42; 370 27; 371 30; 373 20; 374 10; 
 375 14; 376 9; 377 24; 378 18; 379 31; 
 380 18; 381 37; 382 27; 383 40; 384 28; 
 385 41; 386 21; 387 19; 388 11; 389 14; 
 391 11; 392 12; 393 34; 394 24; 395 36; 
 396 25; 397 46; 398 30; 399 43; 400 21; 
 401 23; 402 10; 403 9; 405 7; 407 13; 
 408 14; 409 19; 410 22; 411 33; 412 32; 
 413 62; 414 40; 415 132; 416 53; 419 11; 
 420 6; 421 8; 422 8; 423 11; 426 19; 
 427 32; 428 30; 429 42; 430 26; 431 18; 
 432 8; 438 9; 439 17; 440 20; 441 29; 
 442 29; 443 38; 444 28; 445 25; 446 16; 
 447 9; 453 14; 454 19; 455 38; 456 35; 
 457 76; 458 57; 459 37; 460 19; 461 9; 
 465 6; 468 16; 469 37; 470 34; 471 58; 
 472 39; 473 49; 475 16; 476 8; 481 8; 
 482 12; 483 26; 485 81; 486 85; 487 253; 
 488 142; 497 8; 498 11; 499 20; 500 22; 
 501 31; 502 24; 503 31; 504 21; 506 8; 
 511 4; 512 8; 513 13; 514 15; 515 23; 
 516 41; 517 30; 519 13; 520 7; 526 7; 
 527 16; 528 23; 529 39; 530 40; 531 32; 
 532 20; 535 5; 539 4; 541 12; 542 18; 
 543 37; 544 39; 545 67; 546 140; 547 106; 
 548 57; 549 26; 550 10; 552 2; 555 14; 
 556 28; 557 101; 558 200; 559 617; 560 436; 
 561 264; 562 131; 563 50; 564 21; 565 7; 
 570 6; 571 20; 572 32; 573 69; 574 98; 
 575 107; 576 76; 577 45; 578 23; 579 12; 
 580 3; 586 2; 587 3; 588 6; 589 14; 
 590 11; 591 9; 592 9; 593 6; 598 1; 
 600 2; 

Name: M001114_A292009-101-xxx_NA_1006545,25_TRUE_MDN35_FAME_Pregnenolone, 17alpha-hydroxy- (1MEOX) (2TMS) MP
Synon: MST N: Pregnenolone, 17alpha-hydroxy- (1MEOX) (2TMS) MP
Synon: RI: 1006545,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A292009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A292009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001114_NA_correct
Synon: METB N: (3beta)-3,17-dihydroxypregn-5-en-20-one
Synon: METB N: 17alpha-hydroxypregnenolone
Synon: METB N: 17-hydroxypregnenolone
Synon: METB N: 3beta,17-dihydroxypregn-5-en-20-one
Synon: METB N: 5-pregnen-3beta,17alpha-diol-20-one
Synon: METB N: Pregnenolone, 17alpha-hydroxy-
Synon: METB KEGG: C05138
Synon: METB InChI: InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
Synon: METB InChIKey: JERGUCIJOXJXHF-TVWVXWENSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/572bd25d-4880-4638-a7a2-d1e005b706fb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C28H51NO3Si2
MW: 505,881
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2590
Num Peaks: 391
 70 305; 71 56; 72 208; 76 219; 77 459; 
 78 118; 79 668; 80 104; 81 591; 82 117; 
 83 79; 84 192; 85 71; 86 59; 88 23; 
 89 663; 90 75; 91 1000; 92 147; 93 573; 
 94 160; 95 257; 96 102; 97 54; 98 42; 
 99 85; 100 118; 101 128; 102 35; 103 173; 
 104 70; 105 759; 106 128; 107 302; 108 114; 
 109 108; 110 56; 111 32; 112 34; 113 136; 
 114 219; 115 314; 116 188; 117 426; 118 123; 
 119 450; 120 137; 121 162; 122 65; 123 37; 
 124 29; 125 16; 126 38; 127 79; 128 181; 
 129 973; 130 214; 131 417; 132 141; 133 312; 
 134 104; 135 74; 136 58; 137 17; 138 24; 
 139 17; 140 20; 141 144; 142 310; 143 353; 
 144 194; 145 374; 146 109; 150 33; 151 25; 
 152 38; 153 50; 154 111; 155 174; 156 927; 
 157 420; 158 637; 159 282; 160 92; 161 47; 
 162 34; 163 16; 164 20; 165 53; 166 31; 
 167 62; 168 65; 169 204; 170 314; 171 202; 
 172 398; 173 118; 174 57; 175 71; 176 20; 
 177 13; 178 21; 179 34; 180 26; 181 90; 
 182 77; 183 128; 184 116; 185 112; 186 67; 
 187 99; 188 634; 189 112; 190 40; 191 14; 
 192 13; 193 35; 194 24; 195 85; 196 52; 
 197 105; 198 65; 199 63; 200 102; 201 30; 
 202 17; 203 9; 204 9; 205 12; 206 10; 
 207 41; 208 27; 209 52; 210 36; 211 91; 
 212 36; 213 65; 214 32; 215 18; 216 8; 
 217 6; 218 6; 219 12; 220 10; 221 46; 
 222 27; 223 43; 224 28; 225 56; 226 31; 
 227 21; 228 15; 229 6; 230 11; 231 13; 
 232 7; 233 11; 234 9; 235 30; 236 21; 
 237 61; 238 27; 239 83; 240 36; 241 8; 
 242 5; 243 3; 244 3; 245 5; 246 4; 
 247 7; 248 9; 249 15; 250 10; 251 28; 
 252 38; 253 85; 254 29; 255 12; 256 5; 
 257 3; 258 2; 259 3; 260 2; 261 4; 
 262 9; 263 8; 264 8; 265 6; 266 36; 
 267 12; 269 4; 270 12; 271 5; 272 4; 
 273 3; 274 2; 275 3; 276 3; 277 45; 
 278 26; 279 12; 280 7; 281 3; 282 3; 
 283 2; 284 4; 285 5; 286 9; 287 6; 
 288 3; 289 3; 290 2; 291 1; 292 5; 
 293 9; 294 150; 295 42; 296 8; 297 3; 
 298 3; 299 2; 300 1; 301 7; 302 4; 
 303 7; 304 8; 305 4; 306 1; 307 1; 
 308 0; 309 1; 310 26; 311 9; 312 3; 
 313 4; 314 2; 315 2; 316 2; 317 4; 
 318 3; 319 1; 320 0; 322 1; 323 0; 
 324 6; 325 10; 326 7; 327 20; 328 9; 
 329 12; 330 6; 331 3; 332 3; 333 1; 
 334 1; 335 1; 336 0; 337 1; 338 1; 
 339 1; 340 2; 341 7; 342 9; 343 6; 
 344 8; 345 7; 346 2; 347 1; 348 1; 
 349 1; 350 1; 351 1; 352 1; 353 1; 
 354 2; 355 3; 356 45; 357 18; 358 7; 
 359 2; 360 5; 361 7; 362 104; 363 37; 
 364 11; 365 2; 366 1; 367 8; 368 9; 
 369 5; 370 3; 371 1; 372 1; 373 1; 
 374 1; 375 1; 376 0; 377 0; 379 0; 
 380 0; 382 2; 383 6; 384 92; 385 43; 
 386 16; 387 4; 388 1; 389 0; 391 0; 
 394 0; 398 0; 399 1; 400 29; 401 14; 
 402 4; 403 1; 404 1; 408 0; 414 1; 
 415 9; 416 5; 417 11; 418 8; 419 3; 
 420 2; 421 1; 422 0; 423 1; 424 0; 
 425 0; 427 0; 428 0; 430 0; 431 1; 
 432 8; 433 7; 434 3; 435 1; 436 0; 
 437 0; 438 0; 443 0; 444 1; 445 1; 
 446 2; 447 1; 448 1; 451 0; 457 1; 
 458 4; 459 4; 460 2; 461 1; 462 0; 
 463 0; 465 0; 470 1; 471 1; 472 4; 
 473 48; 474 353; 475 254; 476 104; 477 33; 
 478 8; 479 2; 480 1; 481 0; 482 0; 
 483 0; 484 0; 487 1; 488 1; 489 3; 
 490 21; 491 12; 492 5; 493 2; 494 1; 
 495 1; 496 1; 497 0; 498 1; 503 1; 
 504 6; 505 47; 506 30; 507 12; 508 3; 
 509 0; 

Name: M000000_A292010-101-xxx_NA_1002017,88_PRED_MDN35_FAME_D292711
Synon: MST N: D292711
Synon: RI: 1002017,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A292010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A292010-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a23019a2-e413-4473-a1cb-0a5e7c627e83.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2591
Num Peaks: 138
 70 4; 72 24; 76 15; 77 18; 83 7; 
 84 4; 85 5; 87 5; 88 11; 89 9; 
 90 3; 91 5; 92 2; 93 2; 95 5; 
 99 10; 100 3; 101 19; 102 49; 103 16; 
 105 7; 113 4; 115 14; 116 6; 117 18; 
 118 5; 119 5; 127 3; 129 15; 130 8; 
 131 31; 132 3; 133 64; 134 7; 135 11; 
 136 2; 139 2; 143 172; 144 15; 145 13; 
 146 6; 150 7; 151 3; 157 4; 159 5; 
 161 8; 164 3; 169 5; 171 27; 173 5; 
 175 17; 177 5; 179 6; 185 1; 187 3; 
 188 2; 189 50; 190 11; 191 56; 192 14; 
 193 4; 196 2; 201 2; 203 37; 204 34; 
 205 7; 206 4; 207 13; 208 2; 215 3; 
 216 2; 217 120; 218 21; 219 1000; 220 190; 
 221 92; 222 12; 223 4; 225 2; 229 2; 
 231 5; 233 7; 235 3; 236 20; 237 4; 
 245 9; 249 8; 250 3; 251 1; 257 4; 
 260 2; 261 7; 263 1; 277 10; 278 5; 
 285 2; 290 1; 291 6; 292 49; 293 62; 
 294 18; 295 5; 296 2; 305 73; 306 22; 
 307 11; 308 28; 309 27; 310 8; 311 3; 
 320 4; 325 2; 331 4; 332 3; 333 226; 
 334 67; 335 36; 336 8; 337 2; 344 2; 
 345 3; 347 4; 381 1; 382 3; 419 1; 
 424 1; 465 2; 466 2; 467 9; 468 3; 
 469 2; 470 3; 517 2; 568 2; 569 10; 
 570 6; 571 4; 579 3; 

Name: M000000_A292011-101-xxx_NA_998154,94_PRED_MDN35_FAME_Deoxyuridine_2TMS
Synon: MST N: Deoxyuridine_2TMS
Synon: RI: 998154,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A292011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A292011-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2bb74d59-ca33-4c2a-8bfb-a4b24bfc9ba5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2592
Num Peaks: 234
 70 27; 71 23; 76 23; 77 26; 78 8; 
 79 7; 80 18; 81 289; 82 24; 83 9; 
 84 8; 85 33; 86 11; 87 19; 88 5; 
 89 27; 90 3; 91 4; 92 3; 93 4; 
 94 6; 95 12; 96 32; 97 13; 98 15; 
 99 184; 100 43; 101 120; 103 1000; 104 133; 
 105 71; 106 6; 107 4; 108 12; 109 7; 
 110 3; 111 25; 112 26; 113 80; 114 15; 
 115 34; 116 22; 117 259; 118 29; 119 25; 
 120 5; 121 6; 122 4; 123 3; 124 11; 
 125 12; 126 36; 127 45; 128 12; 129 237; 
 130 32; 131 73; 132 11; 133 137; 134 21; 
 135 26; 136 7; 137 8; 138 4; 139 5; 
 140 5; 141 16; 142 23; 143 49; 144 8; 
 145 152; 146 17; 150 11; 151 23; 152 4; 
 153 8; 154 3; 155 168; 156 34; 157 91; 
 158 17; 159 7; 160 2; 161 2; 162 1; 
 163 13; 164 3; 165 5; 166 3; 167 8; 
 169 273; 170 226; 171 496; 172 81; 173 32; 
 174 6; 175 6; 176 2; 177 11; 178 3; 
 179 7; 180 2; 181 7; 182 3; 183 13; 
 184 32; 185 25; 186 5; 187 3; 189 63; 
 190 12; 191 27; 192 15; 193 27; 194 5; 
 195 20; 196 6; 197 4; 198 2; 199 3; 
 200 1; 201 1; 203 2; 204 7; 205 6; 
 206 2; 207 31; 208 6; 209 7; 211 80; 
 212 14; 213 6; 214 1; 215 9; 216 2; 
 217 64; 218 13; 219 13; 220 2; 221 7; 
 222 1; 223 2; 224 1; 225 17; 226 4; 
 227 7; 228 1; 229 1; 230 2; 231 5; 
 232 1; 237 2; 238 1; 239 12; 240 9; 
 241 217; 242 59; 243 29; 244 6; 245 25; 
 246 5; 247 3; 249 9; 250 2; 251 3; 
 252 1; 253 3; 254 1; 255 113; 256 92; 
 257 27; 258 8; 259 6; 260 6; 261 136; 
 262 31; 263 13; 264 8; 265 3; 266 1; 
 267 21; 268 4; 269 7; 270 3; 271 4; 
 272 1; 281 2; 282 11; 283 25; 284 6; 
 285 19; 286 3; 287 2; 297 1; 299 382; 
 300 92; 301 55; 302 9; 303 2; 313 3; 
 314 59; 315 22; 316 9; 317 2; 327 9; 
 328 3; 329 2; 330 1; 331 1; 343 1; 
 345 1; 355 1; 357 3; 358 1; 359 29; 
 360 9; 361 5; 362 1; 372 3; 373 42; 
 374 14; 375 8; 376 2; 377 1; 387 1; 
 389 1; 433 9; 434 3; 435 2; 447 9; 
 448 3; 449 3; 507 1; 521 1; 

Name: M000000_A293001-101-xxx_NA_997803_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 997803
Synon: RI MDN35 FAME: PRED
Synon: MST: A293001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A293001-101-xxx_
Synon: MST SEL MASS: 204|217|361|169|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/faa7144b-5cea-4804-b1e3-e68499a00f4f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2595
Num Peaks: 118
 70 5; 71 6; 72 12; 76 5; 77 7; 
 79 4; 81 25; 83 7; 85 6; 87 6; 
 89 10; 97 5; 99 6; 101 17; 102 5; 
 103 167; 104 16; 105 7; 109 9; 111 5; 
 113 9; 115 6; 116 14; 117 50; 118 5; 
 119 6; 127 6; 129 180; 130 21; 131 35; 
 132 5; 133 63; 134 9; 135 6; 139 4; 
 141 5; 142 5; 143 33; 144 5; 145 7; 
 150 5; 151 4; 153 6; 155 14; 156 4; 
 157 24; 158 4; 159 5; 161 6; 163 5; 
 169 47; 170 10; 171 7; 173 5; 175 6; 
 177 7; 181 4; 183 5; 189 32; 190 12; 
 191 275; 192 48; 193 22; 201 4; 203 15; 
 204 1000; 205 204; 206 87; 207 22; 208 4; 
 215 6; 217 196; 218 46; 219 21; 220 4; 
 221 26; 222 6; 223 4; 229 7; 230 30; 
 231 17; 232 5; 233 6; 239 4; 242 4; 
 243 31; 244 9; 245 9; 246 4; 255 4; 
 257 5; 265 7; 271 17; 272 4; 291 11; 
 292 4; 293 11; 295 4; 304 7; 305 30; 
 306 11; 307 5; 317 5; 318 17; 319 15; 
 320 5; 331 6; 332 10; 333 5; 343 9; 
 344 4; 345 6; 361 36; 362 14; 363 6; 
 433 20; 434 10; 435 6; 

Name: M000000_A293004-101-xxx_NA_1002008,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1002008,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A293004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A293004-101-xxx_
Synon: MST SEL MASS: 202|130|217|316|331
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bf9c5a2e-5989-455d-88d9-da53684b99da.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2596
Num Peaks: 35
 77 61; 79 152; 83 31; 84 31; 100 41; 
 103 102; 117 41; 129 82; 130 92; 131 41; 
 133 51; 155 20; 157 61; 173 31; 189 31; 
 191 31; 200 31; 202 1000; 203 193; 204 111; 
 205 31; 207 51; 217 122; 218 31; 219 20; 
 221 31; 229 20; 232 20; 233 20; 263 20; 
 304 20; 316 61; 317 20; 331 51; 332 20; 

Name: M000000_A293006-101-xxx_NA_1004389,12_PRED_MDN35_FAME_D293621
Synon: MST N: D293621
Synon: RI: 1004389,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A293006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A293006-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/14ad3817-ee30-457e-b428-7d849e112bd6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2597
Num Peaks: 89
 71 21; 72 30; 76 15; 77 23; 84 3; 
 85 5; 87 2; 88 10; 89 54; 91 4; 
 96 6; 99 4; 101 393; 102 56; 103 33; 
 115 31; 116 153; 117 181; 118 13; 119 5; 
 129 5; 130 4; 131 36; 133 52; 135 7; 
 143 133; 144 10; 145 183; 146 18; 150 2; 
 157 4; 160 6; 161 10; 162 3; 163 12; 
 165 2; 173 3; 174 2; 175 21; 176 4; 
 177 7; 189 25; 190 16; 191 23; 192 8; 
 193 4; 203 9; 205 6; 207 13; 217 13; 
 218 52; 219 105; 220 11; 221 35; 222 3; 
 231 155; 232 33; 233 67; 234 11; 235 7; 
 236 18; 247 5; 248 3; 249 1000; 250 195; 
 251 62; 252 6; 261 5; 266 7; 278 3; 
 282 2; 293 4; 296 3; 305 8; 306 5; 
 307 2; 308 5; 322 3; 323 43; 324 7; 
 325 3; 339 4; 380 4; 381 277; 382 81; 
 383 29; 598 2; 599 3; 600 2; 

Name: M000000_A294001-101-xxx_NA_1001234,88_PRED_MDN35_FAME_NA294001 (classified unknown)
Synon: MST N: NA294001 (classified unknown)
Synon: RI: 1001234,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A294001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A294001-101-xxx_
Synon: MST SEL MASS: 355|368|345|255|239
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a25781e9-1fe9-499f-b2ca-fb56d423e94f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2600
Num Peaks: 76
 72 86; 76 17; 77 69; 78 17; 79 43; 
 83 78; 91 9; 93 26; 101 86; 103 121; 
 105 17; 115 43; 117 129; 119 26; 121 9; 
 129 95; 131 86; 132 34; 133 207; 141 17; 
 143 95; 145 60; 146 9; 150 17; 151 78; 
 161 26; 163 9; 167 78; 168 9; 171 9; 
 177 17; 179 17; 183 43; 189 26; 193 138; 
 201 34; 219 26; 237 9; 239 233; 240 52; 
 251 9; 255 405; 256 95; 257 78; 258 9; 
 259 52; 265 43; 267 60; 268 9; 279 34; 
 283 86; 284 26; 285 9; 307 26; 313 17; 
 315 9; 325 9; 327 17; 344 9; 345 328; 
 346 112; 347 43; 353 26; 354 69; 355 1000; 
 356 379; 357 164; 358 26; 368 276; 369 69; 
 370 26; 397 52; 398 26; 412 9; 413 9; 
 419 9; 

Name: M000000_A294002-101-xxx_NA_1001685,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1001685,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A294002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A294002-101-xxx_
Synon: MST SEL MASS: 204|191|433|305|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/25fcadb4-0638-40e5-a483-aa33f17b5cb4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2601
Num Peaks: 176
 70 3; 72 13; 76 4; 81 20; 83 5; 
 86 1; 87 5; 88 3; 89 8; 90 1; 
 97 4; 98 1; 99 4; 101 20; 102 5; 
 103 185; 104 17; 105 7; 109 5; 111 5; 
 113 9; 114 1; 115 7; 116 14; 117 34; 
 118 3; 119 5; 127 7; 128 1; 129 177; 
 130 21; 131 34; 132 5; 133 62; 135 5; 
 139 4; 140 1; 141 5; 142 5; 143 39; 
 144 4; 145 8; 146 1; 150 4; 151 4; 
 153 5; 155 10; 156 4; 157 18; 158 3; 
 159 5; 161 5; 163 5; 165 1; 167 3; 
 168 1; 169 35; 170 7; 171 4; 173 7; 
 174 1; 175 7; 177 8; 178 1; 179 1; 
 181 3; 183 3; 185 1; 187 1; 189 38; 
 190 17; 191 215; 192 38; 193 20; 194 1; 
 195 1; 197 1; 199 1; 201 3; 202 1; 
 203 12; 204 1000; 205 199; 206 86; 207 17; 
 208 4; 209 1; 215 5; 216 1; 217 204; 
 218 51; 219 21; 220 4; 221 18; 222 4; 
 223 3; 227 3; 228 1; 229 8; 230 26; 
 231 14; 232 4; 233 7; 234 1; 235 3; 
 239 3; 240 1; 241 3; 242 3; 243 25; 
 244 7; 245 7; 246 3; 247 3; 248 1; 
 249 1; 255 4; 256 1; 257 3; 258 1; 
 259 3; 263 1; 265 10; 266 3; 267 3; 
 270 1; 271 13; 272 3; 273 1; 278 1; 
 279 1; 291 9; 292 3; 293 8; 294 1; 
 304 7; 305 33; 306 13; 307 8; 308 1; 
 317 3; 318 10; 319 10; 320 4; 321 1; 
 331 7; 332 5; 333 3; 334 1; 342 1; 
 343 16; 344 7; 345 4; 346 1; 356 4; 
 359 1; 360 3; 361 27; 362 10; 363 4; 
 417 1; 419 1; 420 1; 421 1; 432 3; 
 433 17; 434 10; 435 5; 436 1; 507 1; 
 508 1; 523 1; 525 1; 539 3; 540 3; 
 541 1; 

Name: M000000_A294003-101-xxx_NA_1001536,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1001536,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A294003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A294003-101-xxx_
Synon: MST SEL MASS: 105|217|204|331|361
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/58b72c8e-e185-4c25-8f7b-9722eada6291.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2602
Num Peaks: 128
 71 13; 72 18; 76 23; 77 973; 78 133; 
 79 21; 82 6; 83 25; 86 8; 91 141; 
 92 4; 93 63; 94 7; 99 7; 100 8; 
 102 36; 103 71; 105 1000; 106 30; 107 6; 
 113 14; 115 7; 122 8; 123 4; 124 4; 
 128 11; 130 15; 131 4; 134 6; 135 30; 
 136 27; 137 52; 139 4; 140 4; 143 9; 
 144 4; 146 5; 159 5; 169 22; 170 9; 
 173 41; 177 7; 180 4; 189 45; 190 12; 
 191 42; 200 4; 202 39; 203 11; 204 558; 
 205 116; 206 37; 217 824; 218 191; 219 65; 
 226 17; 228 7; 229 8; 230 5; 232 4; 
 233 31; 235 12; 240 4; 246 7; 259 16; 
 263 15; 269 5; 271 7; 276 8; 280 8; 
 281 4; 282 10; 290 5; 305 7; 312 6; 
 318 7; 328 7; 331 34; 332 22; 337 4; 
 352 5; 355 5; 357 6; 361 73; 362 48; 
 363 31; 366 10; 367 11; 368 12; 369 10; 
 372 5; 373 4; 374 4; 380 4; 383 4; 
 389 4; 393 11; 395 4; 409 4; 413 7; 
 434 4; 439 9; 440 8; 450 6; 456 6; 
 457 5; 458 6; 462 6; 464 7; 465 4; 
 470 6; 471 6; 475 9; 479 4; 486 6; 
 488 4; 507 13; 508 4; 511 4; 515 5; 
 529 6; 542 4; 548 5; 550 4; 551 5; 
 567 5; 570 5; 579 5; 

Name: M000501_A294004-101-xxx_NA_991418,75_TRUE_MDN35_FAME_Pentacosanoic acid (1TMS)
Synon: MST N: Pentacosanoic acid (1TMS)
Synon: RI: 991418,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A294004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A294004-101-xxx_
Synon: MST SEL MASS: 439|454|117|129|145
Synon: METB: M000501_n-_preferred
Synon: METB N: pentacosanoic acid
Synon: METB N: Pentacosanoic acid
Synon: METB N: Pentacosanoic acid, n-
Synon: METB CAS: 506-38-7
Synon: METB InChI: InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27)
Synon: METB InChIKey: MWMPEAHGUXCSMY-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/253e3df6-267d-42e8-bfc6-fca2cd161e92.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C28H58O2Si
MW: 454,845
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2603
Num Peaks: 154
 70 37; 71 120; 72 41; 76 61; 77 50; 
 78 3; 79 26; 80 5; 81 84; 82 14; 
 83 109; 84 33; 85 55; 86 11; 88 3; 
 89 23; 90 3; 91 9; 92 7; 93 21; 
 94 4; 95 64; 96 14; 97 82; 98 56; 
 99 21; 100 2; 101 9; 102 5; 103 5; 
 105 20; 106 1; 107 14; 108 1; 109 26; 
 110 5; 111 36; 112 18; 113 6; 114 1; 
 115 7; 116 44; 117 1000; 118 92; 119 34; 
 120 2; 121 15; 122 2; 123 9; 124 2; 
 125 9; 126 2; 127 5; 128 3; 129 440; 
 130 49; 131 114; 132 438; 133 123; 134 24; 
 135 17; 137 3; 138 2; 139 4; 140 3; 
 141 3; 143 40; 144 4; 145 325; 146 39; 
 151 1; 153 2; 154 8; 155 2; 156 4; 
 157 9; 159 27; 160 4; 163 1; 167 2; 
 168 1; 171 16; 172 5; 173 9; 174 4; 
 177 1; 181 1; 183 0; 185 31; 186 5; 
 187 23; 188 8; 189 1; 193 0; 196 3; 
 199 4; 201 64; 202 11; 203 3; 205 0; 
 213 5; 215 4; 217 1; 227 5; 229 5; 
 230 1; 241 5; 242 1; 243 5; 244 1; 
 245 0; 255 3; 257 13; 258 2; 265 0; 
 269 4; 271 4; 279 3; 283 3; 284 7; 
 285 3; 287 0; 299 2; 311 6; 313 1; 
 314 0; 325 1; 339 0; 343 0; 350 3; 
 353 4; 354 5; 355 2; 356 0; 360 1; 
 369 1; 395 3; 397 7; 398 5; 411 3; 
 412 1; 425 0; 426 0; 437 6; 438 10; 
 439 62; 440 36; 441 11; 442 2; 443 1; 
 453 6; 454 16; 455 12; 456 2; 

Name: M000000_A294006-101-xxx_NA_1005594,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1005594,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A294006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A294006-101-xxx_
Synon: MST SEL MASS: 289|318|593|191|433
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/db71bc46-f5be-4a55-9e86-e455ab4189da.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2604
Num Peaks: 40
 103 428; 117 117; 129 736; 130 105; 131 100; 
 132 78; 133 132; 143 112; 169 108; 189 90; 
 191 997; 192 135; 193 97; 199 95; 204 730; 
 205 159; 217 1000; 218 333; 219 131; 220 75; 
 230 185; 231 104; 233 104; 243 95; 265 76; 
 289 250; 291 58; 293 110; 305 205; 306 73; 
 318 207; 319 131; 320 54; 343 87; 361 78; 
 433 209; 434 74; 435 54; 569 48; 593 74; 

Name: M000708_A294008-101-xxx_NA_1006485,06_PRED_MDN35_FAME_Hexacosanoic acid methyl ester (FAME MIX)
Synon: MST N: Hexacosanoic acid methyl ester (FAME MIX)
Synon: RI: 1006485,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A294008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A294008-101-xxx_
Synon: MST SEL MASS: 410|367|74|87|143
Synon: METB: M000708_n-_preferred
Synon: METB N: Hexacosanoic acid methyl ester
Synon: METB N: Hexacosanoic acid methyl ester (FAME MIX)
Synon: METB N: Hexacosanoic acid methyl ester, n-
Synon: METB InChI: InChI=1S/C27H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-2/h3-26H2,1-2H3
Synon: METB InChIKey: VHUJBYYFFWDLNM-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f3b7ab53-096f-457f-8fc2-5090cc791bbb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H54O2
MW: 410,717
CAS#: 5802-82-4
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2605
Num Peaks: 151
 70 62; 71 206; 72 14; 76 23; 77 7; 
 78 3; 79 27; 80 6; 81 73; 82 26; 
 83 189; 84 59; 85 88; 86 8; 87 1000; 
 88 83; 89 6; 91 6; 92 2; 93 17; 
 94 6; 95 50; 96 18; 97 135; 98 52; 
 99 18; 100 6; 101 109; 102 11; 103 3; 
 105 1; 107 13; 108 4; 109 25; 110 10; 
 111 54; 112 9; 113 11; 114 2; 115 29; 
 116 15; 117 2; 119 2; 121 15; 122 2; 
 123 12; 124 4; 125 22; 126 4; 127 9; 
 128 2; 129 71; 130 25; 131 3; 133 2; 
 134 1; 135 12; 136 2; 137 6; 138 3; 
 139 11; 140 2; 141 3; 143 193; 144 21; 
 145 3; 146 1; 150 1; 151 3; 152 2; 
 153 6; 154 1; 155 2; 157 26; 158 4; 
 163 4; 164 1; 165 3; 166 1; 167 4; 
 168 1; 169 2; 171 13; 172 4; 177 3; 
 178 1; 179 2; 180 1; 181 4; 185 24; 
 186 7; 191 2; 195 2; 199 40; 200 7; 
 201 2; 205 2; 209 2; 213 11; 214 2; 
 217 1; 227 6; 228 2; 239 1; 241 10; 
 242 5; 255 14; 256 3; 257 1; 265 1; 
 269 6; 270 2; 275 1; 276 1; 279 1; 
 282 1; 283 4; 284 2; 288 1; 297 5; 
 298 2; 305 1; 311 13; 312 4; 313 1; 
 325 5; 326 2; 327 1; 337 1; 339 2; 
 341 2; 353 3; 354 2; 355 3; 366 1; 
 367 14; 368 7; 369 2; 370 1; 379 2; 
 380 2; 381 2; 382 1; 408 1; 409 3; 
 410 26; 411 17; 412 3; 422 1; 487 1; 
 555 1; 

Name: M001187_A294009-101-xxx_NA_1076493,88_TRUE_MDN35_FAME_Pregnane-3,20-dione, 5alpha-allo- (2MEOX) MP
Synon: MST N: Pregnane-3,20-dione, 5alpha-allo- (2MEOX) MP
Synon: RI: 1076493,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A294009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A294009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001187_NA_correct
Synon: METB N: 3,20-allopregnanedione
Synon: METB N: 3,20-dioxo-5alpha-pregnane
Synon: METB N: 5alpha-dihydroprogesterone
Synon: METB N: 5-alpha-dihydroprogesterone
Synon: METB N: 5alpha-pregnane-3,20-dione
Synon: METB N: Pregnane-3,20-dione, 5alpha-allo-
Synon: METB KEGG: C03681
Synon: METB InChI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1
Synon: METB InChIKey: XMRPGKVKISIQBV-BJMCWZGWSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b7619b9d-1c22-43f7-bd87-bd963f307a3d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H38N2O2
MW: 374,561
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2606
Num Peaks: 267
 70 518; 71 52; 72 25; 77 308; 78 68; 
 79 562; 80 175; 81 308; 82 165; 83 61; 
 84 52; 85 16; 86 24; 87 529; 88 35; 
 89 17; 90 7; 91 434; 92 84; 93 306; 
 94 155; 95 151; 96 98; 97 25; 98 54; 
 99 38; 100 1000; 101 65; 102 10; 103 38; 
 104 28; 105 236; 106 100; 107 162; 108 99; 
 109 57; 110 39; 111 13; 112 50; 113 105; 
 114 55; 115 53; 116 23; 117 91; 118 43; 
 119 125; 120 106; 121 83; 122 65; 123 26; 
 124 26; 125 12; 126 107; 127 25; 128 38; 
 129 44; 130 28; 131 82; 132 47; 133 72; 
 134 73; 135 49; 136 31; 137 10; 138 30; 
 139 21; 140 22; 141 17; 142 14; 143 38; 
 144 25; 145 59; 146 39; 150 10; 151 7; 
 152 36; 153 28; 154 20; 155 15; 156 11; 
 157 32; 158 22; 159 34; 160 32; 161 23; 
 162 14; 163 7; 164 9; 165 6; 166 11; 
 167 7; 168 7; 169 13; 170 9; 171 23; 
 172 19; 173 33; 174 21; 175 13; 176 15; 
 177 5; 178 7; 179 3; 180 5; 181 5; 
 182 5; 183 11; 184 8; 185 14; 186 13; 
 187 21; 188 12; 189 6; 190 7; 191 4; 
 192 11; 193 10; 194 5; 195 5; 196 4; 
 197 10; 198 9; 199 10; 200 9; 201 7; 
 202 7; 203 4; 204 4; 205 2; 206 4; 
 207 9; 208 6; 209 4; 210 3; 211 6; 
 212 7; 213 7; 214 8; 215 4; 216 4; 
 217 2; 218 2; 219 1; 220 2; 221 4; 
 222 2; 223 2; 224 3; 225 4; 226 6; 
 227 6; 228 11; 229 5; 230 6; 231 2; 
 232 3; 233 1; 234 1; 235 1; 236 1; 
 237 2; 238 4; 239 5; 240 4; 241 2; 
 242 5; 243 3; 244 26; 245 10; 246 6; 
 247 1; 248 1; 249 1; 250 1; 251 1; 
 252 2; 253 3; 254 7; 255 4; 256 7; 
 257 2; 258 9; 259 7; 260 14; 261 6; 
 262 10; 263 2; 264 1; 265 1; 266 2; 
 267 2; 268 2; 269 1; 270 8; 271 4; 
 272 6; 273 3; 274 13; 275 123; 276 27; 
 277 4; 278 1; 279 1; 280 2; 281 2; 
 282 1; 283 2; 284 1; 285 1; 286 11; 
 287 6; 288 169; 289 40; 290 5; 291 1; 
 292 0; 293 0; 294 4; 295 2; 296 4; 
 297 4; 298 2; 299 2; 300 11; 301 7; 
 302 3; 303 1; 306 0; 307 0; 308 0; 
 309 0; 310 1; 311 4; 312 3; 313 5; 
 314 2; 315 1; 316 1; 317 0; 319 2; 
 320 1; 321 0; 322 0; 323 1; 324 0; 
 325 0; 326 7; 327 7; 328 6; 329 2; 
 330 1; 331 1; 335 0; 341 2; 342 6; 
 343 195; 344 71; 345 14; 346 2; 347 0; 
 359 7; 360 3; 361 1; 373 1; 374 10; 
 375 4; 376 1; 

Name: M000000_A295001-101-xxx_NA_1005202,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1005202,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A295001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A295001-101-xxx_
Synon: MST SEL MASS: 259|191|204|231|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ee03655a-8093-4d3e-95e2-1a4457a29b81.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2607
Num Peaks: 105
 70 13; 71 137; 72 8; 76 5; 81 12; 
 89 17; 97 30; 98 2; 99 2; 101 40; 
 102 9; 103 329; 104 22; 111 8; 113 33; 
 116 45; 119 93; 127 10; 129 314; 130 23; 
 132 14; 133 28; 141 7; 142 12; 145 12; 
 157 23; 161 7; 175 7; 189 27; 191 1000; 
 192 173; 193 91; 199 8; 200 2; 203 5; 
 204 829; 205 181; 206 62; 207 19; 215 31; 
 216 3; 217 17; 219 15; 221 3; 223 3; 
 230 28; 231 83; 232 20; 238 2; 245 23; 
 251 16; 252 4; 258 2; 259 117; 260 23; 
 261 9; 275 2; 287 2; 289 6; 290 2; 
 296 1; 300 3; 301 7; 302 3; 306 2; 
 312 1; 315 4; 318 2; 323 4; 324 7; 
 325 1; 327 6; 328 5; 330 1; 334 2; 
 349 1; 351 1; 374 2; 376 2; 379 1; 
 380 1; 391 3; 392 2; 401 5; 402 3; 
 403 1; 408 1; 415 2; 416 3; 417 2; 
 452 1; 459 1; 460 2; 468 2; 475 3; 
 481 2; 484 1; 485 3; 486 3; 490 3; 
 491 4; 492 6; 493 4; 497 1; 598 1; 

Name: M000000_A295002-101-xxx_NA_1004164,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1004164,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A295002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A295002-101-xxx_
Synon: MST SEL MASS: 398|179|361|169|271
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/156c451d-05a8-4f2f-8427-111848c51432.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2608
Num Peaks: 243
 70 20; 71 30; 72 149; 76 59; 77 69; 
 79 10; 81 158; 82 10; 83 40; 84 10; 
 85 40; 86 10; 87 40; 88 20; 89 119; 
 90 20; 91 40; 92 10; 93 10; 94 10; 
 95 10; 96 10; 97 20; 98 10; 99 50; 
 100 10; 101 129; 102 30; 103 1000; 104 99; 
 105 79; 106 10; 107 10; 109 79; 111 30; 
 113 50; 114 10; 115 59; 116 99; 117 436; 
 118 50; 119 59; 120 10; 125 10; 127 30; 
 128 10; 129 1000; 130 129; 131 257; 132 40; 
 133 337; 134 50; 135 69; 136 10; 137 10; 
 139 30; 140 10; 141 30; 142 20; 143 139; 
 144 20; 145 50; 146 10; 150 30; 151 30; 
 152 10; 153 40; 154 10; 155 149; 156 30; 
 157 158; 158 20; 159 30; 160 10; 161 40; 
 162 20; 163 59; 164 10; 165 10; 166 10; 
 167 10; 169 772; 170 109; 171 79; 172 10; 
 173 20; 174 10; 175 30; 176 10; 177 89; 
 178 20; 179 990; 180 149; 181 69; 182 10; 
 183 40; 184 10; 185 10; 187 10; 189 149; 
 190 40; 191 277; 192 446; 193 218; 194 50; 
 195 40; 196 10; 197 10; 199 30; 200 10; 
 201 20; 202 10; 203 59; 204 188; 205 178; 
 206 50; 207 99; 208 40; 209 20; 210 10; 
 211 10; 213 10; 215 20; 216 10; 217 802; 
 218 188; 219 119; 220 20; 221 89; 222 30; 
 223 30; 224 10; 225 10; 227 30; 228 10; 
 229 89; 230 40; 231 79; 232 69; 233 40; 
 234 10; 235 30; 236 10; 237 10; 239 10; 
 241 30; 242 10; 243 347; 244 89; 245 89; 
 246 20; 247 50; 248 10; 249 20; 250 10; 
 251 30; 252 10; 253 20; 254 10; 255 10; 
 256 10; 257 30; 258 10; 259 30; 260 10; 
 261 20; 262 10; 263 10; 264 10; 265 59; 
 266 20; 267 59; 268 20; 269 10; 271 307; 
 272 79; 273 40; 274 10; 275 10; 277 10; 
 279 10; 280 20; 281 20; 282 10; 283 10; 
 289 10; 291 20; 292 10; 293 10; 294 10; 
 295 10; 296 10; 303 10; 304 10; 305 30; 
 306 10; 307 10; 309 20; 310 30; 311 10; 
 312 10; 317 10; 318 10; 319 79; 320 30; 
 321 20; 323 10; 325 10; 326 30; 327 10; 
 331 69; 332 30; 333 20; 334 10; 345 10; 
 346 10; 355 10; 360 40; 361 832; 362 327; 
 363 158; 364 40; 365 10; 375 20; 376 10; 
 383 50; 384 20; 385 10; 396 10; 397 50; 
 398 564; 399 257; 400 119; 401 30; 402 10; 
 449 10; 450 89; 451 50; 452 30; 453 10; 
 465 10; 466 10; 513 10; 

Name: M000000_A295003-101-xxx_NA_1004355,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1004355,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A295003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A295003-101-xxx_
Synon: MST SEL MASS: 105|91|331|233|137
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/425d351a-1d29-4a3e-a8bd-0d2eee46d2ef.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2609
Num Peaks: 121
 70 56; 71 23; 72 62; 76 32; 77 657; 
 78 158; 79 32; 80 47; 81 132; 82 38; 
 83 132; 84 15; 85 38; 87 15; 88 12; 
 89 44; 91 223; 92 21; 93 164; 94 35; 
 95 76; 96 35; 97 109; 98 12; 99 26; 
 101 70; 102 44; 103 601; 104 56; 105 724; 
 106 56; 109 50; 110 15; 111 44; 113 18; 
 115 41; 116 26; 117 132; 118 18; 119 120; 
 120 12; 121 21; 122 12; 123 18; 125 18; 
 127 15; 129 381; 130 38; 131 97; 132 26; 
 133 164; 134 23; 135 29; 137 173; 138 26; 
 139 12; 142 12; 143 56; 144 12; 145 47; 
 150 18; 151 32; 153 23; 155 35; 157 35; 
 163 21; 165 12; 169 129; 170 23; 171 23; 
 173 141; 174 26; 175 23; 177 23; 179 53; 
 183 15; 189 132; 190 29; 191 94; 192 23; 
 193 21; 203 26; 205 50; 209 15; 210 12; 
 215 12; 217 1000; 218 226; 219 82; 220 21; 
 221 15; 231 35; 232 12; 233 120; 234 23; 
 235 12; 236 15; 237 26; 243 44; 244 12; 
 245 18; 251 21; 259 41; 263 56; 264 15; 
 271 18; 273 15; 287 21; 297 59; 298 15; 
 305 12; 319 15; 331 114; 332 50; 333 21; 
 361 12; 362 15; 363 15; 409 23; 410 18; 
 511 12; 

Name: M000000_A295006-101-xxx_NA_999633,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 999633,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A295006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A295006-101-xxx_
Synon: MST SEL MASS: 251|105|292|179|375
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/07893bc7-adc6-46f1-8694-b19c8097c933.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2610
Num Peaks: 42
 77 115; 101 66; 103 73; 105 937; 106 79; 
 116 48; 117 63; 119 34; 129 380; 130 51; 
 131 125; 133 106; 135 48; 143 122; 169 66; 
 174 26; 179 152; 189 72; 191 105; 204 825; 
 205 156; 206 63; 217 1000; 218 193; 219 90; 
 233 130; 237 133; 251 745; 252 155; 253 51; 
 257 39; 289 42; 292 290; 293 78; 294 39; 
 305 190; 306 44; 307 33; 375 108; 376 38; 
 395 21; 483 35; 

Name: M000000_A295007-101-xxx_NA_1003782,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1003782,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A295007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A295007-101-xxx_
Synon: MST SEL MASS: 439|75|97|111|125
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b82c05c3-ea9e-4ad7-8c97-0e78a6c30bc6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2611
Num Peaks: 41
 71 235; 76 54; 77 69; 81 65; 82 57; 
 83 196; 85 153; 87 39; 88 17; 89 140; 
 91 134; 92 20; 95 58; 97 294; 99 78; 
 100 17; 103 329; 104 27; 109 40; 111 204; 
 113 75; 115 53; 117 144; 125 106; 127 47; 
 129 59; 131 45; 139 34; 153 31; 227 15; 
 264 15; 270 15; 295 28; 299 16; 327 26; 
 414 10; 417 14; 423 19; 439 1000; 440 327; 
 441 90; 

Name: M000000_A295008-101-xxx_NA_1003981,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1003981,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A295008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A295008-101-xxx_
Synon: MST SEL MASS: 204|191|433|305|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/82ef871c-9b4d-41ce-acec-e2868f28d8e1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2612
Num Peaks: 131
 72 21; 81 11; 82 5; 85 7; 89 11; 
 90 5; 101 14; 103 169; 104 18; 110 7; 
 115 7; 116 7; 117 26; 122 5; 126 5; 
 129 134; 130 14; 131 32; 133 34; 135 8; 
 143 14; 145 4; 150 4; 154 4; 155 10; 
 157 15; 163 5; 169 27; 170 4; 171 8; 
 173 4; 175 10; 177 16; 183 5; 189 37; 
 191 273; 192 49; 193 30; 201 5; 204 1000; 
 205 207; 206 75; 207 25; 209 15; 214 5; 
 215 5; 217 383; 218 85; 219 30; 221 23; 
 222 5; 223 5; 227 4; 229 15; 230 47; 
 231 14; 232 5; 233 5; 235 4; 237 4; 
 239 4; 243 37; 244 14; 245 11; 247 7; 
 265 18; 266 5; 267 5; 271 25; 274 4; 
 277 4; 278 7; 282 4; 284 4; 289 4; 
 290 7; 291 18; 292 10; 293 36; 294 8; 
 295 7; 297 40; 298 8; 299 5; 303 4; 
 304 5; 305 126; 306 43; 307 10; 308 4; 
 309 4; 317 10; 318 56; 319 51; 320 25; 
 321 7; 327 10; 331 14; 332 10; 335 4; 
 339 4; 341 4; 343 15; 344 10; 345 8; 
 347 4; 361 60; 362 14; 363 8; 367 4; 
 368 4; 379 4; 395 5; 401 4; 405 5; 
 417 7; 419 4; 433 53; 434 19; 435 19; 
 436 8; 449 4; 451 4; 464 4; 467 4; 
 507 5; 521 4; 523 8; 535 4; 539 4; 
 568 4; 

Name: M000870_A295011-101-xxx_NA_1011002,69_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 1011002,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A295011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A295011-101-xxx_
Synon: MST SEL MASS: 221|281|355|429|503
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c219cb6d-0b7a-4346-8b2d-813275d7805e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2613
Num Peaks: 88
 72 5; 85 5; 87 29; 88 5; 96 10; 
 103 15; 117 29; 131 69; 132 5; 133 69; 
 134 5; 145 49; 150 5; 191 44; 192 10; 
 193 29; 205 54; 206 20; 207 461; 208 93; 
 209 49; 219 5; 221 1000; 222 230; 223 123; 
 224 15; 249 10; 250 5; 251 10; 265 54; 
 266 15; 267 132; 268 25; 269 15; 279 39; 
 280 20; 281 593; 282 176; 283 103; 284 15; 
 295 186; 296 54; 297 34; 298 5; 325 44; 
 326 20; 327 64; 328 20; 329 15; 339 25; 
 340 15; 341 172; 342 54; 343 34; 353 5; 
 354 29; 355 588; 356 235; 357 147; 358 34; 
 359 5; 369 69; 370 20; 371 15; 399 20; 
 400 5; 401 54; 402 15; 403 10; 413 5; 
 415 44; 416 15; 417 5; 428 29; 429 343; 
 430 162; 431 103; 432 29; 433 5; 461 10; 
 475 10; 502 15; 503 108; 504 69; 505 39; 
 506 15; 577 10; 578 5; 

Name: M000000_A295012-101-xxx_NA_1005867,81_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1005867,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A295012-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A295012-101-xxx_
Synon: MST SEL MASS: 361|243|217|271|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b7dcbd7a-728d-42e5-9f94-249a866fe243.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2614
Num Peaks: 39
 79 78; 89 78; 103 1000; 104 78; 117 233; 
 127 116; 129 349; 131 116; 133 194; 143 78; 
 157 78; 161 39; 169 271; 171 78; 172 194; 
 187 116; 188 78; 189 155; 191 155; 193 39; 
 203 78; 205 39; 217 729; 218 155; 219 78; 
 220 39; 229 78; 231 78; 243 194; 244 39; 
 245 39; 271 233; 272 39; 306 155; 319 78; 
 331 78; 361 961; 362 271; 363 116; 

Name: M000000_A295013-101-xxx_NA_1006268,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1006268,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A295013-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A295013-101-xxx_
Synon: MST SEL MASS: 204|191|433|305|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b0ea0f47-1bb7-4e06-a16c-38c031d18443.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2615
Num Peaks: 42
 89 10; 97 10; 103 60; 104 10; 115 10; 
 117 30; 119 20; 129 80; 131 20; 133 20; 
 142 10; 143 20; 145 10; 157 10; 161 10; 
 168 10; 175 10; 189 20; 191 40; 192 10; 
 204 1000; 205 178; 206 108; 217 208; 218 20; 
 219 20; 221 20; 230 20; 231 10; 244 10; 
 259 40; 271 10; 297 30; 305 30; 307 10; 
 331 10; 333 10; 349 10; 361 10; 362 10; 
 373 10; 464 10; 

Name: M000873_A295014-101-xxx_NA_1019279,62_TRUE_MDN35_FAME_Eriodictyol (5TMS)
Synon: MST N: Eriodictyol (5TMS)
Synon: RI: 1019279,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A295014-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A295014-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000873_2S_correct
Synon: METB N: 2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-chroman-4-one
Synon: METB N: 5,7,3',4'-tetrahydroxyflavon
Synon: METB N: Eriodictyol
Synon: METB KEGG: C05631
Synon: METB InChI: InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2
Synon: METB InChIKey: SBHXYTNGIZCORC-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c6009617-8113-419d-a3f5-127fefb203c4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C30H52O6Si5
MW: 649,158
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2616
Num Peaks: 522
 70 86; 71 90; 72 304; 76 233; 77 452; 
 79 107; 81 13; 82 12; 83 140; 84 32; 
 85 94; 86 29; 87 84; 88 46; 89 178; 
 90 34; 91 208; 92 37; 93 61; 94 19; 
 95 44; 96 13; 97 72; 98 19; 99 160; 
 100 28; 101 55; 102 54; 103 226; 104 54; 
 105 207; 106 25; 107 63; 108 13; 109 61; 
 110 23; 111 33; 112 10; 113 37; 114 17; 
 115 327; 116 64; 117 294; 118 51; 119 226; 
 120 38; 121 77; 122 19; 123 37; 124 15; 
 125 25; 126 19; 128 107; 129 153; 130 35; 
 131 393; 132 75; 133 1000; 134 146; 135 308; 
 136 53; 137 91; 138 26; 139 39; 140 9; 
 141 91; 142 26; 143 112; 144 25; 145 136; 
 146 43; 150 71; 151 94; 152 37; 153 54; 
 154 18; 155 48; 156 15; 157 58; 158 16; 
 159 76; 160 58; 161 145; 162 54; 163 209; 
 164 57; 165 131; 166 42; 167 49; 168 19; 
 169 38; 170 14; 171 51; 172 19; 173 77; 
 174 33; 175 143; 176 58; 177 169; 178 69; 
 179 626; 180 109; 181 91; 182 24; 183 51; 
 184 18; 185 46; 186 29; 187 58; 188 31; 
 189 142; 190 105; 191 801; 192 191; 193 418; 
 194 84; 195 103; 196 30; 197 32; 198 16; 
 199 28; 200 17; 201 53; 202 59; 203 231; 
 204 70; 205 141; 206 45; 207 324; 208 77; 
 209 107; 210 37; 211 40; 212 17; 213 23; 
 214 14; 215 55; 216 58; 217 118; 218 51; 
 219 551; 220 114; 221 138; 222 48; 223 137; 
 224 43; 225 74; 226 24; 227 27; 228 19; 
 229 39; 230 18; 231 50; 232 26; 233 131; 
 234 49; 235 217; 236 68; 237 106; 238 38; 
 239 65; 240 33; 241 38; 242 16; 243 28; 
 244 14; 245 27; 246 23; 247 74; 248 33; 
 249 120; 250 48; 251 126; 252 50; 253 138; 
 254 46; 255 48; 256 19; 257 21; 258 13; 
 259 28; 260 19; 261 50; 262 25; 263 88; 
 264 51; 265 163; 266 76; 267 248; 268 78; 
 269 54; 270 20; 271 21; 272 14; 273 32; 
 274 20; 275 41; 276 22; 277 84; 278 58; 
 279 125; 280 60; 281 176; 282 56; 283 64; 
 284 25; 285 23; 286 14; 287 19; 288 15; 
 289 63; 290 36; 291 131; 292 94; 293 95; 
 294 40; 295 53; 296 26; 297 137; 298 48; 
 299 35; 300 17; 301 19; 302 13; 303 30; 
 304 24; 305 76; 306 44; 307 319; 308 104; 
 309 94; 310 81; 311 79; 312 31; 313 30; 
 314 16; 315 17; 316 14; 317 25; 318 16; 
 319 30; 320 24; 321 101; 322 50; 323 71; 
 324 50; 325 87; 326 40; 327 144; 328 57; 
 329 38; 330 19; 331 18; 332 16; 333 19; 
 334 16; 335 72; 336 43; 337 136; 338 69; 
 339 124; 340 59; 341 73; 342 43; 343 32; 
 344 20; 345 16; 346 15; 347 18; 348 16; 
 349 26; 350 21; 351 76; 352 52; 353 246; 
 354 123; 355 141; 356 55; 357 43; 358 19; 
 359 16; 360 11; 361 15; 362 15; 363 26; 
 364 22; 365 70; 366 40; 367 106; 368 64; 
 369 254; 370 101; 371 58; 372 20; 373 15; 
 374 10; 375 13; 376 12; 377 18; 378 18; 
 379 43; 380 33; 381 69; 382 38; 383 61; 
 384 27; 385 21; 386 9; 387 9; 388 9; 
 389 9; 390 10; 391 14; 392 15; 393 21; 
 394 30; 395 124; 396 62; 397 53; 398 25; 
 399 46; 400 21; 401 18; 402 10; 403 10; 
 404 7; 405 10; 406 10; 407 14; 408 12; 
 409 18; 410 15; 411 27; 412 21; 413 25; 
 414 15; 415 17; 416 11; 417 11; 418 11; 
 419 9; 420 9; 421 12; 422 13; 423 18; 
 424 15; 425 25; 426 23; 427 37; 428 27; 
 429 31; 430 21; 431 23; 432 14; 433 12; 
 434 9; 435 11; 436 13; 437 18; 438 18; 
 439 25; 440 24; 441 33; 442 33; 443 44; 
 444 31; 445 21; 446 14; 447 10; 448 10; 
 449 9; 450 9; 451 12; 452 13; 453 22; 
 454 26; 455 72; 456 54; 457 47; 458 29; 
 459 25; 460 17; 461 11; 462 9; 463 10; 
 464 8; 465 9; 466 11; 467 14; 468 16; 
 469 30; 470 31; 471 61; 472 38; 473 31; 
 474 19; 475 13; 476 9; 477 8; 478 9; 
 479 10; 480 10; 481 12; 482 12; 483 15; 
 484 14; 485 16; 486 16; 487 17; 488 13; 
 489 13; 490 8; 491 8; 492 6; 493 7; 
 494 9; 495 9; 496 11; 497 15; 498 16; 
 499 16; 500 15; 501 16; 502 14; 503 16; 
 504 15; 505 12; 506 11; 507 7; 508 8; 
 509 9; 510 10; 511 12; 512 14; 513 19; 
 514 19; 515 25; 516 23; 517 26; 518 29; 
 519 47; 520 35; 521 24; 522 15; 523 11; 
 524 9; 525 9; 526 10; 527 19; 528 23; 
 529 34; 530 52; 531 97; 532 209; 533 158; 
 534 87; 535 40; 536 19; 537 11; 538 9; 
 539 11; 540 12; 541 17; 542 27; 543 68; 
 544 133; 545 348; 546 241; 547 167; 548 89; 
 549 45; 550 19; 551 9; 552 6; 553 7; 
 554 6; 555 7; 556 10; 557 22; 558 46; 
 559 99; 560 78; 561 52; 562 29; 563 15; 
 564 10; 565 7; 566 5; 567 6; 568 4; 
 569 6; 570 4; 571 5; 572 6; 573 8; 
 574 11; 575 21; 576 17; 577 12; 578 7; 
 579 7; 580 5; 581 7; 582 4; 583 6; 
 584 6; 585 7; 586 7; 587 7; 588 8; 
 589 7; 590 7; 591 9; 592 11; 593 8; 
 594 8; 595 8; 596 8; 597 9; 598 9; 
 599 7; 600 11; 

Name: M001187_A295015-101-xxx_NA_1011072,5_PRED_MDN35_FAME_Pregnane-3,20-dione, 5alpha-allo- (2MEOX) BP
Synon: MST N: Pregnane-3,20-dione, 5alpha-allo- (2MEOX) BP
Synon: RI: 1011072,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A295015-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A295015-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001187_NA_correct
Synon: METB N: 3,20-allopregnanedione
Synon: METB N: 3,20-dioxo-5alpha-pregnane
Synon: METB N: 5alpha-dihydroprogesterone
Synon: METB N: 5-alpha-dihydroprogesterone
Synon: METB N: 5alpha-pregnane-3,20-dione
Synon: METB N: Pregnane-3,20-dione, 5alpha-allo-
Synon: METB KEGG: C03681
Synon: METB InChI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1
Synon: METB InChIKey: XMRPGKVKISIQBV-BJMCWZGWSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/21fbd7c7-01df-4494-bde8-a235501b744d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H38N2O2
MW: 374,561
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2617
Num Peaks: 266
 70 526; 71 59; 72 30; 76 7; 77 334; 
 78 85; 79 620; 80 196; 81 335; 82 184; 
 83 69; 84 57; 85 21; 86 27; 87 553; 
 88 36; 89 17; 90 6; 91 460; 92 89; 
 93 324; 94 166; 95 160; 96 101; 97 29; 
 98 59; 99 40; 100 1000; 101 63; 102 10; 
 103 38; 104 27; 105 239; 106 102; 107 167; 
 108 100; 109 59; 110 41; 111 15; 112 53; 
 113 105; 114 53; 115 54; 116 24; 117 92; 
 118 42; 119 127; 120 104; 121 84; 122 66; 
 123 27; 124 27; 125 13; 126 105; 127 24; 
 128 37; 129 44; 130 28; 131 84; 132 46; 
 133 73; 134 72; 135 49; 136 32; 137 10; 
 138 32; 139 22; 140 24; 141 18; 142 15; 
 143 38; 144 25; 145 59; 146 37; 150 11; 
 151 7; 152 40; 153 30; 154 21; 155 15; 
 156 11; 157 30; 158 21; 159 34; 160 30; 
 161 23; 162 14; 163 8; 164 10; 165 7; 
 166 12; 167 6; 168 7; 169 11; 170 8; 
 171 21; 172 18; 173 31; 174 20; 175 13; 
 176 15; 177 5; 178 8; 179 3; 180 5; 
 181 5; 182 3; 183 10; 184 7; 185 13; 
 186 12; 187 21; 188 12; 189 6; 190 7; 
 191 6; 192 12; 193 17; 194 7; 195 5; 
 196 3; 197 8; 198 7; 199 11; 200 9; 
 201 6; 202 7; 203 3; 204 4; 205 1; 
 206 4; 207 15; 208 8; 209 6; 210 3; 
 211 5; 212 6; 213 7; 214 7; 215 4; 
 216 4; 217 1; 218 2; 219 0; 220 2; 
 221 5; 222 2; 223 3; 224 3; 225 3; 
 226 5; 227 6; 228 9; 229 4; 230 5; 
 231 1; 232 2; 233 1; 234 1; 235 0; 
 236 0; 237 1; 238 3; 239 5; 240 4; 
 241 2; 242 4; 243 2; 244 25; 245 9; 
 246 5; 247 1; 248 1; 249 0; 251 0; 
 252 1; 253 2; 254 4; 255 4; 256 6; 
 257 2; 258 8; 259 6; 260 15; 261 7; 
 262 10; 263 2; 264 0; 265 0; 266 1; 
 267 1; 268 1; 269 1; 270 7; 271 3; 
 272 6; 273 2; 274 12; 275 118; 276 26; 
 277 4; 278 1; 279 1; 280 1; 281 3; 
 282 1; 283 2; 284 1; 285 0; 286 12; 
 287 6; 288 152; 289 37; 290 4; 291 0; 
 294 2; 295 2; 296 3; 297 3; 298 1; 
 299 1; 300 11; 301 7; 302 3; 303 0; 
 308 0; 309 0; 311 3; 312 3; 313 4; 
 314 1; 315 1; 319 1; 320 0; 322 0; 
 323 0; 324 0; 325 0; 326 8; 327 7; 
 328 6; 329 2; 330 0; 339 0; 341 3; 
 342 6; 343 198; 344 74; 345 14; 346 1; 
 351 0; 352 0; 355 0; 359 8; 360 2; 
 361 0; 373 1; 374 11; 375 4; 376 1; 
 381 0; 383 0; 456 0; 463 0; 486 0; 
 559 0; 

Name: M000000_A295017-101-xxx_NA_1009211_PRED_MDN35_FAME_D295341
Synon: MST N: D295341
Synon: RI: 1009211
Synon: RI MDN35 FAME: PRED
Synon: MST: A295017-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A295017-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dec32423-bbb6-487f-ba20-f96424515392.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2618
Num Peaks: 101
 71 1; 72 8; 76 4; 77 2; 78 8; 
 82 3; 83 1; 86 3; 89 44; 90 65; 
 91 4; 96 3; 99 2; 100 8; 101 20; 
 102 5; 103 17; 105 23; 106 1; 114 7; 
 116 4; 117 64; 118 11; 119 4; 127 1; 
 129 61; 130 9; 131 16; 132 2; 133 21; 
 135 4; 139 1; 142 2; 143 6; 144 7; 
 145 1000; 146 92; 157 23; 158 6; 159 2; 
 160 165; 161 20; 162 14; 163 14; 167 1; 
 173 1; 175 30; 176 4; 189 5; 190 3; 
 191 4; 203 2; 204 17; 205 2; 206 1; 
 207 9; 216 4; 217 55; 218 9; 219 27; 
 220 2; 229 2; 230 1; 231 3; 233 3; 
 234 2; 235 31; 236 2; 242 1; 274 2; 
 275 1; 277 180; 278 35; 279 7; 291 3; 
 301 1; 307 5; 309 1; 310 1; 317 1; 
 319 2; 320 1; 327 1; 328 1; 347 12; 
 348 3; 364 2; 390 1; 391 76; 392 21; 
 393 4; 408 1; 411 1; 417 1; 491 1; 
 509 1; 514 1; 541 1; 553 2; 556 1; 
 580 1; 

Name: M000000_A296001-101-xxx_NA_1006621,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1006621,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A296001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A296001-101-xxx_
Synon: MST SEL MASS: 204|357|239|217|91
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/475a4712-2c63-47d6-b7a9-116010a441a6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2620
Num Peaks: 38
 77 98; 79 69; 89 48; 91 83; 93 48; 
 103 135; 105 94; 117 65; 119 26; 129 115; 
 130 19; 131 30; 133 60; 137 100; 139 17; 
 143 26; 157 14; 159 57; 169 24; 189 46; 
 191 56; 204 1000; 205 188; 206 84; 207 54; 
 217 201; 218 53; 219 20; 231 10; 239 73; 
 240 15; 243 17; 257 14; 305 15; 319 8; 
 357 61; 358 14; 361 22; 

Name: M000000_A296003-101-xxx_NA_1008718,31_PRED_MDN35_FAME_NA296003 (classified unknown)
Synon: MST N: NA296003 (classified unknown)
Synon: RI: 1008718,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A296003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A296003-101-xxx_
Synon: MST SEL MASS: 249|255|345|372|266
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a7fa02f6-6ac8-4a7d-ad10-981c04373e3e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2621
Num Peaks: 41
 76 67; 77 83; 91 99; 131 185; 133 234; 
 166 47; 167 214; 168 67; 189 47; 191 323; 
 192 106; 207 129; 218 103; 221 127; 222 51; 
 230 79; 236 315; 239 258; 240 75; 249 908; 
 250 155; 251 139; 253 31; 255 857; 256 206; 
 257 186; 258 43; 265 39; 266 163; 279 27; 
 283 91; 284 31; 285 27; 327 27; 329 43; 
 334 47; 339 75; 345 1000; 346 338; 347 162; 
 372 75; 

Name: M000000_A296004-101-xxx_NA_1008618,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1008618,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A296004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A296004-101-xxx_
Synon: MST SEL MASS: 556|541|279|526|249
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c026af65-722b-4eff-8377-6b94cc83a2fb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2622
Num Peaks: 287
 72 216; 76 181; 77 438; 78 116; 83 57; 
 86 46; 87 25; 88 78; 89 424; 90 45; 
 91 225; 92 91; 93 55; 94 23; 101 242; 
 102 111; 104 55; 105 182; 106 46; 113 368; 
 114 33; 115 189; 117 246; 118 82; 119 275; 
 125 12; 128 35; 129 196; 130 74; 131 140; 
 132 136; 133 237; 134 50; 135 167; 136 38; 
 137 91; 142 44; 143 94; 144 33; 145 69; 
 151 32; 154 30; 156 33; 158 35; 159 54; 
 160 70; 161 149; 162 35; 163 159; 165 37; 
 166 14; 168 16; 170 23; 171 404; 172 119; 
 173 106; 175 380; 176 109; 177 134; 178 84; 
 179 104; 181 13; 186 10; 187 112; 188 25; 
 189 68; 190 112; 191 137; 193 94; 194 36; 
 195 67; 196 28; 200 21; 203 131; 204 137; 
 205 168; 206 152; 207 133; 210 25; 211 16; 
 212 41; 214 15; 215 52; 216 42; 217 108; 
 218 246; 219 192; 220 199; 221 166; 222 264; 
 223 126; 224 26; 226 8; 228 8; 233 140; 
 234 135; 235 136; 237 63; 238 27; 239 78; 
 240 50; 241 8; 242 8; 245 444; 246 119; 
 247 113; 248 124; 249 651; 250 187; 251 166; 
 252 164; 253 42; 254 19; 258 14; 259 26; 
 260 16; 261 55; 262 32; 263 95; 264 51; 
 266 175; 267 44; 268 47; 269 15; 271 22; 
 272 7; 274 19; 275 109; 276 72; 277 41; 
 278 31; 279 1000; 280 241; 281 208; 282 27; 
 283 32; 287 14; 290 22; 291 51; 292 25; 
 293 22; 294 54; 297 24; 299 21; 301 21; 
 302 22; 304 10; 305 27; 306 24; 307 53; 
 309 20; 310 10; 313 7; 314 13; 315 27; 
 316 26; 317 48; 318 9; 319 47; 321 65; 
 322 48; 323 70; 324 56; 325 31; 326 21; 
 327 7; 330 27; 333 24; 334 9; 335 23; 
 336 15; 339 48; 341 47; 344 7; 345 14; 
 346 27; 347 61; 348 29; 349 16; 351 25; 
 353 173; 354 54; 357 60; 359 14; 360 14; 
 364 27; 365 23; 366 35; 367 16; 368 15; 
 369 45; 374 20; 378 14; 379 24; 382 35; 
 383 40; 384 27; 385 27; 393 8; 396 26; 
 397 36; 398 28; 399 27; 401 7; 402 14; 
 405 7; 407 40; 408 27; 409 29; 410 29; 
 411 9; 412 8; 416 27; 417 7; 418 14; 
 419 20; 420 28; 424 34; 425 23; 426 34; 
 428 14; 432 27; 433 14; 434 20; 435 20; 
 436 14; 441 34; 444 7; 450 27; 453 23; 
 454 15; 458 20; 460 13; 461 33; 462 47; 
 465 7; 468 38; 469 9; 470 27; 471 33; 
 472 13; 475 40; 476 40; 479 27; 481 21; 
 483 8; 486 20; 487 26; 491 20; 492 40; 
 493 13; 496 13; 499 13; 500 33; 512 20; 
 513 20; 514 33; 522 40; 523 27; 524 34; 
 526 202; 527 127; 528 77; 529 43; 530 29; 
 533 15; 535 15; 537 15; 538 14; 539 15; 
 540 48; 541 116; 542 74; 543 62; 546 20; 
 547 21; 549 8; 550 21; 551 21; 554 25; 
 555 108; 556 741; 557 386; 558 153; 559 54; 
 560 33; 561 15; 

Name: M000796_A296005-101-xxx_NA_1013337,5_TRUE_MDN35_FAME_Taxifolin (5TMS)
Synon: MST N: Taxifolin (5TMS)
Synon: RI: 1013337,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A296005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A296005-101-xxx_
Synon: MST SEL MASS: 368|179|664|649|249
Synon: METB: M000796_(2R-trans)-_preferred
Synon: METB N: (-)-Epicatechin
Synon: METB N: (-)-Epicatechol
Synon: METB N: (+)-Dihydroquercetin
Synon: METB N: (+)-taxifolin
Synon: METB N: (+-)-Taxifolin
Synon: METB N: (2R,3R)-(-)-Epicatechin
Synon: METB N: (2R,3R)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one
Synon: METB N: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Synon: METB N: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one
Synon: METB N: (2R,3R)-3,3',4',5,7-Pentahydroxyflavanone
Synon: METB N: (2R,3R)-dihydroquercetin
Synon: METB N: (2R-trans)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4-benzopyrone
Synon: METB N: (2S,3R)-2-(3,4-Dihydroxy-phenyl)-3,5,7-trihydroxy-chroman-4-one
Synon: METB N: 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-
Synon: METB N: Dihydroquercetin
Synon: METB N: Flavone, 2,3-dihydro-3,3',4',5,7-pentahydroxy-, (2R,3R)-(+)-
Synon: METB N: L-Epicatechin
Synon: METB N: Taxifolin
Synon: METB N: trans-Dihydroquercetin
Synon: METB CAS: 480-18-2
Synon: METB KEGG: C01617
Synon: METB InChI: InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15?/m0/s1
Synon: METB InChIKey: CXQWRCVTCMQVQX-MLCCFXAWSA-N
Synon: METB CLASS: Flavonoid
Synon: METB: M000796_NA_rare
Synon: METB N: (-)-Epicatechin
Synon: METB N: (-)-Epicatechol
Synon: METB N: (+)-Dihydroquercetin
Synon: METB N: (+)-taxifolin
Synon: METB N: (+-)-Taxifolin
Synon: METB N: (2R,3R)-(-)-Epicatechin
Synon: METB N: (2R,3R)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one
Synon: METB N: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Synon: METB N: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one
Synon: METB N: (2R,3R)-3,3',4',5,7-Pentahydroxyflavanone
Synon: METB N: (2R,3R)-dihydroquercetin
Synon: METB N: (2R-trans)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4-benzopyrone
Synon: METB N: (2S,3R)-2-(3,4-Dihydroxy-phenyl)-3,5,7-trihydroxy-chroman-4-one
Synon: METB N: 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-
Synon: METB N: Dihydroquercetin
Synon: METB N: Flavone, 2,3-dihydro-3,3',4',5,7-pentahydroxy-, (2R,3R)-(+)-
Synon: METB N: L-Epicatechin
Synon: METB N: Taxifolin
Synon: METB N: trans-Dihydroquercetin
Synon: METB KEGG: C01617
Synon: METB InChI: InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1
Synon: METB InChIKey: CXQWRCVTCMQVQX-LSDHHAIUSA-N
Synon: METB CLASS: Flavonoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a80f7441-314e-4832-b45c-b1163a989b8b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C30H52O7Si5
MW: 665,158
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2623
Num Peaks: 517
 70 11; 71 11; 72 38; 76 33; 77 52; 
 78 9; 79 13; 80 1; 81 4; 82 6; 
 83 15; 84 4; 85 12; 86 4; 87 12; 
 88 7; 89 25; 90 8; 91 39; 92 11; 
 93 13; 94 2; 95 9; 96 5; 97 9; 
 98 3; 99 33; 100 4; 101 10; 102 8; 
 103 47; 104 11; 105 40; 106 5; 107 10; 
 108 2; 109 9; 110 3; 111 7; 112 2; 
 113 5; 114 2; 115 40; 116 9; 117 53; 
 118 9; 119 37; 120 7; 121 11; 122 3; 
 123 8; 124 3; 125 8; 126 3; 127 8; 
 128 12; 129 27; 130 5; 131 63; 132 10; 
 133 170; 134 22; 135 44; 136 8; 137 12; 
 138 3; 139 4; 140 2; 141 8; 142 2; 
 143 12; 144 3; 145 13; 146 4; 150 11; 
 151 20; 152 6; 153 6; 154 2; 155 5; 
 156 1; 157 9; 158 2; 159 7; 160 7; 
 161 16; 162 6; 163 23; 164 8; 165 19; 
 166 15; 167 11; 168 3; 169 5; 170 2; 
 171 7; 172 2; 173 8; 174 4; 175 12; 
 176 7; 177 22; 178 22; 179 333; 180 51; 
 181 24; 182 5; 183 7; 184 2; 185 4; 
 186 2; 187 5; 188 2; 189 13; 190 8; 
 191 199; 192 38; 193 68; 194 24; 195 17; 
 196 6; 197 6; 198 2; 199 2; 200 1; 
 201 3; 202 3; 203 11; 204 6; 205 22; 
 206 23; 207 44; 208 10; 209 19; 210 7; 
 211 7; 212 2; 213 3; 214 1; 215 3; 
 216 2; 217 6; 218 3; 219 10; 220 5; 
 221 14; 222 12; 223 23; 224 8; 225 18; 
 226 5; 227 4; 228 2; 229 3; 230 2; 
 231 3; 232 2; 233 10; 234 5; 235 20; 
 236 8; 237 14; 238 7; 239 31; 240 11; 
 241 7; 242 2; 243 3; 244 1; 245 3; 
 246 2; 247 10; 248 5; 249 130; 250 37; 
 251 36; 252 11; 253 13; 254 6; 255 4; 
 256 2; 257 2; 258 2; 259 3; 260 2; 
 261 4; 262 2; 263 10; 264 6; 265 79; 
 266 23; 267 134; 268 53; 269 21; 270 7; 
 271 3; 272 1; 273 2; 274 1; 275 2; 
 276 1; 277 5; 278 4; 279 14; 280 55; 
 281 62; 282 19; 283 13; 284 4; 285 3; 
 286 1; 287 2; 288 1; 289 2; 290 1; 
 291 6; 292 4; 293 8; 294 11; 295 48; 
 296 82; 297 41; 298 12; 299 5; 300 2; 
 301 2; 302 1; 303 2; 304 2; 305 3; 
 306 2; 307 9; 308 4; 309 6; 310 3; 
 311 5; 312 2; 313 3; 314 2; 315 2; 
 316 1; 317 2; 318 2; 319 2; 320 1; 
 321 4; 322 3; 323 7; 324 4; 325 6; 
 326 3; 327 3; 328 2; 329 2; 330 1; 
 331 2; 332 2; 333 2; 334 1; 335 2; 
 336 2; 337 7; 338 5; 339 8; 340 5; 
 341 4; 342 3; 343 2; 344 1; 345 1; 
 346 1; 347 1; 348 1; 349 1; 350 1; 
 351 2; 352 3; 353 19; 354 11; 355 27; 
 356 11; 357 6; 358 2; 359 1; 360 1; 
 361 1; 362 1; 363 1; 364 2; 365 3; 
 366 9; 367 65; 368 1000; 369 637; 370 272; 
 371 92; 372 22; 373 6; 374 2; 375 1; 
 376 1; 377 1; 378 1; 379 2; 380 2; 
 381 3; 382 4; 383 3; 384 1; 385 1; 
 386 1; 387 0; 388 0; 389 0; 390 1; 
 391 1; 392 1; 393 1; 394 2; 395 9; 
 396 4; 397 5; 398 3; 399 5; 400 2; 
 401 1; 402 0; 403 0; 405 0; 406 0; 
 407 0; 408 0; 409 1; 410 2; 411 7; 
 412 3; 413 3; 414 1; 415 3; 416 2; 
 417 1; 418 0; 419 0; 420 0; 421 1; 
 422 0; 423 0; 424 0; 425 1; 426 1; 
 427 2; 428 2; 429 3; 430 2; 431 3; 
 432 2; 433 1; 434 0; 436 0; 437 0; 
 438 0; 439 1; 440 1; 441 2; 442 2; 
 443 5; 444 3; 445 2; 446 1; 447 1; 
 448 0; 449 0; 450 0; 451 0; 452 0; 
 453 1; 454 1; 455 1; 456 1; 457 2; 
 458 2; 459 2; 460 1; 461 1; 462 0; 
 463 0; 464 0; 465 0; 466 0; 467 0; 
 468 1; 469 2; 470 2; 471 5; 472 3; 
 473 3; 474 1; 475 1; 476 0; 477 0; 
 478 0; 479 0; 480 0; 481 0; 482 0; 
 483 1; 484 1; 485 1; 486 1; 487 3; 
 488 2; 489 1; 490 1; 491 0; 492 0; 
 493 0; 494 0; 495 0; 496 0; 497 0; 
 498 0; 499 1; 500 1; 501 1; 502 1; 
 503 1; 504 1; 505 2; 506 1; 507 1; 
 508 1; 509 0; 510 0; 511 0; 512 0; 
 513 1; 514 1; 515 1; 516 1; 517 4; 
 518 4; 519 5; 520 4; 521 2; 522 1; 
 523 0; 524 0; 525 0; 526 0; 527 0; 
 528 1; 529 1; 530 2; 531 3; 532 2; 
 533 2; 534 2; 535 1; 536 1; 537 0; 
 538 0; 539 0; 540 0; 541 0; 542 1; 
 543 2; 544 2; 545 3; 546 4; 547 4; 
 548 3; 549 1; 550 1; 551 0; 552 0; 
 553 0; 554 0; 555 0; 556 1; 557 2; 
 558 3; 559 8; 560 8; 561 9; 562 7; 
 563 4; 564 2; 565 1; 566 0; 567 0; 
 568 0; 569 0; 570 0; 571 0; 572 0; 
 573 1; 574 4; 575 4; 576 3; 577 2; 
 578 1; 579 0; 580 0; 581 0; 584 0; 
 585 0; 586 0; 589 0; 590 0; 591 1; 
 592 1; 593 1; 594 1; 595 1; 596 1; 
 597 0; 598 0; 

Name: M000000_A296006-101-xxx_NA_1009818,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1009818,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A296006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A296006-101-xxx_
Synon: MST SEL MASS: 354|361|450|339|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a5d1c735-bf66-42ac-9ae1-eb7daae9f8e0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2624
Num Peaks: 37
 77 137; 79 457; 103 589; 116 137; 117 137; 
 129 543; 131 183; 133 274; 155 91; 169 320; 
 189 137; 191 274; 204 320; 205 228; 206 91; 
 207 137; 217 1000; 218 228; 219 137; 221 91; 
 231 91; 243 274; 271 274; 272 46; 281 91; 
 282 91; 319 91; 331 137; 339 137; 354 1000; 
 355 274; 356 91; 361 635; 362 228; 363 91; 
 450 228; 451 91; 

Name: M001126_A296007-101-xxx_NA_1064479,75_TRUE_MDN35_FAME_Androst-4-en-3,17-dione, 11beta-hydroxy- (2MEOX) (1TMS) MP
Synon: MST N: Androst-4-en-3,17-dione, 11beta-hydroxy- (2MEOX) (1TMS) MP
Synon: RI: 1064479,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A296007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A296007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001126_NA_correct
Synon: METB N: 11beta-Hydroxy-4-androstene-3,17-dione
Synon: METB N: 11beta-hydroxyandrost-4-ene-3,17-dione
Synon: METB N: 4-Androsten-11beta-ol-3,17-dione
Synon: METB N: Androst-4-en-3,17-dione, 11beta-hydroxy-
Synon: METB N: Androst-4-ene-3,17-dione-11beta-ol
Synon: METB CAS: 382-44-5
Synon: METB KEGG: C01780
Synon: METB InChI: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1
Synon: METB InChIKey: WSCUHXPGYUMQEX-KCZNZURUSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4aa065e4-cad7-4ea6-a0ec-d113d566356f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H40N2O3Si
MW: 432,672
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2625
Num Peaks: 349
 70 88; 71 65; 72 81; 76 110; 77 683; 
 78 255; 79 762; 80 246; 81 218; 82 120; 
 83 55; 84 52; 85 53; 86 26; 87 29; 
 88 15; 89 182; 90 55; 91 1000; 92 249; 
 93 440; 94 324; 95 159; 96 136; 97 48; 
 98 50; 99 37; 100 23; 101 63; 102 49; 
 103 280; 104 228; 105 469; 106 247; 107 167; 
 108 241; 109 168; 110 151; 111 56; 112 42; 
 113 37; 114 24; 115 267; 116 192; 117 415; 
 118 313; 119 260; 120 331; 121 134; 122 146; 
 123 60; 124 94; 125 643; 126 215; 127 121; 
 128 203; 129 355; 130 261; 131 304; 132 264; 
 133 161; 134 233; 135 114; 136 89; 137 86; 
 138 131; 139 142; 140 90; 141 118; 142 114; 
 143 274; 144 275; 145 198; 146 215; 150 145; 
 151 291; 152 355; 153 139; 154 77; 155 110; 
 156 144; 157 152; 158 216; 159 110; 160 204; 
 161 66; 162 62; 163 40; 164 66; 165 83; 
 166 92; 167 76; 168 94; 169 91; 170 140; 
 171 86; 172 163; 173 62; 174 58; 175 24; 
 176 187; 177 57; 178 68; 179 57; 180 55; 
 181 68; 182 230; 183 98; 184 89; 185 56; 
 186 61; 187 27; 188 40; 189 33; 190 97; 
 191 287; 192 108; 193 75; 194 61; 195 68; 
 196 74; 197 49; 198 121; 199 35; 200 33; 
 201 18; 202 38; 203 23; 204 82; 205 38; 
 206 40; 207 56; 208 62; 209 59; 210 73; 
 211 40; 212 38; 213 43; 214 20; 215 16; 
 216 26; 217 55; 218 33; 219 31; 220 39; 
 221 73; 222 67; 223 54; 224 62; 225 35; 
 226 46; 227 18; 228 14; 229 9; 230 20; 
 231 28; 232 28; 233 42; 234 47; 235 33; 
 236 48; 237 39; 238 49; 239 31; 240 45; 
 241 17; 242 14; 243 7; 244 8; 245 13; 
 246 25; 247 38; 248 37; 249 31; 250 30; 
 251 38; 252 35; 253 25; 254 26; 255 13; 
 256 18; 257 11; 258 8; 259 5; 260 13; 
 261 10; 262 34; 263 37; 264 64; 265 82; 
 266 41; 267 20; 268 15; 269 15; 270 15; 
 271 7; 272 6; 273 4; 274 3; 275 3; 
 276 3; 277 6; 278 8; 279 116; 280 123; 
 281 77; 282 26; 283 20; 284 22; 285 21; 
 286 8; 287 3; 288 2; 289 2; 290 1; 
 291 1; 292 13; 293 5; 294 15; 295 35; 
 296 62; 297 32; 298 10; 299 7; 300 5; 
 301 5; 302 3; 303 2; 304 1; 305 1; 
 306 1; 307 1; 308 1; 309 5; 310 16; 
 311 313; 312 112; 313 27; 314 15; 315 106; 
 316 33; 317 7; 318 2; 319 1; 320 1; 
 321 0; 322 0; 323 1; 324 1; 325 2; 
 326 3; 327 80; 328 25; 329 30; 330 9; 
 331 3; 332 2; 333 1; 334 1; 335 1; 
 336 1; 337 1; 338 2; 339 2; 340 2; 
 341 5; 342 91; 343 29; 344 6; 345 1; 
 346 1; 347 1; 348 0; 349 0; 350 0; 
 352 1; 353 2; 354 5; 355 8; 356 3; 
 357 1; 358 0; 362 0; 363 0; 364 0; 
 365 0; 366 0; 367 1; 368 1; 369 6; 
 370 7; 371 9; 372 4; 373 1; 374 0; 
 375 0; 379 0; 380 0; 381 0; 382 0; 
 383 0; 384 1; 385 4; 386 8; 387 6; 
 388 2; 389 1; 390 0; 391 0; 392 0; 
 393 0; 394 0; 398 0; 399 1; 400 7; 
 401 56; 402 35; 403 13; 404 4; 405 1; 
 406 0; 407 0; 408 0; 409 0; 410 0; 
 414 0; 415 1; 416 2; 417 25; 418 13; 
 419 4; 420 1; 422 0; 423 0; 424 0; 
 426 0; 428 0; 429 0; 430 0; 431 7; 
 432 139; 433 66; 434 19; 435 4; 436 0; 
 443 0; 460 0; 462 0; 522 0; 

Name: M000000_A297001-101-xxx_NA_1011502,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1011502,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A297001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A297001-101-xxx_
Synon: MST SEL MASS: 130|157|448|433|292
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8bd1add5-004a-43f0-ba7c-41b02065428c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2629
Num Peaks: 30
 76 16; 77 52; 84 47; 100 17; 102 19; 
 103 66; 116 18; 117 39; 128 25; 130 1000; 
 131 186; 132 15; 133 21; 157 725; 158 87; 
 174 28; 191 15; 200 21; 202 20; 217 34; 
 218 9; 221 23; 241 10; 274 18; 292 40; 
 295 13; 433 43; 434 12; 448 39; 449 12; 

Name: M001126_A297003-101-xxx_NA_1071757,62_TRUE_MDN35_FAME_Androst-4-en-3,17-dione, 11beta-hydroxy- (2MEOX) (1TMS) BP
Synon: MST N: Androst-4-en-3,17-dione, 11beta-hydroxy- (2MEOX) (1TMS) BP
Synon: RI: 1071757,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A297003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A297003-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001126_NA_correct
Synon: METB N: 11beta-Hydroxy-4-androstene-3,17-dione
Synon: METB N: 11beta-hydroxyandrost-4-ene-3,17-dione
Synon: METB N: 4-Androsten-11beta-ol-3,17-dione
Synon: METB N: Androst-4-en-3,17-dione, 11beta-hydroxy-
Synon: METB N: Androst-4-ene-3,17-dione-11beta-ol
Synon: METB CAS: 382-44-5
Synon: METB KEGG: C01780
Synon: METB InChI: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1
Synon: METB InChIKey: WSCUHXPGYUMQEX-KCZNZURUSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0116af18-78d6-4f33-8e2d-11e98f0de267.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H40N2O3Si
MW: 432,672
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2630
Num Peaks: 361
 70 88; 71 69; 72 81; 76 97; 77 648; 
 78 207; 79 761; 80 246; 81 221; 82 140; 
 83 65; 84 56; 85 52; 86 28; 87 29; 
 88 18; 89 186; 90 57; 91 1000; 92 252; 
 93 427; 94 317; 95 158; 96 130; 97 51; 
 98 49; 99 36; 100 24; 101 59; 102 54; 
 103 273; 104 224; 105 456; 106 243; 107 170; 
 108 234; 109 175; 110 148; 111 57; 112 42; 
 113 39; 114 27; 115 269; 116 195; 117 406; 
 118 320; 119 267; 120 316; 121 135; 122 152; 
 123 67; 124 104; 125 651; 126 224; 127 128; 
 128 196; 129 361; 130 268; 131 314; 132 255; 
 133 181; 134 234; 135 119; 136 94; 137 99; 
 138 137; 139 152; 140 100; 141 127; 142 121; 
 143 271; 144 264; 145 191; 146 211; 150 138; 
 151 305; 152 351; 153 140; 154 82; 155 107; 
 156 145; 157 152; 158 215; 159 108; 160 209; 
 161 70; 162 71; 163 42; 164 67; 165 93; 
 166 102; 167 81; 168 101; 169 93; 170 134; 
 171 83; 172 145; 173 61; 174 61; 175 28; 
 176 188; 177 56; 178 73; 179 59; 180 57; 
 181 69; 182 240; 183 107; 184 87; 185 61; 
 186 67; 187 26; 188 40; 189 35; 190 106; 
 191 287; 192 114; 193 84; 194 67; 195 71; 
 196 81; 197 53; 198 121; 199 38; 200 36; 
 201 20; 202 36; 203 26; 204 92; 205 40; 
 206 42; 207 62; 208 66; 209 57; 210 74; 
 211 38; 212 40; 213 48; 214 21; 215 20; 
 216 28; 217 57; 218 36; 219 36; 220 40; 
 221 79; 222 69; 223 61; 224 69; 225 36; 
 226 45; 227 18; 228 16; 229 8; 230 21; 
 231 30; 232 28; 233 43; 234 46; 235 33; 
 236 48; 237 40; 238 46; 239 32; 240 45; 
 241 15; 242 14; 243 7; 244 9; 245 15; 
 246 28; 247 42; 248 38; 249 33; 250 34; 
 251 41; 252 36; 253 23; 254 30; 255 14; 
 256 17; 257 11; 258 10; 259 4; 260 15; 
 261 11; 262 36; 263 42; 264 67; 265 88; 
 266 45; 267 22; 268 16; 269 14; 270 14; 
 271 9; 272 7; 273 4; 274 4; 275 4; 
 276 4; 277 9; 278 9; 279 130; 280 123; 
 281 76; 282 30; 283 21; 284 24; 285 23; 
 286 8; 287 3; 288 3; 289 2; 290 2; 
 291 3; 292 12; 293 6; 294 15; 295 36; 
 296 65; 297 31; 298 13; 299 7; 300 6; 
 301 6; 302 3; 303 2; 304 1; 305 0; 
 306 1; 307 1; 309 8; 310 15; 311 311; 
 312 116; 313 28; 314 19; 315 107; 316 33; 
 317 6; 318 1; 319 2; 320 1; 321 1; 
 322 3; 324 2; 325 5; 326 3; 327 81; 
 328 29; 329 35; 330 10; 331 3; 332 3; 
 333 2; 334 2; 335 1; 336 1; 337 1; 
 338 2; 339 3; 340 3; 341 8; 342 95; 
 343 31; 344 7; 345 2; 346 2; 347 1; 
 348 1; 349 1; 350 1; 352 1; 353 2; 
 354 5; 355 9; 356 4; 357 2; 359 0; 
 360 1; 361 1; 362 0; 365 0; 366 2; 
 367 2; 368 1; 369 5; 370 11; 371 9; 
 372 6; 373 3; 374 1; 375 0; 380 1; 
 381 2; 382 0; 383 2; 384 2; 385 5; 
 386 10; 387 6; 388 3; 389 0; 390 2; 
 391 0; 393 0; 396 1; 399 1; 400 9; 
 401 57; 402 38; 403 13; 404 6; 405 1; 
 406 1; 409 0; 413 0; 414 1; 415 1; 
 416 3; 417 29; 418 14; 419 5; 422 0; 
 424 0; 425 1; 426 1; 427 1; 430 1; 
 431 6; 432 134; 433 67; 434 17; 435 5; 
 436 1; 438 0; 442 0; 444 1; 459 0; 
 460 1; 461 1; 462 0; 471 0; 474 0; 
 475 1; 476 2; 487 0; 489 0; 490 0; 
 491 0; 500 0; 512 0; 519 0; 521 0; 
 535 0; 536 0; 548 0; 550 0; 566 0; 
 599 0; 

Name: M001128_A297004-101-xxx_NA_1027673,44_TRUE_MDN35_FAME_Pregn-5-ene-3,17,21-triol-20-one (1MEOX) (3TMS)
Synon: MST N: Pregn-5-ene-3,17,21-triol-20-one (1MEOX) (3TMS)
Synon: RI: 1027673,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A297004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A297004-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001128_NA_correct
Synon: METB N: Pregn-5-ene-3,17,21-triol-20-one
Synon: METB KEGG: C05487
Synon: METB InChI: InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t14?,15-,16+,17+,19+,20+,21+/m1/s1
Synon: METB InChIKey: JNHJGXQUDOYJAK-WRHLTIRBSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/546b6d1e-8ca3-4344-ab82-9520951384cb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C31H59NO4Si3
MW: 594,062
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2631
Num Peaks: 334
 70 92; 71 28; 72 66; 76 105; 77 185; 
 78 44; 79 270; 80 50; 81 272; 82 56; 
 83 38; 84 1000; 85 113; 86 59; 87 45; 
 88 31; 89 528; 90 49; 91 403; 92 57; 
 93 238; 94 58; 95 118; 96 21; 97 22; 
 98 21; 99 27; 100 52; 101 64; 102 31; 
 103 362; 104 62; 105 347; 106 60; 107 138; 
 108 31; 109 44; 110 12; 111 11; 112 11; 
 113 41; 114 642; 115 182; 116 97; 117 171; 
 118 60; 119 203; 120 53; 121 67; 122 14; 
 123 12; 124 4; 125 4; 126 14; 127 29; 
 128 111; 129 569; 130 119; 131 216; 132 97; 
 133 158; 134 35; 135 31; 136 8; 137 6; 
 138 5; 139 6; 140 19; 141 67; 142 64; 
 143 230; 144 76; 145 164; 146 43; 150 8; 
 151 9; 152 14; 153 21; 154 36; 155 78; 
 156 61; 157 148; 158 69; 159 97; 160 26; 
 161 20; 162 5; 163 16; 164 6; 165 23; 
 166 16; 167 32; 168 93; 169 91; 170 45; 
 171 70; 172 108; 173 56; 174 19; 175 8; 
 176 4; 177 5; 178 8; 179 15; 180 15; 
 181 45; 182 55; 183 53; 184 28; 185 38; 
 186 20; 187 14; 188 12; 189 9; 190 4; 
 191 20; 192 9; 193 30; 194 18; 195 42; 
 196 27; 197 43; 198 29; 199 36; 200 13; 
 201 17; 202 44; 203 13; 204 18; 205 17; 
 206 9; 207 37; 208 18; 209 29; 210 18; 
 211 33; 212 15; 213 33; 214 28; 215 13; 
 216 23; 217 8; 218 6; 219 10; 220 11; 
 221 18; 222 16; 223 20; 224 12; 225 23; 
 226 10; 227 10; 228 10; 229 7; 230 11; 
 231 9; 232 9; 233 14; 234 8; 235 10; 
 236 22; 237 31; 238 14; 239 19; 240 8; 
 241 5; 242 7; 243 20; 244 39; 245 16; 
 246 53; 247 16; 248 9; 249 11; 250 8; 
 251 34; 252 18; 253 43; 254 17; 255 7; 
 256 4; 257 5; 258 8; 259 7; 260 15; 
 261 6; 262 4; 263 5; 264 8; 265 6; 
 266 2; 267 4; 268 8; 269 6; 270 6; 
 271 2; 272 2; 273 2; 274 3; 275 11; 
 276 22; 277 6; 278 11; 279 3; 280 1; 
 281 6; 282 2; 283 2; 284 2; 285 2; 
 286 1; 287 2; 288 3; 289 2; 291 1; 
 292 19; 293 5; 294 1; 295 1; 296 5; 
 297 3; 298 1; 299 1; 300 2; 301 4; 
 302 1; 303 4; 304 7; 305 2; 306 0; 
 308 1; 309 1; 311 1; 313 2; 314 3; 
 315 1; 316 1; 318 1; 323 1; 324 1; 
 325 2; 326 1; 327 23; 328 10; 329 5; 
 330 3; 332 1; 339 1; 341 11; 342 10; 
 343 10; 344 4; 345 3; 351 0; 353 1; 
 354 4; 355 3; 356 1; 358 2; 360 1; 
 364 1; 365 2; 366 3; 367 1; 368 2; 
 369 2; 371 1; 381 1; 382 29; 383 13; 
 384 5; 385 2; 386 1; 387 1; 398 0; 
 400 1; 401 2; 405 0; 413 1; 416 2; 
 417 7; 418 5; 419 1; 426 1; 427 1; 
 429 1; 430 1; 431 4; 432 13; 433 9; 
 434 3; 435 1; 441 3; 442 5; 443 3; 
 444 6; 445 4; 446 1; 450 2; 456 1; 
 457 1; 458 1; 459 1; 470 1; 471 10; 
 472 52; 473 37; 474 17; 475 7; 476 2; 
 488 1; 489 5; 490 16; 491 11; 492 3; 
 499 0; 503 2; 504 1; 517 0; 522 0; 
 550 1; 557 0; 560 3; 561 25; 562 92; 
 563 87; 564 44; 565 18; 566 5; 592 1; 
 593 8; 594 8; 595 3; 596 1; 

Name: M000000_A297005-101-xxx_NA_1015792,12_PRED_MDN35_FAME_D304560
Synon: MST N: D304560
Synon: RI: 1015792,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A297005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A297005-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/261ccf43-5ec7-4a03-a123-f70aa333ed31.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2632
Num Peaks: 132
 76 4; 79 13; 83 19; 85 3; 89 16; 
 91 18; 95 19; 96 22; 99 10; 102 16; 
 115 10; 117 27; 118 6; 119 16; 124 4; 
 127 21; 129 15; 131 16; 133 10; 140 10; 
 143 106; 144 6; 145 80; 156 12; 157 24; 
 161 9; 163 3; 169 13; 171 9; 172 10; 
 178 4; 179 15; 180 7; 189 6; 191 34; 
 198 6; 199 18; 204 111; 205 27; 206 4; 
 207 69; 208 23; 209 5; 217 94; 218 22; 
 219 39; 220 16; 221 30; 222 14; 223 15; 
 226 5; 230 14; 233 16; 236 16; 238 3; 
 244 8; 249 1000; 250 147; 251 29; 264 15; 
 266 22; 278 16; 281 4; 282 4; 287 8; 
 289 7; 292 7; 295 17; 296 6; 298 4; 
 300 6; 309 3; 312 3; 313 7; 318 6; 
 323 34; 332 9; 333 24; 335 3; 338 6; 
 344 6; 345 10; 351 9; 353 7; 359 4; 
 362 3; 375 11; 376 4; 377 10; 385 5; 
 390 6; 392 3; 394 14; 406 9; 410 6; 
 412 11; 417 8; 419 11; 427 3; 429 6; 
 435 4; 438 14; 439 6; 441 7; 447 7; 
 453 18; 466 3; 468 9; 471 5; 482 8; 
 491 7; 504 5; 510 10; 512 8; 516 8; 
 519 8; 520 6; 521 10; 522 5; 533 6; 
 542 4; 546 7; 550 5; 551 4; 562 6; 
 575 8; 577 4; 587 3; 593 5; 595 7; 
 599 7; 600 10; 

Name: M000000_A297006-101-xxx_NA_1012766_PRED_MDN35_FAME_Adenosine-3'-monophosphoric-acid_5TMS
Synon: MST N: Adenosine-3'-monophosphoric-acid_5TMS
Synon: RI: 1012766
Synon: RI MDN35 FAME: PRED
Synon: MST: A297006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A297006-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2eeba89f-4961-4d87-865c-a80f3c58783f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2633
Num Peaks: 324
 70 31; 71 47; 76 90; 77 220; 78 35; 
 79 39; 80 16; 81 110; 82 20; 83 39; 
 84 71; 85 71; 86 20; 87 24; 88 16; 
 89 51; 90 8; 91 20; 93 118; 94 20; 
 95 55; 96 27; 97 43; 98 20; 99 75; 
 100 24; 101 102; 103 600; 104 51; 105 47; 
 106 8; 107 12; 108 31; 109 20; 110 8; 
 111 78; 112 4; 113 67; 114 12; 115 39; 
 116 47; 117 82; 118 12; 119 35; 120 12; 
 121 31; 122 12; 123 16; 124 4; 125 47; 
 126 16; 127 78; 128 12; 129 161; 130 24; 
 131 59; 132 4; 133 224; 134 31; 135 122; 
 136 75; 137 31; 138 20; 139 8; 140 75; 
 141 47; 142 47; 143 71; 144 16; 145 59; 
 150 24; 151 35; 152 16; 153 35; 154 8; 
 155 82; 156 51; 157 35; 158 16; 159 8; 
 160 8; 161 12; 162 12; 163 16; 164 35; 
 165 110; 166 20; 167 27; 168 20; 169 376; 
 170 82; 171 75; 172 8; 173 102; 174 16; 
 175 12; 176 24; 177 20; 178 8; 179 43; 
 180 31; 181 35; 182 8; 183 16; 184 4; 
 185 8; 186 16; 187 8; 189 51; 190 16; 
 191 90; 192 514; 193 118; 194 31; 195 39; 
 196 8; 197 16; 198 4; 199 4; 200 4; 
 201 12; 202 4; 203 8; 204 20; 205 24; 
 206 90; 207 290; 208 573; 209 98; 211 349; 
 212 47; 213 35; 214 8; 215 27; 216 8; 
 217 118; 218 31; 219 31; 220 43; 221 31; 
 222 12; 223 8; 225 102; 226 16; 227 94; 
 228 16; 229 24; 230 1000; 231 212; 232 102; 
 233 27; 234 16; 235 12; 236 220; 237 43; 
 238 16; 239 8; 240 4; 241 4; 242 4; 
 243 263; 244 51; 245 39; 246 16; 247 8; 
 248 8; 249 12; 250 8; 251 8; 253 16; 
 254 4; 255 4; 256 4; 257 35; 258 208; 
 259 212; 260 63; 261 20; 262 20; 263 8; 
 264 145; 265 55; 266 16; 267 82; 268 16; 
 269 20; 270 4; 271 4; 272 4; 274 8; 
 275 4; 276 4; 277 20; 278 82; 279 114; 
 280 94; 281 51; 282 16; 283 24; 284 8; 
 285 47; 286 20; 287 8; 288 4; 290 20; 
 291 4; 293 59; 294 16; 295 12; 296 4; 
 297 16; 299 498; 300 114; 301 67; 302 12; 
 303 12; 304 12; 305 4; 306 24; 307 8; 
 308 8; 309 4; 310 24; 311 4; 313 16; 
 314 20; 315 769; 316 180; 317 102; 318 24; 
 319 4; 320 4; 321 259; 322 67; 323 59; 
 324 12; 325 12; 326 4; 327 4; 328 8; 
 330 4; 332 4; 334 51; 335 16; 336 4; 
 337 90; 338 39; 339 31; 340 4; 341 12; 
 342 4; 343 4; 344 4; 346 8; 347 8; 
 348 8; 349 4; 350 4; 355 8; 356 8; 
 357 4; 358 4; 359 4; 360 12; 361 4; 
 362 27; 363 8; 364 4; 367 8; 369 47; 
 370 12; 371 12; 373 8; 374 4; 375 47; 
 376 31; 377 8; 378 8; 381 82; 382 208; 
 383 82; 384 35; 385 8; 387 31; 388 8; 
 389 12; 390 4; 393 8; 394 4; 395 20; 
 396 4; 397 75; 398 16; 399 8; 402 4; 
 409 4; 410 12; 411 8; 412 4; 413 12; 
 414 4; 415 4; 416 8; 417 4; 450 31; 
 451 8; 452 4; 455 12; 456 4; 458 4; 
 464 8; 465 24; 466 20; 467 4; 468 4; 
 474 8; 475 4; 500 4; 501 35; 502 12; 
 503 8; 523 4; 530 4; 547 4; 

Name: M000000_A298001-101-xxx_NA_1015089,12_PRED_MDN35_FAME_NA298001 (classified unknown)
Synon: MST N: NA298001 (classified unknown)
Synon: RI: 1015089,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A298001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A298001-101-xxx_
Synon: MST SEL MASS: 345|255|219|309|419
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c5595bb8-0fe3-4834-921f-3a0f9b31fd8a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2634
Num Peaks: 207
 72 42; 76 30; 77 30; 78 8; 79 8; 
 87 13; 88 8; 89 8; 90 4; 91 51; 
 92 8; 93 21; 94 8; 95 21; 99 4; 
 101 30; 102 34; 104 17; 105 21; 108 4; 
 109 4; 111 8; 115 55; 116 13; 117 4; 
 118 17; 119 21; 121 17; 123 8; 127 13; 
 131 59; 132 13; 133 190; 134 21; 135 46; 
 136 8; 137 4; 139 13; 141 21; 142 8; 
 143 68; 144 13; 145 13; 146 8; 150 30; 
 151 97; 152 8; 153 8; 155 4; 156 17; 
 157 4; 159 8; 161 34; 162 4; 165 13; 
 166 21; 167 194; 168 30; 169 8; 170 4; 
 173 4; 175 51; 176 13; 177 13; 181 21; 
 182 25; 183 55; 184 8; 185 8; 187 4; 
 190 8; 191 76; 192 42; 193 63; 194 8; 
 195 13; 201 4; 203 101; 207 8; 209 8; 
 210 4; 211 8; 213 4; 214 4; 215 25; 
 216 13; 219 1000; 220 181; 221 186; 222 30; 
 223 30; 224 8; 225 17; 226 4; 227 4; 
 229 8; 230 42; 231 13; 232 4; 233 4; 
 236 152; 237 42; 238 8; 239 186; 240 51; 
 241 21; 242 8; 243 21; 244 8; 245 13; 
 246 4; 247 4; 249 21; 250 4; 251 4; 
 254 8; 255 662; 256 169; 257 148; 258 34; 
 259 13; 260 4; 261 4; 267 30; 268 8; 
 269 13; 272 4; 273 4; 275 4; 276 4; 
 282 8; 283 34; 284 17; 285 17; 287 4; 
 293 76; 294 21; 295 13; 299 13; 300 4; 
 308 4; 309 118; 310 38; 311 13; 313 21; 
 314 4; 315 4; 326 4; 329 13; 330 4; 
 331 21; 333 30; 334 21; 335 4; 336 4; 
 338 4; 339 4; 340 17; 341 13; 342 4; 
 344 38; 345 781; 346 312; 347 139; 348 30; 
 349 4; 357 8; 358 8; 370 4; 371 8; 
 372 80; 373 30; 374 13; 375 4; 382 8; 
 383 8; 389 4; 390 4; 393 4; 394 4; 
 419 17; 420 8; 421 4; 428 4; 429 4; 
 431 4; 432 4; 441 4; 444 4; 450 4; 
 455 4; 457 4; 458 4; 461 4; 462 13; 
 463 8; 464 4; 466 4; 470 4; 472 4; 
 474 4; 475 4; 484 4; 510 4; 519 4; 
 520 4; 530 4; 

Name: M001129_A298003-101-xxx_NA_1036063,25_TRUE_MDN35_FAME_Inosine-5'-monophosphate (5TMS)
Synon: MST N: Inosine-5'-monophosphate (5TMS)
Synon: RI: 1036063,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A298003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A298003-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001129_NA_correct
Synon: METB N: Inosine-5'-monophosphate
Synon: METB KEGG: C00130
Synon: METB InChI: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Synon: METB InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b409e491-0a06-40eb-af45-38a4cd64117b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H53N4O8PSi5
MW: 709,112
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2635
Num Peaks: 305
 70 26; 71 27; 72 83; 76 36; 77 91; 
 78 8; 79 20; 80 5; 81 89; 82 10; 
 83 14; 84 49; 85 61; 86 22; 87 21; 
 88 4; 89 27; 90 3; 91 10; 92 6; 
 93 13; 94 9; 95 27; 96 9; 97 45; 
 98 17; 99 51; 100 28; 101 77; 102 19; 
 103 46; 104 7; 105 15; 106 6; 107 11; 
 108 3; 109 10; 110 39; 111 53; 112 13; 
 113 68; 114 14; 115 74; 116 43; 117 40; 
 118 7; 119 29; 120 7; 121 13; 122 6; 
 123 13; 124 9; 125 36; 126 13; 127 40; 
 128 9; 129 198; 130 31; 131 66; 132 13; 
 133 217; 134 40; 135 61; 136 12; 137 28; 
 138 31; 139 16; 140 73; 141 55; 142 50; 
 143 81; 144 13; 145 17; 146 6; 150 15; 
 151 28; 152 9; 153 36; 154 8; 155 14; 
 156 8; 157 17; 158 12; 159 5; 160 4; 
 161 4; 162 4; 163 13; 164 8; 165 17; 
 166 42; 167 26; 168 17; 169 1000; 170 148; 
 171 107; 172 16; 173 8; 174 3; 175 4; 
 176 4; 177 19; 178 6; 179 12; 180 9; 
 181 40; 182 9; 183 18; 184 18; 185 11; 
 186 12; 187 5; 188 5; 189 8; 190 2; 
 191 22; 192 16; 193 290; 194 50; 195 46; 
 196 8; 197 12; 198 3; 199 4; 200 1; 
 201 3; 204 5; 205 12; 206 14; 207 93; 
 208 33; 209 145; 210 29; 211 220; 212 37; 
 213 22; 214 3; 215 54; 216 13; 217 58; 
 218 13; 219 9; 220 3; 221 11; 222 8; 
 223 6; 224 4; 225 50; 226 10; 227 55; 
 228 9; 229 13; 230 294; 231 69; 232 29; 
 233 9; 234 4; 235 9; 236 3; 237 31; 
 238 8; 239 3; 240 2; 241 6; 242 2; 
 243 158; 244 39; 245 21; 246 5; 247 6; 
 248 5; 249 4; 250 3; 251 3; 252 2; 
 253 9; 254 2; 255 3; 256 1; 257 15; 
 258 181; 259 59; 260 22; 261 6; 262 3; 
 263 3; 264 2; 265 30; 266 8; 267 12; 
 268 3; 269 5; 270 1; 271 1; 274 0; 
 275 1; 276 1; 277 1; 278 2; 279 19; 
 280 16; 281 105; 282 27; 283 20; 284 5; 
 285 18; 286 4; 287 9; 288 1; 289 2; 
 291 2; 292 2; 293 2; 294 2; 295 1; 
 297 3; 298 9; 299 241; 300 77; 301 40; 
 302 8; 303 3; 304 3; 305 3; 306 3; 
 307 36; 308 11; 309 9; 310 5; 311 2; 
 313 5; 314 17; 315 495; 316 136; 317 74; 
 318 15; 319 5; 320 1; 321 5; 322 7; 
 323 20; 324 5; 325 2; 328 5; 334 1; 
 335 11; 336 3; 337 2; 338 15; 339 11; 
 340 4; 341 2; 343 1; 347 1; 348 2; 
 349 1; 353 1; 357 2; 363 2; 369 6; 
 370 3; 371 8; 372 2; 373 5; 374 1; 
 375 4; 376 7; 377 29; 378 10; 379 11; 
 380 3; 381 3; 382 34; 383 16; 384 7; 
 385 2; 386 2; 387 17; 388 7; 389 6; 
 390 1; 393 2; 394 1; 395 3; 409 1; 
 410 4; 411 6; 412 2; 413 1; 417 0; 
 424 2; 444 0; 450 0; 451 1; 452 1; 
 453 2; 454 1; 457 0; 466 2; 467 4; 
 468 2; 498 0; 500 2; 521 0; 530 0; 

Name: M001130_A298004-101-xxx_NA_1012085,25_TRUE_MDN35_FAME_Ampelopsin (6TMS)
Synon: MST N: Ampelopsin (6TMS)
Synon: RI: 1012085,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A298004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A298004-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001130_NA_correct
Synon: METB N: (+)-Ampelopsin
Synon: METB N: (+)-dihydromyricetin
Synon: METB N: (2R,3R)-3,5,7,3',4',5'-hexahydroxyflavanone
Synon: METB N: (2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
Synon: METB N: Ampelopsin
Synon: METB N: Ampeloptin
Synon: METB N: Dihydromyricetin
Synon: METB KEGG: C02906
Synon: METB InChI: InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1
Synon: METB InChIKey: KJXSIXMJHKAJOD-LSDHHAIUSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/94f3b660-9d50-4577-afcf-bd3a29e60760.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C33H60O8Si6
MW: 753,338
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2636
Num Peaks: 270
 70 9; 71 9; 72 36; 76 34; 77 53; 
 78 8; 79 10; 82 2; 83 17; 84 5; 
 85 15; 86 3; 87 12; 89 19; 90 6; 
 91 57; 92 14; 93 15; 95 6; 99 32; 
 101 8; 102 9; 103 75; 104 11; 105 52; 
 106 5; 107 8; 109 7; 115 39; 116 8; 
 117 43; 118 8; 119 47; 120 6; 121 11; 
 123 6; 127 7; 128 17; 129 27; 130 4; 
 131 97; 132 13; 133 220; 134 29; 135 45; 
 136 6; 137 8; 141 10; 142 3; 143 20; 
 144 3; 145 28; 146 5; 150 12; 151 20; 
 152 5; 153 5; 155 5; 156 1; 157 9; 
 159 9; 161 14; 162 4; 163 16; 164 5; 
 165 15; 166 17; 167 12; 171 6; 173 7; 
 175 9; 176 4; 177 27; 178 8; 179 39; 
 180 8; 181 12; 183 7; 187 4; 189 12; 
 190 4; 191 147; 192 33; 193 118; 194 36; 
 195 40; 196 8; 197 7; 203 13; 204 7; 
 205 40; 206 10; 207 102; 208 21; 209 34; 
 210 7; 211 9; 217 6; 219 15; 220 5; 
 221 23; 222 15; 223 18; 224 6; 225 18; 
 226 4; 227 3; 229 2; 231 3; 233 8; 
 235 24; 236 6; 237 25; 238 8; 239 42; 
 240 12; 241 6; 245 2; 247 4; 249 22; 
 250 7; 251 42; 252 14; 253 19; 254 6; 
 255 4; 261 4; 263 26; 264 10; 265 67; 
 266 23; 267 234; 268 80; 269 32; 270 7; 
 271 2; 273 2; 275 3; 277 11; 278 5; 
 279 60; 280 20; 281 68; 282 17; 283 15; 
 284 3; 285 3; 287 1; 289 2; 291 9; 
 292 4; 293 16; 294 13; 295 65; 296 118; 
 297 62; 298 19; 299 5; 301 2; 305 4; 
 306 2; 307 14; 308 3; 309 7; 310 3; 
 311 4; 315 1; 317 6; 318 3; 319 3; 
 320 1; 321 5; 322 2; 323 9; 324 4; 
 325 59; 326 21; 327 11; 328 3; 333 1; 
 335 3; 337 11; 338 5; 339 13; 340 5; 
 341 5; 350 1; 351 5; 352 5; 353 39; 
 354 18; 355 136; 356 45; 357 22; 358 5; 
 365 3; 366 4; 367 14; 368 81; 369 404; 
 370 142; 371 63; 372 15; 373 5; 374 1; 
 378 1; 379 3; 381 5; 382 10; 383 9; 
 384 4; 385 2; 393 1; 394 2; 395 20; 
 396 9; 397 8; 398 3; 399 1; 407 1; 
 408 1; 409 1; 410 1; 411 8; 412 4; 
 413 3; 414 1; 416 1; 420 0; 421 0; 
 427 2; 431 1; 440 2; 441 3; 442 3; 
 443 4; 445 1; 451 0; 452 1; 453 4; 
 454 16; 455 119; 456 1000; 457 481; 458 247; 
 459 78; 460 24; 461 6; 462 1; 467 1; 
 468 1; 481 1; 482 1; 484 1; 486 1; 
 487 2; 501 1; 503 2; 504 1; 506 0; 
 528 1; 531 3; 534 1; 546 1; 557 1; 
 559 5; 560 3; 561 2; 566 0; 567 0; 

Name: M001132_A298005-101-xxx_NA_1085498,38_TRUE_MDN35_FAME_Progesterone (2MEOX) MP
Synon: MST N: Progesterone (2MEOX) MP
Synon: RI: 1085498,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A298005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A298005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001132_NA_correct
Synon: METB N: (S)-4-Pregnene-3,20-dione
Synon: METB N: (S)-Pregn-4-en-3,20-dione
Synon: METB N: (S)-Progesterone
Synon: METB N: 17alpha-progesterone
Synon: METB N: 4-Pregnene-3,20-dione
Synon: METB N: Agolutin
Synon: METB N: Akrolutin
Synon: METB N: corpus luteum hormone
Synon: METB N: Crinone
Synon: METB N: Delta(4)-pregnene-3,20-dione
Synon: METB N: Gelbkoerperhormon
Synon: METB N: luteohormone
Synon: METB N: pregn-4-ene-3,20-dione
Synon: METB N: Progesteron
Synon: METB N: progesterone
Synon: METB N: Progesterone
Synon: METB CAS: 57-83-0
Synon: METB KEGG: C00410
Synon: METB InChI: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
Synon: METB InChIKey: RJKFOVLPORLFTN-LEKSSAKUSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7e4ea218-2935-4fcb-a438-d16f1a2a3597.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H36N2O2
MW: 372,545
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2637
Num Peaks: 315
 70 434; 71 59; 72 44; 76 26; 77 678; 
 78 255; 79 890; 80 259; 81 330; 82 236; 
 83 74; 84 88; 85 28; 86 21; 87 368; 
 88 27; 89 52; 90 30; 91 1000; 92 212; 
 93 507; 94 248; 95 202; 96 114; 97 29; 
 98 54; 99 23; 100 814; 101 57; 102 27; 
 103 128; 104 158; 105 488; 106 204; 107 230; 
 108 173; 109 83; 110 72; 111 22; 112 72; 
 113 89; 114 45; 115 169; 116 103; 117 262; 
 118 165; 119 259; 120 311; 121 156; 122 153; 
 123 67; 124 62; 125 542; 126 169; 127 56; 
 128 115; 129 147; 130 122; 131 243; 132 140; 
 133 138; 134 158; 135 88; 136 111; 137 325; 
 138 182; 139 84; 140 33; 141 64; 142 60; 
 143 132; 144 96; 145 140; 146 116; 150 37; 
 151 221; 152 185; 153 398; 154 75; 155 73; 
 156 55; 157 102; 158 84; 159 67; 160 72; 
 161 34; 162 28; 163 22; 164 23; 165 54; 
 166 60; 167 36; 168 26; 169 52; 170 50; 
 171 54; 172 90; 173 52; 174 59; 175 21; 
 176 25; 177 16; 178 37; 179 19; 180 17; 
 181 30; 182 24; 183 40; 184 33; 185 33; 
 186 44; 187 23; 188 34; 189 20; 190 23; 
 191 10; 192 16; 193 16; 194 16; 195 31; 
 196 24; 197 30; 198 27; 199 21; 200 17; 
 201 10; 202 10; 203 6; 204 12; 205 8; 
 206 20; 207 19; 208 14; 209 25; 210 23; 
 211 28; 212 31; 213 20; 214 14; 215 5; 
 216 10; 217 4; 218 9; 219 8; 220 45; 
 221 19; 222 13; 223 15; 224 20; 225 26; 
 226 41; 227 30; 228 14; 229 5; 230 11; 
 231 4; 232 5; 233 3; 234 8; 235 13; 
 236 14; 237 16; 238 24; 239 12; 240 21; 
 241 17; 242 28; 243 10; 244 5; 245 2; 
 246 5; 247 4; 248 7; 249 5; 250 6; 
 251 12; 252 23; 253 28; 254 36; 255 11; 
 256 6; 257 3; 258 18; 259 7; 260 9; 
 261 5; 262 3; 263 3; 264 4; 265 4; 
 266 7; 267 8; 268 32; 269 26; 270 12; 
 271 4; 272 23; 273 128; 274 27; 275 5; 
 276 3; 277 5; 278 8; 279 5; 280 3; 
 281 6; 282 7; 283 3; 284 13; 285 9; 
 286 113; 287 26; 288 4; 289 1; 290 1; 
 291 1; 292 11; 293 10; 294 12; 295 20; 
 296 7; 297 2; 298 7; 299 5; 300 11; 
 301 4; 302 1; 303 1; 304 1; 305 1; 
 306 1; 307 1; 308 1; 309 25; 310 18; 
 311 13; 312 6; 313 4; 314 1; 315 1; 
 317 1; 318 1; 319 0; 321 0; 322 1; 
 323 1; 324 7; 325 9; 326 10; 327 5; 
 328 2; 329 1; 330 0; 331 1; 332 1; 
 333 0; 334 0; 336 0; 337 0; 338 0; 
 339 4; 340 10; 341 198; 342 88; 343 21; 
 344 5; 345 1; 346 0; 347 0; 348 0; 
 349 0; 351 0; 352 0; 354 0; 355 1; 
 356 1; 357 24; 358 10; 359 2; 360 1; 
 361 1; 362 1; 363 1; 364 1; 365 1; 
 370 0; 371 6; 372 175; 373 60; 374 11; 
 375 2; 376 0; 378 0; 379 0; 380 0; 
 381 0; 399 0; 401 0; 414 0; 415 1; 
 416 0; 448 0; 467 0; 469 0; 476 0; 
 482 0; 489 0; 535 0; 551 0; 563 0; 
 565 0; 566 0; 570 0; 574 0; 579 0; 

Name: M000000_A298006-101-xxx_NA_1017572_PRED_MDN35_FAME_D305010
Synon: MST N: D305010
Synon: RI: 1017572
Synon: RI MDN35 FAME: PRED
Synon: MST: A298006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A298006-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/da9e470e-944b-4581-98de-b18e9254d048.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2638
Num Peaks: 156
 70 6; 76 2; 77 3; 78 5; 88 1; 
 89 32; 90 49; 93 5; 96 6; 98 1; 
 101 11; 103 57; 104 6; 105 4; 106 2; 
 111 4; 113 4; 114 1; 117 24; 118 2; 
 129 28; 133 26; 135 1; 139 3; 145 1000; 
 146 73; 151 4; 152 2; 157 10; 159 2; 
 160 71; 161 3; 163 9; 169 1; 175 16; 
 176 1; 181 2; 183 3; 187 2; 191 12; 
 193 3; 196 1; 207 9; 208 5; 209 6; 
 216 1; 217 27; 218 7; 219 16; 220 4; 
 229 3; 232 4; 234 5; 235 30; 246 3; 
 248 2; 249 4; 250 3; 255 1; 277 159; 
 278 21; 282 3; 285 6; 286 1; 289 4; 
 290 1; 293 1; 294 3; 297 1; 299 3; 
 300 2; 303 3; 306 3; 311 3; 317 3; 
 319 3; 328 1; 337 5; 338 3; 341 2; 
 343 3; 348 5; 351 7; 353 4; 354 5; 
 363 2; 365 1; 371 4; 372 1; 373 3; 
 376 9; 380 2; 384 2; 387 3; 388 5; 
 389 1; 391 58; 392 10; 393 6; 400 8; 
 406 4; 412 1; 413 3; 414 6; 415 1; 
 425 5; 426 4; 432 2; 435 3; 438 1; 
 440 2; 446 2; 447 2; 451 4; 453 3; 
 458 4; 459 3; 463 3; 469 2; 473 4; 
 474 5; 478 4; 480 4; 481 5; 483 4; 
 485 1; 493 4; 495 3; 498 1; 499 3; 
 501 4; 505 7; 506 3; 507 1; 515 3; 
 517 3; 519 4; 520 5; 522 1; 523 1; 
 524 2; 525 1; 526 4; 530 5; 536 3; 
 538 1; 539 2; 542 5; 546 2; 569 2; 
 571 1; 582 4; 588 3; 593 7; 598 3; 
 599 3; 

Name: M000000_A298007-101-xxx_NA_1018890,62_PRED_MDN35_FAME_D305730
Synon: MST N: D305730
Synon: RI: 1018890,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A298007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A298007-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/38be4283-3929-44fd-a978-27eda4648d18.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2639
Num Peaks: 291
 72 28; 76 39; 77 28; 78 11; 81 9; 
 83 15; 85 10; 86 7; 88 12; 89 17; 
 91 9; 92 13; 95 12; 96 35; 97 3; 
 99 7; 102 10; 103 14; 104 18; 105 7; 
 108 11; 110 10; 115 21; 116 12; 118 10; 
 119 9; 121 7; 122 13; 123 8; 124 9; 
 126 9; 129 16; 131 25; 133 11; 134 7; 
 136 8; 137 7; 141 7; 142 8; 143 96; 
 144 21; 145 92; 146 14; 156 16; 159 12; 
 163 17; 166 3; 169 8; 171 9; 175 14; 
 176 7; 177 18; 179 9; 180 2; 182 8; 
 185 7; 186 8; 187 11; 188 10; 189 22; 
 190 5; 191 44; 192 12; 193 15; 195 8; 
 196 10; 197 7; 199 9; 200 6; 201 12; 
 204 10; 205 11; 207 69; 208 21; 209 14; 
 210 10; 214 19; 217 91; 218 58; 219 89; 
 220 21; 221 47; 222 12; 224 2; 226 18; 
 228 6; 231 5; 233 25; 234 15; 236 10; 
 237 9; 238 20; 242 3; 245 16; 246 19; 
 247 12; 248 11; 249 1000; 250 175; 251 42; 
 252 17; 253 14; 254 8; 256 10; 257 4; 
 258 3; 262 9; 263 11; 264 17; 266 27; 
 267 13; 268 2; 269 2; 271 6; 272 5; 
 273 6; 275 6; 276 8; 278 7; 279 15; 
 281 20; 282 4; 283 21; 284 19; 285 7; 
 286 10; 289 21; 292 15; 293 13; 295 3; 
 296 11; 297 8; 301 7; 302 4; 303 6; 
 306 19; 308 11; 309 8; 313 5; 314 5; 
 315 4; 316 7; 317 15; 318 14; 319 15; 
 320 8; 321 7; 322 5; 323 31; 325 19; 
 326 11; 327 20; 331 8; 333 54; 334 8; 
 335 10; 337 7; 339 6; 341 18; 344 6; 
 345 14; 346 8; 353 9; 354 8; 357 9; 
 359 9; 360 6; 362 5; 364 4; 365 23; 
 366 8; 367 9; 368 8; 369 15; 370 6; 
 371 16; 372 14; 373 12; 374 7; 375 23; 
 376 10; 377 3; 378 4; 379 7; 380 6; 
 381 7; 385 8; 387 10; 388 16; 389 8; 
 391 10; 394 7; 397 8; 398 3; 402 14; 
 404 2; 406 28; 410 10; 411 2; 412 16; 
 413 6; 415 9; 416 9; 417 9; 420 28; 
 421 8; 422 9; 423 6; 426 17; 427 10; 
 428 12; 432 21; 434 10; 435 12; 438 11; 
 440 20; 441 2; 442 8; 447 8; 448 9; 
 453 15; 455 3; 457 11; 460 5; 464 9; 
 466 4; 468 7; 474 12; 475 21; 481 8; 
 482 14; 484 5; 485 10; 486 14; 487 12; 
 490 4; 491 14; 492 13; 494 11; 497 19; 
 498 6; 500 2; 503 15; 505 8; 506 9; 
 507 12; 512 22; 513 6; 516 4; 519 2; 
 520 7; 521 5; 526 16; 527 8; 529 2; 
 531 6; 533 7; 536 8; 537 7; 540 14; 
 542 8; 544 12; 546 6; 547 5; 549 14; 
 552 10; 553 10; 557 6; 558 5; 565 9; 
 566 19; 570 4; 572 5; 574 14; 575 5; 
 576 12; 577 2; 578 14; 579 9; 583 8; 
 584 15; 586 3; 587 8; 591 22; 592 13; 
 593 3; 594 6; 595 12; 598 14; 599 26; 
 600 13; 

Name: M000003_A299001-101-xxx_NA_996810,12_TRUE_MDN35_FAME_Quinic acid, 3-caffeoyl-, cis- (6TMS)
Synon: MST N: Quinic acid, 3-caffeoyl-, cis- (6TMS)
Synon: RI: 996810,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A299001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A299001-101-xxx_
Synon: MST SEL MASS: 345|255|397|324|219
Synon: METB: M000003_Z-_preferred
Synon: METB N: (1S,3R,4R,5R)-3-[(Z)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid
Synon: METB N: (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
Synon: METB N: [1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
Synon: METB N: 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate
Synon: METB N: 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)
Synon: METB N: 3-(3,4-Dihydroxycinnamoyl)quinic acid
Synon: METB N: 3-Caffeoylquinic acid
Synon: METB N: 3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid
Synon: METB N: 3-O-Caffeoylquinic acid
Synon: METB N: 5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid
Synon: METB N: Chlorogenate
Synon: METB N: chlorogenic acid
Synon: METB N: Chlorogenic acid
Synon: METB N: Chlorogenic acid hemihydrate
Synon: METB N: Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Synon: METB N: Cyclohexanecarboxylic acid, 3-[[(2Z)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Synon: METB N: Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Synon: METB N: Quinic acid, 3-caffeoyl-
Synon: METB N: Quinic acid, 3-caffeoyl-, cis-
Synon: METB N: Quinic acid, 3-caffeoyl-, E-
Synon: METB N: Quinic acid, 3-caffeoyl-, EZ-
Synon: METB N: Quinic acid, 3-caffeoyl-, hemihydrate
Synon: METB N: Quinic acid, 3-caffeoyl-, trans-
Synon: METB N: Quinic acid, 3-caffeoyl-, Z-
Synon: METB CAS: 15016-60-1
Synon: METB KEGG: C00852
Synon: METB InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2-/t11-,12-,14-,16+/m1/s1
Synon: METB InChIKey: CWVRJTMFETXNAD-XYXZIBEBSA-N
Synon: METB CLASS: Conjugate (Phenylpropanoyl, Quinic)
Synon: METB: M000003_E-_rare
Synon: METB N: (1S,3R,4R,5R)-3-[(Z)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid
Synon: METB N: (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
Synon: METB N: [1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
Synon: METB N: 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate
Synon: METB N: 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)
Synon: METB N: 3-(3,4-Dihydroxycinnamoyl)quinic acid
Synon: METB N: 3-Caffeoylquinic acid
Synon: METB N: 3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid
Synon: METB N: 3-O-Caffeoylquinic acid
Synon: METB N: 5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid
Synon: METB N: Chlorogenate
Synon: METB N: chlorogenic acid
Synon: METB N: Chlorogenic acid
Synon: METB N: Chlorogenic acid hemihydrate
Synon: METB N: Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Synon: METB N: Cyclohexanecarboxylic acid, 3-[[(2Z)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Synon: METB N: Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Synon: METB N: Quinic acid, 3-caffeoyl-
Synon: METB N: Quinic acid, 3-caffeoyl-, cis-
Synon: METB N: Quinic acid, 3-caffeoyl-, E-
Synon: METB N: Quinic acid, 3-caffeoyl-, EZ-
Synon: METB N: Quinic acid, 3-caffeoyl-, hemihydrate
Synon: METB N: Quinic acid, 3-caffeoyl-, trans-
Synon: METB N: Quinic acid, 3-caffeoyl-, Z-
Synon: METB CAS: 202650-88-2
Synon: METB KEGG: C00852
Synon: METB MAPMAN: Chlorogenate
Synon: METB InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Synon: METB InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N
Synon: METB CLASS: Conjugate (Phenylpropanoyl, Quinic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5bb480fd-2d3a-4b4b-ad0f-7f689f761079.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C34H66O9Si6
MW: 787,396
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2640
Num Peaks: 186
 70 22; 71 30; 72 110; 76 52; 77 88; 
 79 31; 81 24; 83 35; 85 44; 87 24; 
 88 30; 89 55; 91 84; 92 18; 93 61; 
 95 27; 97 19; 99 37; 101 69; 102 26; 
 103 202; 104 27; 105 61; 106 10; 107 16; 
 109 21; 111 25; 113 27; 115 107; 116 39; 
 117 128; 118 19; 119 47; 121 27; 123 23; 
 125 20; 127 27; 128 21; 129 169; 130 30; 
 131 154; 132 25; 133 302; 134 44; 135 83; 
 137 22; 139 27; 140 11; 141 48; 142 23; 
 143 116; 144 21; 145 38; 150 22; 151 141; 
 152 24; 153 22; 154 9; 155 49; 156 27; 
 157 33; 159 17; 160 22; 161 41; 162 14; 
 163 62; 164 18; 165 23; 166 34; 167 204; 
 168 41; 169 34; 173 22; 175 41; 177 24; 
 179 24; 181 38; 182 37; 183 94; 184 19; 
 185 17; 187 10; 189 45; 190 33; 191 568; 
 192 126; 193 116; 194 23; 195 39; 196 12; 
 201 21; 203 41; 204 54; 205 36; 206 12; 
 207 28; 209 23; 211 15; 215 35; 216 27; 
 217 83; 218 31; 219 721; 220 126; 221 73; 
 222 14; 223 46; 224 17; 225 30; 226 12; 
 229 14; 230 68; 231 29; 233 37; 234 14; 
 235 17; 236 27; 239 340; 240 104; 241 55; 
 242 22; 243 39; 244 20; 245 23; 249 48; 
 254 22; 255 1000; 256 258; 257 177; 258 42; 
 259 21; 263 10; 267 43; 269 12; 277 22; 
 279 41; 280 42; 281 20; 282 15; 283 67; 
 284 27; 285 24; 287 13; 289 17; 291 59; 
 292 88; 293 56; 294 23; 299 22; 305 45; 
 306 34; 307 737; 308 209; 309 82; 310 21; 
 313 40; 314 20; 315 12; 324 252; 325 82; 
 326 36; 327 28; 329 29; 331 32; 333 42; 
 334 34; 344 43; 345 964; 346 363; 347 170; 
 348 48; 349 15; 357 21; 372 99; 373 39; 
 374 21; 381 44; 382 20; 396 32; 397 91; 
 398 45; 399 17; 406 10; 419 28; 420 15; 
 447 32; 

Name: M000673_A299002-101-xxx_NA_940331,31_TRUE_MDN35_FAME_Galactinol (9TMS)
Synon: MST N: Galactinol (9TMS)
Synon: RI: 940331,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A299002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A299002-101-xxx_
Synon: MST SEL MASS: 204|191|433|305|169
Synon: METB: M000673_DL-_correct
Synon: METB N: alpha-D-Galactosyl-(1,3)-D-myo-inositol
Synon: METB N: Galactinol
Synon: METB KEGG: C01235
Synon: METB MAPMAN: galactinol
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2
Synon: METB InChIKey: VCWMRQDBPZKXKG-UHFFFAOYSA-N
Synon: METB CLASS: Conjugate (Hexosyl, Inositol)
Synon: METB: M000673_L-_rare
Synon: METB N: alpha-D-Galactosyl-(1,3)-D-myo-inositol
Synon: METB N: Galactinol
Synon: METB KEGG: C01235
Synon: METB MAPMAN: galactinol
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8+,9+,10-,11?,12-/m0/s1
Synon: METB InChIKey: VCWMRQDBPZKXKG-AELZVTBBSA-N
Synon: METB CLASS: Conjugate (Hexosyl, Inositol)
Synon: METB: M000673_D-_preferred
Synon: METB N: alpha-D-Galactosyl-(1,3)-D-myo-inositol
Synon: METB N: Galactinol
Synon: METB CAS: 3687-64-7
Synon: METB KEGG: C01235
Synon: METB MAPMAN: galactinol
Synon: METB InChI: InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8+,9+,10-,11?,12-/m1/s1
Synon: METB InChIKey: VCWMRQDBPZKXKG-ZNVDUFQESA-N
Synon: METB CLASS: Conjugate (Hexosyl, Inositol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/996989cd-4161-4d87-948f-3e152ac4d4b0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C39H94O11Si9
MW: 991,927
CAS#: NA
Comment: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2641
Num Peaks: 92
 81 15; 101 14; 103 187; 104 19; 105 27; 
 113 10; 116 11; 117 30; 119 27; 127 8; 
 129 207; 130 26; 131 34; 133 54; 134 10; 
 142 7; 143 35; 145 9; 150 7; 155 16; 
 157 20; 159 6; 161 7; 163 12; 169 56; 
 170 10; 171 9; 173 9; 175 7; 177 9; 
 189 37; 190 16; 191 262; 192 47; 193 37; 
 194 6; 204 1000; 205 222; 206 105; 207 25; 
 215 7; 217 379; 218 95; 219 40; 220 8; 
 221 35; 222 9; 229 11; 230 32; 231 18; 
 232 7; 233 11; 241 5; 243 43; 244 11; 
 245 14; 246 5; 247 5; 257 6; 259 5; 
 265 26; 266 7; 271 26; 272 8; 273 4; 
 291 20; 292 11; 293 18; 294 6; 304 11; 
 305 82; 306 28; 307 13; 317 9; 318 22; 
 319 29; 320 11; 321 5; 331 14; 332 9; 
 333 6; 343 30; 344 11; 345 10; 359 6; 
 361 75; 362 25; 363 12; 433 49; 434 20; 
 435 12; 436 4; 

Name: M000624_A299003-101-xxx_NA_1022466,62_PRED_MDN35_FAME_Tocopherol, beta- (1TMS)
Synon: MST N: Tocopherol, beta- (1TMS)
Synon: RI: 1022466,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A299003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A299003-101-xxx_
Synon: MST SEL MASS: 488|489|222|223|263
Synon: METB: M000624_beta-_preferred
Synon: METB N: (2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol
Synon: METB N: (2R)-3,4-dihydro-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol
Synon: METB N: 5,8-dimethyltocol
Synon: METB N: beta-tocopherol
Synon: METB N: beta-Tocopherol
Synon: METB N: bete-tocopherol
Synon: METB N: Chroman-6-ol, 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-
Synon: METB N: ß-Tocopherol
Synon: METB N: Tocopherol
Synon: METB N: Tocopherol, beta-
Synon: METB CAS: 148-03-8
Synon: METB KEGG: C14152
Synon: METB MAPMAN: beta-Tocopherol
Synon: METB InChI: InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
Synon: METB InChIKey: WGVKWNUPNGFDFJ-DQCZWYHMSA-N
Synon: METB CLASS: Terpenoid (Tocopherols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3f8c2bfb-57dc-4f3e-97f5-2e3449974e4a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C31H56O2Si
MW: 488,862
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2642
Num Peaks: 77
 81 57; 83 82; 85 70; 87 46; 91 33; 
 92 21; 93 27; 94 49; 95 59; 96 35; 
 97 46; 105 75; 106 47; 107 12; 108 21; 
 109 43; 115 28; 117 103; 119 32; 121 44; 
 123 45; 124 50; 125 23; 128 47; 129 30; 
 134 33; 135 30; 138 15; 145 66; 151 59; 
 163 54; 165 50; 173 51; 175 14; 177 56; 
 178 49; 179 79; 180 32; 190 10; 191 40; 
 192 39; 193 47; 194 73; 195 54; 196 35; 
 203 28; 207 72; 208 32; 209 74; 210 29; 
 219 56; 220 31; 221 37; 222 1000; 223 872; 
 224 251; 225 61; 233 30; 235 62; 236 38; 
 247 20; 248 19; 249 38; 260 18; 261 42; 
 263 182; 264 59; 279 17; 325 20; 402 28; 
 431 18; 470 22; 480 39; 488 449; 489 200; 
 490 92; 491 29; 

Name: M000000_A299004-101-xxx_NA_1015547_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1015547
Synon: RI MDN35 FAME: PRED
Synon: MST: A299004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A299004-101-xxx_
Synon: MST SEL MASS: 204|217|297|415|91
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e1b9d8ff-c992-49ee-a7b7-730386ffaea4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2643
Num Peaks: 84
 71 8; 72 54; 76 15; 77 157; 78 33; 
 79 111; 80 10; 81 23; 83 8; 85 10; 
 87 8; 89 42; 91 153; 92 15; 93 71; 
 94 8; 95 17; 99 11; 101 46; 102 10; 
 103 176; 104 17; 105 180; 106 29; 107 34; 
 109 23; 113 11; 115 25; 116 36; 117 107; 
 118 11; 119 36; 121 11; 123 25; 127 8; 
 129 124; 130 15; 131 42; 132 11; 133 73; 
 134 11; 135 15; 137 120; 138 19; 139 11; 
 143 34; 144 8; 145 69; 146 10; 151 8; 
 155 10; 157 17; 159 10; 161 11; 163 11; 
 169 11; 173 8; 175 29; 177 8; 183 23; 
 189 59; 190 10; 191 19; 193 10; 203 17; 
 204 1000; 205 195; 206 86; 207 19; 217 193; 
 218 48; 219 23; 221 8; 231 10; 233 10; 
 243 8; 257 13; 297 119; 298 33; 299 15; 
 305 10; 371 8; 415 44; 416 15; 

Name: M000000_A299005-101-xxx_NA_1016701,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1016701,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A299005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A299005-101-xxx_
Synon: MST SEL MASS: 249|323|219|338|273
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aaff0a7d-9b71-40ae-8777-7cce8930a21e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2644
Num Peaks: 48
 72 138; 88 80; 110 118; 112 50; 128 60; 
 161 50; 176 40; 238 20; 249 1000; 250 148; 
 251 80; 253 30; 254 80; 262 20; 281 90; 
 286 20; 316 20; 323 80; 324 30; 340 30; 
 342 40; 355 50; 371 10; 373 30; 374 40; 
 378 20; 382 40; 385 20; 400 30; 403 20; 
 404 20; 416 60; 430 40; 431 20; 445 20; 
 459 30; 461 20; 475 10; 505 20; 509 20; 
 518 20; 522 10; 533 10; 535 20; 536 10; 
 564 40; 584 10; 590 10; 

Name: M000230_A299008-101-xxx_NA_960617,88_TRUE_MDN35_FAME_Spermine [+CO2] (6TMS)
Synon: MST N: Spermine [+CO2] (6TMS)
Synon: RI: 960617,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A299008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A299008-101-xxx_
Synon: MST SEL MASS: 116|174|183|488|160
Synon: METB: M000230_no_preferred
Synon: METB N: 4,9-diaza-1,12-dodecanediamine
Synon: METB N: 4,9-diazadodecane-1,12-diamine
Synon: METB N: Butane-1,4-diamine, N,N'-bis(3-aminopropyl)-
Synon: METB N: Gerontine
Synon: METB N: N,N'-bis(3-aminopropyl)-1,4-butanediamine
Synon: METB N: N,N'-Bis(3-aminopropyl)-1,4-butanediamine
Synon: METB N: N,N'-Bis(3-aminopropyl)-1,4-diaminobutane
Synon: METB N: N,N'-bis(3-aminopropyl)butane-1,4-diamine
Synon: METB N: N.N'- Bis83- aminopropyl)-1.4-butanediamine
Synon: METB N: spermine
Synon: METB N: Spermine
Synon: METB CAS: 71-44-3
Synon: METB KEGG: C00750
Synon: METB MAPMAN: spermine
Synon: METB InChI: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
Synon: METB InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
Synon: METB CLASS: Amine (Poly)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8aa28892-67c8-4fec-8078-a7037c31ab57.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C29H74N4O2Si6
MW: 679,437
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2645
Num Peaks: 91
 85 46; 86 993; 87 61; 88 25; 93 2; 
 96 36; 97 10; 98 82; 99 16; 100 475; 
 101 67; 102 111; 110 42; 112 74; 114 72; 
 115 134; 116 1000; 117 120; 118 28; 128 184; 
 129 57; 130 138; 131 50; 132 18; 133 30; 
 134 4; 138 3; 140 30; 141 15; 142 207; 
 144 190; 145 22; 146 71; 154 58; 156 111; 
 157 89; 158 37; 159 8; 160 262; 161 31; 
 162 14; 163 3; 166 2; 169 19; 170 583; 
 171 89; 172 335; 173 72; 174 714; 175 104; 
 176 42; 178 2; 183 499; 184 91; 185 26; 
 186 86; 188 30; 189 4; 190 4; 196 1; 
 200 80; 201 154; 202 38; 203 12; 214 3; 
 215 7; 216 3; 219 3; 227 3; 230 2; 
 244 2; 245 1; 247 3; 248 7; 260 2; 
 274 11; 285 2; 287 3; 344 4; 345 4; 
 347 5; 357 3; 359 5; 360 1; 439 2; 
 478 1; 488 18; 489 14; 490 20; 491 12; 
 493 2; 

Name: M001132_A299009-101-xxx_NA_1091359,62_TRUE_MDN35_FAME_Progesterone (2MEOX) BP
Synon: MST N: Progesterone (2MEOX) BP
Synon: RI: 1091359,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A299009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A299009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001132_NA_correct
Synon: METB N: (S)-4-Pregnene-3,20-dione
Synon: METB N: (S)-Pregn-4-en-3,20-dione
Synon: METB N: (S)-Progesterone
Synon: METB N: 17alpha-progesterone
Synon: METB N: 4-Pregnene-3,20-dione
Synon: METB N: Agolutin
Synon: METB N: Akrolutin
Synon: METB N: corpus luteum hormone
Synon: METB N: Crinone
Synon: METB N: Delta(4)-pregnene-3,20-dione
Synon: METB N: Gelbkoerperhormon
Synon: METB N: luteohormone
Synon: METB N: pregn-4-ene-3,20-dione
Synon: METB N: Progesteron
Synon: METB N: progesterone
Synon: METB N: Progesterone
Synon: METB CAS: 57-83-0
Synon: METB KEGG: C00410
Synon: METB InChI: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
Synon: METB InChIKey: RJKFOVLPORLFTN-LEKSSAKUSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e4f1b121-dce7-4972-a848-bd420f208535.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H36N2O2
MW: 372,545
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2646
Num Peaks: 287
 70 425; 71 69; 72 44; 76 25; 77 673; 
 78 238; 79 901; 80 258; 81 338; 82 237; 
 83 73; 84 89; 85 29; 86 21; 87 362; 
 88 27; 89 50; 90 29; 91 1000; 92 210; 
 93 504; 94 248; 95 201; 96 113; 97 28; 
 98 54; 99 23; 100 809; 101 56; 102 27; 
 103 126; 104 159; 105 475; 106 197; 107 229; 
 108 170; 109 83; 110 69; 111 22; 112 69; 
 113 90; 114 45; 115 170; 116 104; 117 257; 
 118 161; 119 256; 120 303; 121 155; 122 151; 
 123 68; 124 61; 125 530; 126 166; 127 56; 
 128 113; 129 145; 130 124; 131 228; 132 132; 
 133 134; 134 156; 135 85; 136 111; 137 317; 
 138 178; 139 81; 140 31; 141 62; 142 57; 
 143 128; 144 94; 145 134; 146 115; 150 34; 
 151 220; 152 179; 153 387; 154 73; 155 69; 
 156 57; 157 88; 158 77; 159 62; 160 69; 
 161 33; 162 28; 163 20; 164 23; 165 53; 
 166 58; 167 35; 168 26; 169 52; 170 49; 
 171 52; 172 88; 173 49; 174 57; 175 20; 
 176 24; 177 15; 178 34; 179 18; 180 17; 
 181 30; 182 24; 183 38; 184 33; 185 33; 
 186 41; 187 23; 188 33; 189 19; 190 23; 
 191 10; 192 15; 193 17; 194 15; 195 30; 
 196 25; 197 29; 198 26; 199 20; 200 16; 
 201 11; 202 10; 203 6; 204 11; 205 8; 
 206 19; 207 17; 208 13; 209 25; 210 23; 
 211 26; 212 31; 213 20; 214 13; 215 5; 
 216 10; 217 4; 218 8; 219 7; 220 42; 
 221 18; 222 13; 223 14; 224 20; 225 25; 
 226 40; 227 28; 228 14; 229 5; 230 10; 
 231 4; 232 4; 233 3; 234 8; 235 12; 
 236 14; 237 15; 238 23; 239 12; 240 20; 
 241 16; 242 29; 243 11; 244 5; 245 2; 
 246 5; 247 4; 248 7; 249 4; 250 6; 
 251 12; 252 23; 253 25; 254 33; 255 10; 
 256 7; 257 3; 258 18; 259 6; 260 8; 
 261 4; 262 3; 263 2; 264 3; 265 3; 
 266 7; 267 8; 268 30; 269 22; 270 10; 
 271 4; 272 22; 273 125; 274 27; 275 5; 
 276 3; 277 4; 278 8; 279 5; 280 3; 
 281 6; 282 7; 283 3; 284 12; 285 9; 
 286 109; 287 25; 288 4; 289 1; 290 0; 
 291 1; 292 10; 293 9; 294 11; 295 19; 
 296 7; 297 2; 298 7; 299 5; 300 8; 
 301 3; 302 1; 303 1; 304 0; 305 0; 
 306 0; 307 1; 308 1; 309 24; 310 16; 
 311 15; 312 6; 313 3; 314 1; 315 1; 
 317 1; 320 0; 323 1; 324 6; 325 9; 
 326 9; 327 5; 328 1; 329 1; 330 0; 
 331 0; 332 0; 333 0; 334 0; 335 0; 
 337 0; 338 0; 339 3; 340 9; 341 188; 
 342 85; 343 20; 344 5; 345 1; 346 0; 
 353 0; 355 1; 356 1; 357 23; 358 9; 
 359 2; 360 1; 361 0; 362 0; 363 1; 
 364 0; 365 0; 366 0; 370 0; 371 5; 
 372 163; 373 57; 374 11; 375 1; 380 0; 
 489 0; 525 0; 

Name: M000000_A300001-101-xxx_NA_1018548,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1018548,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A300001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A300001-101-xxx_
Synon: MST SEL MASS: 204|191|433|305|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/150f8364-e67c-4913-831f-832187652123.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2647
Num Peaks: 192
 72 10; 76 1; 81 19; 83 2; 87 5; 
 88 1; 89 10; 90 1; 97 1; 99 1; 
 101 19; 102 5; 103 175; 104 16; 105 3; 
 109 6; 111 8; 113 7; 114 1; 115 6; 
 116 13; 117 36; 118 3; 119 5; 127 3; 
 128 1; 129 189; 130 23; 131 34; 132 6; 
 133 62; 134 8; 135 6; 139 2; 141 3; 
 142 5; 143 39; 144 5; 145 7; 146 2; 
 150 5; 151 3; 153 5; 154 1; 155 13; 
 156 3; 157 17; 158 2; 159 7; 160 1; 
 161 6; 163 7; 164 1; 167 1; 169 36; 
 170 6; 171 5; 172 1; 173 6; 174 1; 
 175 7; 176 1; 177 8; 178 2; 179 1; 
 181 2; 182 1; 183 3; 185 2; 187 2; 
 189 35; 190 17; 191 189; 192 34; 193 16; 
 194 1; 195 1; 199 3; 200 1; 201 2; 
 202 1; 203 13; 204 1000; 205 200; 206 86; 
 207 15; 208 2; 215 6; 216 2; 217 190; 
 218 49; 219 22; 220 5; 221 23; 222 5; 
 223 3; 227 2; 228 1; 229 7; 230 39; 
 231 17; 232 6; 233 8; 234 2; 235 2; 
 236 1; 237 1; 239 2; 240 1; 241 2; 
 242 2; 243 23; 244 7; 245 12; 246 3; 
 247 3; 248 1; 249 1; 251 1; 252 1; 
 254 1; 255 3; 256 1; 257 3; 258 1; 
 259 2; 263 1; 265 16; 266 3; 267 2; 
 271 12; 272 3; 273 2; 275 1; 278 1; 
 289 1; 291 9; 292 3; 293 10; 294 2; 
 295 1; 303 1; 304 5; 305 24; 306 12; 
 307 5; 308 1; 315 1; 316 1; 317 8; 
 318 15; 319 13; 320 5; 321 2; 322 1; 
 323 1; 327 1; 330 1; 331 5; 332 5; 
 333 2; 337 1; 343 7; 344 3; 345 3; 
 346 1; 359 1; 360 2; 361 27; 362 10; 
 363 5; 367 1; 392 1; 393 1; 406 1; 
 407 1; 417 1; 418 1; 419 1; 432 2; 
 433 13; 434 7; 435 3; 436 1; 451 1; 
 507 1; 523 3; 524 2; 525 1; 539 2; 
 540 1; 541 1; 

Name: M000625_A300002-101-xxx_NA_1026998,44_TRUE_MDN35_FAME_Tocopherol, gamma- (1TMS)
Synon: MST N: Tocopherol, gamma- (1TMS)
Synon: RI: 1026998,44
Synon: RI MDN35 FAME: TRUE
Synon: MST: A300002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A300002-101-xxx_
Synon: MST SEL MASS: 488|489|222|223|263
Synon: METB: M000625_gamma-_preferred
Synon: METB N: (2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol
Synon: METB N: (2R)-3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol
Synon: METB N: 7,8-dimethyltocol
Synon: METB N: Chroman-6-ol, 2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-
Synon: METB N: D-gamma-tocopherol
Synon: METB N: gamma-tocopherol
Synon: METB N: Tocopherol
Synon: METB N: Tocopherol, gamma-
Synon: METB CAS: 7616-22-0
Synon: METB KEGG: C02483
Synon: METB MAPMAN: gamma-Tocopherol
Synon: METB InChI: InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
Synon: METB InChIKey: QUEDXNHFTDJVIY-DQCZWYHMSA-N
Synon: METB CLASS: Terpenoid (Tocopherols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b2f2d046-696e-4c51-82f3-7f23353c25fb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C31H56O2Si
MW: 488,862
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2648
Num Peaks: 144
 70 20; 71 168; 72 18; 76 16; 77 61; 
 78 8; 79 37; 81 69; 82 11; 83 55; 
 84 5; 85 29; 86 2; 89 3; 91 54; 
 92 4; 93 13; 95 36; 96 6; 97 33; 
 99 6; 103 14; 104 8; 105 56; 106 8; 
 107 10; 108 3; 109 18; 111 9; 115 14; 
 116 4; 117 14; 119 27; 120 7; 121 13; 
 122 4; 123 10; 124 11; 128 7; 129 14; 
 131 11; 133 12; 134 6; 135 24; 136 3; 
 137 5; 141 3; 143 5; 145 32; 146 7; 
 150 5; 151 17; 152 4; 157 4; 158 4; 
 159 16; 161 8; 163 24; 164 7; 165 19; 
 166 2; 173 17; 175 17; 176 3; 177 26; 
 178 6; 179 60; 180 9; 185 2; 187 6; 
 189 10; 190 5; 191 20; 192 5; 193 35; 
 194 52; 195 22; 201 3; 203 4; 204 3; 
 205 13; 206 6; 207 64; 208 15; 209 65; 
 210 22; 211 6; 214 1; 219 13; 220 9; 
 221 47; 222 761; 223 1000; 224 245; 225 58; 
 229 3; 230 2; 232 4; 233 13; 234 5; 
 235 15; 236 17; 237 11; 245 3; 247 14; 
 248 12; 249 18; 261 20; 263 136; 264 27; 
 265 5; 283 0; 286 1; 306 0; 314 1; 
 321 0; 327 1; 328 0; 332 2; 335 1; 
 343 1; 344 1; 352 1; 377 1; 378 1; 
 381 1; 392 1; 402 2; 416 1; 425 0; 
 430 0; 456 1; 458 0; 461 0; 465 1; 
 479 1; 487 34; 488 456; 489 262; 490 86; 
 491 14; 495 0; 509 1; 556 0; 

Name: M000000_A300003-101-xxx_NA_1019049,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1019049,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A300003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A300003-101-xxx_
Synon: MST SEL MASS: 250|235|361|217|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5c1079e8-8f4d-431c-82aa-5f7a47553a30.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2649
Num Peaks: 82
 70 81; 71 354; 72 152; 76 51; 77 172; 
 78 61; 79 40; 81 182; 83 91; 85 242; 
 87 40; 89 232; 90 40; 91 141; 97 71; 
 99 121; 101 162; 102 61; 103 1000; 104 101; 
 105 71; 109 101; 111 51; 113 91; 115 91; 
 116 51; 117 434; 118 91; 119 81; 121 40; 
 127 51; 129 960; 130 111; 131 323; 132 71; 
 133 364; 134 61; 135 81; 139 40; 141 40; 
 143 121; 145 61; 146 51; 153 40; 155 162; 
 157 152; 161 61; 163 40; 169 899; 170 121; 
 171 81; 175 40; 177 152; 178 61; 183 51; 
 189 121; 191 81; 192 91; 203 81; 217 677; 
 218 141; 219 212; 220 222; 221 61; 229 91; 
 231 51; 235 242; 236 40; 243 414; 244 91; 
 245 81; 250 576; 251 131; 271 323; 272 81; 
 273 40; 319 61; 331 61; 361 889; 362 343; 
 363 152; 412 61; 

Name: M000565_A300004-101-xxx_NA_1020569,12_PRED_MDN35_FAME_Triacontane, n-
Synon: MST N: Triacontane, n-
Synon: RI: 1020569,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A300004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A300004-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|422
Synon: METB: M000565_n-_preferred
Synon: METB N: CH3-[CH2]28-CH3
Synon: METB N: n-triacontane
Synon: METB N: triacontane
Synon: METB N: Triacontane
Synon: METB N: Triacontane, n-
Synon: METB InChI: InChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
Synon: METB InChIKey: JXTPJDDICSTXJX-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/68bfec2e-51d9-45af-bc33-cb29810cc887.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C30H62
MW: 422,814
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2650
Num Peaks: 77
 70 126; 71 1000; 72 55; 79 4; 81 20; 
 82 49; 83 177; 84 65; 85 694; 86 42; 
 95 10; 96 34; 97 168; 98 55; 99 284; 
 100 20; 109 4; 110 18; 111 100; 112 44; 
 113 193; 114 14; 124 14; 125 53; 126 38; 
 127 138; 128 13; 138 10; 139 25; 140 31; 
 141 105; 142 10; 152 8; 153 14; 154 27; 
 155 79; 156 8; 166 5; 167 9; 168 23; 
 169 62; 170 8; 180 4; 181 7; 182 18; 
 183 51; 184 7; 195 4; 196 16; 197 42; 
 198 5; 210 13; 211 34; 212 5; 224 12; 
 225 27; 226 4; 238 12; 239 22; 240 4; 
 252 9; 253 20; 254 4; 266 8; 267 12; 
 280 7; 294 5; 308 4; 309 10; 322 4; 
 323 9; 336 4; 337 9; 351 8; 365 8; 
 379 5; 422 8; 

Name: M000000_A300005-101-xxx_NA_1017880,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1017880,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A300005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A300005-101-xxx_
Synon: MST SEL MASS: 282|354|289|378|193
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9e9def54-72fb-4ad2-a56d-d7ce8e70265c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2651
Num Peaks: 157
 71 32; 76 24; 77 76; 78 32; 81 100; 
 82 24; 84 16; 85 36; 87 16; 89 104; 
 91 152; 92 12; 93 36; 94 12; 97 32; 
 99 20; 101 36; 103 1000; 104 68; 105 356; 
 106 52; 109 60; 111 36; 113 40; 115 20; 
 117 352; 119 340; 120 92; 121 72; 126 20; 
 127 12; 129 812; 130 104; 131 176; 133 292; 
 134 44; 135 36; 139 12; 140 16; 141 24; 
 143 148; 144 24; 145 148; 150 36; 151 16; 
 153 20; 155 228; 157 268; 158 52; 159 44; 
 161 124; 162 12; 163 148; 164 24; 165 24; 
 166 32; 167 16; 169 276; 170 64; 171 128; 
 172 24; 173 108; 174 16; 175 40; 176 72; 
 177 92; 178 20; 181 12; 183 88; 184 16; 
 185 44; 186 12; 187 16; 189 136; 190 80; 
 191 120; 192 88; 193 388; 194 56; 195 16; 
 198 16; 199 124; 200 24; 203 64; 205 124; 
 206 52; 207 60; 208 16; 209 24; 215 12; 
 217 380; 218 188; 219 96; 220 28; 221 52; 
 222 52; 223 32; 224 12; 231 92; 232 44; 
 233 44; 234 100; 235 60; 236 20; 237 12; 
 239 12; 243 200; 244 28; 245 88; 247 64; 
 248 16; 249 52; 250 28; 251 92; 252 20; 
 253 36; 255 16; 257 24; 259 112; 260 20; 
 265 48; 267 108; 271 88; 272 12; 273 76; 
 274 16; 275 12; 277 12; 279 12; 281 56; 
 282 944; 283 164; 284 52; 289 68; 290 16; 
 293 36; 307 24; 309 12; 323 68; 324 60; 
 325 28; 326 16; 331 20; 339 124; 340 36; 
 354 860; 355 216; 356 84; 357 20; 361 204; 
 362 68; 363 40; 378 536; 379 148; 380 76; 
 381 16; 515 12; 

Name: M000000_A300006-101-xxx_NA_1019602,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1019602,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A300006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A300006-101-xxx_
Synon: MST SEL MASS: 217|243|271|319|361
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/badc1ecd-a0b1-4b96-a173-675f8b701eb9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2652
Num Peaks: 39
 79 102; 81 61; 89 61; 95 61; 103 305; 
 117 123; 129 264; 131 61; 133 102; 143 61; 
 155 61; 157 61; 169 284; 170 41; 189 82; 
 191 143; 204 123; 205 82; 206 41; 217 387; 
 218 82; 219 41; 221 61; 229 61; 231 61; 
 243 184; 244 41; 245 41; 260 41; 271 204; 
 272 41; 281 20; 319 82; 331 61; 355 20; 
 361 1000; 362 284; 363 143; 364 41; 

Name: M001134_A300007-101-xxx_NA_1065339_TRUE_MDN35_FAME_Pregn-4-ene-20alpha-ol-3-one (1MEOX) (1TMS) BP
Synon: MST N: Pregn-4-ene-20alpha-ol-3-one (1MEOX) (1TMS) BP
Synon: RI: 1065339
Synon: RI MDN35 FAME: TRUE
Synon: MST: A300007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A300007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001134_NA_correct
Synon: METB N: (20S)-20-hydroxypregn-4-en-3-one
Synon: METB N: (S)-20-Hydroxypregn-4-en-3-one
Synon: METB N: 20alpha-dihydroprogesterone
Synon: METB N: 20alpha-Hydroxy-4-pregnen-3-one
Synon: METB N: 20alpha-Hydroxypregn-4-en-3-one
Synon: METB N: 20alpha-Hydroxyprogesterone
Synon: METB N: dihydroprogesterone
Synon: METB N: Pregn-4-ene-20alpha-ol-3-one
Synon: METB KEGG: C03965
Synon: METB InChI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1
Synon: METB InChIKey: RWBRUCCWZPSBFC-RXRZZTMXSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9c1e3259-2618-4989-9313-500b9311bb3c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H43NO2Si
MW: 417,701
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2653
Num Peaks: 294
 70 8; 71 7; 72 15; 76 23; 77 75; 
 78 19; 79 104; 80 22; 81 47; 82 10; 
 83 6; 84 3; 85 4; 86 1; 87 5; 
 88 1; 89 11; 90 3; 91 114; 92 22; 
 93 68; 94 22; 95 32; 96 8; 97 3; 
 98 2; 99 4; 100 1; 101 11; 102 4; 
 103 20; 104 17; 105 57; 106 19; 107 28; 
 108 13; 109 11; 110 7; 111 3; 112 6; 
 113 3; 114 1; 115 17; 116 12; 117 1000; 
 118 121; 119 72; 120 23; 121 22; 122 18; 
 123 12; 124 8; 125 120; 126 29; 127 7; 
 128 12; 129 20; 130 15; 131 30; 132 14; 
 133 21; 134 11; 135 9; 136 13; 137 75; 
 138 30; 139 10; 140 5; 141 7; 142 6; 
 143 25; 144 12; 145 17; 146 10; 150 3; 
 151 36; 152 15; 153 104; 154 16; 155 8; 
 156 7; 157 12; 158 8; 159 11; 160 7; 
 161 6; 162 4; 163 2; 164 2; 165 3; 
 166 6; 167 4; 168 3; 169 5; 170 5; 
 171 6; 172 8; 173 9; 174 7; 175 6; 
 176 4; 177 1; 178 2; 179 2; 180 2; 
 181 3; 182 2; 183 4; 184 3; 185 4; 
 186 3; 187 4; 188 2; 189 2; 190 2; 
 191 1; 192 1; 193 2; 194 1; 195 3; 
 196 2; 197 3; 198 3; 199 2; 200 2; 
 201 2; 202 1; 203 1; 204 1; 205 1; 
 206 2; 207 2; 208 1; 209 2; 210 2; 
 211 2; 212 2; 213 2; 214 1; 215 1; 
 216 1; 217 0; 218 1; 219 0; 220 0; 
 221 1; 222 1; 223 2; 224 2; 225 2; 
 226 3; 227 2; 228 1; 229 1; 230 0; 
 231 0; 232 0; 233 0; 234 0; 235 0; 
 236 0; 237 1; 238 1; 239 2; 240 2; 
 241 1; 242 1; 243 0; 244 0; 245 0; 
 246 0; 247 0; 248 0; 249 0; 250 0; 
 251 1; 252 1; 253 1; 254 3; 255 1; 
 256 2; 257 0; 258 1; 259 0; 260 0; 
 261 0; 262 0; 263 0; 264 0; 265 1; 
 266 1; 267 1; 268 2; 269 1; 270 3; 
 271 1; 272 1; 273 0; 274 0; 275 0; 
 276 0; 277 0; 278 0; 279 2; 280 3; 
 281 2; 282 1; 283 0; 284 0; 285 0; 
 286 14; 287 4; 288 1; 289 0; 290 0; 
 291 0; 292 0; 293 0; 294 1; 295 1; 
 296 10; 297 3; 298 2; 299 1; 300 1; 
 301 12; 302 3; 303 0; 304 0; 305 0; 
 306 0; 307 0; 308 0; 309 0; 310 0; 
 311 0; 312 3; 313 1; 314 0; 315 0; 
 319 0; 320 0; 321 0; 326 1; 327 2; 
 328 1; 329 0; 330 0; 338 0; 340 0; 
 341 0; 342 1; 343 0; 344 0; 352 0; 
 354 0; 356 0; 357 0; 358 1; 359 0; 
 360 0; 365 0; 368 0; 369 0; 370 1; 
 371 0; 372 0; 373 1; 374 0; 375 0; 
 376 0; 383 0; 384 1; 385 2; 386 2; 
 387 1; 388 0; 389 0; 390 0; 391 0; 
 401 0; 402 2; 403 1; 404 0; 416 1; 
 417 18; 418 9; 419 3; 420 1; 421 0; 
 465 0; 496 0; 544 0; 587 0; 

Name: M001134_A300008-101-xxx_NA_1059412,38_TRUE_MDN35_FAME_Pregn-4-ene-20alpha-ol-3-one (1MEOX) (1TMS) MP
Synon: MST N: Pregn-4-ene-20alpha-ol-3-one (1MEOX) (1TMS) MP
Synon: RI: 1059412,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A300008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A300008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001134_NA_correct
Synon: METB N: (20S)-20-hydroxypregn-4-en-3-one
Synon: METB N: (S)-20-Hydroxypregn-4-en-3-one
Synon: METB N: 20alpha-dihydroprogesterone
Synon: METB N: 20alpha-Hydroxy-4-pregnen-3-one
Synon: METB N: 20alpha-Hydroxypregn-4-en-3-one
Synon: METB N: 20alpha-Hydroxyprogesterone
Synon: METB N: dihydroprogesterone
Synon: METB N: Pregn-4-ene-20alpha-ol-3-one
Synon: METB KEGG: C03965
Synon: METB InChI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1
Synon: METB InChIKey: RWBRUCCWZPSBFC-RXRZZTMXSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/12228660-f967-4b19-abef-64e73ef0e287.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H43NO2Si
MW: 417,701
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2654
Num Peaks: 287
 70 7; 71 6; 72 15; 76 22; 77 74; 
 78 18; 79 102; 80 22; 81 45; 82 10; 
 83 5; 84 2; 85 4; 86 2; 87 4; 
 88 1; 89 10; 90 3; 91 113; 92 22; 
 93 69; 94 23; 95 32; 96 8; 97 3; 
 98 2; 99 4; 100 1; 101 10; 102 4; 
 103 20; 104 16; 105 58; 106 19; 107 28; 
 108 14; 109 11; 110 7; 111 3; 112 6; 
 113 3; 114 1; 115 17; 116 11; 117 1000; 
 118 121; 119 72; 120 24; 121 22; 122 18; 
 123 11; 124 8; 125 124; 126 30; 127 7; 
 128 12; 129 20; 130 14; 131 32; 132 14; 
 133 22; 134 11; 135 9; 136 13; 137 77; 
 138 30; 139 10; 140 5; 141 7; 142 7; 
 143 26; 144 12; 145 18; 146 10; 150 3; 
 151 36; 152 16; 153 108; 154 16; 155 8; 
 156 6; 157 14; 158 9; 159 12; 160 7; 
 161 6; 162 4; 163 2; 164 2; 165 3; 
 166 7; 167 4; 168 3; 169 5; 170 4; 
 171 6; 172 8; 173 10; 174 8; 175 6; 
 176 4; 177 1; 178 3; 179 2; 180 1; 
 181 3; 182 2; 183 4; 184 3; 185 4; 
 186 3; 187 4; 188 2; 189 2; 190 2; 
 191 1; 192 1; 193 2; 194 1; 195 3; 
 196 2; 197 3; 198 3; 199 2; 200 2; 
 201 2; 202 1; 203 1; 204 1; 205 1; 
 206 2; 207 2; 208 1; 209 3; 210 2; 
 211 2; 212 2; 213 2; 214 1; 215 1; 
 216 1; 217 0; 218 1; 219 0; 220 0; 
 221 1; 222 1; 223 2; 224 2; 225 2; 
 226 3; 227 2; 228 1; 229 1; 230 0; 
 231 0; 232 0; 233 0; 234 0; 235 0; 
 236 0; 237 1; 238 1; 239 2; 240 2; 
 241 1; 242 1; 243 0; 244 0; 245 0; 
 246 0; 247 0; 248 0; 249 0; 250 0; 
 251 1; 252 1; 253 1; 254 3; 255 1; 
 256 1; 257 0; 258 1; 259 0; 260 0; 
 261 0; 262 0; 263 0; 264 0; 265 1; 
 266 1; 267 1; 268 2; 269 2; 270 3; 
 271 1; 272 1; 273 0; 274 0; 275 0; 
 276 0; 277 0; 278 0; 279 2; 280 3; 
 281 2; 282 1; 283 0; 284 0; 285 0; 
 286 14; 287 4; 288 1; 289 0; 290 0; 
 291 0; 292 0; 293 0; 294 0; 295 1; 
 296 10; 297 3; 298 2; 299 1; 300 2; 
 301 12; 302 3; 303 0; 304 0; 305 0; 
 306 0; 307 0; 308 0; 310 0; 311 0; 
 312 4; 313 1; 314 0; 315 0; 316 0; 
 318 0; 319 0; 326 2; 327 2; 328 1; 
 329 0; 330 0; 341 0; 342 1; 343 0; 
 344 0; 345 0; 350 0; 355 0; 356 0; 
 357 0; 358 1; 359 0; 360 0; 361 0; 
 365 0; 369 0; 370 1; 371 0; 372 0; 
 373 0; 374 0; 375 0; 383 0; 384 1; 
 385 2; 386 2; 387 1; 388 0; 389 0; 
 390 0; 401 0; 402 2; 403 1; 404 0; 
 405 0; 416 1; 417 19; 418 9; 419 3; 
 420 1; 444 0; 

Name: M000000_A300010-101-xxx_NA_1022648,5_PRED_MDN35_FAME_D300270
Synon: MST N: D300270
Synon: RI: 1022648,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A300010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A300010-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/73a64351-5b82-4e84-8414-e89e248ab921.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2655
Num Peaks: 256
 72 6; 76 14; 77 16; 79 2; 82 0; 
 83 9; 84 1; 85 4; 86 1; 88 4; 
 89 4; 90 2; 91 5; 95 3; 96 6; 
 98 1; 99 5; 100 1; 101 4; 102 39; 
 103 10; 104 1; 107 2; 108 1; 109 1; 
 113 3; 114 1; 115 9; 116 7; 117 7; 
 118 3; 119 3; 121 1; 123 3; 124 4; 
 126 1; 127 6; 128 1; 129 14; 130 6; 
 131 17; 132 1; 133 33; 134 3; 135 11; 
 136 2; 137 1; 138 1; 139 2; 140 1; 
 143 78; 144 6; 145 4; 146 8; 150 4; 
 151 3; 152 1; 157 3; 159 2; 160 3; 
 161 7; 162 1; 163 7; 164 1; 165 2; 
 169 4; 171 4; 174 1; 175 8; 178 1; 
 179 1; 180 1; 183 1; 185 3; 188 3; 
 189 15; 191 39; 192 5; 193 4; 195 1; 
 196 1; 197 2; 201 3; 203 23; 204 21; 
 205 4; 206 2; 207 21; 208 3; 209 1; 
 210 1; 211 1; 215 3; 216 1; 217 115; 
 218 17; 219 1000; 220 179; 221 75; 222 8; 
 223 1; 224 2; 229 3; 231 5; 233 4; 
 234 2; 235 13; 236 10; 237 3; 238 4; 
 243 1; 245 16; 246 3; 247 3; 249 10; 
 250 1; 251 3; 253 1; 254 1; 255 1; 
 257 2; 258 1; 260 1; 261 1; 262 1; 
 263 1; 264 1; 265 1; 273 1; 275 10; 
 277 5; 286 1; 289 0; 291 4; 292 13; 
 293 47; 294 7; 295 3; 297 0; 303 1; 
 304 1; 305 5; 306 2; 307 2; 309 1; 
 310 1; 313 2; 319 2; 321 1; 323 1; 
 327 1; 330 1; 331 3; 333 43; 334 10; 
 335 3; 336 1; 341 1; 344 2; 345 3; 
 346 2; 347 1; 349 1; 350 1; 357 1; 
 359 3; 361 1; 367 2; 369 2; 370 1; 
 372 1; 373 3; 374 1; 375 2; 379 1; 
 380 1; 381 1; 383 2; 386 2; 389 1; 
 390 1; 391 1; 394 1; 397 2; 398 2; 
 403 1; 404 1; 405 1; 418 1; 419 2; 
 420 1; 421 1; 425 1; 430 1; 433 1; 
 438 1; 440 1; 442 1; 443 1; 444 0; 
 447 2; 450 1; 451 1; 453 1; 456 1; 
 457 1; 458 2; 459 1; 460 6; 461 1; 
 465 1; 466 1; 467 1; 472 1; 476 1; 
 477 1; 480 1; 481 2; 483 1; 484 1; 
 488 1; 489 1; 491 2; 494 1; 495 1; 
 498 2; 501 1; 502 1; 505 2; 507 1; 
 515 1; 521 1; 524 1; 529 1; 532 1; 
 538 1; 539 2; 544 1; 546 1; 547 1; 
 553 1; 554 1; 557 2; 559 1; 566 1; 
 568 3; 569 34; 570 18; 571 5; 573 1; 
 574 0; 576 1; 586 1; 590 2; 591 1; 
 594 1; 

Name: M000004_A301001-101-xxx_NA_1007153,25_TRUE_MDN35_FAME_Quinic acid, 4-caffeoyl-, cis- (6TMS)
Synon: MST N: Quinic acid, 4-caffeoyl-, cis- (6TMS)
Synon: RI: 1007153,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A301001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A301001-101-xxx_
Synon: MST SEL MASS: 307|489|324|255|219
Synon: METB: M000004_EZ-_rare
Synon: METB N: 4-Caffeoylchinasäure
Synon: METB N: Cryptochlorogenic acid
Synon: METB N: Cyclohexanecarboxylic acid, 4-[[(2Z)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-
Synon: METB N: Cyclohexanecarboxylic acid, 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)- (9CI)
Synon: METB N: Quinic acid, 4-caffeoyl-
Synon: METB N: Quinic acid, 4-caffeoyl-, cis-
Synon: METB N: Quinic acid, 4-caffeoyl-, EZ-
Synon: METB N: Quinic acid, 4-caffeoyl-, trans-
Synon: METB N: Quinic acid, 4-caffeoyl-, Z-
Synon: METB CAS: 905-99-7
Synon: METB KEGG: not found
Synon: METB MAPMAN: 4-Caffeoylquinate
Synon: METB InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1
Synon: METB InChIKey: GYFFKZTYYAFCTR-NCZKRNLISA-N
Synon: METB CLASS: Conjugate (Phenylpropanoyl, Quinic)
Synon: METB: M000004_Z-_preferred
Synon: METB N: 4-Caffeoylchinasäure
Synon: METB N: Cryptochlorogenic acid
Synon: METB N: Cyclohexanecarboxylic acid, 4-[[(2Z)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-
Synon: METB N: Cyclohexanecarboxylic acid, 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)- (9CI)
Synon: METB N: Quinic acid, 4-caffeoyl-, cis-
Synon: METB N: Quinic acid, 4-caffeoyl-, EZ-
Synon: METB N: Quinic acid, 4-caffeoyl-, trans-
Synon: METB N: Quinic acid, 4-caffeoyl-, Z-
Synon: METB KEGG: not found
Synon: METB InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2-/t11-,12-,14-,16+/m0/s1
Synon: METB InChIKey: GYFFKZTYYAFCTR-MSZAEJNKSA-N
Synon: METB CLASS: Conjugate (Phenylpropanoyl, Quinic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c2090e0f-4228-4cf4-b69d-bfd38006e856.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C34H66O9Si6
MW: 787,396
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2657
Num Peaks: 212
 72 80; 76 48; 77 68; 79 20; 87 17; 
 88 22; 89 45; 90 7; 91 59; 92 11; 
 93 17; 94 9; 95 17; 100 6; 101 71; 
 102 21; 103 67; 104 12; 105 37; 109 11; 
 115 118; 116 44; 117 82; 118 10; 119 24; 
 121 11; 128 11; 129 47; 130 8; 131 86; 
 132 17; 133 136; 134 24; 135 52; 136 8; 
 137 17; 141 77; 142 20; 143 83; 144 16; 
 145 27; 150 11; 151 65; 152 9; 153 11; 
 154 8; 155 19; 156 7; 157 16; 159 10; 
 160 11; 161 25; 162 7; 163 38; 165 20; 
 166 17; 167 79; 168 18; 169 50; 170 8; 
 172 4; 173 9; 174 4; 175 28; 176 5; 
 177 13; 179 20; 181 15; 182 16; 183 51; 
 187 5; 189 25; 190 20; 191 207; 192 53; 
 193 146; 194 28; 195 27; 196 6; 197 6; 
 199 5; 201 8; 203 23; 204 11; 205 15; 
 206 6; 207 19; 208 6; 209 11; 210 5; 
 211 5; 215 39; 216 22; 217 70; 218 23; 
 219 394; 220 66; 221 41; 223 26; 224 7; 
 225 13; 226 4; 227 3; 229 7; 230 5; 
 231 18; 233 26; 234 9; 235 14; 236 14; 
 239 97; 240 34; 241 19; 243 24; 244 8; 
 245 12; 246 5; 247 10; 248 5; 249 39; 
 250 11; 251 9; 253 5; 254 21; 255 590; 
 256 148; 257 117; 258 29; 259 22; 263 6; 
 266 3; 267 73; 268 20; 269 12; 271 9; 
 273 20; 274 6; 277 14; 279 25; 280 35; 
 281 18; 282 8; 283 32; 284 10; 285 12; 
 289 11; 290 10; 291 40; 292 62; 293 35; 
 294 15; 298 4; 299 8; 304 4; 305 32; 
 306 30; 307 1000; 308 271; 309 105; 310 23; 
 311 6; 312 3; 313 6; 314 5; 315 4; 
 320 3; 321 3; 322 3; 324 225; 325 67; 
 326 23; 327 11; 329 14; 330 9; 331 10; 
 332 6; 333 5; 344 5; 347 10; 348 4; 
 355 3; 357 28; 358 10; 359 5; 371 4; 
 372 61; 373 56; 374 26; 375 10; 376 4; 
 377 4; 381 37; 382 12; 383 5; 395 5; 
 396 12; 402 3; 418 3; 419 25; 420 13; 
 421 7; 422 4; 447 25; 448 11; 449 9; 
 470 3; 488 6; 489 45; 490 24; 491 11; 
 579 22; 580 8; 

Name: M000005_A301002-101-xxx_NA_1018727,81_PRED_MDN35_FAME_Quinic acid, 5-caffeoyl-, cis- (6TMS)
Synon: MST N: Quinic acid, 5-caffeoyl-, cis- (6TMS)
Synon: RI: 1018727,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A301002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A301002-101-xxx_
Synon: MST SEL MASS: 307|447|345|255|219
Synon: METB: M000005_Z-_preferred
Synon: METB N: 5-Caffeoylchinasäure
Synon: METB N: Cyclohexanecarboxylic acid, 3-[[(2Z)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1R,3R,4S,5R)-
Synon: METB N: Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1R,3R,4S,5R)-
Synon: METB N: Quinic acid, 5-caffeoyl-
Synon: METB N: Quinic acid, 5-caffeoyl-, cis-
Synon: METB N: Quinic acid, 5-caffeoyl-, EZ-
Synon: METB N: Quinic acid, 5-caffeoyl-, Z-
Synon: METB CAS: 32719-11-2
Synon: METB KEGG: C00852
Synon: METB InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2-/t11-,12-,14+,16-/m1/s1
Synon: METB InChIKey: CWVRJTMFETXNAD-DJTMHQFBSA-N
Synon: METB CLASS: Conjugate (Phenylpropanoyl, Quinic)
Synon: METB: M000005_EZ-_rare
Synon: METB N: 5-Caffeoylchinasäure
Synon: METB N: Cyclohexanecarboxylic acid, 3-[[(2Z)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1R,3R,4S,5R)-
Synon: METB N: Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1R,3R,4S,5R)-
Synon: METB N: Quinic acid, 5-caffeoyl-
Synon: METB N: Quinic acid, 5-caffeoyl-, cis-
Synon: METB N: Quinic acid, 5-caffeoyl-, EZ-
Synon: METB N: Quinic acid, 5-caffeoyl-, Z-
Synon: METB CAS: 342811-68-1
Synon: METB KEGG: C00852
Synon: METB MAPMAN: 5-Caffeoylquinate
Synon: METB InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1
Synon: METB InChIKey: CWVRJTMFETXNAD-NCZKRNLISA-N
Synon: METB CLASS: Conjugate (Phenylpropanoyl, Quinic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cc50f7e3-1cc3-4de4-a8d0-efa9254afda5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C34H66O9Si6
MW: 787,396
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2658
Num Peaks: 115
 70 28; 72 91; 78 15; 89 75; 93 49; 
 94 29; 95 23; 96 7; 98 9; 101 93; 
 103 134; 105 41; 107 12; 109 18; 110 4; 
 114 3; 117 129; 121 16; 127 47; 129 109; 
 131 117; 133 175; 138 6; 139 24; 140 8; 
 145 52; 146 7; 153 13; 155 43; 156 54; 
 163 66; 167 169; 170 5; 178 3; 180 5; 
 182 16; 183 82; 185 11; 187 6; 191 388; 
 192 79; 193 114; 194 30; 196 5; 197 5; 
 198 2; 202 3; 203 46; 204 45; 207 28; 
 208 10; 209 52; 212 3; 219 348; 220 115; 
 222 9; 230 27; 232 5; 239 174; 240 55; 
 252 3; 255 540; 256 138; 257 119; 258 46; 
 266 3; 272 2; 275 5; 276 3; 281 18; 
 283 38; 292 61; 302 3; 304 15; 307 1000; 
 308 262; 309 114; 310 18; 313 44; 314 15; 
 315 9; 324 100; 329 29; 343 6; 344 15; 
 345 598; 346 210; 347 107; 348 26; 349 6; 
 354 2; 357 29; 365 3; 377 2; 383 5; 
 384 2; 396 22; 397 39; 398 15; 399 9; 
 400 2; 421 10; 423 2; 429 2; 435 1; 
 446 8; 447 116; 448 48; 449 23; 450 8; 
 451 2; 455 1; 463 2; 467 3; 472 5; 

Name: M000000_A301003-101-xxx_NA_1020984,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1020984,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A301003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A301003-101-xxx_
Synon: MST SEL MASS: 140|361|169|217|271
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/20c4b46d-7f5f-4aa7-b449-4dcf021b7490.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2659
Num Peaks: 33
 87 48; 90 52; 103 196; 114 35; 117 103; 
 129 199; 131 64; 133 73; 140 1000; 141 44; 
 143 29; 157 39; 169 163; 171 22; 188 25; 
 189 73; 191 83; 203 24; 205 42; 217 267; 
 218 66; 219 29; 229 27; 231 24; 243 89; 
 245 25; 271 87; 272 23; 319 38; 331 23; 
 361 360; 362 118; 363 54; 

Name: M000000_A301004-101-xxx_NA_1020891,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1020891,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A301004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A301004-101-xxx_
Synon: MST SEL MASS: 217|243|271|319|361
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2520df9f-4fad-43de-8f1f-a19969e47837.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2660
Num Peaks: 241
 70 33; 71 66; 76 88; 77 58; 78 8; 
 79 90; 80 60; 81 145; 82 151; 83 107; 
 84 22; 85 58; 86 11; 87 41; 88 8; 
 89 96; 90 16; 91 33; 92 5; 93 22; 
 94 101; 95 104; 96 384; 97 104; 98 14; 
 99 33; 100 8; 101 52; 102 11; 103 348; 
 104 33; 105 38; 106 8; 107 27; 108 25; 
 109 19; 110 44; 111 22; 112 8; 113 58; 
 114 11; 115 33; 116 25; 117 142; 118 16; 
 119 25; 120 36; 121 8; 122 55; 123 22; 
 124 58; 125 14; 126 5; 127 19; 128 3; 
 129 392; 130 49; 131 96; 132 16; 133 148; 
 134 19; 135 22; 136 3; 137 3; 139 16; 
 140 8; 141 22; 142 16; 143 71; 144 11; 
 145 41; 150 14; 151 11; 152 3; 153 14; 
 154 11; 155 58; 156 88; 157 90; 158 14; 
 159 19; 160 5; 161 16; 162 3; 163 33; 
 164 5; 165 5; 166 3; 167 8; 168 3; 
 169 290; 170 60; 171 90; 172 14; 173 19; 
 174 5; 175 14; 176 3; 177 16; 178 3; 
 179 3; 181 5; 182 3; 183 22; 184 3; 
 185 14; 186 3; 187 5; 188 3; 189 99; 
 190 16; 191 230; 192 38; 193 19; 194 3; 
 196 3; 197 3; 198 3; 199 8; 200 3; 
 201 11; 202 3; 203 68; 204 151; 205 104; 
 206 25; 211 3; 212 3; 213 3; 214 5; 
 215 19; 216 3; 217 1000; 218 301; 219 121; 
 220 30; 225 3; 227 11; 228 3; 229 71; 
 230 33; 231 68; 232 33; 233 22; 234 5; 
 235 5; 236 8; 237 3; 238 3; 239 3; 
 241 22; 242 5; 243 186; 244 47; 245 58; 
 246 16; 247 22; 248 5; 249 11; 250 3; 
 251 3; 253 3; 255 8; 257 30; 258 5; 
 259 27; 260 41; 261 14; 262 5; 263 5; 
 266 3; 271 181; 272 41; 273 25; 274 5; 
 275 5; 276 3; 277 5; 278 3; 287 3; 
 288 3; 289 8; 291 22; 292 8; 293 5; 
 294 3; 303 5; 304 3; 305 33; 306 16; 
 307 8; 308 3; 309 3; 313 3; 317 8; 
 318 5; 319 85; 320 22; 321 14; 322 3; 
 323 3; 331 60; 332 19; 333 14; 334 5; 
 335 3; 338 5; 345 11; 346 3; 347 8; 
 348 3; 349 3; 350 3; 351 3; 353 3; 
 361 841; 362 252; 363 121; 364 27; 365 8; 
 366 3; 368 5; 377 3; 379 3; 393 5; 
 394 3; 405 5; 406 3; 435 8; 436 3; 
 437 3; 450 19; 451 8; 452 5; 453 3; 
 460 5; 474 8; 475 3; 476 3; 482 3; 
 483 3; 

Name: M000000_A301005-101-xxx_NA_1022981,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1022981,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A301005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A301005-101-xxx_
Synon: MST SEL MASS: 204|361|433|305|191
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7db90370-25b5-44e2-9f8c-614bd6f0f74e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2661
Num Peaks: 43
 103 79; 117 16; 129 92; 130 12; 131 16; 
 133 31; 143 17; 157 12; 169 17; 189 23; 
 191 184; 192 30; 193 16; 204 1000; 205 182; 
 206 83; 207 27; 217 177; 218 43; 219 19; 
 221 17; 230 42; 231 14; 243 23; 265 20; 
 271 14; 291 10; 293 20; 305 31; 306 10; 
 307 8; 318 21; 319 20; 320 9; 331 9; 
 343 10; 361 43; 362 13; 363 9; 433 26; 
 434 11; 435 9; 523 9; 

Name: M001136_A301006-101-xxx_NA_960436_TRUE_MDN35_FAME_N,N'-Diacetylchitobiose (1MEOX) (6TMS) MP
Synon: MST N: N,N'-Diacetylchitobiose (1MEOX) (6TMS) MP
Synon: RI: 960436
Synon: RI MDN35 FAME: TRUE
Synon: MST: A301006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A301006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001136_NA_correct
Synon: METB N: 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-aldehydo-D-glucose
Synon: METB N: 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucose
Synon: METB N: bis(N-acetyl)chitobiose
Synon: METB N: di-N-acetylchitobiose
Synon: METB N: N,N'-diacetylchitobiose
Synon: METB N: N,N'-Diacetylchitobiose
Synon: METB N: N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-aldehydo-D-glucosamine
Synon: METB InChI: InChI=1S/C16H28N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h3,8-16,20-21,24-27H,4-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9+,10+,11+,12+,13+,14+,15+,16-/m0/s1
Synon: METB InChIKey: PLJAKLUDUPBLGD-VLWZLFBZSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/54ad928a-0279-4551-be73-6e30a0d56260.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C35H79N3O11Si6
MW: 886,529
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2662
Num Peaks: 334
 70 46; 71 23; 72 91; 76 72; 77 90; 
 78 9; 79 23; 80 49; 81 151; 82 47; 
 83 35; 84 69; 85 40; 86 64; 87 48; 
 88 19; 89 327; 90 29; 91 18; 92 7; 
 93 10; 94 16; 95 17; 96 231; 97 31; 
 98 18; 99 45; 100 152; 101 125; 102 200; 
 103 652; 104 65; 105 82; 106 23; 107 9; 
 108 26; 109 25; 110 18; 111 29; 112 22; 
 113 63; 114 278; 115 130; 116 411; 117 620; 
 118 82; 119 49; 120 17; 121 6; 122 24; 
 123 5; 124 6; 125 8; 126 22; 127 39; 
 128 60; 129 399; 130 161; 131 163; 132 102; 
 133 246; 134 37; 135 25; 136 9; 137 13; 
 138 9; 139 15; 140 30; 141 34; 142 54; 
 143 125; 144 262; 145 75; 146 22; 150 36; 
 151 13; 152 22; 153 42; 154 33; 155 63; 
 156 180; 157 107; 158 60; 159 231; 160 38; 
 161 21; 162 11; 163 33; 164 6; 165 6; 
 166 13; 167 16; 168 65; 169 126; 170 72; 
 171 62; 172 81; 173 74; 174 32; 175 17; 
 176 4; 177 11; 178 7; 179 8; 180 21; 
 181 22; 182 34; 183 33; 184 37; 185 15; 
 186 37; 187 22; 188 30; 189 78; 190 31; 
 191 158; 192 32; 193 19; 194 17; 195 17; 
 196 21; 197 12; 198 33; 199 15; 200 12; 
 201 282; 202 84; 203 48; 204 214; 205 181; 
 206 49; 207 38; 208 7; 209 8; 210 31; 
 211 9; 212 6; 213 17; 214 22; 215 23; 
 216 35; 217 594; 218 139; 219 61; 220 14; 
 221 33; 222 16; 223 6; 224 5; 225 3; 
 226 4; 227 17; 228 16; 229 43; 230 153; 
 231 79; 232 57; 233 37; 234 11; 235 4; 
 236 2; 237 3; 238 4; 239 4; 240 12; 
 241 15; 242 42; 243 98; 244 67; 245 1000; 
 246 321; 247 115; 248 23; 249 5; 251 14; 
 252 3; 253 3; 254 8; 255 7; 256 12; 
 257 16; 258 156; 259 56; 260 24; 261 6; 
 262 3; 263 5; 264 1; 265 3; 266 1; 
 267 4; 268 7; 269 9; 270 28; 271 55; 
 272 23; 273 11; 274 12; 275 7; 276 3; 
 277 2; 278 2; 279 1; 281 4; 282 7; 
 283 4; 284 16; 285 9; 286 8; 287 3; 
 288 7; 289 2; 290 2; 291 7; 292 3; 
 293 13; 294 4; 295 5; 296 2; 298 4; 
 300 13; 301 3; 302 3; 303 9; 304 4; 
 305 7; 306 3; 309 4; 310 6; 311 5; 
 312 17; 313 4; 314 4; 315 6; 316 3; 
 317 4; 318 4; 319 22; 320 8; 321 3; 
 324 1; 327 1; 328 2; 329 2; 330 6; 
 331 7; 332 9; 333 5; 334 3; 335 1; 
 341 7; 342 2; 343 3; 344 2; 345 3; 
 346 9; 347 11; 348 3; 354 1; 356 1; 
 358 5; 359 6; 360 44; 361 34; 362 14; 
 363 4; 368 1; 369 1; 371 1; 372 9; 
 373 42; 374 43; 375 17; 376 6; 377 2; 
 383 1; 384 1; 386 1; 387 1; 389 0; 
 390 1; 394 0; 399 3; 400 4; 401 10; 
 402 142; 403 59; 404 25; 405 6; 417 2; 
 422 1; 423 0; 424 0; 430 1; 431 8; 
 432 4; 434 1; 446 0; 448 3; 449 3; 
 461 1; 462 10; 463 67; 464 38; 465 19; 
 466 5; 474 0; 489 2; 490 3; 491 13; 
 492 67; 493 40; 494 18; 495 4; 496 1; 
 506 0; 510 1; 518 0; 520 2; 521 16; 
 522 11; 523 4; 524 1; 533 0; 538 1; 
 552 1; 553 0; 566 1; 567 2; 568 1; 
 569 1; 579 1; 580 2; 581 2; 

Name: M000000_A302001-101-xxx_NA_1024868,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1024868,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A302001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A302001-101-xxx_
Synon: MST SEL MASS: 324|361|450|309|243
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9125d75a-d162-43a1-898f-7d3d93f8e25c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2664
Num Peaks: 101
 77 26; 85 20; 89 60; 91 52; 99 32; 
 101 52; 102 24; 103 561; 104 58; 105 45; 
 109 78; 113 37; 115 75; 116 71; 117 210; 
 119 114; 129 592; 130 89; 131 214; 133 201; 
 134 48; 141 21; 143 78; 144 18; 155 77; 
 156 18; 157 101; 159 30; 161 77; 162 65; 
 169 502; 170 72; 171 51; 177 32; 181 18; 
 183 31; 187 25; 189 102; 191 210; 192 67; 
 193 46; 199 20; 201 20; 203 75; 204 240; 
 205 185; 206 48; 207 57; 217 792; 218 186; 
 219 105; 221 78; 222 27; 227 22; 229 90; 
 230 27; 231 73; 232 74; 233 33; 234 21; 
 235 75; 236 25; 237 30; 241 30; 243 315; 
 244 72; 245 71; 246 18; 247 23; 251 38; 
 252 48; 253 21; 257 26; 259 18; 271 267; 
 272 62; 273 36; 289 17; 291 18; 293 70; 
 294 67; 295 31; 305 31; 309 123; 310 32; 
 319 82; 320 26; 323 23; 324 1000; 325 267; 
 326 101; 327 24; 331 63; 332 24; 361 707; 
 362 223; 363 104; 364 24; 450 169; 451 70; 
 452 36; 

Name: M000000_A302002-101-xxx_NA_1024975,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1024975,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A302002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A302002-101-xxx_
Synon: MST SEL MASS: 246|361|158|204|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8d4071f7-6ee8-4d96-af97-bb04c4c51b48.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2665
Num Peaks: 63
 72 33; 76 24; 81 29; 87 17; 89 36; 
 101 38; 103 357; 104 38; 105 19; 106 105; 
 116 29; 117 98; 118 17; 119 14; 129 202; 
 130 43; 131 55; 133 74; 142 17; 143 52; 
 144 14; 145 38; 146 19; 154 7; 155 45; 
 156 12; 157 33; 158 160; 169 107; 170 19; 
 173 17; 189 55; 190 14; 191 74; 192 19; 
 194 29; 203 24; 204 164; 205 50; 206 64; 
 217 152; 218 45; 220 14; 222 52; 230 24; 
 231 24; 232 19; 243 50; 244 17; 245 38; 
 246 1000; 247 205; 248 52; 260 26; 271 36; 
 291 12; 294 31; 349 14; 350 19; 360 14; 
 361 114; 362 38; 363 14; 

Name: M000000_A302003-101-xxx_NA_1026188_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1026188
Synon: RI MDN35 FAME: PRED
Synon: MST: A302003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A302003-101-xxx_
Synon: MST SEL MASS: 412|361|217|450|271
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6eb988e3-a99d-4684-b20b-29e457a0d83f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2666
Num Peaks: 37
 77 159; 79 529; 100 159; 103 630; 117 265; 
 129 630; 131 212; 133 317; 143 106; 155 106; 
 157 106; 169 370; 189 106; 191 317; 204 476; 
 205 159; 207 265; 217 1000; 218 212; 219 106; 
 221 159; 229 106; 235 159; 243 317; 244 106; 
 271 265; 272 53; 319 106; 327 53; 331 106; 
 361 841; 362 212; 363 106; 412 529; 413 159; 
 414 106; 450 106; 

Name: M000000_A302004-101-xxx_NA_1027804,94_PRED_MDN35_FAME_D302190
Synon: MST N: D302190
Synon: RI: 1027804,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A302004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A302004-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/befbfd16-38fb-4c15-8498-0cf160ec8b3a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2667
Num Peaks: 365
 70 4; 71 3; 72 13; 76 21; 77 19; 
 78 4; 79 5; 81 6; 83 19; 84 4; 
 85 3; 86 1; 87 5; 88 10; 89 4; 
 90 3; 91 5; 92 2; 93 5; 94 1; 
 96 3; 97 2; 98 3; 99 7; 100 2; 
 101 11; 102 46; 103 23; 104 4; 105 15; 
 106 2; 107 8; 109 4; 113 8; 114 2; 
 115 12; 116 5; 117 12; 118 5; 119 6; 
 121 3; 124 2; 125 2; 126 3; 127 8; 
 128 3; 129 30; 130 13; 131 21; 132 2; 
 133 50; 134 6; 135 12; 136 3; 137 2; 
 138 1; 139 3; 141 3; 142 2; 143 91; 
 144 19; 145 9; 146 6; 150 3; 151 3; 
 154 1; 157 14; 158 1; 159 4; 160 6; 
 161 9; 163 3; 164 4; 166 1; 167 2; 
 168 3; 169 7; 170 1; 171 5; 172 2; 
 173 5; 175 13; 176 5; 177 5; 178 2; 
 179 5; 181 2; 183 7; 185 4; 186 1; 
 187 2; 188 2; 189 20; 190 4; 191 57; 
 192 14; 193 8; 194 1; 195 4; 198 1; 
 199 3; 201 6; 202 2; 203 29; 204 33; 
 205 12; 206 5; 207 15; 208 5; 209 5; 
 210 1; 211 4; 212 2; 213 3; 214 2; 
 215 5; 216 1; 217 127; 218 24; 219 1000; 
 220 187; 221 86; 222 11; 223 5; 224 4; 
 225 4; 226 2; 227 1; 228 1; 229 7; 
 230 3; 231 5; 233 4; 234 2; 235 6; 
 236 10; 237 5; 238 7; 239 2; 240 2; 
 243 3; 244 1; 245 26; 246 4; 247 4; 
 248 1; 249 10; 250 4; 251 3; 252 2; 
 253 1; 254 1; 257 6; 259 2; 260 3; 
 261 3; 263 3; 264 2; 265 1; 270 0; 
 273 2; 276 4; 277 5; 278 3; 279 3; 
 281 5; 282 2; 283 1; 284 2; 288 2; 
 289 2; 290 5; 291 7; 292 16; 293 42; 
 294 9; 295 6; 296 2; 297 2; 299 1; 
 305 9; 306 4; 307 4; 308 6; 309 2; 
 310 1; 311 1; 314 1; 315 1; 316 2; 
 317 3; 318 2; 319 4; 320 1; 321 3; 
 322 1; 327 2; 329 2; 330 1; 331 10; 
 332 4; 333 39; 334 15; 335 5; 336 5; 
 340 2; 344 2; 345 5; 346 1; 347 3; 
 348 1; 350 3; 353 1; 357 1; 359 3; 
 360 2; 361 9; 362 2; 364 1; 367 1; 
 371 1; 373 6; 374 3; 375 5; 380 2; 
 381 3; 382 4; 383 2; 385 1; 386 2; 
 387 1; 388 0; 389 4; 390 1; 391 1; 
 396 1; 400 2; 401 1; 404 2; 405 4; 
 409 1; 410 2; 412 3; 413 1; 414 1; 
 417 2; 419 5; 424 2; 425 1; 430 1; 
 431 1; 434 2; 435 1; 436 4; 437 2; 
 438 2; 439 3; 442 2; 443 3; 444 1; 
 445 2; 446 2; 447 6; 451 3; 452 2; 
 454 2; 455 2; 456 3; 457 2; 458 2; 
 459 1; 460 2; 461 1; 463 3; 464 2; 
 465 3; 466 2; 467 2; 468 3; 469 3; 
 470 2; 471 1; 473 4; 474 2; 475 1; 
 476 3; 477 3; 479 3; 480 2; 481 1; 
 483 2; 484 2; 485 1; 487 0; 488 3; 
 489 2; 490 2; 491 5; 494 2; 500 0; 
 502 3; 504 2; 505 2; 508 1; 509 4; 
 510 2; 512 2; 514 2; 515 1; 516 1; 
 518 4; 519 2; 520 4; 521 3; 523 1; 
 524 0; 526 2; 527 1; 531 1; 532 1; 
 536 1; 538 4; 539 3; 540 1; 541 1; 
 542 1; 545 3; 547 1; 548 2; 549 1; 
 550 3; 552 2; 553 0; 554 2; 555 0; 
 557 1; 559 2; 562 3; 565 4; 566 2; 
 567 3; 568 3; 569 34; 570 23; 571 7; 
 572 2; 573 2; 574 1; 575 1; 576 3; 
 578 2; 579 1; 580 1; 582 1; 583 3; 
 584 2; 586 0; 587 1; 591 3; 593 1; 
 594 1; 596 1; 597 1; 598 2; 600 1; 

Name: M000000_A302005-101-xxx_NA_1025403,81_PRED_MDN35_FAME_3',5'-Cyclic-AMP_2TMS
Synon: MST N: 3',5'-Cyclic-AMP_2TMS
Synon: RI: 1025403,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A302005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A302005-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bb4eaa66-7d12-4549-8395-d58d551c82d9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2668
Num Peaks: 326
 70 38; 71 28; 72 57; 76 36; 77 93; 
 78 16; 79 40; 80 22; 81 107; 82 18; 
 83 26; 84 28; 85 38; 86 18; 87 16; 
 88 10; 89 40; 90 8; 91 24; 92 34; 
 93 26; 94 24; 95 24; 96 32; 97 105; 
 98 22; 99 55; 100 81; 101 89; 102 22; 
 103 40; 104 10; 105 26; 106 20; 107 47; 
 108 190; 109 49; 110 12; 111 36; 112 20; 
 113 24; 114 10; 115 34; 116 38; 117 43; 
 118 14; 119 85; 120 22; 121 77; 122 8; 
 123 51; 124 10; 125 99; 126 32; 127 45; 
 128 14; 129 111; 130 24; 131 36; 132 8; 
 133 289; 134 57; 135 379; 136 763; 137 186; 
 138 34; 139 26; 140 186; 141 53; 142 121; 
 143 152; 144 28; 145 34; 146 24; 150 18; 
 151 28; 152 6; 153 132; 154 26; 155 130; 
 156 26; 157 20; 158 34; 159 16; 160 16; 
 161 16; 162 18; 163 26; 164 870; 165 89; 
 166 16; 167 30; 168 22; 169 494; 170 95; 
 171 55; 172 16; 173 18; 174 26; 175 20; 
 176 22; 177 38; 178 18; 179 38; 180 8; 
 181 65; 182 12; 183 28; 184 6; 185 16; 
 186 28; 187 16; 188 24; 189 20; 190 18; 
 191 40; 192 63; 193 99; 194 26; 195 81; 
 196 16; 197 36; 198 6; 199 6; 200 6; 
 201 8; 202 20; 203 12; 204 14; 205 45; 
 206 38; 207 182; 208 103; 209 61; 210 20; 
 211 1000; 212 154; 213 107; 214 103; 215 16; 
 216 6; 217 10; 218 16; 219 6; 220 162; 
 221 65; 222 26; 223 14; 224 4; 225 310; 
 226 57; 227 206; 228 40; 229 24; 230 16; 
 231 55; 232 34; 233 20; 234 53; 235 16; 
 236 18; 237 28; 238 4; 239 4; 240 4; 
 241 20; 242 4; 243 379; 244 65; 245 36; 
 246 14; 247 8; 248 12; 249 36; 250 148; 
 251 43; 252 10; 253 16; 254 4; 255 10; 
 256 8; 257 4; 258 6; 259 6; 260 14; 
 261 8; 262 45; 263 18; 264 4; 265 281; 
 266 59; 267 38; 268 14; 269 14; 270 6; 
 271 12; 272 14; 273 2; 274 8; 275 10; 
 276 12; 277 6; 278 8; 279 6; 280 6; 
 281 162; 282 45; 283 34; 284 6; 285 63; 
 286 16; 287 10; 288 22; 289 4; 290 12; 
 291 4; 292 2; 293 6; 295 30; 296 8; 
 297 8; 298 4; 299 186; 300 55; 301 28; 
 302 34; 303 71; 304 34; 305 10; 306 239; 
 307 47; 308 16; 309 6; 310 389; 311 109; 
 312 45; 313 18; 314 34; 315 12; 316 4; 
 318 2; 320 4; 321 4; 322 2; 323 28; 
 324 10; 325 10; 326 6; 327 10; 328 2; 
 329 2; 330 2; 335 2; 337 2; 338 53; 
 339 18; 340 6; 341 12; 342 6; 343 6; 
 344 2; 345 4; 346 2; 348 2; 354 2; 
 355 10; 356 6; 357 2; 358 2; 359 73; 
 360 24; 361 20; 362 2; 363 2; 370 4; 
 373 34; 374 12; 375 10; 376 2; 377 2; 
 379 2; 382 2; 383 63; 384 24; 385 8; 
 386 4; 387 2; 388 2; 389 2; 401 2; 
 402 2; 403 2; 413 2; 415 4; 416 2; 
 417 2; 419 2; 429 2; 430 2; 431 2; 
 433 22; 434 8; 435 6; 436 2; 440 2; 
 447 16; 448 4; 449 2; 450 2; 458 221; 
 459 61; 460 30; 461 6; 472 2; 473 6; 
 475 4; 489 2; 490 2; 507 4; 508 2; 
 509 2; 521 2; 522 2; 523 2; 533 2; 
 582 2; 

Name: M000000_A303001-101-xxx_NA_1026561,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1026561,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A303001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A303001-101-xxx_
Synon: MST SEL MASS: 204|259|461|349|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/39adb563-b443-45ac-a80d-faaaae7acf59.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2670
Num Peaks: 41
 83 50; 85 10; 101 10; 103 70; 113 10; 
 115 20; 116 20; 117 30; 119 40; 129 108; 
 132 10; 133 30; 141 10; 143 10; 145 10; 
 157 30; 161 20; 169 20; 171 10; 175 10; 
 177 10; 189 30; 191 20; 199 10; 201 60; 
 204 1000; 205 178; 206 100; 217 198; 218 30; 
 219 20; 231 10; 243 20; 244 10; 259 70; 
 260 10; 261 10; 305 10; 327 10; 349 10; 
 461 10; 

Name: M001138_A303002-101-xxx_NA_1068767,38_TRUE_MDN35_FAME_Progesterone, 17alpha-hydroxy- (2MEOX) (1TMS) MP
Synon: MST N: Progesterone, 17alpha-hydroxy- (2MEOX) (1TMS) MP
Synon: RI: 1068767,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A303002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A303002-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001138_NA_correct
Synon: METB N: 17A-Hydroxyprogesteron
Synon: METB N: 17alpha-Hydroxy-4-pregnene-3,20-dione
Synon: METB N: 17alpha-hydroxyprogesterone
Synon: METB N: 17alpha-Hydroxy-progesterone
Synon: METB N: 17-Hydroxypregn-4-en-3,20-dione
Synon: METB N: 17-hydroxypregn-4-ene-3,20-dione
Synon: METB N: 17-hydroxyprogesterone
Synon: METB N: 4-Pregnen-17alpha-ol-3,20-dione
Synon: METB N: delta(4)-Pregnene-17alpha-ol-3,20-dione
Synon: METB N: hidroxiprogesterona
Synon: METB N: hydroxyprogesterone
Synon: METB N: hydroxyprogesteronum
Synon: METB N: Pregn-4-ene-3,20-dione-17-ol
Synon: METB N: Progesterone, 17alpha-hydroxy-
Synon: METB CAS: 68-96-2
Synon: METB KEGG: C01176
Synon: METB InChI: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
Synon: METB InChIKey: DBPWSSGDRRHUNT-CEGNMAFCSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c2d1c0c3-9775-4874-b40f-41da5142f176.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H44N2O3Si
MW: 460,726
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2671
Num Peaks: 303
 70 165; 71 64; 76 49; 77 576; 78 172; 
 79 828; 80 180; 81 276; 82 176; 83 84; 
 84 86; 85 88; 86 115; 91 1000; 92 142; 
 93 497; 94 173; 95 227; 96 73; 97 44; 
 98 38; 99 86; 100 134; 101 94; 102 26; 
 103 170; 104 183; 105 442; 106 170; 107 266; 
 108 189; 109 104; 110 89; 111 51; 112 134; 
 113 98; 114 86; 115 223; 116 142; 117 397; 
 118 267; 119 296; 120 266; 121 212; 122 149; 
 123 106; 124 49; 125 195; 126 83; 127 51; 
 128 185; 129 257; 130 109; 131 363; 132 198; 
 133 133; 134 148; 137 249; 138 127; 139 26; 
 140 71; 141 116; 143 242; 144 129; 145 196; 
 146 142; 150 72; 151 168; 152 121; 153 202; 
 154 182; 156 366; 159 111; 160 106; 161 43; 
 162 43; 163 29; 164 35; 165 79; 166 29; 
 168 93; 169 145; 170 336; 171 142; 172 239; 
 173 79; 174 63; 175 86; 176 62; 177 52; 
 180 39; 181 55; 183 121; 184 87; 185 129; 
 186 119; 187 55; 188 265; 190 73; 191 26; 
 192 46; 193 51; 194 45; 195 52; 196 31; 
 198 60; 199 47; 203 9; 204 16; 205 14; 
 206 34; 207 45; 209 66; 211 55; 212 36; 
 213 19; 214 37; 215 23; 216 26; 218 20; 
 219 10; 220 38; 221 27; 223 35; 224 108; 
 226 96; 229 18; 231 38; 232 20; 233 12; 
 234 16; 237 35; 238 25; 239 26; 240 31; 
 241 22; 242 101; 243 25; 247 29; 248 14; 
 249 23; 251 62; 252 52; 254 21; 255 20; 
 256 45; 258 16; 260 14; 261 36; 262 30; 
 264 35; 265 16; 266 21; 267 72; 270 10; 
 273 184; 274 72; 276 41; 278 17; 279 8; 
 280 24; 281 31; 282 22; 283 18; 284 34; 
 285 9; 286 10; 288 16; 289 1; 291 15; 
 292 19; 293 57; 294 13; 295 18; 296 10; 
 297 35; 298 29; 299 18; 304 26; 305 23; 
 306 33; 308 46; 309 26; 311 46; 312 25; 
 315 14; 316 8; 317 174; 318 29; 319 32; 
 320 19; 321 8; 322 14; 324 22; 326 36; 
 328 3; 329 3; 331 8; 332 7; 333 11; 
 334 11; 335 6; 336 9; 337 16; 339 144; 
 340 60; 341 25; 342 16; 343 12; 345 20; 
 346 4; 347 13; 348 1; 350 12; 351 6; 
 353 21; 355 25; 356 5; 357 24; 358 7; 
 359 5; 360 1; 361 19; 362 4; 363 1; 
 366 14; 367 2; 368 13; 369 14; 370 30; 
 371 33; 372 22; 373 25; 375 6; 378 10; 
 379 5; 382 5; 383 19; 385 21; 387 21; 
 388 10; 389 10; 390 10; 391 10; 392 13; 
 394 1; 395 15; 397 11; 398 43; 399 43; 
 400 13; 401 14; 402 8; 403 3; 404 6; 
 405 12; 408 2; 409 2; 411 3; 413 7; 
 415 4; 419 9; 421 6; 423 3; 424 14; 
 425 8; 427 12; 428 19; 429 410; 430 245; 
 431 105; 437 1; 438 0; 441 18; 446 8; 
 447 18; 448 8; 449 28; 453 6; 454 4; 
 455 8; 456 1; 458 9; 460 36; 461 18; 
 462 21; 463 5; 471 11; 473 1; 474 2; 
 475 9; 477 10; 493 2; 494 5; 495 1; 
 514 4; 532 1; 534 5; 536 1; 538 1; 
 555 6; 563 9; 600 2; 

Name: M000000_A303004-101-xxx_NA_1032385,75_PRED_MDN35_FAME_D310830
Synon: MST N: D310830
Synon: RI: 1032385,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A303004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A303004-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/00098f28-6451-47e1-8152-630fe14877cf.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2672
Num Peaks: 271
 70 3; 71 8; 72 21; 76 21; 77 20; 
 79 7; 81 2; 83 12; 84 2; 85 14; 
 87 4; 88 9; 89 32; 90 5; 91 11; 
 92 5; 93 4; 95 4; 99 15; 101 23; 
 102 60; 103 13; 104 5; 106 3; 108 6; 
 110 6; 114 5; 115 17; 117 84; 118 11; 
 119 10; 127 10; 128 3; 129 25; 130 11; 
 131 46; 133 82; 134 10; 135 8; 143 216; 
 144 19; 145 142; 146 20; 150 2; 151 4; 
 152 3; 153 7; 160 6; 161 16; 163 12; 
 165 3; 166 2; 169 4; 171 38; 172 6; 
 174 3; 175 14; 176 6; 179 9; 180 6; 
 182 2; 184 7; 185 6; 187 2; 189 54; 
 190 33; 191 62; 192 21; 193 4; 196 2; 
 197 2; 199 4; 200 4; 201 8; 202 6; 
 203 16; 204 27; 205 20; 207 41; 208 10; 
 209 11; 210 4; 212 2; 213 7; 215 8; 
 217 101; 218 62; 219 113; 220 26; 221 135; 
 222 37; 223 8; 225 4; 226 5; 228 4; 
 229 7; 231 12; 232 8; 233 31; 234 10; 
 235 10; 236 24; 240 4; 241 4; 245 23; 
 246 5; 247 7; 248 7; 249 1000; 250 204; 
 251 69; 252 7; 255 5; 256 8; 258 4; 
 259 2; 261 6; 263 6; 264 6; 265 5; 
 266 20; 267 8; 268 7; 271 1; 272 6; 
 273 6; 274 6; 276 4; 277 8; 279 14; 
 280 10; 281 8; 282 5; 283 6; 284 5; 
 286 3; 289 1; 290 6; 291 14; 292 47; 
 293 17; 294 12; 295 9; 296 9; 297 6; 
 299 5; 305 79; 306 25; 307 14; 308 11; 
 309 10; 311 5; 313 6; 319 5; 320 9; 
 321 4; 323 55; 324 21; 325 7; 326 5; 
 329 5; 330 3; 332 9; 333 306; 334 95; 
 335 41; 336 13; 337 7; 338 33; 339 36; 
 340 6; 341 11; 342 5; 344 5; 345 8; 
 346 5; 347 5; 353 3; 355 2; 356 5; 
 360 2; 361 4; 362 3; 363 8; 364 2; 
 367 4; 369 2; 370 8; 372 2; 373 5; 
 374 8; 375 4; 378 2; 381 4; 384 2; 
 385 3; 387 6; 391 5; 394 7; 402 3; 
 403 9; 404 4; 406 6; 407 4; 419 6; 
 422 4; 428 3; 429 5; 430 4; 432 5; 
 435 8; 436 5; 437 3; 441 6; 442 8; 
 444 2; 445 2; 446 5; 447 8; 448 5; 
 456 7; 461 7; 463 5; 465 6; 467 3; 
 469 4; 470 3; 474 4; 480 3; 482 6; 
 483 4; 484 6; 490 3; 491 7; 494 4; 
 496 3; 498 8; 499 4; 503 6; 506 5; 
 508 3; 509 2; 512 4; 513 3; 514 4; 
 518 11; 519 2; 528 3; 532 9; 538 5; 
 540 1; 544 2; 545 2; 546 3; 550 6; 
 554 6; 556 5; 564 6; 567 6; 568 2; 
 574 3; 578 3; 582 5; 587 8; 591 4; 
 592 1; 593 6; 595 2; 596 1; 598 6; 
 599 7; 

Name: M000000_A304001-101-xxx_NA_1028070,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1028070,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A304001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A304001-101-xxx_
Synon: MST SEL MASS: 361|217|169|243|271
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e169402f-5f74-46f4-8e69-682941012bcb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2673
Num Peaks: 120
 76 17; 77 17; 81 44; 83 16; 85 23; 
 86 5; 89 46; 91 20; 99 19; 103 405; 
 104 42; 105 26; 109 27; 111 17; 113 27; 
 115 21; 117 190; 118 19; 119 41; 127 12; 
 129 398; 130 46; 131 97; 133 130; 134 19; 
 135 26; 136 7; 139 14; 140 5; 141 15; 
 142 11; 143 59; 144 8; 145 29; 146 10; 
 150 11; 151 17; 152 5; 153 19; 155 60; 
 157 75; 158 13; 159 18; 161 23; 163 21; 
 164 5; 169 336; 170 46; 171 25; 173 13; 
 175 11; 177 9; 181 7; 183 17; 185 10; 
 189 114; 190 18; 191 158; 192 22; 193 17; 
 199 9; 201 12; 203 24; 204 92; 205 84; 
 207 35; 215 15; 217 448; 218 106; 219 51; 
 220 21; 221 21; 223 5; 227 14; 229 57; 
 230 26; 231 55; 232 17; 233 13; 236 5; 
 241 19; 243 177; 244 41; 245 42; 246 10; 
 247 18; 248 5; 249 14; 255 8; 257 14; 
 258 5; 259 15; 261 5; 262 5; 271 188; 
 272 41; 273 21; 274 5; 275 5; 277 5; 
 279 5; 291 13; 305 21; 306 8; 307 5; 
 319 78; 320 22; 321 10; 331 55; 332 21; 
 333 9; 334 5; 345 9; 361 1000; 362 326; 
 363 147; 364 37; 365 10; 450 7; 451 5; 

Name: M000000_A304002-101-xxx_NA_1030073,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1030073,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A304002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A304002-101-xxx_
Synon: MST SEL MASS: 446|229|258|217|204
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/89cd2830-1aa0-4060-ae35-b19ba5e5eff2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2674
Num Peaks: 44
 89 67; 91 67; 93 93; 103 184; 117 53; 
 119 53; 125 53; 129 120; 130 53; 133 67; 
 135 80; 155 67; 156 40; 163 53; 169 53; 
 189 67; 204 278; 205 93; 217 264; 218 53; 
 219 40; 227 53; 228 264; 229 451; 230 134; 
 231 67; 243 93; 249 171; 257 40; 258 451; 
 259 93; 271 53; 291 40; 305 40; 316 80; 
 317 40; 318 40; 319 67; 344 53; 361 80; 
 446 1000; 447 385; 448 198; 449 67; 

Name: M000502_A304003-101-xxx_NA_1018875,06_TRUE_MDN35_FAME_Hexacosanoic acid (1TMS)
Synon: MST N: Hexacosanoic acid (1TMS)
Synon: RI: 1018875,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A304003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A304003-101-xxx_
Synon: MST SEL MASS: 453|468|117|129|145
Synon: METB: M000502_n-_preferred
Synon: METB N: C26:0
Synon: METB N: ceratinic acid
Synon: METB N: ceric acid
Synon: METB N: cerinic acid
Synon: METB N: cerotic acid
Synon: METB N: Cerotic acid
Synon: METB N: cerylic acid
Synon: METB N: CH3-[CH2]24-COOH
Synon: METB N: hexacosanoic acid
Synon: METB N: Hexacosanoic acid
Synon: METB N: Hexacosanoic acid, n-
Synon: METB N: Hexacosansaeure
Synon: METB N: hexacosoic acid
Synon: METB N: hexaeicosanoic acid
Synon: METB N: n-C26:0
Synon: METB N: n-hexacosanoic acid
Synon: METB CAS: 506-46-7
Synon: METB InChI: InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)
Synon: METB InChIKey: XMHIUKTWLZUKEX-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3c585911-f640-4d51-b5a4-d746c30c7eef.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C29H60O2Si
MW: 468,872
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2675
Num Peaks: 64
 70 39; 71 127; 72 46; 76 42; 81 72; 
 82 17; 83 123; 84 46; 85 72; 89 25; 
 91 13; 93 25; 95 71; 97 92; 98 61; 
 99 26; 105 27; 107 24; 109 29; 111 40; 
 112 23; 116 54; 117 1000; 118 100; 119 47; 
 121 25; 125 19; 126 5; 129 512; 130 75; 
 131 159; 132 456; 133 144; 134 31; 140 7; 
 143 45; 145 447; 146 66; 159 33; 160 12; 
 167 6; 171 23; 174 7; 185 45; 187 31; 
 199 10; 200 5; 201 88; 202 23; 229 14; 
 255 24; 353 7; 409 20; 410 11; 411 4; 
 425 24; 426 9; 427 5; 453 218; 454 88; 
 455 25; 468 47; 469 22; 470 5; 

Name: M000000_A304004-101-xxx_NA_1031054,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1031054,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A304004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A304004-101-xxx_
Synon: MST SEL MASS: 324|450|361|217|271
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/81647912-f639-40fa-ab04-11681f30d3f3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2676
Num Peaks: 43
 103 550; 117 208; 119 69; 129 516; 131 173; 
 133 173; 143 69; 155 69; 157 104; 169 412; 
 189 104; 191 208; 192 69; 203 69; 204 138; 
 205 173; 217 758; 218 173; 219 104; 221 69; 
 229 69; 231 69; 232 69; 235 69; 243 311; 
 244 69; 245 69; 271 277; 272 69; 293 69; 
 294 69; 305 35; 309 138; 319 104; 324 1000; 
 325 242; 326 104; 331 69; 361 792; 362 208; 
 363 104; 450 173; 451 69; 

Name: M000725_A304005-101-xxx_NA_1029512,19_PRED_MDN35_FAME_Heptacosanoic acid methyl ester, n-
Synon: MST N: Heptacosanoic acid methyl ester, n-
Synon: RI: 1029512,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A304005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A304005-101-xxx_
Synon: MST SEL MASS: 424|381|74|87|143
Synon: METB: M000725_n-_preferred
Synon: METB N: Heptacosanoic acid methyl ester
Synon: METB N: Heptacosanoic acid methyl ester, n-
Synon: METB CAS: 55682-91-2
Synon: METB InChI: InChI=1S/C28H56O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30-2/h3-27H2,1-2H3
Synon: METB InChIKey: SCVPLVIKFSVDDH-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/81c7b9db-5995-4f52-aab0-484c04d6500b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C28H56O2
MW: 424,744
CAS#: 55682-91-2
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2677
Num Peaks: 16
 70 50; 71 236; 81 59; 83 172; 85 126; 
 87 1000; 88 85; 97 145; 101 83; 111 71; 
 129 106; 143 354; 185 43; 199 82; 381 80; 
 424 157; 

Name: M000873_A304006-101-xxx_NA_1052313,88_TRUE_MDN35_FAME_Eriodictyol (1MEOX) (4TMS)
Synon: MST N: Eriodictyol (1MEOX) (4TMS)
Synon: RI: 1052313,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A304006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A304006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000873_2S_correct
Synon: METB N: 2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-chroman-4-one
Synon: METB N: 5,7,3',4'-tetrahydroxyflavon
Synon: METB N: Eriodictyol
Synon: METB KEGG: C05631
Synon: METB InChI: InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2
Synon: METB InChIKey: SBHXYTNGIZCORC-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f28cd3a1-6135-4d42-a8a5-017a75d65403.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C28H47NO6Si4
MW: 606,019
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2678
Num Peaks: 524
 70 44; 71 31; 72 142; 76 88; 77 148; 
 78 57; 79 36; 80 5; 81 12; 82 9; 
 83 65; 84 31; 85 39; 86 15; 87 30; 
 88 31; 89 584; 90 80; 91 126; 92 20; 
 93 23; 94 12; 95 21; 96 18; 97 34; 
 98 19; 99 131; 100 27; 101 24; 102 27; 
 103 86; 104 32; 105 84; 106 14; 107 35; 
 108 10; 109 33; 110 12; 111 18; 112 8; 
 113 15; 114 8; 115 125; 116 32; 117 133; 
 118 28; 119 85; 120 18; 121 29; 122 10; 
 123 23; 124 27; 125 24; 126 23; 127 21; 
 128 28; 129 38; 130 22; 131 151; 132 32; 
 133 338; 134 57; 135 146; 136 44; 137 58; 
 138 13; 139 15; 140 16; 141 24; 142 11; 
 143 37; 144 11; 145 39; 146 16; 150 29; 
 151 30; 152 15; 153 21; 154 20; 155 19; 
 156 16; 157 27; 158 16; 159 17; 160 28; 
 161 67; 162 138; 163 127; 164 43; 165 72; 
 166 71; 167 40; 168 15; 169 15; 170 8; 
 171 19; 172 10; 173 34; 174 22; 175 69; 
 176 30; 177 226; 178 67; 179 307; 180 65; 
 181 47; 182 15; 183 22; 184 10; 185 11; 
 186 12; 187 20; 188 16; 189 34; 190 62; 
 191 363; 192 379; 193 334; 194 224; 195 74; 
 196 21; 197 12; 198 9; 199 9; 200 9; 
 201 11; 202 30; 203 209; 204 68; 205 65; 
 206 33; 207 99; 208 48; 209 967; 210 171; 
 211 57; 212 12; 213 5; 214 7; 215 10; 
 216 26; 217 38; 218 38; 219 29; 220 19; 
 221 40; 222 25; 223 66; 224 20; 225 16; 
 226 8; 227 8; 228 13; 229 10; 230 16; 
 231 12; 232 14; 233 18; 234 47; 235 27; 
 236 23; 237 29; 238 17; 239 28; 240 15; 
 241 11; 242 10; 243 7; 244 6; 245 6; 
 246 7; 247 11; 248 20; 249 24; 250 23; 
 251 34; 252 20; 253 28; 254 23; 255 22; 
 256 11; 257 8; 258 10; 259 6; 260 7; 
 261 6; 262 9; 263 22; 264 28; 265 40; 
 266 31; 267 301; 268 105; 269 47; 270 18; 
 271 8; 272 7; 273 6; 274 9; 275 7; 
 276 12; 277 11; 278 54; 279 69; 280 150; 
 281 76; 282 44; 283 19; 284 11; 285 6; 
 286 5; 287 12; 288 15; 289 10; 290 58; 
 291 28; 292 28; 293 31; 294 31; 295 35; 
 296 39; 297 879; 298 239; 299 101; 300 25; 
 301 7; 302 7; 303 10; 304 23; 305 26; 
 306 98; 307 34; 308 22; 309 12; 310 23; 
 311 36; 312 19; 313 11; 314 8; 315 5; 
 316 4; 317 3; 318 5; 319 10; 320 137; 
 321 45; 322 35; 323 14; 324 18; 325 13; 
 326 10; 327 9; 328 7; 329 6; 330 6; 
 331 4; 332 4; 333 3; 334 4; 335 4; 
 336 11; 337 11; 338 14; 339 9; 340 13; 
 341 12; 342 10; 343 7; 344 6; 345 4; 
 346 5; 347 3; 348 4; 349 3; 350 7; 
 351 10; 352 67; 353 29; 354 19; 355 11; 
 356 15; 357 8; 358 6; 359 4; 360 3; 
 361 2; 362 3; 363 2; 364 6; 365 5; 
 366 17; 367 23; 368 36; 369 18; 370 16; 
 371 6; 372 5; 373 4; 374 2; 375 2; 
 376 4; 377 4; 378 5; 379 6; 380 15; 
 381 10; 382 16; 383 10; 384 14; 385 7; 
 386 4; 387 3; 388 3; 389 1; 390 2; 
 391 2; 392 4; 393 4; 394 10; 395 10; 
 396 27; 397 14; 398 27; 399 13; 400 9; 
 401 5; 402 3; 403 1; 404 1; 405 1; 
 406 2; 407 2; 408 4; 409 5; 410 10; 
 411 9; 412 13; 413 7; 414 6; 415 7; 
 416 4; 417 3; 418 2; 419 1; 420 2; 
 421 1; 422 2; 423 2; 424 5; 425 6; 
 426 7; 427 6; 428 7; 429 6; 430 6; 
 431 8; 432 5; 433 4; 434 3; 435 2; 
 436 2; 437 3; 438 5; 439 6; 440 11; 
 441 12; 442 14; 443 10; 444 11; 445 9; 
 446 5; 447 3; 448 2; 449 1; 450 2; 
 451 2; 452 6; 453 7; 454 15; 455 10; 
 456 14; 457 11; 458 12; 459 9; 460 7; 
 461 8; 462 4; 463 2; 464 2; 465 2; 
 466 5; 467 9; 468 30; 469 37; 470 106; 
 471 69; 472 42; 473 20; 474 9; 475 5; 
 476 3; 477 2; 478 2; 479 2; 480 2; 
 481 4; 482 7; 483 11; 484 39; 485 39; 
 486 83; 487 49; 488 23; 489 10; 490 4; 
 491 1; 492 1; 493 1; 494 1; 495 1; 
 496 1; 497 2; 498 7; 499 8; 500 12; 
 501 16; 502 23; 503 14; 504 7; 505 3; 
 506 1; 507 1; 508 1; 510 1; 511 2; 
 512 2; 513 2; 514 3; 515 4; 516 7; 
 517 6; 518 4; 519 4; 520 4; 521 2; 
 522 1; 523 1; 524 1; 525 2; 526 3; 
 527 3; 528 3; 529 5; 530 7; 531 12; 
 532 28; 533 25; 534 13; 535 7; 536 3; 
 537 2; 538 2; 539 2; 540 5; 541 8; 
 542 22; 543 26; 544 17; 545 12; 546 11; 
 547 11; 548 8; 549 5; 550 3; 551 3; 
 552 2; 553 3; 554 3; 555 6; 556 22; 
 557 51; 558 130; 559 131; 560 80; 561 38; 
 562 16; 563 7; 564 6; 565 7; 566 7; 
 567 8; 568 9; 569 12; 570 18; 571 39; 
 572 133; 573 348; 574 1000; 575 761; 576 410; 
 577 169; 578 57; 579 18; 580 5; 581 2; 
 582 1; 583 1; 584 2; 585 2; 586 2; 
 587 3; 588 5; 589 14; 590 48; 591 34; 
 592 17; 593 8; 594 3; 595 2; 596 2; 
 597 2; 598 2; 599 1; 600 1; 

Name: M001140_A304007-101-xxx_NA_1054183,38_TRUE_MDN35_FAME_Pregnane-3alpha,21-diol-11,20-dione, 5beta- (1MEOX) (2TMS) MP
Synon: MST N: Pregnane-3alpha,21-diol-11,20-dione, 5beta- (1MEOX) (2TMS) MP
Synon: RI: 1054183,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A304007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A304007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001140_NA_correct
Synon: METB N: Pregnane-3alpha,21-diol-11,20-dione, 5beta-
Synon: METB KEGG: C05478
Synon: METB InChI: InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,19-,20+,21+/m1/s1
Synon: METB InChIKey: XWYBFXIUISNTQG-RHBMFIQRSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/40e53bc0-5b8d-47c9-ac31-53cc83ba72e3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C28H51NO4Si2
MW: 521,881
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2679
Num Peaks: 403
 70 80; 72 74; 76 124; 77 289; 78 68; 
 79 482; 80 127; 81 367; 82 78; 83 58; 
 84 82; 85 35; 86 21; 87 23; 88 88; 
 89 1000; 90 98; 91 538; 92 92; 93 396; 
 94 119; 95 268; 96 44; 97 25; 98 327; 
 99 42; 100 48; 101 83; 102 34; 103 479; 
 104 87; 105 460; 106 109; 107 286; 108 85; 
 109 107; 110 40; 111 27; 112 18; 113 26; 
 114 47; 115 84; 116 57; 117 132; 118 82; 
 119 281; 120 102; 121 150; 122 52; 123 39; 
 124 23; 125 12; 126 24; 127 31; 128 67; 
 129 195; 130 99; 131 167; 132 84; 133 137; 
 134 60; 135 68; 136 27; 137 13; 138 9; 
 139 10; 140 8; 141 38; 142 74; 143 103; 
 144 133; 145 142; 146 55; 150 21; 151 26; 
 152 17; 153 16; 154 20; 155 65; 156 81; 
 157 85; 158 113; 159 101; 160 53; 161 65; 
 162 30; 163 19; 164 12; 165 24; 166 15; 
 167 19; 168 17; 169 35; 170 39; 171 56; 
 172 127; 173 70; 174 36; 175 280; 176 64; 
 177 31; 178 17; 179 17; 180 16; 181 30; 
 182 20; 183 41; 184 28; 185 42; 186 25; 
 187 33; 188 599; 189 123; 190 45; 191 16; 
 192 11; 193 26; 194 17; 195 31; 196 22; 
 197 34; 198 22; 199 27; 200 17; 201 30; 
 202 44; 203 19; 204 9; 205 10; 206 9; 
 207 24; 208 15; 209 25; 210 19; 211 27; 
 212 20; 213 22; 214 28; 215 22; 216 43; 
 217 13; 218 10; 219 9; 220 11; 221 17; 
 222 13; 223 18; 224 19; 225 18; 226 16; 
 227 27; 228 22; 229 30; 230 14; 231 7; 
 232 6; 233 9; 234 7; 235 10; 236 9; 
 237 16; 238 12; 239 16; 240 13; 241 95; 
 242 27; 243 68; 244 17; 245 6; 246 7; 
 247 8; 248 11; 249 12; 250 8; 251 15; 
 252 11; 253 13; 254 15; 255 35; 256 19; 
 257 10; 258 4; 259 4; 260 4; 261 7; 
 262 5; 263 7; 264 9; 265 13; 266 7; 
 267 9; 268 10; 269 27; 270 24; 271 24; 
 272 8; 273 5; 274 7; 275 7; 276 7; 
 277 4; 278 10; 279 7; 280 9; 281 11; 
 282 96; 283 27; 284 6; 285 2; 286 3; 
 287 3; 288 4; 289 3; 290 14; 291 5; 
 292 8; 293 14; 294 9; 295 4; 296 20; 
 297 27; 298 10; 299 3; 300 5; 301 3; 
 302 4; 303 3; 304 4; 305 2; 306 2; 
 307 1; 308 3; 309 2; 310 31; 311 10; 
 312 4; 313 3; 314 4; 315 7; 316 7; 
 317 5; 318 3; 319 1; 320 3; 321 1; 
 322 1; 323 2; 324 1; 325 1; 326 3; 
 327 4; 328 17; 329 7; 330 4; 331 4; 
 332 2; 333 1; 334 3; 335 1; 336 6; 
 337 2; 338 1; 339 1; 340 1; 341 4; 
 342 3; 343 2; 344 2; 345 4; 346 5; 
 347 3; 348 1; 349 1; 350 1; 351 1; 
 352 1; 353 1; 354 6; 355 5; 356 3; 
 357 2; 358 3; 359 1; 360 2; 361 1; 
 362 1; 363 0; 364 0; 365 0; 366 1; 
 367 1; 368 3; 369 4; 370 3; 371 2; 
 372 6; 373 3; 374 1; 375 1; 376 2; 
 377 43; 378 17; 379 6; 380 1; 381 1; 
 382 5; 383 7; 384 12; 385 8; 386 5; 
 387 4; 388 2; 389 1; 390 3; 391 2; 
 392 1; 393 0; 394 0; 396 0; 397 0; 
 398 1; 399 6; 400 69; 401 40; 402 16; 
 403 6; 404 2; 405 1; 406 0; 407 0; 
 412 0; 413 0; 414 1; 415 3; 416 30; 
 417 16; 418 11; 419 4; 420 1; 421 1; 
 422 0; 423 0; 424 0; 425 0; 429 1; 
 430 6; 431 60; 432 30; 433 10; 434 3; 
 435 0; 436 0; 437 0; 440 0; 442 0; 
 443 0; 444 2; 445 1; 446 1; 447 1; 
 448 0; 449 0; 456 0; 457 0; 458 0; 
 459 2; 460 2; 461 2; 462 3; 463 2; 
 464 1; 465 0; 466 0; 473 1; 474 4; 
 475 4; 476 3; 477 1; 478 1; 479 0; 
 488 0; 489 6; 490 30; 491 25; 492 11; 
 493 4; 494 1; 495 0; 496 0; 498 0; 
 505 0; 506 3; 507 2; 508 1; 519 0; 
 520 4; 521 30; 522 20; 523 8; 524 2; 
 525 0; 550 0; 563 0; 

Name: M001141_A304008-101-xxx_NA_1045057,06_TRUE_MDN35_FAME_Pregn-5-ene-3,21-diol-20-one (1MEOX) (2TMS)
Synon: MST N: Pregn-5-ene-3,21-diol-20-one (1MEOX) (2TMS)
Synon: RI: 1045057,06
Synon: RI MDN35 FAME: TRUE
Synon: MST: A304008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A304008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001141_NA_correct
Synon: METB N: (3beta)-3,21-dihydroxypregn-5-en-20-one
Synon: METB N: 21-hydroxypregnenolone
Synon: METB N: 3beta,21-dihydroxypregn-5-en-20-one
Synon: METB N: Pregn-5-ene-3,21-diol-20-one
Synon: METB KEGG: C05485
Synon: METB InChI: InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1
Synon: METB InChIKey: MOIQRAOBRXUWGN-WPWXJNKXSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/af879b2e-f252-49f4-a56c-689d81894c16.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C28H51NO3Si2
MW: 505,881
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2680
Num Peaks: 408
 70 89; 71 29; 72 98; 76 121; 77 302; 
 78 82; 79 476; 80 112; 81 374; 82 63; 
 83 47; 84 93; 85 49; 86 28; 87 27; 
 88 97; 89 1000; 90 100; 91 667; 92 107; 
 93 395; 94 83; 95 194; 96 40; 97 18; 
 98 284; 99 46; 100 44; 101 72; 102 40; 
 103 554; 104 110; 105 519; 106 99; 107 239; 
 108 52; 109 79; 110 40; 111 21; 112 15; 
 113 29; 114 64; 115 133; 116 103; 117 217; 
 118 102; 119 334; 120 105; 121 123; 122 27; 
 123 19; 124 11; 125 6; 126 25; 127 34; 
 128 122; 129 901; 130 223; 131 270; 132 201; 
 133 226; 134 56; 135 55; 136 16; 137 8; 
 138 6; 139 11; 140 10; 141 69; 142 115; 
 143 230; 144 206; 145 252; 146 71; 150 10; 
 151 9; 152 17; 153 23; 154 25; 155 83; 
 156 74; 157 169; 158 322; 159 170; 160 66; 
 161 40; 162 23; 163 11; 164 6; 165 25; 
 166 16; 167 28; 168 23; 169 72; 170 44; 
 171 70; 172 74; 173 50; 174 20; 175 388; 
 176 72; 177 24; 178 14; 179 19; 180 14; 
 181 40; 182 24; 183 73; 184 34; 185 45; 
 186 26; 187 20; 188 254; 189 47; 190 17; 
 191 11; 192 10; 193 34; 194 16; 195 46; 
 196 23; 197 79; 198 28; 199 37; 200 17; 
 201 15; 202 8; 203 5; 204 5; 205 7; 
 206 8; 207 41; 208 16; 209 36; 210 21; 
 211 41; 212 21; 213 44; 214 19; 215 20; 
 216 6; 217 4; 218 3; 219 7; 220 6; 
 221 37; 222 14; 223 33; 224 20; 225 24; 
 226 13; 227 8; 228 8; 229 3; 230 4; 
 231 3; 232 5; 233 7; 234 5; 235 29; 
 236 33; 237 21; 238 15; 239 137; 240 36; 
 241 31; 242 37; 243 8; 244 2; 245 2; 
 246 3; 247 5; 248 7; 249 16; 250 8; 
 251 17; 252 13; 253 47; 254 19; 255 21; 
 256 6; 257 2; 258 1; 259 2; 260 4; 
 261 4; 262 9; 263 10; 264 6; 265 14; 
 266 27; 267 12; 268 4; 269 3; 270 2; 
 271 2; 272 2; 273 3; 274 1; 275 1; 
 276 2; 277 43; 278 18; 279 6; 280 14; 
 281 23; 282 8; 283 3; 284 2; 285 2; 
 286 2; 287 3; 288 1; 289 1; 290 1; 
 291 1; 292 2; 293 1; 294 15; 295 5; 
 296 2; 297 1; 298 1; 299 1; 300 1; 
 301 2; 302 1; 303 1; 304 1; 305 0; 
 306 0; 310 5; 311 3; 312 34; 313 11; 
 314 23; 315 41; 316 13; 317 4; 318 1; 
 319 0; 320 0; 321 0; 322 0; 323 1; 
 324 1; 325 2; 326 3; 327 5; 328 2; 
 329 4; 330 3; 331 1; 332 1; 333 1; 
 334 0; 335 0; 336 0; 337 0; 338 7; 
 339 3; 340 2; 341 6; 342 4; 343 3; 
 344 7; 345 5; 346 2; 347 1; 348 0; 
 349 0; 350 1; 351 1; 352 3; 353 2; 
 354 4; 355 4; 356 8; 357 3; 358 2; 
 359 1; 360 1; 361 1; 362 0; 363 0; 
 364 0; 365 0; 366 0; 367 4; 368 7; 
 369 4; 370 5; 371 8; 372 4; 373 2; 
 374 1; 375 1; 376 3; 377 1; 378 0; 
 380 0; 381 0; 382 1; 383 2; 384 29; 
 385 14; 386 5; 387 3; 388 1; 389 2; 
 390 1; 391 0; 392 0; 394 0; 395 0; 
 397 0; 398 0; 399 1; 400 9; 401 8; 
 402 43; 403 19; 404 6; 405 1; 406 0; 
 407 0; 408 0; 409 0; 411 0; 412 0; 
 413 0; 414 0; 415 3; 416 2; 417 1; 
 419 0; 424 0; 425 0; 426 0; 427 1; 
 428 8; 429 7; 430 3; 431 1; 432 1; 
 433 0; 441 0; 442 1; 443 2; 444 3; 
 445 2; 446 2; 447 2; 448 1; 449 0; 
 450 0; 451 0; 457 2; 458 8; 459 7; 
 460 5; 461 3; 462 1; 463 1; 464 0; 
 465 0; 466 0; 467 0; 468 0; 469 0; 
 470 0; 471 0; 472 1; 473 15; 474 111; 
 475 93; 476 41; 477 14; 478 3; 479 1; 
 480 0; 481 0; 483 0; 484 0; 485 0; 
 486 0; 487 0; 488 0; 489 3; 490 14; 
 491 10; 492 4; 493 1; 494 1; 495 0; 
 496 0; 497 1; 498 0; 500 0; 501 0; 
 502 0; 503 1; 504 7; 505 44; 506 30; 
 507 12; 508 4; 509 1; 

Name: M000000_A305001-101-xxx_NA_1031532,31_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1031532,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A305001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A305001-101-xxx_
Synon: MST SEL MASS: 453|75|97|111|125
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/abd1a3a3-ec0d-43aa-9420-d75afedf6c04.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2682
Num Peaks: 29
 70 54; 71 315; 76 49; 77 66; 81 78; 
 82 58; 83 286; 85 217; 89 168; 91 147; 
 95 67; 97 320; 98 33; 99 98; 101 63; 
 103 272; 111 184; 115 67; 125 85; 127 45; 
 129 41; 139 32; 141 31; 206 7; 437 13; 
 453 1000; 454 325; 455 94; 456 18; 

Name: M000000_A305002-101-xxx_NA_1032512,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1032512,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A305002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A305002-101-xxx_
Synon: MST SEL MASS: 204|217|305|433|191
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d623c4df-6fd2-4025-936f-2e3cb2e932cc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2683
Num Peaks: 125
 80 6; 82 20; 86 10; 89 9; 90 5; 
 91 9; 93 11; 103 173; 104 15; 105 10; 
 109 12; 110 7; 113 7; 114 6; 116 15; 
 117 24; 129 162; 130 20; 131 19; 133 50; 
 134 16; 136 11; 140 11; 143 17; 155 10; 
 156 6; 161 20; 165 7; 169 38; 170 14; 
 171 5; 176 15; 178 9; 183 6; 189 42; 
 191 244; 192 40; 193 20; 199 5; 202 14; 
 203 12; 204 1000; 205 205; 206 101; 208 14; 
 215 17; 217 371; 218 88; 219 26; 221 36; 
 226 5; 229 14; 230 36; 231 33; 233 9; 
 234 6; 243 36; 244 17; 245 5; 246 10; 
 257 17; 261 5; 262 5; 265 15; 271 22; 
 272 7; 275 7; 276 6; 279 6; 280 6; 
 291 30; 292 10; 293 22; 297 5; 299 6; 
 302 7; 304 17; 305 74; 306 27; 307 15; 
 316 7; 317 11; 318 36; 319 27; 320 16; 
 321 9; 326 7; 331 11; 332 11; 333 5; 
 334 5; 337 4; 343 16; 344 9; 345 10; 
 350 5; 356 4; 361 52; 362 21; 364 7; 
 382 5; 388 4; 393 12; 405 5; 417 10; 
 433 47; 434 27; 435 5; 441 4; 446 4; 
 468 4; 479 4; 483 5; 487 5; 502 7; 
 507 11; 527 5; 536 4; 538 4; 539 5; 
 540 4; 544 10; 568 5; 569 6; 578 4; 

Name: M001188_A305003-101-xxx_NA_1036724,62_PRED_MDN35_FAME_Acacetin (1TMS)
Synon: MST N: Acacetin (1TMS)
Synon: RI: 1036724,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A305003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A305003-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001188_NA_correct
Synon: METB N: 4'-Methoxy-5,7-dihydroxyflavone
Synon: METB N: 5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Synon: METB N: 5,7-dihydroxy-4'-methoxyflavone
Synon: METB N: Acacetin
Synon: METB CAS: 480-44-4
Synon: METB KEGG: C01470
Synon: METB InChI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
Synon: METB InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/76eb8d84-a91a-4aae-85f3-c26f354f68d6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H20O5Si
MW: 356,445
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2684
Num Peaks: 61
 76 192; 77 350; 78 17; 79 141; 83 19; 
 85 17; 87 5; 88 7; 89 494; 90 17; 
 91 10; 92 19; 93 17; 99 251; 101 15; 
 102 39; 107 114; 113 5; 115 2; 117 197; 
 118 2; 120 12; 123 134; 124 2; 125 12; 
 127 5; 132 158; 133 46; 135 564; 139 29; 
 152 5; 153 17; 155 5; 159 27; 165 5; 
 166 17; 167 2; 168 12; 231 2; 239 2; 
 243 2; 248 2; 255 27; 265 7; 282 129; 
 283 22; 287 2; 298 151; 300 2; 325 2; 
 326 2; 335 2; 341 530; 342 95; 343 2; 
 355 134; 356 1000; 357 204; 358 7; 448 2; 
 478 2; 

Name: M000000_A305006-101-xxx_NA_1036909,56_PRED_MDN35_FAME_D305620
Synon: MST N: D305620
Synon: RI: 1036909,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A305006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A305006-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c1dcaa62-b77f-4849-8a27-ed169a85dbd4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2685
Num Peaks: 408
 70 9; 71 9; 72 24; 76 27; 77 19; 
 78 7; 79 5; 80 11; 81 6; 82 3; 
 83 15; 84 3; 85 14; 87 6; 88 20; 
 89 6; 90 8; 91 14; 92 8; 93 12; 
 94 7; 95 14; 96 21; 97 5; 98 10; 
 99 13; 100 8; 101 28; 102 56; 103 17; 
 104 5; 105 7; 107 15; 108 5; 109 10; 
 111 8; 112 8; 113 9; 115 20; 116 9; 
 117 27; 118 9; 119 10; 120 4; 121 7; 
 122 5; 123 8; 124 8; 126 8; 127 6; 
 128 12; 129 24; 130 15; 131 35; 132 5; 
 133 70; 134 6; 135 21; 136 6; 137 4; 
 138 9; 139 8; 140 8; 141 8; 142 8; 
 143 184; 144 26; 145 13; 146 11; 150 16; 
 151 8; 152 11; 155 8; 156 8; 157 8; 
 158 6; 159 8; 161 9; 162 3; 163 6; 
 164 7; 165 3; 166 10; 167 6; 168 9; 
 169 10; 170 12; 171 35; 172 6; 173 5; 
 174 5; 175 25; 176 9; 177 11; 178 10; 
 179 3; 180 8; 183 5; 184 7; 185 8; 
 186 12; 187 8; 188 10; 189 53; 190 14; 
 191 66; 192 14; 193 9; 194 8; 196 7; 
 197 5; 198 7; 199 12; 200 6; 201 7; 
 202 7; 203 43; 204 33; 205 7; 206 6; 
 207 42; 208 11; 209 10; 210 15; 211 6; 
 212 5; 213 6; 214 7; 215 10; 216 6; 
 217 102; 218 28; 219 1000; 220 184; 221 73; 
 222 14; 223 7; 224 7; 226 10; 229 11; 
 230 7; 231 7; 232 5; 233 12; 234 7; 
 235 9; 236 25; 237 5; 238 7; 239 5; 
 240 6; 243 7; 244 2; 245 17; 246 10; 
 247 4; 248 10; 249 16; 250 8; 251 9; 
 252 6; 253 9; 254 11; 255 10; 256 10; 
 257 10; 258 9; 260 2; 261 12; 262 5; 
 263 13; 264 10; 265 11; 269 9; 271 8; 
 273 7; 274 3; 275 6; 276 9; 277 13; 
 278 10; 279 4; 283 8; 285 2; 286 8; 
 287 6; 288 8; 289 11; 290 7; 291 10; 
 292 46; 293 72; 294 25; 295 7; 297 6; 
 298 8; 300 9; 301 7; 302 11; 303 9; 
 304 6; 305 70; 306 22; 307 15; 308 27; 
 309 34; 310 16; 311 5; 314 5; 315 5; 
 317 3; 318 5; 319 6; 320 8; 321 6; 
 322 7; 323 7; 324 6; 326 12; 328 9; 
 330 8; 331 12; 332 12; 333 251; 334 88; 
 335 48; 336 14; 337 8; 340 12; 342 6; 
 344 12; 345 15; 346 8; 347 11; 348 6; 
 349 6; 350 6; 351 12; 352 9; 353 5; 
 354 4; 357 5; 358 2; 359 5; 360 2; 
 361 7; 362 14; 363 5; 366 5; 367 6; 
 368 3; 369 6; 370 4; 373 7; 375 11; 
 376 8; 377 9; 378 3; 379 8; 380 7; 
 381 8; 382 6; 383 10; 385 3; 386 11; 
 387 7; 388 15; 389 6; 391 9; 394 6; 
 397 7; 398 8; 403 6; 404 7; 405 5; 
 406 8; 407 12; 408 6; 409 7; 411 6; 
 412 14; 414 8; 415 7; 417 11; 418 7; 
 419 5; 420 8; 421 5; 422 11; 423 7; 
 424 8; 426 12; 428 4; 429 4; 430 3; 
 435 14; 438 11; 439 12; 440 8; 441 12; 
 444 9; 445 4; 446 5; 447 11; 448 5; 
 449 6; 450 8; 451 8; 453 5; 455 5; 
 456 11; 457 12; 458 6; 459 5; 463 3; 
 464 8; 465 4; 466 13; 467 13; 468 8; 
 469 7; 470 5; 472 10; 473 11; 474 10; 
 475 8; 476 7; 479 2; 482 10; 483 7; 
 484 8; 488 12; 489 5; 491 9; 493 11; 
 494 11; 495 5; 497 16; 498 3; 499 7; 
 500 11; 502 10; 506 5; 509 8; 510 8; 
 511 4; 512 8; 513 7; 514 10; 515 7; 
 516 7; 518 9; 519 9; 520 7; 521 8; 
 525 8; 526 9; 527 6; 528 5; 530 4; 
 532 8; 533 9; 535 6; 536 3; 537 9; 
 538 4; 540 13; 541 11; 542 6; 545 14; 
 546 6; 547 5; 548 9; 549 7; 550 7; 
 552 11; 553 9; 555 8; 556 9; 557 8; 
 558 8; 559 10; 560 11; 562 6; 563 5; 
 564 11; 565 10; 566 7; 567 9; 568 7; 
 569 16; 570 14; 571 9; 572 7; 573 3; 
 574 5; 576 13; 578 11; 581 12; 583 6; 
 586 11; 587 9; 591 4; 592 10; 595 10; 
 596 9; 599 11; 600 10; 

Name: M000000_A306001-101-xxx_NA_1033716,5_TRUE_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1033716,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A306001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A306001-101-xxx_
Synon: MST SEL MASS: 354|361|450|339|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2b0c352a-0b55-4ad7-9a5c-4703dfca957a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2686
Num Peaks: 43
 103 673; 117 262; 129 727; 131 201; 133 306; 
 157 97; 169 508; 189 119; 191 298; 192 101; 
 203 79; 204 162; 205 140; 207 61; 217 871; 
 218 205; 219 111; 229 68; 231 61; 232 83; 
 234 83; 243 295; 244 68; 245 72; 265 58; 
 271 234; 272 47; 281 93; 282 108; 305 32; 
 319 72; 324 86; 331 54; 339 115; 354 1000; 
 355 298; 356 108; 361 529; 362 183; 363 86; 
 450 176; 451 86; 452 36; 

Name: M000525_A306002-101-xxx_NA_1042510,06_PRED_MDN35_FAME_Luteolin (4TMS)
Synon: MST N: Luteolin (4TMS)
Synon: RI: 1042510,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A306002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A306002-101-xxx_
Synon: MST SEL MASS: 559|573|487|272|529
Synon: METB: M000525_NA_preferred
Synon: METB N: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-benzopyrone
Synon: METB N: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
Synon: METB N: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
Synon: METB N: 3' 4' 5 7-tetrahydroxyflavone
Synon: METB N: 3&#8242;,4&#8242;,5,7-Tetrahydroxyflavone
Synon: METB N: 3',4',5,7-tetrahydroxyflavone
Synon: METB N: 3',4',5,7-Tetrahydroxyflavone
Synon: METB N: 5,7,3',4'-Tetrahydroxyflavone
Synon: METB N: Flavone, 5,7,3',4'-tetrahydroxy-
Synon: METB N: luteolin
Synon: METB N: Luteolin
Synon: METB N: Luteolol
Synon: METB CAS: 491-70-3
Synon: METB KEGG: C01514
Synon: METB InChI: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
Synon: METB InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Synon: METB CLASS: Flavonoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e22c15e0-a21c-4762-bfb1-3ed452b4fc2a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H42O6Si4
MW: 574,961
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2687
Num Peaks: 57
 72 7; 76 10; 77 27; 91 10; 103 3; 
 105 3; 119 3; 121 3; 129 3; 131 14; 
 133 51; 135 24; 163 7; 165 10; 177 7; 
 179 7; 191 20; 193 65; 195 7; 219 3; 
 230 3; 237 3; 265 7; 267 3; 272 119; 
 273 44; 311 3; 339 3; 343 3; 399 3; 
 411 3; 413 10; 414 3; 415 38; 416 7; 
 443 17; 444 14; 458 17; 459 3; 471 3; 
 472 14; 484 10; 485 14; 486 31; 487 65; 
 488 41; 489 14; 519 3; 530 3; 557 61; 
 558 225; 559 1000; 560 734; 561 362; 562 123; 
 563 34; 564 3; 

Name: M000000_A306003-101-xxx_NA_1035367,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1035367,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A306003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A306003-101-xxx_
Synon: MST SEL MASS: 361|217|169|243|271
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e682aa14-85c4-4ed1-b8a6-2571b85075ac.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2688
Num Peaks: 37
 77 68; 79 182; 103 339; 117 159; 129 294; 
 130 68; 131 68; 133 114; 143 46; 155 46; 
 157 68; 169 248; 170 46; 189 91; 191 159; 
 204 114; 205 91; 206 68; 207 46; 217 453; 
 218 91; 219 46; 221 46; 229 68; 231 46; 
 243 159; 244 46; 245 46; 271 182; 272 46; 
 305 23; 319 68; 331 68; 361 1000; 362 271; 
 363 137; 364 23; 

Name: M001143_A306004-101-xxx_NA_1051726,88_TRUE_MDN35_FAME_Ergocalciferol (1TMS)
Synon: MST N: Ergocalciferol (1TMS)
Synon: RI: 1051726,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A306004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A306004-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001143_NA_correct
Synon: METB N: (3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol
Synon: METB N: (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol
Synon: METB N: (5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol
Synon: METB N: (5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol
Synon: METB N: activated ergosterol
Synon: METB N: calciferol
Synon: METB N: ercalciol
Synon: METB N: Ergocalciferol
Synon: METB N: ergocalciferolum
Synon: METB N: oleovitamin D2
Synon: METB N: viosterol
Synon: METB N: vitamin D2
Synon: METB N: Vitamina D2
Synon: METB KEGG: C05441
Synon: METB InChI: InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
Synon: METB InChIKey: MECHNRXZTMCUDQ-RKHKHRCZSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6bcda299-1c2c-4ecb-a490-b8a5269da7aa.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C31H52OSi
MW: 468,831
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2689
Num Peaks: 338
 70 231; 71 146; 72 49; 76 105; 77 340; 
 78 70; 79 593; 80 68; 81 1000; 82 133; 
 83 515; 84 45; 85 59; 86 15; 87 28; 
 88 9; 89 52; 90 11; 91 663; 92 79; 
 93 408; 94 66; 95 368; 96 40; 97 138; 
 98 17; 99 26; 100 4; 101 47; 102 26; 
 103 84; 104 36; 105 422; 106 51; 107 270; 
 108 42; 109 247; 110 28; 111 67; 112 8; 
 113 18; 114 6; 115 358; 116 99; 117 276; 
 118 85; 119 714; 120 85; 121 106; 122 16; 
 123 86; 124 16; 125 116; 126 22; 127 105; 
 128 451; 129 726; 130 168; 131 474; 132 94; 
 133 150; 134 24; 135 75; 136 11; 137 54; 
 138 6; 139 21; 140 7; 141 397; 142 251; 
 143 830; 144 295; 145 534; 146 94; 150 10; 
 151 25; 152 67; 153 122; 154 89; 155 329; 
 156 153; 157 698; 158 237; 159 372; 160 62; 
 161 30; 162 5; 163 27; 164 8; 165 112; 
 166 54; 167 111; 168 94; 169 352; 170 124; 
 171 262; 172 78; 173 85; 174 15; 175 13; 
 176 6; 177 10; 178 32; 179 51; 180 33; 
 181 123; 182 117; 183 267; 184 79; 185 208; 
 186 48; 187 30; 188 6; 189 9; 190 5; 
 191 12; 192 9; 193 32; 194 37; 195 113; 
 196 68; 197 263; 198 95; 199 144; 200 28; 
 201 27; 202 8; 203 7; 204 2; 205 13; 
 206 5; 207 18; 208 13; 209 90; 210 50; 
 211 336; 212 93; 213 84; 214 19; 215 9; 
 216 3; 217 7; 218 4; 219 9; 220 3; 
 221 12; 222 9; 223 55; 224 32; 225 73; 
 226 81; 227 47; 228 11; 229 7; 230 3; 
 231 7; 232 3; 233 6; 234 3; 235 13; 
 236 10; 237 86; 238 37; 239 90; 240 24; 
 241 11; 242 3; 243 3; 244 3; 245 4; 
 246 1; 247 4; 248 3; 249 8; 250 5; 
 251 102; 252 36; 253 193; 254 44; 255 11; 
 256 4; 257 3; 258 3; 259 3; 260 2; 
 261 3; 262 1; 263 1; 264 1; 265 24; 
 266 8; 267 15; 268 8; 269 5; 270 3; 
 271 4; 272 3; 273 2; 274 2; 279 16; 
 280 15; 281 10; 282 2; 283 3; 284 1; 
 285 3; 286 2; 287 3; 288 2; 289 3; 
 290 1; 293 16; 294 5; 295 3; 296 2; 
 297 2; 298 1; 299 2; 300 2; 301 2; 
 302 2; 303 2; 304 1; 305 1; 306 2; 
 307 3; 308 1; 309 1; 310 1; 311 2; 
 312 1; 313 2; 314 1; 315 1; 316 2; 
 317 1; 318 1; 319 1; 320 1; 321 2; 
 322 1; 323 5; 324 8; 325 4; 326 7; 
 327 5; 328 2; 330 1; 331 1; 332 1; 
 334 1; 335 7; 336 19; 337 432; 338 175; 
 339 47; 340 10; 341 5; 342 2; 343 5; 
 344 2; 345 1; 349 1; 351 0; 352 1; 
 356 0; 357 1; 358 1; 360 1; 361 3; 
 362 14; 363 435; 364 192; 365 42; 366 5; 
 368 0; 369 1; 370 0; 371 1; 372 0; 
 373 1; 374 0; 375 0; 376 2; 377 16; 
 378 57; 379 27; 380 5; 381 1; 383 0; 
 386 0; 388 1; 390 0; 391 1; 397 1; 
 398 1; 401 0; 404 1; 408 0; 411 0; 
 417 0; 422 1; 424 1; 425 2; 428 0; 
 432 0; 437 1; 439 1; 440 1; 442 0; 
 447 0; 451 0; 452 1; 453 8; 454 6; 
 455 2; 456 0; 467 9; 468 81; 469 61; 
 470 20; 471 4; 476 0; 485 0; 493 0; 
 494 0; 497 0; 501 0; 510 0; 513 0; 
 514 0; 519 0; 528 0; 532 0; 558 0; 
 576 0; 594 0; 599 1; 

Name: M000000_A307001-101-xxx_NA_1037402,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1037402,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A307001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A307001-101-xxx_
Synon: MST SEL MASS: 232|538|324|292|202
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f3a4757d-c066-407d-b9ef-2feac41de5ba.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2692
Num Peaks: 38
 88 8; 102 5; 116 5; 130 5; 133 35; 
 143 4; 160 11; 162 10; 164 5; 172 4; 
 186 6; 187 4; 200 15; 201 6; 202 27; 
 203 6; 207 4; 218 12; 221 7; 230 11; 
 231 9; 232 1000; 233 197; 234 48; 235 7; 
 266 4; 279 7; 290 4; 292 14; 293 6; 
 305 6; 324 22; 325 5; 450 4; 537 4; 
 538 22; 539 19; 540 12; 

Name: M000000_A307002-101-xxx_NA_1036743,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1036743,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A307002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A307002-101-xxx_
Synon: MST SEL MASS: 324|217|361|243|204
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/505f8706-e883-4850-b206-c18cac98e421.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2693
Num Peaks: 78
 70 43; 71 86; 72 129; 76 155; 77 207; 
 78 43; 79 69; 81 138; 83 43; 84 34; 
 85 86; 87 69; 88 52; 89 224; 90 34; 
 91 112; 93 34; 95 34; 97 34; 99 103; 
 101 250; 102 52; 103 621; 104 69; 105 103; 
 111 52; 113 69; 115 138; 116 121; 117 319; 
 119 112; 127 34; 129 578; 130 52; 131 241; 
 132 52; 133 526; 134 95; 135 86; 142 34; 
 143 121; 145 52; 155 69; 157 86; 159 34; 
 161 34; 163 43; 169 216; 170 43; 175 34; 
 177 43; 189 121; 191 198; 192 60; 193 52; 
 203 78; 204 198; 205 121; 206 43; 207 60; 
 217 1000; 218 250; 219 138; 221 69; 231 43; 
 235 43; 236 43; 243 112; 257 34; 262 52; 
 271 60; 324 164; 325 52; 334 43; 361 198; 
 362 78; 363 34; 450 34; 

Name: M000284_A307003-101-xxx_NA_1056043,12_TRUE_MDN35_FAME_Adenosine-5-monophosphate (5TMS)
Synon: MST N: Adenosine-5-monophosphate (5TMS)
Synon: RI: 1056043,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A307003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A307003-101-xxx_
Synon: MST SEL MASS: 169|315|382|230|258
Synon: METB: M000284_beta-D-_preferred
Synon: METB N: 5'-Adenosine monophosphate
Synon: METB N: 5'-adenylic acid
Synon: METB N: 5'-AMP
Synon: METB N: 5'-O-phosphonoadenosine
Synon: METB N: adenosine 5'-(dihydrogen phosphate)
Synon: METB N: Adenosine 5'-monophosphate
Synon: METB N: Adenosine 5'-monophosphate monohydrate
Synon: METB N: Adenosine 5'-monophosphate sodium salt
Synon: METB N: Adenosine 5'-phosphate
Synon: METB N: Adenosine 5'-triphosphate
Synon: METB N: ADENOSINE MONOPHOSPHATE
Synon: METB N: adenosine phosphate
Synon: METB N: adenosine-5'P
Synon: METB N: adenosini phosphas
Synon: METB N: Adenylate
Synon: METB N: Adenylic acid
Synon: METB N: Adenylic acid, 5'-
Synon: METB N: Ado5'P
Synon: METB N: AMP
Synon: METB N: fosfato de adenosina
Synon: METB N: PAdo
Synon: METB N: phosphate d'adenosine
Synon: METB CAS: 61-19-8
Synon: METB KEGG: C00020
Synon: METB MAPMAN: AMP
Synon: METB InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Synon: METB InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
Synon: METB CLASS: Nucleotide (Monophosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/886e5e17-3c0e-4e4c-b52d-50d972da84df.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C25H54N5O7PSi5
MW: 708,128
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2694
Num Peaks: 205
 70 11; 71 18; 76 12; 77 23; 81 39; 
 83 8; 84 25; 85 27; 86 10; 89 11; 
 92 5; 94 3; 95 13; 97 24; 98 5; 
 99 29; 100 11; 101 36; 102 6; 103 18; 
 106 2; 108 5; 109 11; 111 26; 112 4; 
 113 32; 114 10; 115 35; 116 18; 117 20; 
 118 8; 119 14; 121 5; 122 2; 123 7; 
 124 3; 125 16; 126 11; 127 17; 129 110; 
 130 14; 131 27; 133 81; 134 14; 135 25; 
 136 9; 137 11; 138 9; 139 6; 140 47; 
 141 29; 142 20; 143 39; 144 5; 145 11; 
 146 3; 150 7; 151 13; 152 4; 153 20; 
 154 6; 155 7; 156 6; 157 9; 158 8; 
 160 4; 162 5; 164 11; 165 49; 166 11; 
 167 8; 169 1000; 170 137; 171 76; 172 9; 
 175 5; 176 10; 177 7; 178 5; 179 7; 
 180 9; 181 17; 182 4; 184 7; 185 5; 
 186 6; 187 7; 189 3; 190 3; 191 21; 
 192 223; 193 40; 194 12; 195 16; 197 6; 
 201 3; 202 2; 204 6; 205 11; 206 70; 
 207 51; 208 112; 209 19; 211 120; 212 16; 
 213 8; 215 21; 216 10; 217 24; 218 7; 
 219 5; 220 7; 221 10; 222 5; 225 28; 
 226 5; 227 23; 228 6; 230 405; 231 90; 
 232 37; 233 8; 236 135; 237 23; 238 7; 
 243 165; 244 35; 245 19; 246 7; 247 5; 
 248 2; 253 10; 255 1; 257 13; 258 202; 
 259 54; 260 24; 262 4; 264 30; 265 8; 
 266 8; 267 3; 277 3; 278 29; 279 18; 
 280 59; 281 17; 282 7; 285 13; 286 8; 
 287 6; 288 2; 293 2; 295 1; 296 4; 
 299 173; 300 45; 301 24; 302 7; 303 5; 
 306 31; 307 6; 309 4; 314 12; 315 612; 
 316 158; 317 83; 318 14; 321 6; 322 30; 
 323 7; 328 2; 334 8; 337 66; 338 21; 
 339 12; 340 3; 342 1; 348 2; 359 5; 
 360 2; 370 2; 371 32; 372 8; 373 8; 
 374 4; 375 7; 376 17; 378 12; 379 3; 
 382 84; 383 27; 384 13; 385 3; 386 3; 
 387 15; 388 5; 411 6; 412 4; 436 1; 
 450 3; 466 32; 467 11; 468 6; 485 2; 

Name: M000000_A307004-101-xxx_NA_1039764,56_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1039764,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A307004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A307004-101-xxx_
Synon: MST SEL MASS: 354|361|450|339|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/96efab80-286f-4f92-9875-aab03764695d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2695
Num Peaks: 42
 79 208; 103 481; 117 173; 129 446; 131 138; 
 133 208; 155 69; 157 104; 169 346; 189 69; 
 191 242; 204 138; 205 104; 207 69; 217 723; 
 218 173; 219 104; 221 69; 229 69; 231 69; 
 232 69; 234 69; 243 277; 244 69; 245 69; 
 271 242; 281 104; 282 69; 319 69; 323 35; 
 324 35; 331 69; 339 138; 354 1000; 355 242; 
 356 104; 361 585; 362 173; 363 69; 450 208; 
 451 69; 452 35; 

Name: M000000_A307005-101-xxx_NA_1040368,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1040368,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A307005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A307005-101-xxx_
Synon: MST SEL MASS: 361|217|243|271|319
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/261ca940-2805-4556-a3d4-df2889aa873f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2696
Num Peaks: 44
 88 58; 103 183; 117 69; 129 252; 130 69; 
 131 69; 139 58; 155 58; 157 46; 161 35; 
 169 217; 189 46; 191 125; 192 46; 203 46; 
 205 58; 207 92; 217 356; 218 69; 221 46; 
 222 35; 229 35; 231 58; 243 160; 244 46; 
 246 46; 257 35; 271 160; 272 46; 298 35; 
 319 69; 331 58; 341 46; 361 1000; 362 298; 
 363 125; 365 35; 383 23; 412 23; 415 23; 
 494 23; 504 23; 511 23; 538 23; 

Name: M000870_A307006-101-xxx_NA_1042954,25_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 1042954,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A307006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A307006-101-xxx_
Synon: MST SEL MASS: 221|281|355|429|503
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8575997e-7cce-4ec9-a161-37729718ca9f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2697
Num Peaks: 152
 72 4; 85 9; 87 35; 88 9; 93 4; 
 94 4; 96 13; 103 35; 117 22; 118 4; 
 129 22; 131 66; 132 13; 133 53; 135 4; 
 145 57; 146 4; 154 4; 155 4; 159 4; 
 161 4; 165 9; 169 4; 177 13; 178 4; 
 179 9; 180 9; 191 48; 192 4; 193 22; 
 194 9; 204 48; 205 66; 206 22; 207 439; 
 208 92; 209 48; 219 9; 221 1000; 222 237; 
 223 123; 224 13; 225 9; 235 4; 236 4; 
 237 4; 249 13; 251 9; 253 13; 265 53; 
 266 22; 267 127; 268 39; 269 18; 279 39; 
 280 31; 281 601; 282 167; 283 105; 284 26; 
 285 4; 286 4; 289 4; 295 184; 296 53; 
 297 39; 298 9; 312 9; 313 4; 325 44; 
 326 13; 327 70; 328 31; 329 13; 339 26; 
 340 22; 341 189; 342 57; 343 35; 344 13; 
 353 9; 354 26; 355 575; 356 211; 357 132; 
 358 31; 359 22; 361 22; 362 4; 369 66; 
 370 31; 371 13; 372 4; 373 4; 383 4; 
 384 4; 387 9; 388 4; 391 4; 392 4; 
 399 18; 400 9; 401 57; 402 18; 403 4; 
 406 4; 413 4; 414 4; 415 44; 416 13; 
 417 9; 418 4; 425 4; 426 4; 428 26; 
 429 338; 430 171; 431 101; 432 35; 433 13; 
 434 4; 435 9; 436 4; 439 4; 451 9; 
 454 4; 459 9; 461 9; 463 4; 471 4; 
 475 13; 487 4; 489 4; 490 9; 502 9; 
 503 101; 504 70; 505 39; 506 18; 508 4; 
 517 4; 520 4; 527 4; 536 9; 538 4; 
 562 4; 563 4; 577 13; 578 9; 579 4; 
 580 4; 588 4; 

Name: M000284_A307007-101-xxx_NA_1035542,5_PRED_MDN35_FAME_Adenosine-5-monophosphate (4TMS) (Derivate not found)
Synon: MST N: Adenosine-5-monophosphate (4TMS) (Derivate not found)
Synon: RI: 1035542,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A307007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A307007-101-xxx_
Synon: MST SEL MASS: 169|315|382|230|258
Synon: METB: M000284_beta-D-_preferred
Synon: METB N: 5'-Adenosine monophosphate
Synon: METB N: 5'-adenylic acid
Synon: METB N: 5'-AMP
Synon: METB N: 5'-O-phosphonoadenosine
Synon: METB N: adenosine 5'-(dihydrogen phosphate)
Synon: METB N: Adenosine 5'-monophosphate
Synon: METB N: Adenosine 5'-monophosphate monohydrate
Synon: METB N: Adenosine 5'-monophosphate sodium salt
Synon: METB N: Adenosine 5'-phosphate
Synon: METB N: Adenosine 5'-triphosphate
Synon: METB N: ADENOSINE MONOPHOSPHATE
Synon: METB N: adenosine phosphate
Synon: METB N: adenosine-5'P
Synon: METB N: adenosini phosphas
Synon: METB N: Adenylate
Synon: METB N: Adenylic acid
Synon: METB N: Adenylic acid, 5'-
Synon: METB N: Ado5'P
Synon: METB N: AMP
Synon: METB N: fosfato de adenosina
Synon: METB N: PAdo
Synon: METB N: phosphate d'adenosine
Synon: METB CAS: 61-19-8
Synon: METB KEGG: C00020
Synon: METB MAPMAN: AMP
Synon: METB InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Synon: METB InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
Synon: METB CLASS: Nucleotide (Monophosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1f0200db-8829-4654-9437-c66e9c88789b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H46N5O7PSi4
MW: 635,946
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2698
Num Peaks: 250
 70 3; 71 4; 76 7; 77 7; 78 1; 
 79 1; 80 1; 81 28; 82 2; 83 3; 
 84 11; 85 9; 86 2; 87 2; 89 6; 
 91 2; 92 1; 93 2; 94 3; 95 4; 
 96 1; 97 12; 98 2; 99 12; 100 2; 
 101 26; 102 4; 103 13; 104 1; 105 2; 
 107 1; 108 13; 109 3; 110 1; 111 8; 
 112 2; 113 24; 114 4; 115 25; 116 13; 
 117 12; 118 2; 119 11; 120 2; 121 6; 
 122 1; 123 1; 125 12; 126 3; 127 15; 
 129 103; 130 13; 131 20; 132 1; 133 71; 
 134 10; 135 48; 136 78; 137 9; 138 1; 
 139 2; 140 47; 141 22; 142 22; 143 34; 
 144 4; 145 9; 150 6; 151 8; 152 1; 
 153 16; 154 2; 155 7; 156 6; 157 9; 
 158 4; 159 3; 160 2; 161 6; 162 2; 
 163 3; 164 48; 165 9; 166 2; 167 7; 
 169 1000; 170 133; 171 73; 172 9; 173 4; 
 174 4; 175 3; 176 2; 177 4; 178 2; 
 179 3; 181 10; 182 1; 183 3; 184 8; 
 185 4; 186 10; 187 3; 188 2; 189 4; 
 190 2; 191 7; 192 18; 193 9; 194 6; 
 195 12; 196 2; 197 3; 199 1; 201 1; 
 202 1; 203 1; 204 4; 205 3; 206 35; 
 207 40; 208 56; 209 11; 211 106; 212 13; 
 213 10; 214 16; 215 36; 216 8; 217 46; 
 218 10; 219 4; 220 3; 221 6; 222 3; 
 223 1; 225 27; 226 3; 227 26; 228 3; 
 229 8; 230 349; 231 74; 232 31; 233 6; 
 234 29; 235 4; 236 8; 237 4; 240 1; 
 241 3; 243 176; 244 36; 245 21; 246 4; 
 247 2; 248 4; 249 8; 250 39; 251 7; 
 252 2; 253 4; 255 2; 257 12; 258 192; 
 259 54; 260 21; 261 4; 262 17; 263 3; 
 264 1; 265 45; 266 12; 267 3; 268 1; 
 269 3; 274 1; 275 2; 276 2; 281 2; 
 282 1; 283 4; 284 1; 285 12; 286 3; 
 287 1; 288 2; 290 4; 297 1; 299 173; 
 300 37; 301 22; 302 10; 303 9; 304 26; 
 305 7; 306 16; 307 3; 308 1; 313 3; 
 315 626; 316 151; 317 84; 318 13; 319 3; 
 320 4; 321 1; 322 4; 323 1; 328 6; 
 329 1; 336 1; 337 2; 341 2; 344 1; 
 350 2; 351 3; 352 1; 357 2; 360 1; 
 364 1; 369 4; 370 2; 371 26; 372 7; 
 373 7; 374 1; 378 4; 379 1; 380 4; 
 381 1; 382 70; 383 26; 384 11; 385 3; 
 386 1; 387 10; 388 3; 389 2; 393 1; 
 394 71; 395 21; 396 8; 397 1; 411 9; 
 412 2; 413 1; 434 1; 485 1; 500 1; 

Name: M000000_A307008-101-xxx_NA_1039840,31_PRED_MDN35_FAME_RL3_1
Synon: MST N: RL3_1
Synon: RI: 1039840,31
Synon: RI MDN35 FAME: PRED
Synon: MST: A307008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A307008-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ae5d3eee-5857-488c-a13e-00cf252275aa.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2699
Num Peaks: 249
 70 7; 71 13; 76 8; 77 6; 78 1; 
 79 6; 80 2; 81 15; 82 5; 83 44; 
 84 5; 85 14; 86 2; 87 4; 88 1; 
 89 3; 90 1; 91 3; 93 8; 94 3; 
 95 10; 96 2; 97 15; 98 3; 99 9; 
 100 2; 101 16; 102 4; 103 49; 104 5; 
 105 4; 107 7; 108 2; 109 7; 110 2; 
 111 28; 112 3; 113 8; 115 64; 116 23; 
 117 176; 118 19; 119 10; 120 1; 121 1; 
 123 2; 124 1; 125 4; 126 1; 127 8; 
 129 88; 130 141; 131 68; 132 19; 133 34; 
 134 5; 135 26; 136 3; 137 1; 139 2; 
 141 8; 142 6; 143 60; 144 10; 145 27; 
 150 3; 151 3; 152 2; 153 19; 155 46; 
 156 10; 157 46; 158 11; 159 21; 160 3; 
 161 8; 162 1; 163 5; 164 1; 165 1; 
 167 3; 168 1; 169 7; 170 2; 171 18; 
 172 4; 173 5; 174 2; 175 11; 176 2; 
 177 3; 179 1; 181 1; 183 62; 184 12; 
 185 10; 186 2; 187 3; 189 54; 190 11; 
 191 84; 192 15; 193 7; 194 1; 195 1; 
 197 2; 198 1; 199 4; 200 2; 201 11; 
 202 3; 204 1000; 205 218; 206 97; 207 16; 
 208 3; 209 2; 210 1; 211 1; 213 2; 
 215 9; 217 212; 218 47; 219 25; 220 5; 
 221 9; 222 2; 223 2; 224 1; 225 2; 
 227 36; 228 7; 229 35; 230 11; 231 54; 
 232 15; 233 14; 234 3; 235 2; 237 1; 
 239 1; 241 3; 243 137; 244 31; 245 57; 
 246 16; 247 12; 248 3; 249 1; 253 1; 
 257 23; 258 6; 259 6; 260 1; 261 9; 
 262 2; 263 1; 265 2; 267 1; 269 1; 
 271 5; 273 144; 274 33; 275 16; 276 3; 
 277 1; 278 1; 279 1; 283 1; 285 1; 
 286 1; 287 1; 288 2; 289 3; 290 1; 
 291 9; 292 3; 293 2; 299 1; 301 2; 
 302 1; 303 2; 304 5; 305 12; 306 4; 
 307 2; 308 1; 311 1; 313 1; 315 15; 
 316 4; 317 10; 318 5; 319 54; 320 15; 
 321 8; 322 2; 323 1; 327 1; 331 1; 
 332 1; 333 5; 334 2; 335 1; 339 1; 
 341 1; 343 1; 345 1; 347 2; 348 1; 
 349 2; 350 1; 353 1; 355 1; 357 1; 
 361 21; 362 17; 363 247; 364 77; 365 36; 
 366 8; 367 2; 368 1; 374 3; 375 2; 
 376 1; 377 1; 379 1; 383 1; 387 2; 
 388 1; 389 2; 390 1; 393 1; 394 1; 
 399 1; 400 1; 401 1; 403 1; 404 1; 
 405 1; 406 1; 407 1; 417 1; 420 1; 
 443 8; 444 3; 445 1; 451 1; 

Name: M000000_A307009-101-xxx_NA_1039735,56_PRED_MDN35_FAME_18|0_10|0_Mycolic_acid_1MeO
Synon: MST N: 18|0_10|0_Mycolic_acid_1MeO
Synon: RI: 1039735,56
Synon: RI MDN35 FAME: PRED
Synon: MST: A307009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A307009-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b5eb15b1-a8f2-48eb-a680-50ce79820e02.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2700
Num Peaks: 157
 70 199; 71 495; 72 54; 79 36; 80 24; 
 81 289; 82 219; 83 767; 84 172; 85 401; 
 86 35; 87 98; 89 518; 90 28; 91 122; 
 92 21; 93 33; 95 292; 96 250; 97 1000; 
 98 158; 99 177; 101 44; 103 293; 104 20; 
 105 42; 108 14; 109 194; 110 127; 111 613; 
 112 125; 113 130; 114 18; 115 43; 117 34; 
 119 38; 122 25; 123 118; 124 83; 125 301; 
 126 80; 127 86; 128 20; 129 161; 130 34; 
 133 430; 134 58; 136 14; 137 39; 138 53; 
 139 132; 140 51; 141 42; 143 85; 146 185; 
 151 47; 152 48; 153 101; 154 35; 155 43; 
 156 13; 157 25; 159 518; 160 58; 164 12; 
 165 20; 166 35; 167 72; 168 28; 170 10; 
 171 30; 173 56; 174 12; 180 34; 181 56; 
 182 33; 183 27; 185 35; 187 23; 190 12; 
 194 39; 195 35; 196 16; 197 38; 201 24; 
 202 19; 206 10; 210 31; 211 25; 214 19; 
 215 42; 222 24; 223 20; 224 10; 225 37; 
 227 17; 243 32; 244 16; 251 31; 252 16; 
 256 8; 271 139; 272 36; 278 13; 279 11; 
 283 18; 286 420; 287 93; 288 34; 289 10; 
 291 11; 293 11; 296 12; 297 16; 299 125; 
 300 21; 301 12; 305 12; 307 10; 309 12; 
 311 17; 313 992; 314 275; 315 330; 316 75; 
 317 23; 320 11; 334 11; 337 12; 348 10; 
 364 7; 369 14; 377 10; 384 8; 385 11; 
 397 13; 404 13; 411 13; 412 7; 421 7; 
 425 11; 428 10; 434 27; 435 8; 479 19; 
 489 13; 492 7; 495 23; 501 6; 509 7; 
 511 688; 512 231; 513 58; 514 14; 521 7; 
 526 8; 551 8; 

Name: M000134_A308001-101-xxx_NA_1065235,12_TRUE_MDN35_FAME_Guanosine-5-monophosphate (6TMS)
Synon: MST N: Guanosine-5-monophosphate (6TMS)
Synon: RI: 1065235,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A308001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A308001-101-xxx_
Synon: MST SEL MASS: 169|315|382|230|258
Synon: METB: M000134_NA_correct
Synon: METB N: 5'-GMP
Synon: METB N: 5'-guanylic acid
Synon: METB N: GMP
Synon: METB N: Guanosine 5'-monophosphate
Synon: METB N: Guanosine 5'-phosphate
Synon: METB N: Guanosine monophosphate
Synon: METB N: Guanosine-5'-monophosphate
Synon: METB N: Guanylic acid
Synon: METB KEGG: C00144
Synon: METB MAPMAN: GMP
Synon: METB InChI: InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
Synon: METB InChIKey: RQFCJASXJCIDSX-UUOKFMHZSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6151fabd-8d25-421b-8fad-3b1403b53f6b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C28H62N5O8PSi6
MW: 796,308
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2702
Num Peaks: 131
 70 18; 71 17; 72 42; 76 22; 77 40; 
 80 8; 81 72; 85 23; 86 9; 87 12; 
 92 7; 93 8; 94 13; 97 33; 98 12; 
 99 38; 100 8; 101 60; 102 13; 103 27; 
 105 12; 108 60; 111 24; 113 38; 114 10; 
 115 44; 116 22; 117 23; 119 34; 121 14; 
 125 20; 126 7; 127 22; 129 115; 130 17; 
 131 46; 132 9; 133 168; 134 29; 135 190; 
 136 175; 137 35; 139 10; 140 54; 141 38; 
 142 42; 143 60; 144 12; 146 10; 150 13; 
 151 25; 153 27; 154 10; 157 15; 158 8; 
 159 13; 162 8; 163 10; 164 84; 165 23; 
 167 10; 168 7; 169 1000; 170 147; 171 93; 
 172 10; 174 11; 177 10; 181 32; 183 15; 
 184 12; 185 12; 186 18; 191 21; 193 26; 
 194 10; 195 30; 197 10; 206 46; 208 72; 
 209 20; 210 9; 211 189; 212 33; 213 21; 
 214 21; 215 34; 216 9; 217 38; 218 12; 
 225 40; 226 8; 227 43; 228 8; 230 267; 
 231 63; 232 27; 234 36; 235 8; 241 7; 
 243 137; 244 33; 245 19; 250 32; 253 9; 
 257 10; 258 140; 259 41; 260 15; 262 13; 
 265 40; 266 13; 285 15; 298 12; 299 162; 
 300 54; 301 27; 302 10; 303 14; 304 25; 
 306 19; 314 29; 315 469; 316 131; 317 63; 
 371 15; 382 38; 383 17; 387 11; 394 38; 
 395 16; 

Name: M000000_A308002-101-xxx_NA_1041628,94_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1041628,94
Synon: RI MDN35 FAME: PRED
Synon: MST: A308002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A308002-101-xxx_
Synon: MST SEL MASS: 217|133|191|232|155
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/28e3aa8d-1dd3-46d6-b991-446202aff81a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2703
Num Peaks: 220
 71 46; 76 73; 77 139; 78 26; 79 74; 
 81 76; 83 57; 84 33; 85 102; 87 54; 
 91 16; 93 40; 94 16; 95 35; 96 36; 
 97 46; 98 29; 99 52; 100 10; 103 100; 
 105 93; 106 11; 107 34; 109 53; 111 28; 
 113 15; 114 18; 115 19; 116 31; 117 54; 
 119 33; 120 11; 121 30; 122 13; 123 15; 
 125 17; 126 25; 127 65; 129 183; 132 18; 
 133 281; 134 56; 135 64; 136 27; 138 27; 
 141 14; 142 32; 144 20; 146 31; 150 29; 
 151 15; 152 9; 154 12; 155 57; 156 27; 
 158 18; 159 18; 161 18; 163 42; 164 27; 
 165 29; 166 19; 167 22; 168 15; 170 19; 
 174 17; 178 7; 187 13; 189 14; 190 20; 
 191 120; 192 17; 193 47; 194 26; 196 16; 
 197 21; 203 68; 204 98; 205 48; 207 84; 
 209 18; 212 7; 214 12; 215 10; 216 8; 
 217 1000; 218 257; 219 163; 223 27; 228 10; 
 229 40; 232 109; 233 25; 236 11; 240 9; 
 242 14; 243 40; 247 10; 250 14; 251 27; 
 252 9; 259 12; 262 8; 267 8; 268 16; 
 269 13; 273 10; 278 13; 283 7; 284 16; 
 286 9; 287 10; 290 10; 294 10; 295 7; 
 303 15; 304 7; 305 59; 306 25; 307 23; 
 309 15; 310 9; 318 10; 324 36; 329 7; 
 333 10; 334 8; 341 15; 342 8; 344 16; 
 351 10; 352 7; 355 22; 356 16; 377 14; 
 380 7; 383 9; 391 11; 392 10; 402 11; 
 414 11; 415 7; 416 10; 417 11; 418 18; 
 422 9; 425 6; 430 11; 433 13; 434 15; 
 436 9; 437 8; 438 7; 440 11; 444 10; 
 446 10; 448 16; 449 9; 450 16; 453 15; 
 454 10; 455 11; 456 7; 460 6; 461 16; 
 462 7; 463 20; 464 13; 465 8; 466 25; 
 468 18; 472 6; 473 13; 474 8; 476 8; 
 478 10; 479 18; 480 16; 483 8; 485 11; 
 486 8; 488 20; 489 9; 490 12; 492 10; 
 493 9; 496 7; 497 14; 500 13; 501 10; 
 506 12; 509 12; 515 7; 516 12; 519 10; 
 521 8; 522 7; 523 10; 526 7; 527 14; 
 528 7; 530 6; 534 5; 536 18; 537 12; 
 541 10; 545 7; 548 10; 555 7; 558 11; 
 560 6; 561 15; 562 9; 564 8; 565 6; 
 567 6; 570 7; 579 6; 586 7; 600 5; 

Name: M000000_A308003-101-xxx_NA_1038695,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1038695,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A308003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A308003-101-xxx_
Synon: MST SEL MASS: 361|217|169|243|271
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0c5c66dd-12f7-4810-ab61-711f55fca456.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2704
Num Peaks: 33
 71 107; 76 131; 77 141; 79 136; 81 201; 
 85 102; 96 193; 103 614; 117 315; 129 636; 
 131 161; 133 357; 157 121; 169 513; 170 109; 
 189 161; 191 253; 204 170; 205 131; 207 136; 
 217 837; 218 207; 219 104; 229 79; 231 84; 
 243 253; 245 66; 271 230; 319 92; 331 56; 
 361 1000; 362 339; 363 149; 

Name: M000000_A308004-101-xxx_NA_1032655,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1032655,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A308004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A308004-101-xxx_
Synon: MST SEL MASS: 396|219|532|307|381
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f8d4b57b-9ee4-44f2-84bd-dfece501ebc6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2705
Num Peaks: 43
 103 32; 116 32; 133 65; 169 32; 171 65; 
 174 32; 176 16; 191 48; 194 16; 207 65; 
 208 16; 219 352; 220 97; 222 32; 245 145; 
 249 48; 253 16; 256 16; 265 16; 267 16; 
 281 32; 307 48; 324 16; 333 48; 334 16; 
 345 16; 346 16; 361 16; 381 48; 382 16; 
 396 1000; 397 320; 398 162; 399 16; 430 16; 
 461 16; 469 16; 517 16; 532 113; 533 48; 
 534 32; 535 16; 557 16; 

Name: M000000_A308005-101-xxx_NA_1043015,06_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1043015,06
Synon: RI MDN35 FAME: PRED
Synon: MST: A308005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A308005-101-xxx_
Synon: MST SEL MASS: 361|169|217|271|243
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7a0e1428-9335-4ba4-a74a-d38a0be7d9e4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2706
Num Peaks: 35
 79 148; 81 56; 103 276; 117 111; 129 239; 
 131 74; 133 93; 143 56; 155 56; 157 56; 
 169 258; 170 37; 189 74; 191 74; 204 111; 
 205 74; 207 74; 217 369; 218 74; 219 37; 
 221 37; 229 56; 231 37; 243 186; 244 37; 
 245 37; 271 186; 272 37; 274 56; 319 74; 
 331 56; 361 1000; 362 276; 363 148; 364 37; 

Name: M000000_A309001-101-xxx_NA_1043584,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1043584,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A309001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A309001-101-xxx_
Synon: MST SEL MASS: 361|169|217|271|243
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fef9548d-fb86-4e76-bd10-9cfd4eedd3f3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2709
Num Peaks: 121
 70 31; 71 61; 72 122; 77 115; 79 115; 
 80 53; 81 237; 82 130; 83 69; 85 38; 
 86 31; 87 115; 89 160; 91 221; 92 46; 
 93 84; 94 76; 95 84; 96 115; 97 76; 
 99 38; 100 31; 101 191; 103 863; 104 76; 
 105 137; 106 31; 107 61; 108 61; 109 69; 
 110 53; 111 31; 113 107; 115 92; 116 92; 
 117 481; 118 46; 119 84; 121 61; 122 38; 
 123 61; 126 31; 129 954; 131 145; 132 69; 
 133 382; 134 130; 135 69; 137 53; 139 61; 
 141 53; 143 198; 144 31; 145 84; 146 137; 
 150 31; 153 46; 154 38; 155 191; 156 31; 
 157 282; 158 46; 163 46; 169 802; 170 130; 
 171 69; 173 46; 175 31; 177 53; 183 61; 
 189 214; 190 31; 191 176; 192 76; 202 405; 
 203 122; 204 275; 205 176; 210 53; 211 31; 
 217 863; 218 336; 219 99; 220 46; 227 31; 
 229 99; 231 122; 232 69; 233 53; 241 46; 
 243 374; 244 99; 245 84; 247 31; 249 31; 
 255 31; 257 38; 260 46; 261 31; 271 275; 
 272 61; 275 61; 276 31; 286 69; 287 31; 
 305 46; 312 31; 319 69; 331 69; 332 46; 
 360 46; 361 1000; 362 366; 363 145; 364 31; 
 440 31; 443 31; 446 31; 459 31; 460 31; 
 464 31; 

Name: M000000_A309002-101-xxx_NA_1042613,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1042613,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A309002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A309002-101-xxx_
Synon: MST SEL MASS: 378|450|289|174|363
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e0731517-d75a-4179-b74d-172456456c88.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2710
Num Peaks: 179
 72 30; 80 23; 86 124; 100 185; 101 28; 
 102 12; 103 183; 104 23; 115 5; 118 15; 
 131 119; 146 147; 153 13; 157 40; 160 58; 
 169 34; 171 41; 172 182; 173 44; 174 300; 
 175 40; 177 39; 182 32; 183 36; 184 12; 
 186 28; 188 30; 190 45; 198 5; 199 7; 
 200 26; 201 10; 212 4; 216 52; 217 18; 
 221 8; 224 9; 225 17; 227 12; 230 20; 
 231 28; 235 10; 238 8; 239 17; 244 10; 
 245 59; 246 185; 247 18; 248 17; 253 8; 
 254 100; 255 19; 258 17; 260 17; 261 18; 
 262 10; 263 24; 264 29; 270 11; 272 16; 
 273 73; 274 41; 276 27; 277 42; 278 68; 
 279 95; 280 37; 285 6; 287 70; 288 55; 
 289 262; 290 198; 291 64; 292 25; 293 35; 
 297 23; 299 8; 300 9; 301 6; 304 62; 
 311 11; 312 7; 315 7; 316 12; 321 4; 
 322 6; 325 17; 327 23; 328 4; 330 22; 
 331 33; 332 6; 335 9; 336 8; 338 5; 
 339 5; 345 11; 346 13; 347 12; 348 13; 
 349 20; 353 17; 359 19; 362 34; 363 80; 
 364 38; 365 9; 370 7; 375 44; 376 69; 
 377 374; 378 1000; 379 450; 380 175; 381 42; 
 382 11; 385 4; 386 11; 390 7; 397 11; 
 398 11; 399 22; 405 10; 407 22; 411 5; 
 420 9; 421 17; 424 14; 426 5; 427 10; 
 429 26; 431 9; 435 8; 441 19; 442 8; 
 443 24; 445 24; 449 43; 450 383; 451 255; 
 452 142; 453 31; 456 4; 457 7; 460 6; 
 462 5; 469 10; 470 14; 471 4; 477 9; 
 484 17; 491 6; 498 4; 502 4; 503 10; 
 505 10; 511 6; 513 7; 517 12; 518 7; 
 520 8; 539 11; 540 4; 543 7; 547 5; 
 549 8; 551 9; 553 8; 554 19; 556 7; 
 562 5; 563 13; 564 5; 568 4; 577 7; 
 581 4; 584 8; 589 4; 599 7; 

Name: M000000_A309004-101-xxx_NA_1042114,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1042114,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A309004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A309004-101-xxx_
Synon: MST SEL MASS: 246|297|331|263|173
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/352efdfd-bb0b-4400-8ef1-b5c84b232b25.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2711
Num Peaks: 85
 72 67; 76 67; 81 67; 89 61; 91 67; 
 92 18; 97 37; 101 55; 102 104; 103 785; 
 104 37; 105 55; 115 49; 116 67; 117 153; 
 118 31; 119 67; 128 141; 129 626; 130 129; 
 131 166; 133 135; 134 25; 143 104; 144 86; 
 154 12; 156 55; 157 135; 161 43; 167 12; 
 169 172; 170 37; 173 264; 174 104; 175 37; 
 178 18; 183 25; 186 43; 187 61; 188 25; 
 189 92; 191 110; 193 37; 200 25; 202 86; 
 203 49; 204 104; 205 31; 209 61; 217 589; 
 218 147; 219 67; 230 43; 231 86; 232 49; 
 233 141; 234 43; 246 1000; 247 804; 248 172; 
 249 25; 259 55; 260 25; 263 104; 264 18; 
 273 18; 276 31; 287 43; 297 294; 298 86; 
 305 37; 317 12; 318 37; 319 147; 320 74; 
 321 18; 325 31; 331 215; 332 67; 333 18; 
 334 18; 360 18; 371 12; 407 31; 515 18; 

Name: M001188_A309005-101-xxx_NA_1104835,62_TRUE_MDN35_FAME_Acacetin (2TMS)
Synon: MST N: Acacetin (2TMS)
Synon: RI: 1104835,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A309005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A309005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001188_NA_correct
Synon: METB N: 4'-Methoxy-5,7-dihydroxyflavone
Synon: METB N: 5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Synon: METB N: 5,7-dihydroxy-4'-methoxyflavone
Synon: METB N: Acacetin
Synon: METB CAS: 480-44-4
Synon: METB KEGG: C01470
Synon: METB InChI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
Synon: METB InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3d537202-b1e1-4d13-82e8-4b22239e0e1d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H28O5Si2
MW: 428,626
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2712
Num Peaks: 359
 70 10; 71 11; 72 17; 76 26; 77 84; 
 78 12; 79 20; 80 2; 81 6; 82 3; 
 83 25; 84 6; 85 18; 86 10; 87 16; 
 88 10; 89 56; 90 14; 91 15; 92 23; 
 93 15; 94 3; 95 8; 96 6; 97 7; 
 98 9; 99 41; 100 7; 101 13; 102 9; 
 103 20; 104 7; 105 18; 106 6; 107 25; 
 108 5; 109 10; 110 6; 111 12; 112 7; 
 113 12; 114 7; 115 17; 116 9; 117 30; 
 118 9; 119 21; 120 7; 121 13; 122 6; 
 123 9; 124 5; 125 12; 126 13; 127 12; 
 128 9; 129 8; 130 3; 131 13; 132 18; 
 133 46; 134 14; 135 53; 136 7; 137 9; 
 138 9; 139 26; 140 13; 141 12; 142 7; 
 143 12; 144 7; 145 9; 146 6; 150 20; 
 151 19; 152 15; 153 12; 154 8; 155 17; 
 156 10; 157 7; 158 7; 159 26; 160 5; 
 161 10; 162 13; 163 29; 164 10; 165 27; 
 166 10; 167 14; 168 8; 169 19; 170 14; 
 171 7; 172 2; 173 3; 174 3; 175 7; 
 176 11; 177 19; 178 66; 179 18; 180 5; 
 181 10; 182 6; 183 12; 184 21; 185 14; 
 186 3; 187 4; 188 2; 189 7; 190 7; 
 191 28; 192 12; 193 9; 194 6; 195 13; 
 196 4; 197 8; 198 10; 199 232; 200 36; 
 201 5; 202 2; 203 3; 204 1; 205 5; 
 206 5; 207 9; 208 4; 209 10; 210 7; 
 211 7; 212 2; 213 5; 214 1; 215 2; 
 216 1; 217 2; 218 2; 219 4; 220 2; 
 221 6; 222 4; 223 13; 224 5; 225 8; 
 226 3; 227 4; 228 1; 229 3; 230 1; 
 231 1; 232 1; 233 2; 234 2; 235 6; 
 236 4; 237 7; 238 4; 239 9; 240 8; 
 241 10; 242 4; 243 4; 244 1; 245 1; 
 246 0; 247 2; 248 3; 249 3; 250 3; 
 251 7; 252 6; 253 13; 254 6; 255 4; 
 256 2; 257 1; 258 1; 259 10; 260 2; 
 261 1; 262 1; 263 2; 264 2; 265 3; 
 266 4; 267 6; 268 10; 269 18; 270 6; 
 271 3; 272 7; 273 3; 274 1; 275 1; 
 276 0; 277 2; 278 1; 279 4; 280 10; 
 281 14; 282 9; 283 6; 284 3; 285 2; 
 286 1; 287 1; 289 1; 290 1; 291 1; 
 292 1; 293 2; 294 3; 295 10; 296 9; 
 297 20; 298 98; 299 26; 300 8; 301 2; 
 302 1; 303 1; 305 1; 306 0; 307 1; 
 308 2; 309 7; 310 7; 311 8; 312 25; 
 313 9; 314 4; 315 2; 316 1; 317 1; 
 318 0; 319 0; 320 2; 321 2; 322 2; 
 323 5; 324 6; 325 7; 326 8; 327 22; 
 328 7; 329 3; 330 1; 331 4; 332 2; 
 333 1; 334 1; 335 1; 336 1; 337 2; 
 338 5; 339 7; 340 29; 341 26; 342 9; 
 343 3; 344 3; 345 2; 346 1; 347 1; 
 348 0; 349 1; 350 0; 351 1; 352 1; 
 353 3; 354 7; 355 4; 356 4; 357 1; 
 358 0; 360 0; 363 0; 364 0; 365 0; 
 366 1; 367 3; 368 12; 369 17; 370 148; 
 371 66; 372 27; 373 8; 374 2; 376 0; 
 379 1; 380 1; 381 3; 382 5; 383 8; 
 384 9; 385 6; 386 3; 387 1; 388 1; 
 389 1; 390 1; 391 1; 392 1; 393 1; 
 394 1; 395 1; 396 3; 397 9; 398 42; 
 399 24; 400 9; 401 2; 402 0; 403 1; 
 404 2; 405 2; 406 3; 407 3; 408 4; 
 409 4; 410 6; 411 31; 412 111; 413 1000; 
 414 368; 415 144; 416 34; 417 8; 418 2; 
 419 0; 420 0; 421 0; 422 0; 423 0; 
 424 0; 426 1; 427 7; 428 4; 429 2; 
 437 0; 440 0; 441 0; 453 0; 456 0; 
 457 0; 473 0; 474 0; 475 0; 476 0; 
 479 0; 495 0; 497 0; 564 0; 

Name: M000000_A309006-101-xxx_NA_1045989,88_PRED_MDN35_FAME_D309090
Synon: MST N: D309090
Synon: RI: 1045989,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A309006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A309006-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e0db107d-f806-4ac6-95ac-3889abba9e2c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2713
Num Peaks: 208
 70 2; 71 8; 72 19; 76 17; 77 12; 
 78 7; 79 7; 83 5; 84 1; 85 2; 
 87 5; 88 7; 89 3; 90 2; 91 8; 
 92 6; 95 4; 96 13; 97 4; 98 1; 
 99 9; 100 2; 101 17; 102 55; 107 3; 
 108 4; 109 3; 110 2; 115 12; 116 5; 
 117 16; 118 2; 119 5; 124 6; 128 5; 
 129 13; 130 8; 131 26; 132 1; 133 47; 
 134 4; 135 11; 139 1; 141 1; 143 156; 
 144 17; 145 12; 146 2; 150 5; 151 2; 
 154 4; 156 3; 159 2; 160 1; 161 7; 
 162 4; 165 3; 167 2; 170 2; 171 26; 
 172 4; 173 2; 175 11; 176 2; 177 10; 
 179 5; 181 3; 183 2; 184 1; 185 2; 
 189 39; 190 11; 191 53; 192 6; 203 28; 
 204 16; 205 2; 207 21; 208 1; 209 3; 
 212 1; 214 10; 215 1; 216 1; 217 86; 
 218 16; 219 1000; 220 181; 221 84; 222 5; 
 223 3; 225 8; 231 1; 234 6; 235 2; 
 236 10; 237 3; 238 6; 241 4; 245 5; 
 246 5; 249 5; 250 4; 251 4; 253 8; 
 254 2; 260 1; 261 6; 262 1; 266 1; 
 269 1; 277 7; 278 7; 280 3; 286 2; 
 287 1; 290 5; 291 3; 292 47; 293 51; 
 294 14; 295 2; 296 3; 297 2; 301 2; 
 305 67; 306 14; 307 15; 308 25; 309 40; 
 310 10; 311 2; 315 6; 320 2; 321 3; 
 323 1; 324 1; 326 3; 327 1; 331 6; 
 332 2; 333 191; 334 51; 335 23; 336 3; 
 340 1; 341 2; 344 4; 357 1; 359 5; 
 369 1; 370 2; 373 7; 374 3; 376 2; 
 378 3; 381 2; 383 2; 387 2; 390 4; 
 394 1; 395 1; 396 1; 397 3; 400 1; 
 405 1; 407 5; 408 4; 419 2; 424 6; 
 427 2; 437 1; 439 1; 440 2; 451 2; 
 456 4; 467 3; 468 2; 469 3; 473 4; 
 486 1; 495 4; 497 1; 498 3; 502 4; 
 508 2; 509 1; 511 2; 522 5; 525 9; 
 526 2; 528 1; 536 2; 540 6; 546 2; 
 547 3; 550 3; 557 1; 562 2; 568 4; 
 569 9; 570 3; 571 3; 577 2; 580 1; 
 587 0; 596 1; 599 2; 

Name: M000000_A310001-101-xxx_NA_1045602,25_PRED_MDN35_FAME_NA310001 (classified unknown)
Synon: MST N: NA310001 (classified unknown)
Synon: RI: 1045602,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A310001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A310001-101-xxx_
Synon: MST SEL MASS: 249|255|345|372|266
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c5d8569f-d8e3-4ce4-ad30-af4fec5cf346.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2714
Num Peaks: 132
 72 41; 76 29; 88 24; 89 65; 91 41; 
 93 29; 101 24; 102 24; 103 100; 105 24; 
 113 6; 115 41; 117 165; 119 12; 125 6; 
 127 12; 129 59; 131 76; 133 153; 135 12; 
 139 12; 143 82; 145 276; 146 29; 151 129; 
 155 6; 160 12; 161 29; 162 6; 165 18; 
 166 29; 167 253; 168 35; 173 6; 175 53; 
 179 12; 181 18; 182 18; 183 71; 184 12; 
 189 18; 190 59; 191 259; 192 76; 193 59; 
 194 6; 195 24; 197 6; 203 29; 205 35; 
 208 29; 209 12; 211 6; 213 6; 215 24; 
 217 29; 218 100; 219 159; 220 24; 221 118; 
 222 41; 223 24; 224 6; 225 29; 230 53; 
 232 6; 233 24; 235 12; 236 265; 237 53; 
 238 6; 239 276; 240 82; 241 24; 242 6; 
 243 24; 244 12; 247 35; 248 18; 249 1000; 
 250 200; 251 188; 252 35; 253 12; 254 12; 
 255 947; 256 224; 257 212; 258 29; 266 241; 
 267 94; 268 24; 281 12; 283 41; 284 18; 
 285 18; 295 6; 298 6; 299 6; 313 18; 
 323 88; 324 12; 325 6; 327 6; 329 12; 
 331 12; 333 24; 334 29; 338 18; 339 118; 
 340 35; 344 35; 345 941; 346 365; 347 165; 
 348 29; 355 12; 357 6; 371 6; 372 100; 
 373 35; 374 12; 383 6; 393 6; 408 6; 
 411 6; 418 6; 419 24; 420 6; 462 6; 
 469 6; 516 6; 

Name: M000566_A310004-101-xxx_NA_1046514,81_PRED_MDN35_FAME_Hentriacontane, n-
Synon: MST N: Hentriacontane, n-
Synon: RI: 1046514,81
Synon: RI MDN35 FAME: PRED
Synon: MST: A310004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A310004-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|436
Synon: METB: M000566_n-_preferred
Synon: METB N: CH3-[CH2]29-CH3
Synon: METB N: Hentriacontan
Synon: METB N: hentriacontane
Synon: METB N: Hentriacontane
Synon: METB N: Hentriacontane, n-
Synon: METB N: n-hentriacontane
Synon: METB KEGG: C08376
Synon: METB InChI: InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
Synon: METB InChIKey: IUJAMGNYPWYUPM-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c4f0027c-e988-44ac-b476-83aa70b54809.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C31H64
MW: 436,841
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2715
Num Peaks: 83
 70 129; 71 1000; 72 51; 79 5; 81 22; 
 82 55; 83 188; 84 75; 85 686; 86 44; 
 95 12; 96 37; 97 185; 98 58; 99 296; 
 100 21; 109 5; 110 19; 111 103; 112 44; 
 113 193; 114 15; 123 4; 124 15; 125 59; 
 126 39; 127 141; 128 13; 138 12; 139 28; 
 140 33; 141 107; 142 10; 152 8; 153 17; 
 154 27; 155 82; 156 9; 166 6; 167 12; 
 168 22; 169 66; 170 8; 180 4; 181 8; 
 182 19; 183 54; 184 6; 194 4; 195 5; 
 196 17; 197 41; 198 5; 209 4; 210 13; 
 211 35; 212 4; 224 12; 225 30; 226 4; 
 238 10; 239 24; 240 4; 252 9; 253 21; 
 254 4; 266 6; 267 18; 280 8; 281 14; 
 294 5; 295 13; 308 4; 309 12; 322 4; 
 323 9; 336 4; 337 9; 351 8; 365 8; 
 379 8; 393 4; 436 8; 

Name: M000000_A310005-101-xxx_NA_1040225,69_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1040225,69
Synon: RI MDN35 FAME: PRED
Synon: MST: A310005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A310005-101-xxx_
Synon: MST SEL MASS: 396|219|532|307|381
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/910c0e86-0b6a-4f9a-b742-2cbf853a3651.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2716
Num Peaks: 42
 115 11; 131 22; 133 22; 135 22; 171 22; 
 178 22; 179 22; 189 11; 191 89; 192 22; 
 204 22; 207 22; 217 11; 219 354; 220 56; 
 221 22; 233 11; 245 100; 246 22; 249 11; 
 266 11; 281 22; 293 11; 295 11; 307 78; 
 308 11; 324 22; 327 11; 333 33; 341 11; 
 381 44; 382 11; 396 1000; 397 331; 398 154; 
 399 33; 400 11; 469 11; 517 11; 532 67; 
 533 44; 534 11; 

Name: M000000_A310007-101-xxx_NA_1048743,25_PRED_MDN35_FAME_D317120
Synon: MST N: D317120
Synon: RI: 1048743,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A310007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A310007-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/201fa95c-c48c-4bbe-9c55-e5052f2b5ec2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2717
Num Peaks: 46
 83 4; 96 22; 117 20; 120 3; 131 5; 
 133 18; 137 1; 143 57; 145 57; 164 1; 
 178 4; 189 10; 190 3; 191 17; 192 3; 
 204 3; 207 47; 208 13; 209 2; 216 3; 
 217 109; 218 22; 219 65; 221 48; 222 6; 
 231 5; 248 3; 249 1000; 250 187; 251 39; 
 266 14; 290 2; 292 3; 323 24; 327 5; 
 332 4; 333 17; 334 8; 338 3; 364 1; 
 432 5; 447 11; 493 5; 518 2; 554 3; 
 599 16; 

Name: M000003_A311001-101-xxx_NA_1026553,38_TRUE_MDN35_FAME_Quinic acid, 3-caffeoyl-, trans- (6TMS)
Synon: MST N: Quinic acid, 3-caffeoyl-, trans- (6TMS)
Synon: RI: 1026553,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A311001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A311001-101-xxx_
Synon: MST SEL MASS: 345|255|397|324|219
Synon: METB: M000003_E-_preferred
Synon: METB N: (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
Synon: METB N: [1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
Synon: METB N: 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate
Synon: METB N: 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)
Synon: METB N: 3-(3,4-Dihydroxycinnamoyl)quinic acid
Synon: METB N: 3-Caffeoylquinic acid
Synon: METB N: 3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid
Synon: METB N: 3-O-Caffeoylquinic acid
Synon: METB N: 5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid
Synon: METB N: Chlorogenate
Synon: METB N: chlorogenic acid
Synon: METB N: Chlorogenic acid
Synon: METB N: Chlorogenic acid hemihydrate
Synon: METB N: Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Synon: METB N: Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Synon: METB N: Quinic acid, 3-caffeoyl-
Synon: METB N: Quinic acid, 3-caffeoyl-, E-
Synon: METB N: Quinic acid, 3-caffeoyl-, EZ-
Synon: METB N: Quinic acid, 3-caffeoyl-, hemihydrate
Synon: METB N: Quinic acid, 3-caffeoyl-, trans-
Synon: METB CAS: 202650-88-2
Synon: METB KEGG: C00852
Synon: METB MAPMAN: Chlorogenate
Synon: METB InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Synon: METB InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N
Synon: METB CLASS: Conjugate (Phenylpropanoyl, Quinic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a7805fdf-1028-4275-a8f1-3620610199f6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C34H66O9Si6
MW: 787,396
CAS#: NA
Comment: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2718
Num Peaks: 245
 70 24; 71 24; 72 111; 76 59; 77 86; 
 78 28; 79 63; 81 20; 83 37; 85 36; 
 86 25; 87 24; 88 32; 89 60; 90 22; 
 91 81; 92 29; 93 62; 94 33; 95 28; 
 96 43; 97 19; 98 25; 99 29; 101 67; 
 102 37; 103 203; 104 24; 105 82; 106 28; 
 107 12; 109 20; 111 26; 113 21; 115 99; 
 116 46; 117 135; 118 14; 119 62; 121 31; 
 123 14; 125 13; 127 38; 128 28; 129 179; 
 130 24; 131 164; 132 28; 133 300; 134 50; 
 135 78; 136 13; 137 30; 139 27; 140 15; 
 141 50; 142 26; 143 131; 144 17; 145 44; 
 146 14; 150 30; 151 130; 152 34; 153 28; 
 154 16; 155 44; 156 31; 157 29; 159 12; 
 160 18; 161 46; 162 11; 163 61; 164 27; 
 165 19; 166 37; 167 188; 168 29; 169 42; 
 171 30; 173 19; 174 20; 175 44; 176 25; 
 177 27; 179 38; 180 16; 181 35; 182 29; 
 183 102; 184 28; 185 22; 187 20; 189 41; 
 190 48; 191 534; 192 119; 193 106; 194 22; 
 195 37; 197 33; 201 22; 203 39; 204 52; 
 205 43; 206 10; 207 74; 208 14; 209 38; 
 210 18; 211 17; 215 41; 216 35; 217 91; 
 218 26; 219 669; 220 130; 221 87; 222 24; 
 223 48; 224 17; 225 24; 226 13; 229 20; 
 230 73; 231 25; 232 15; 233 37; 234 9; 
 235 20; 236 26; 237 14; 238 15; 239 308; 
 240 103; 241 44; 242 28; 243 36; 244 30; 
 245 22; 246 8; 247 29; 248 12; 249 57; 
 250 14; 251 16; 253 7; 254 21; 255 1000; 
 256 264; 257 183; 258 36; 259 21; 261 14; 
 263 9; 265 12; 266 26; 267 49; 268 19; 
 269 17; 271 16; 273 14; 275 15; 277 23; 
 278 8; 279 33; 280 41; 281 30; 282 13; 
 283 74; 284 28; 285 30; 286 7; 287 12; 
 289 28; 290 22; 291 39; 292 84; 293 57; 
 294 19; 295 20; 297 13; 299 22; 300 6; 
 301 5; 304 21; 305 52; 306 34; 307 578; 
 308 181; 309 71; 310 23; 311 15; 313 33; 
 314 15; 315 9; 321 24; 322 19; 323 15; 
 324 255; 325 76; 326 33; 327 23; 328 7; 
 329 20; 330 16; 331 30; 332 16; 333 38; 
 334 36; 335 12; 336 12; 343 11; 344 36; 
 345 972; 346 361; 347 173; 348 51; 349 15; 
 357 16; 358 10; 371 15; 372 104; 373 47; 
 374 22; 375 8; 377 15; 380 15; 381 74; 
 382 30; 383 12; 389 11; 395 13; 396 38; 
 397 117; 398 53; 399 33; 400 5; 419 25; 
 420 11; 421 13; 462 13; 463 16; 471 21; 

Name: M000000_A311002-101-xxx_NA_1048113,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1048113,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A311002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A311002-101-xxx_
Synon: MST SEL MASS: 597|204|217|337|243
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0474c672-d911-40e4-8ab7-15fa4d072a9c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2719
Num Peaks: 84
 81 16; 89 6; 101 28; 103 223; 104 20; 
 105 10; 113 5; 115 7; 116 15; 117 39; 
 127 4; 129 230; 130 26; 131 36; 133 34; 
 134 5; 142 5; 143 22; 145 13; 155 16; 
 157 17; 159 6; 161 7; 169 49; 170 6; 
 171 8; 173 5; 175 6; 177 10; 183 5; 
 189 39; 191 110; 192 20; 193 8; 199 4; 
 204 1000; 205 193; 206 83; 207 16; 215 4; 
 217 222; 218 53; 219 48; 220 11; 221 11; 
 230 5; 231 12; 232 3; 233 6; 243 55; 
 244 13; 245 10; 247 4; 249 4; 257 3; 
 259 6; 265 4; 271 31; 272 8; 273 5; 
 289 18; 290 3; 291 9; 293 4; 305 16; 
 306 6; 309 4; 317 10; 318 5; 319 12; 
 320 5; 321 3; 331 10; 332 5; 333 4; 
 337 49; 338 15; 339 7; 361 72; 362 22; 
 363 12; 364 3; 451 5; 597 39; 

Name: M000000_A311003-101-xxx_NA_1046517,19_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1046517,19
Synon: RI MDN35 FAME: PRED
Synon: MST: A311003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A311003-101-xxx_
Synon: MST SEL MASS: 316|217|361|450|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/056a8112-fce8-4853-b69e-8d9a2570c3d8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2720
Num Peaks: 90
 71 46; 72 37; 77 37; 78 11; 79 29; 
 81 46; 83 14; 85 17; 88 11; 89 32; 
 90 14; 91 11; 95 11; 99 20; 101 60; 
 103 201; 104 26; 105 17; 106 11; 107 14; 
 109 11; 113 17; 115 14; 116 14; 117 77; 
 121 11; 127 14; 129 166; 131 60; 133 77; 
 134 29; 135 32; 142 14; 143 60; 144 23; 
 145 29; 150 11; 155 26; 157 17; 163 17; 
 169 135; 170 17; 174 17; 189 14; 191 106; 
 192 23; 193 11; 202 29; 207 20; 209 20; 
 215 11; 216 14; 217 1000; 218 261; 219 89; 
 227 23; 228 14; 229 26; 230 20; 231 14; 
 232 77; 233 11; 239 57; 240 14; 242 17; 
 243 80; 244 57; 245 23; 257 17; 258 11; 
 259 17; 271 32; 301 11; 305 40; 306 11; 
 315 14; 316 252; 317 89; 318 49; 319 20; 
 340 11; 361 92; 362 37; 363 14; 375 11; 
 444 11; 450 29; 451 23; 452 11; 460 14; 

Name: M000000_A311004-101-xxx_NA_1046778,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1046778,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A311004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A311004-101-xxx_
Synon: MST SEL MASS: 375|318|305|465|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/70c1a62e-0f9d-482c-9764-67c30cd6c897.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2721
Num Peaks: 36
 103 252; 129 380; 143 225; 169 217; 189 110; 
 191 819; 192 127; 204 1000; 205 202; 206 76; 
 217 994; 218 188; 221 57; 230 208; 231 69; 
 233 119; 243 52; 265 37; 291 60; 292 75; 
 293 87; 294 31; 305 654; 306 199; 318 509; 
 319 202; 320 88; 331 37; 343 56; 375 371; 
 376 111; 377 56; 433 106; 434 43; 435 31; 
 465 38; 

Name: M000289_A311006-101-xxx_NA_1105526,38_TRUE_MDN35_FAME_Adenosine-3',5'-cyclic-monophosphate (3TMS)
Synon: MST N: Adenosine-3',5'-cyclic-monophosphate (3TMS)
Synon: RI: 1105526,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A311006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A311006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000289_NA_correct
Synon: METB N: (2R,4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
Synon: METB N: 3&#8242;,5&#8242;-Cyclic AMP
Synon: METB N: 3',5'-cyclic AMP
Synon: METB N: 3',5'-Cyclic AMP
Synon: METB N: Adenosine 3&#8242;,5&#8242;-cyclic monophosphate
Synon: METB N: adenosine 3',5'-(hydrogen phosphate)
Synon: METB N: adenosine 3',5'-cyclic monophosphate
Synon: METB N: Adenosine 3',5'-cyclic monophosphate
Synon: METB N: Adenosine 3',5'-phosphate
Synon: METB N: Adenosine 3':5'-Cyclic monophosphate free acid
Synon: METB N: Adenosine 3':5'-cyclicmonophosphate
Synon: METB N: ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE
Synon: METB N: cAMP
Synon: METB N: Cyclic adenylic acid
Synon: METB N: Cyclic AMP
Synon: METB CAS: 60-92-4
Synon: METB KEGG: C00575
Synon: METB MAPMAN: cAMP
Synon: METB InChI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
Synon: METB InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/564c104e-f8cc-4df6-9120-755b165c27ad.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C19H36N5O6PSi3
MW: 545,750
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2722
Num Peaks: 370
 70 66; 71 61; 72 119; 76 57; 77 215; 
 78 28; 79 74; 80 24; 81 154; 82 27; 
 83 41; 84 209; 85 146; 86 52; 87 26; 
 88 15; 89 58; 90 8; 91 36; 92 27; 
 93 37; 94 30; 95 43; 96 39; 97 178; 
 98 44; 99 149; 100 49; 101 133; 102 28; 
 103 89; 104 13; 105 28; 106 26; 107 65; 
 108 86; 109 110; 110 26; 111 141; 112 34; 
 113 42; 114 9; 115 49; 116 48; 117 48; 
 118 20; 119 82; 120 22; 121 109; 122 25; 
 123 80; 124 23; 125 113; 126 30; 127 51; 
 128 12; 129 132; 130 25; 131 33; 132 17; 
 133 341; 134 63; 135 276; 136 305; 137 210; 
 138 67; 139 45; 140 247; 141 66; 142 136; 
 143 123; 144 27; 145 39; 146 16; 150 29; 
 151 50; 152 18; 153 140; 154 28; 155 173; 
 156 24; 157 27; 158 27; 159 17; 160 16; 
 161 14; 162 37; 163 29; 164 301; 165 250; 
 166 53; 167 44; 168 23; 169 453; 170 76; 
 171 79; 172 20; 173 23; 174 18; 175 18; 
 176 53; 177 42; 178 23; 179 60; 180 38; 
 181 97; 182 19; 183 42; 184 11; 185 14; 
 186 21; 187 12; 188 12; 189 12; 190 23; 
 191 59; 192 661; 193 165; 194 47; 195 79; 
 196 17; 197 34; 198 7; 199 7; 200 5; 
 201 7; 202 16; 203 12; 204 29; 205 55; 
 206 157; 207 211; 208 524; 209 125; 210 42; 
 211 891; 212 148; 213 96; 214 61; 215 13; 
 216 8; 217 18; 218 30; 219 12; 220 259; 
 221 65; 222 26; 223 12; 224 5; 225 187; 
 226 41; 227 163; 228 33; 229 25; 230 12; 
 231 21; 232 20; 233 20; 234 35; 235 15; 
 236 1000; 237 187; 238 55; 239 9; 240 4; 
 241 15; 242 6; 243 312; 244 63; 245 36; 
 246 19; 247 16; 248 13; 249 38; 250 51; 
 251 19; 252 6; 253 14; 254 7; 255 6; 
 256 5; 257 11; 258 48; 259 18; 260 19; 
 261 8; 262 24; 263 10; 264 31; 265 98; 
 266 26; 267 17; 268 5; 269 9; 270 4; 
 271 6; 272 17; 273 5; 274 13; 275 5; 
 276 11; 277 12; 278 25; 279 16; 280 27; 
 281 97; 282 26; 283 15; 284 4; 285 27; 
 286 32; 287 9; 288 19; 289 5; 290 16; 
 291 5; 292 5; 293 11; 294 9; 295 24; 
 296 7; 297 4; 298 1; 299 56; 300 15; 
 301 12; 302 13; 303 33; 304 24; 305 8; 
 306 79; 307 26; 308 12; 309 13; 310 305; 
 311 75; 312 33; 313 5; 314 11; 315 7; 
 316 4; 317 2; 318 1; 319 2; 320 3; 
 321 12; 322 79; 323 47; 324 14; 325 6; 
 326 2; 327 6; 328 7; 329 2; 330 2; 
 331 2; 332 3; 333 2; 334 11; 335 3; 
 336 5; 337 155; 338 86; 339 33; 340 9; 
 341 7; 342 3; 343 2; 344 5; 345 2; 
 346 8; 347 5; 348 8; 349 3; 350 3; 
 353 1; 354 0; 355 11; 356 4; 357 2; 
 358 2; 359 12; 360 10; 361 15; 362 6; 
 363 2; 364 1; 365 0; 366 0; 367 2; 
 368 2; 369 3; 370 1; 371 1; 372 1; 
 373 8; 374 10; 375 21; 376 14; 377 8; 
 378 62; 379 19; 380 7; 381 1; 382 2; 
 383 16; 384 9; 385 4; 386 2; 387 1; 
 392 1; 393 1; 394 0; 396 0; 400 0; 
 401 3; 403 1; 404 0; 410 0; 411 1; 
 412 2; 413 1; 414 1; 415 3; 416 1; 
 417 2; 418 0; 419 0; 421 0; 426 0; 
 427 0; 428 1; 429 3; 430 1; 433 4; 
 434 1; 435 1; 436 0; 440 3; 441 3; 
 442 11; 443 4; 444 1; 454 1; 455 15; 
 456 9; 457 3; 458 65; 459 18; 460 10; 
 462 0; 471 0; 472 1; 473 1; 474 1; 
 476 1; 499 0; 516 0; 528 2; 529 24; 
 530 101; 531 47; 532 23; 533 6; 534 2; 
 544 2; 545 7; 546 3; 547 2; 548 0; 

Name: M001140_A311007-101-xxx_NA_1078749,25_TRUE_MDN35_FAME_Pregnane-3alpha,21-diol-11,20-dione, 5beta- (1MEOX) (2TMS) BP
Synon: MST N: Pregnane-3alpha,21-diol-11,20-dione, 5beta- (1MEOX) (2TMS) BP
Synon: RI: 1078749,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A311007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A311007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001140_NA_correct
Synon: METB N: Pregnane-3alpha,21-diol-11,20-dione, 5beta-
Synon: METB KEGG: C05478
Synon: METB InChI: InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,19-,20+,21+/m1/s1
Synon: METB InChIKey: XWYBFXIUISNTQG-RHBMFIQRSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c5437681-1ab2-46ab-822b-a8e7c711240a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C28H51NO4Si2
MW: 521,881
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2723
Num Peaks: 312
 70 132; 72 126; 76 161; 77 392; 78 176; 
 79 539; 80 140; 81 329; 82 86; 84 121; 
 85 52; 86 36; 87 50; 88 250; 89 934; 
 90 104; 91 600; 92 101; 93 436; 94 140; 
 95 205; 96 69; 97 24; 98 389; 99 50; 
 100 92; 101 107; 102 54; 103 1000; 104 111; 
 105 544; 106 139; 107 305; 108 96; 109 96; 
 110 45; 111 27; 112 43; 113 70; 114 74; 
 115 143; 116 77; 117 93; 118 117; 119 262; 
 120 77; 121 126; 122 54; 123 43; 124 28; 
 126 39; 127 51; 128 114; 130 142; 131 166; 
 132 82; 133 150; 134 59; 135 71; 136 30; 
 137 8; 139 9; 140 24; 141 66; 142 148; 
 143 111; 144 108; 145 122; 146 68; 150 11; 
 152 20; 153 12; 154 58; 155 90; 156 147; 
 157 96; 158 125; 159 130; 160 51; 161 56; 
 162 34; 165 22; 166 28; 168 25; 169 41; 
 170 68; 171 55; 172 308; 173 113; 174 43; 
 175 157; 176 69; 177 17; 178 16; 179 16; 
 180 15; 181 36; 182 36; 183 47; 184 28; 
 185 58; 186 37; 187 45; 188 476; 189 111; 
 190 51; 191 22; 192 10; 193 64; 194 26; 
 195 36; 196 20; 197 27; 198 16; 199 25; 
 200 28; 201 32; 202 42; 203 26; 204 6; 
 206 8; 207 63; 208 25; 209 32; 210 24; 
 211 31; 212 24; 213 21; 214 24; 215 31; 
 216 17; 217 18; 218 12; 219 6; 220 9; 
 221 28; 222 17; 223 35; 224 27; 225 22; 
 226 21; 227 26; 228 20; 229 47; 230 22; 
 231 5; 232 10; 233 7; 234 12; 235 8; 
 236 5; 237 20; 238 18; 239 23; 240 29; 
 241 128; 242 26; 243 59; 244 18; 245 6; 
 246 12; 248 12; 249 16; 250 11; 251 21; 
 252 16; 253 24; 254 21; 255 26; 256 22; 
 257 10; 258 7; 259 3; 261 14; 262 13; 
 263 5; 264 10; 265 19; 266 5; 267 11; 
 268 12; 269 22; 270 5; 271 11; 272 5; 
 273 2; 274 14; 275 5; 276 3; 277 6; 
 278 10; 279 7; 280 4; 282 67; 283 32; 
 284 4; 286 7; 287 5; 288 2; 289 3; 
 290 13; 291 10; 292 12; 293 11; 294 21; 
 295 6; 296 11; 297 20; 300 5; 301 9; 
 302 6; 303 4; 304 6; 305 12; 307 1; 
 308 8; 309 3; 310 52; 311 14; 312 6; 
 313 4; 314 1; 315 11; 317 7; 318 5; 
 320 3; 322 10; 325 4; 327 3; 328 22; 
 331 4; 334 18; 335 12; 336 5; 337 10; 
 339 2; 341 7; 342 3; 344 8; 345 4; 
 346 7; 347 10; 354 10; 355 15; 356 8; 
 358 2; 359 4; 360 5; 362 5; 366 2; 
 369 7; 370 15; 371 3; 372 13; 376 11; 
 377 100; 378 45; 379 7; 380 3; 382 6; 
 383 9; 384 13; 385 9; 386 2; 387 10; 
 399 4; 400 112; 401 54; 402 31; 403 12; 
 404 11; 415 6; 416 60; 417 29; 418 13; 
 419 8; 421 5; 429 1; 430 17; 431 121; 
 432 62; 433 13; 434 3; 435 0; 443 3; 
 444 4; 459 3; 460 2; 461 6; 465 0; 
 471 0; 474 2; 485 3; 489 4; 490 13; 
 491 18; 492 5; 505 8; 506 30; 507 18; 
 508 15; 509 1; 511 1; 514 0; 520 3; 
 521 26; 522 19; 523 5; 537 1; 581 1; 
 588 1; 593 0; 

Name: M000000_A312001-101-xxx_NA_1050926,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1050926,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A312001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A312001-101-xxx_
Synon: MST SEL MASS: 218|203|129|103|163
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/377ab773-f946-4076-913e-dc4c0dd89b8c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2725
Num Peaks: 100
 70 36; 71 167; 72 32; 77 24; 79 20; 
 80 4; 81 68; 82 9; 83 107; 84 28; 
 85 89; 86 8; 87 27; 89 63; 95 50; 
 97 66; 98 39; 99 25; 101 139; 102 11; 
 103 569; 104 52; 105 40; 109 28; 111 25; 
 112 10; 113 45; 115 54; 116 38; 117 83; 
 118 9; 123 13; 125 9; 128 15; 129 1000; 
 130 134; 131 168; 132 25; 133 105; 134 17; 
 135 11; 145 39; 146 21; 150 14; 151 10; 
 154 2; 159 26; 162 4; 163 48; 164 14; 
 171 7; 173 11; 174 13; 175 26; 176 7; 
 177 17; 178 5; 188 7; 189 13; 190 3; 
 191 151; 192 25; 197 3; 199 3; 201 25; 
 202 4; 203 192; 218 520; 219 122; 220 40; 
 221 15; 237 5; 257 14; 269 3; 271 4; 
 278 5; 299 1; 313 4; 315 2; 323 4; 
 328 2; 339 4; 348 2; 349 3; 396 10; 
 397 39; 398 22; 399 8; 466 3; 469 2; 
 472 4; 473 5; 487 7; 489 5; 521 3; 
 539 3; 543 8; 544 9; 570 2; 574 2; 

Name: M000000_A312002-101-xxx_NA_1051117_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1051117
Synon: RI MDN35 FAME: PRED
Synon: MST: A312002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A312002-101-xxx_
Synon: MST SEL MASS: 293|341|263|165|203
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e721ae6a-c213-4b81-889d-924f5ad97584.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2726
Num Peaks: 152
 70 13; 71 118; 76 13; 77 14; 79 14; 
 81 32; 82 3; 83 111; 84 7; 85 53; 
 86 3; 89 4; 91 32; 92 5; 93 6; 
 95 24; 97 95; 98 8; 99 17; 103 44; 
 104 4; 105 14; 107 15; 109 19; 111 83; 
 112 8; 113 9; 115 45; 116 6; 117 21; 
 118 3; 119 10; 121 21; 122 3; 123 10; 
 125 48; 126 5; 127 9; 129 15; 130 29; 
 131 12; 132 3; 133 13; 134 4; 135 17; 
 136 16; 137 9; 138 3; 139 18; 143 102; 
 144 17; 145 12; 150 4; 151 6; 153 7; 
 155 3; 157 13; 159 13; 160 6; 161 16; 
 162 5; 163 9; 164 28; 165 91; 166 11; 
 171 4; 173 6; 175 88; 176 15; 177 17; 
 178 8; 179 5; 185 8; 186 3; 187 6; 
 188 7; 189 14; 190 4; 191 14; 192 3; 
 193 6; 194 3; 195 3; 201 5; 203 62; 
 204 13; 205 20; 207 20; 208 6; 209 10; 
 210 7; 211 3; 213 3; 217 6; 219 9; 
 221 43; 222 12; 223 15; 224 5; 225 3; 
 231 5; 233 6; 235 30; 236 9; 237 57; 
 238 8; 239 58; 240 9; 241 3; 245 3; 
 247 17; 249 12; 250 70; 251 42; 252 9; 
 253 3; 263 110; 264 21; 265 82; 266 15; 
 267 6; 275 8; 277 9; 278 12; 279 12; 
 281 16; 282 4; 283 3; 293 1000; 294 205; 
 295 65; 296 10; 297 3; 325 3; 341 525; 
 342 133; 343 35; 344 6; 355 19; 356 6; 
 357 5; 369 3; 413 7; 414 3; 428 13; 
 429 13; 430 25; 431 9; 475 3; 503 57; 
 504 20; 505 7; 

Name: M001144_A312003-101-xxx_NA_1080313_TRUE_MDN35_FAME_Pregn-4-ene-11beta-17alpha-diol-3-20-dione (2MEOX) (2TMS) MP
Synon: MST N: Pregn-4-ene-11beta-17alpha-diol-3-20-dione (2MEOX) (2TMS) MP
Synon: RI: 1080313
Synon: RI MDN35 FAME: TRUE
Synon: MST: A312003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A312003-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001144_NA_correct
Synon: METB N: Pregn-4-ene-11beta-17alpha-diol-3-20-dione
Synon: METB KEGG: C05497
Synon: METB InChI: InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1
Synon: METB InChIKey: LCZBQMKVFQNSJR-UJPCIWJBSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/06f8dd67-e564-4150-b140-99dc07456877.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C29H52N2O4Si2
MW: 548,906
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2727
Num Peaks: 454
 70 162; 71 84; 72 319; 76 179; 77 547; 
 78 247; 79 673; 80 206; 81 263; 82 188; 
 83 81; 84 126; 85 89; 86 89; 87 43; 
 88 29; 89 617; 90 84; 91 1000; 92 221; 
 93 495; 94 228; 95 182; 96 159; 97 63; 
 98 62; 99 110; 100 111; 101 108; 102 61; 
 103 317; 104 218; 105 612; 106 227; 107 221; 
 108 167; 109 113; 110 105; 111 72; 112 70; 
 113 191; 114 217; 115 350; 116 238; 117 470; 
 118 310; 119 340; 120 366; 121 173; 122 138; 
 123 83; 124 64; 125 65; 126 76; 127 125; 
 128 247; 129 373; 130 253; 131 390; 132 250; 
 133 228; 134 192; 135 112; 136 101; 137 151; 
 138 73; 139 50; 140 42; 141 182; 142 296; 
 143 439; 144 322; 145 265; 146 198; 150 93; 
 151 253; 152 190; 153 141; 154 189; 155 212; 
 156 568; 157 248; 158 671; 159 173; 160 156; 
 161 76; 162 52; 163 45; 164 55; 165 125; 
 166 79; 167 117; 168 168; 169 288; 170 435; 
 171 166; 172 410; 173 95; 174 63; 175 97; 
 176 81; 177 71; 178 64; 179 90; 180 74; 
 181 144; 182 181; 183 161; 184 199; 185 99; 
 186 109; 187 73; 188 480; 189 98; 190 114; 
 191 99; 192 58; 193 117; 194 92; 195 133; 
 196 120; 197 96; 198 91; 199 57; 200 171; 
 201 53; 202 55; 203 33; 204 33; 205 43; 
 206 55; 207 129; 208 109; 209 105; 210 110; 
 211 80; 212 121; 213 44; 214 57; 215 27; 
 216 32; 217 34; 218 34; 219 47; 220 51; 
 221 85; 222 102; 223 106; 224 119; 225 61; 
 226 55; 227 29; 228 26; 229 26; 230 40; 
 231 38; 232 40; 233 48; 234 51; 235 58; 
 236 73; 237 59; 238 72; 239 53; 240 203; 
 241 54; 242 56; 243 28; 244 28; 245 180; 
 246 63; 247 67; 248 47; 249 43; 250 60; 
 251 33; 252 25; 253 23; 254 23; 255 15; 
 256 97; 257 34; 258 32; 259 21; 260 36; 
 261 28; 262 41; 263 30; 264 66; 265 51; 
 266 34; 267 15; 268 15; 269 13; 270 38; 
 271 77; 272 29; 273 20; 274 29; 275 19; 
 276 19; 277 20; 278 25; 279 17; 280 21; 
 281 31; 282 25; 283 18; 284 19; 285 10; 
 286 6; 287 6; 288 26; 289 25; 290 24; 
 291 35; 292 31; 293 11; 294 18; 295 14; 
 296 32; 297 14; 299 6; 300 6; 301 4; 
 302 5; 303 6; 304 6; 305 63; 306 45; 
 307 25; 308 13; 309 28; 310 12; 311 10; 
 312 11; 313 8; 314 9; 315 13; 316 7; 
 317 3; 318 3; 319 2; 320 13; 321 11; 
 322 17; 323 44; 324 15; 325 8; 326 8; 
 327 9; 328 9; 329 6; 330 63; 331 25; 
 332 9; 333 3; 334 3; 335 4; 336 7; 
 337 120; 338 45; 339 14; 340 11; 341 11; 
 342 9; 343 5; 344 3; 345 2; 346 5; 
 347 3; 348 12; 349 5; 350 3; 351 3; 
 352 5; 353 14; 354 15; 355 12; 356 9; 
 357 4; 358 3; 359 4; 360 29; 361 250; 
 362 87; 363 26; 364 8; 365 3; 366 3; 
 367 6; 368 25; 369 12; 370 7; 372 5; 
 373 4; 374 10; 375 6; 376 2; 377 1; 
 378 3; 379 4; 380 5; 381 19; 382 10; 
 383 5; 384 4; 385 6; 386 9; 387 5; 
 389 1; 390 1; 391 0; 392 1; 393 1; 
 394 1; 395 10; 396 12; 397 11; 398 6; 
 399 16; 400 7; 401 6; 402 3; 405 35; 
 406 15; 407 4; 408 1; 409 2; 410 3; 
 411 3; 412 3; 413 6; 414 2; 415 3; 
 416 2; 417 1; 418 1; 419 1; 420 0; 
 423 1; 424 1; 425 4; 426 9; 427 92; 
 428 50; 429 18; 430 6; 431 2; 432 1; 
 433 1; 434 1; 435 0; 436 0; 437 0; 
 438 0; 439 0; 440 1; 441 1; 442 2; 
 443 22; 444 13; 445 5; 446 2; 448 1; 
 449 1; 450 0; 451 0; 452 0; 453 0; 
 454 0; 455 1; 457 2; 458 15; 459 11; 
 460 5; 461 3; 462 1; 463 1; 464 1; 
 465 1; 466 0; 467 1; 468 1; 469 1; 
 470 1; 471 2; 472 2; 473 1; 474 2; 
 475 4; 476 3; 477 2; 478 1; 479 1; 
 480 0; 481 1; 484 0; 485 3; 486 6; 
 487 10; 488 7; 489 5; 490 3; 491 1; 
 492 1; 493 1; 494 1; 498 0; 499 0; 
 500 1; 501 2; 502 2; 503 2; 504 1; 
 508 0; 509 0; 513 0; 514 0; 515 4; 
 516 34; 517 226; 518 191; 519 85; 520 29; 
 521 8; 522 2; 523 1; 527 0; 529 1; 
 531 0; 532 3; 533 15; 534 10; 535 5; 
 536 2; 537 0; 538 0; 540 1; 541 0; 
 546 1; 547 9; 548 52; 549 40; 550 17; 
 551 5; 552 1; 553 0; 564 0; 580 0; 
 582 0; 592 0; 594 0; 596 0; 

Name: M000000_A312005-101-xxx_NA_1053936,5_PRED_MDN35_FAME_D319140
Synon: MST N: D319140
Synon: RI: 1053936,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A312005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A312005-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5064a173-bce7-4ecc-a636-d169562265e0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2728
Num Peaks: 300
 72 22; 77 19; 78 8; 79 16; 83 20; 
 85 7; 88 19; 89 11; 90 5; 91 4; 
 92 9; 93 11; 96 25; 100 14; 102 19; 
 103 13; 105 12; 107 5; 108 21; 110 11; 
 116 3; 117 34; 119 19; 120 3; 121 5; 
 122 15; 123 5; 129 19; 130 16; 131 24; 
 133 45; 134 13; 137 11; 138 6; 142 5; 
 143 103; 144 25; 145 102; 146 17; 150 7; 
 151 6; 152 4; 157 6; 159 21; 161 9; 
 162 9; 163 14; 164 7; 166 8; 169 8; 
 172 8; 173 10; 174 6; 176 14; 178 4; 
 179 14; 181 12; 182 6; 184 9; 186 6; 
 187 12; 188 16; 189 38; 191 49; 192 8; 
 195 5; 197 10; 198 5; 202 9; 204 8; 
 207 26; 208 32; 209 27; 210 8; 211 7; 
 217 139; 218 56; 219 105; 220 22; 221 63; 
 222 29; 224 17; 226 15; 227 12; 228 7; 
 229 10; 230 15; 231 20; 232 12; 234 11; 
 235 7; 236 28; 237 11; 238 11; 242 3; 
 243 19; 245 33; 246 10; 247 16; 249 1000; 
 250 182; 251 52; 252 13; 253 6; 254 9; 
 255 12; 257 8; 260 10; 261 12; 264 11; 
 265 12; 266 34; 267 11; 269 12; 270 8; 
 271 12; 272 15; 273 19; 274 11; 277 5; 
 278 17; 279 12; 280 10; 281 12; 283 14; 
 284 8; 285 8; 286 4; 287 8; 290 11; 
 293 14; 294 17; 296 11; 297 8; 299 11; 
 301 10; 302 8; 303 18; 306 21; 307 8; 
 309 17; 311 9; 318 14; 322 9; 323 32; 
 324 18; 325 16; 326 5; 327 10; 328 12; 
 329 13; 330 4; 332 17; 333 46; 334 19; 
 336 13; 337 3; 338 7; 339 11; 341 14; 
 342 14; 344 21; 346 7; 347 13; 350 11; 
 353 12; 355 15; 358 9; 359 14; 360 4; 
 361 7; 363 19; 365 18; 367 5; 368 6; 
 369 7; 374 11; 375 6; 377 6; 380 11; 
 381 8; 382 10; 385 3; 388 12; 389 10; 
 395 3; 401 7; 402 10; 403 11; 406 4; 
 407 4; 410 15; 412 12; 413 15; 414 6; 
 415 6; 416 17; 420 5; 424 5; 425 6; 
 426 13; 427 6; 428 5; 431 10; 432 13; 
 435 7; 437 9; 438 7; 440 15; 442 6; 
 444 15; 446 9; 447 21; 448 10; 452 8; 
 453 21; 454 11; 455 11; 457 13; 458 6; 
 460 16; 461 10; 462 7; 463 5; 464 9; 
 465 14; 466 11; 467 10; 468 12; 472 12; 
 475 14; 477 8; 478 11; 479 7; 480 11; 
 482 17; 484 7; 485 11; 486 11; 487 7; 
 488 6; 489 13; 490 5; 491 11; 493 14; 
 494 14; 496 13; 499 8; 500 3; 501 11; 
 502 3; 503 8; 504 5; 506 12; 508 4; 
 509 13; 510 8; 511 11; 513 6; 514 8; 
 516 13; 519 16; 523 8; 526 9; 527 11; 
 529 13; 530 16; 532 22; 534 10; 535 7; 
 536 14; 537 10; 542 9; 543 9; 544 18; 
 548 15; 556 5; 561 10; 563 9; 565 8; 
 568 9; 570 12; 571 9; 574 10; 575 3; 
 578 10; 582 16; 583 9; 585 9; 586 2; 
 589 3; 590 7; 591 7; 592 6; 594 12; 
 596 8; 597 9; 598 11; 599 31; 600 21; 

Name: M000000_A313001-101-xxx_NA_1052425,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1052425,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A313001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A313001-101-xxx_
Synon: MST SEL MASS: 202|227|361|332|349
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f12135bb-506c-41f0-bcfb-5659d499502a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2729
Num Peaks: 100
 70 27; 76 52; 77 134; 81 52; 83 59; 
 84 74; 85 61; 87 41; 89 83; 91 77; 
 97 62; 98 18; 99 31; 101 94; 102 40; 
 103 518; 104 55; 109 49; 111 56; 113 38; 
 115 56; 116 46; 117 244; 118 44; 119 76; 
 125 23; 128 92; 129 696; 130 138; 131 131; 
 133 145; 134 34; 135 76; 141 23; 142 24; 
 143 57; 145 63; 155 67; 156 39; 157 99; 
 160 73; 167 18; 169 365; 170 68; 174 18; 
 181 30; 183 31; 184 24; 187 34; 189 86; 
 191 99; 200 73; 201 26; 202 1000; 203 208; 
 205 97; 213 96; 214 33; 217 421; 218 90; 
 219 50; 220 30; 227 550; 228 334; 229 126; 
 230 50; 231 51; 233 42; 243 205; 244 63; 
 245 171; 246 39; 249 33; 250 16; 257 26; 
 258 29; 259 37; 264 20; 271 197; 272 49; 
 273 28; 275 16; 281 17; 303 29; 305 34; 
 319 74; 331 53; 332 88; 333 56; 334 20; 
 341 15; 349 57; 350 35; 361 594; 362 192; 
 363 83; 393 16; 446 17; 468 35; 469 24; 

Name: M000000_A313002-101-xxx_NA_1054175,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1054175,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A313002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A313002-101-xxx_
Synon: MST SEL MASS: 271|160|299|387|315
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fd9dc62d-9e93-43d4-9bbd-8587f5bb89ff.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2730
Num Peaks: 13
 105 129; 129 530; 133 417; 157 98; 160 318; 
 211 265; 217 424; 271 1000; 272 220; 299 508; 
 315 833; 316 212; 387 371; 

Name: M000000_A313003-101-xxx_NA_1054431_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1054431
Synon: RI MDN35 FAME: PRED
Synon: MST: A313003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A313003-101-xxx_
Synon: MST SEL MASS: 363|204|191|273|245
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fab75788-12d4-4267-a9fd-b7af7cf698fc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2731
Num Peaks: 47
 77 40; 83 30; 93 20; 103 30; 104 20; 
 115 60; 117 178; 129 20; 130 118; 131 40; 
 134 30; 135 20; 143 40; 145 20; 155 40; 
 157 30; 159 20; 166 50; 169 30; 171 30; 
 183 40; 189 40; 190 20; 191 488; 192 158; 
 204 1000; 205 188; 207 80; 217 168; 218 20; 
 229 30; 231 40; 232 50; 245 60; 267 10; 
 273 138; 274 20; 279 10; 319 60; 320 10; 
 356 20; 361 20; 363 258; 364 60; 365 30; 
 369 10; 451 20; 

Name: M000503_A313004-101-xxx_NA_1053682,38_PRED_MDN35_FAME_Heptacosanoic acid, n- (1TMS)
Synon: MST N: Heptacosanoic acid, n- (1TMS)
Synon: RI: 1053682,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A313004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A313004-101-xxx_
Synon: MST SEL MASS: 467|482|117|129|145
Synon: METB: M000503_n-_preferred
Synon: METB N: Heptacosanoic acid
Synon: METB N: Heptacosanoic acid, n-
Synon: METB InChI: InChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29)
Synon: METB InChIKey: VXZBFBRLRNDJCS-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0e464b38-7f76-4bf0-bd2e-6800844aa46c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C30H62O2Si
MW: 482,899
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2732
Num Peaks: 139
 70 55; 71 194; 72 42; 76 53; 77 57; 
 78 4; 79 22; 80 5; 81 85; 82 22; 
 83 156; 84 47; 85 95; 86 12; 87 9; 
 88 5; 89 30; 90 4; 91 12; 93 20; 
 94 4; 95 75; 96 17; 97 114; 98 65; 
 99 28; 100 4; 101 10; 102 3; 103 4; 
 105 16; 107 13; 108 2; 109 31; 110 7; 
 111 49; 112 20; 113 9; 114 2; 115 9; 
 116 48; 117 1000; 118 93; 119 42; 120 2; 
 121 17; 122 2; 123 12; 124 3; 125 16; 
 126 5; 127 6; 129 463; 130 58; 131 107; 
 132 490; 133 162; 134 32; 135 18; 136 3; 
 137 5; 138 3; 139 5; 140 2; 141 5; 
 143 37; 145 444; 146 57; 151 3; 153 4; 
 154 7; 155 4; 157 9; 159 30; 160 5; 
 163 2; 167 2; 168 3; 171 23; 172 4; 
 173 8; 174 8; 181 2; 185 41; 186 7; 
 187 31; 188 11; 189 2; 199 7; 201 87; 
 202 15; 203 4; 213 5; 215 7; 227 10; 
 229 4; 230 1; 241 9; 242 2; 243 10; 
 244 3; 255 5; 257 11; 258 2; 269 5; 
 270 1; 271 2; 283 5; 285 3; 297 4; 
 299 3; 311 3; 325 3; 327 3; 339 2; 
 341 2; 353 1; 367 3; 369 1; 381 3; 
 383 5; 384 3; 395 1; 397 3; 423 12; 
 424 4; 425 3; 437 2; 439 10; 440 4; 
 441 1; 465 2; 467 143; 468 56; 469 15; 
 470 3; 482 32; 483 15; 484 4; 

Name: M000000_A313005-101-xxx_NA_1054224_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1054224
Synon: RI MDN35 FAME: PRED
Synon: MST: A313005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A313005-101-xxx_
Synon: MST SEL MASS: 91|204|469|217|361
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2713076b-f1af-47ab-b9ba-d0ba733d8175.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2733
Num Peaks: 21
 91 368; 103 90; 117 40; 129 118; 133 30; 
 157 30; 169 30; 189 30; 191 50; 204 1000; 
 205 188; 206 80; 209 60; 217 328; 218 60; 
 219 40; 243 30; 259 90; 260 20; 305 20; 
 469 20; 

Name: M000000_A313006-101-xxx_NA_1053836,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1053836,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A313006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A313006-101-xxx_
Synon: MST SEL MASS: 259|217|245|445|533
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a4f452ae-99a2-43c3-b7c8-d67e2f207e10.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2734
Num Peaks: 139
 72 52; 76 36; 84 29; 87 49; 88 19; 
 92 91; 94 16; 97 68; 100 71; 101 36; 
 103 764; 110 23; 112 78; 117 191; 119 91; 
 120 19; 124 16; 129 256; 130 45; 131 227; 
 133 217; 134 26; 140 42; 141 39; 143 159; 
 144 78; 150 26; 155 29; 156 36; 157 58; 
 161 29; 164 55; 166 26; 167 36; 169 411; 
 170 78; 171 36; 173 13; 174 13; 179 26; 
 182 10; 185 146; 186 32; 190 84; 197 45; 
 199 19; 201 13; 203 32; 204 120; 210 23; 
 212 13; 215 42; 217 764; 218 172; 219 71; 
 220 16; 222 23; 227 26; 229 52; 230 252; 
 231 52; 232 16; 234 16; 239 23; 241 13; 
 243 476; 244 26; 245 673; 246 84; 247 26; 
 251 49; 255 23; 256 10; 257 55; 258 84; 
 259 1000; 260 204; 261 84; 267 87; 269 32; 
 272 13; 273 10; 277 13; 285 13; 297 19; 
 299 74; 300 13; 301 26; 307 23; 311 13; 
 314 23; 315 32; 316 16; 319 13; 320 26; 
 323 13; 328 16; 331 23; 333 13; 337 10; 
 348 42; 349 16; 350 10; 352 26; 367 10; 
 369 32; 370 16; 371 13; 373 19; 400 52; 
 402 13; 413 19; 418 13; 425 10; 445 71; 
 446 19; 447 16; 470 10; 476 19; 477 10; 
 483 13; 485 13; 513 10; 515 13; 520 10; 
 527 10; 533 107; 534 42; 535 19; 536 13; 
 540 10; 550 16; 558 10; 560 10; 575 13; 
 589 10; 591 55; 592 26; 593 13; 

Name: M000000_A313007-101-xxx_NA_1054870,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1054870,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A313007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A313007-101-xxx_
Synon: MST SEL MASS: 597|204|217|337|243
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/02a78bdf-abfd-4730-8183-adc8a9b53010.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2735
Num Peaks: 35
 77 50; 79 159; 101 30; 103 239; 117 60; 
 129 239; 130 30; 131 50; 133 50; 143 30; 
 157 30; 169 60; 189 50; 191 119; 192 30; 
 193 20; 204 1000; 205 189; 206 80; 207 70; 
 217 279; 218 60; 219 60; 221 30; 243 60; 
 271 20; 289 20; 305 20; 319 20; 337 50; 
 338 20; 361 90; 362 20; 363 20; 597 40; 

Name: M000000_A313008-101-xxx_NA_1054172,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1054172,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A313008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A313008-101-xxx_
Synon: MST SEL MASS: 129|218|397|543|203
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/08a14d4a-123e-4a7b-aff4-a2ebd7ca7d94.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2736
Num Peaks: 135
 71 185; 84 29; 85 162; 88 13; 95 28; 
 98 27; 99 71; 101 21; 103 415; 104 30; 
 105 28; 106 12; 109 17; 110 22; 113 113; 
 114 8; 115 10; 117 28; 118 11; 123 23; 
 127 38; 128 7; 129 1000; 130 137; 131 108; 
 133 53; 135 24; 140 21; 141 21; 150 9; 
 153 9; 155 33; 159 28; 160 5; 162 11; 
 163 52; 165 14; 170 12; 174 13; 175 44; 
 177 34; 182 12; 185 9; 187 9; 189 14; 
 190 9; 191 210; 192 51; 194 11; 196 12; 
 201 27; 202 23; 203 209; 204 154; 205 19; 
 207 37; 209 12; 212 6; 217 180; 218 642; 
 219 165; 220 35; 221 21; 222 10; 224 8; 
 229 8; 231 10; 232 4; 234 5; 236 5; 
 237 15; 239 17; 241 5; 243 8; 249 7; 
 252 8; 254 5; 256 6; 257 17; 259 7; 
 264 5; 271 12; 276 4; 278 7; 281 17; 
 283 8; 286 5; 291 5; 296 12; 298 8; 
 311 4; 313 14; 316 4; 318 5; 323 29; 
 326 6; 328 6; 331 6; 343 12; 346 4; 
 353 6; 355 12; 361 7; 370 7; 373 5; 
 385 5; 392 6; 397 117; 398 34; 399 5; 
 400 4; 402 7; 410 4; 412 11; 417 5; 
 432 5; 439 5; 442 3; 444 3; 461 5; 
 471 5; 472 4; 474 4; 486 8; 487 10; 
 488 7; 489 6; 491 8; 518 3; 528 4; 
 536 4; 543 21; 553 4; 563 3; 595 3; 

Name: M000000_A313009-101-xxx_NA_1052283,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1052283,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A313009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A313009-101-xxx_
Synon: MST SEL MASS: 103|170|171|155|81
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dd721536-3083-418d-860a-dc758e4ef759.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2737
Num Peaks: 244
 70 7; 71 9; 76 16; 77 18; 78 4; 
 79 3; 81 285; 82 24; 83 9; 84 4; 
 85 14; 86 3; 87 8; 88 3; 89 13; 
 90 1; 91 2; 92 1; 93 2; 94 4; 
 95 4; 96 4; 97 5; 98 3; 99 20; 
 100 8; 101 74; 102 2; 103 1000; 104 92; 
 105 40; 106 3; 107 1; 108 1; 109 2; 
 110 44; 111 27; 112 3; 113 45; 114 7; 
 115 18; 116 6; 117 136; 118 14; 119 9; 
 120 1; 121 1; 122 4; 123 1; 124 1; 
 125 13; 126 14; 127 120; 128 7; 129 85; 
 130 10; 131 13; 133 55; 134 7; 135 7; 
 136 2; 137 3; 138 3; 139 3; 140 4; 
 141 11; 142 25; 143 38; 144 3; 145 81; 
 150 3; 151 4; 152 1; 153 8; 155 190; 
 156 31; 157 56; 158 7; 159 4; 160 1; 
 161 1; 162 2; 163 10; 164 3; 165 5; 
 166 1; 167 2; 169 217; 170 252; 171 248; 
 172 38; 173 13; 174 2; 175 3; 177 5; 
 178 3; 179 2; 180 1; 181 1; 182 3; 
 183 37; 184 5; 185 4; 186 1; 187 1; 
 189 25; 190 4; 191 6; 192 1; 193 3; 
 194 1; 195 1; 196 1; 197 4; 198 13; 
 199 90; 200 13; 201 19; 202 2; 203 3; 
 204 1; 205 9; 206 25; 207 31; 208 4; 
 209 7; 210 2; 211 2; 212 3; 213 2; 
 215 6; 216 1; 217 34; 218 8; 219 6; 
 221 22; 222 5; 223 2; 225 15; 226 3; 
 227 1; 228 1; 229 3; 230 2; 231 2; 
 232 1; 235 1; 237 1; 238 1; 239 2; 
 240 2; 241 2; 242 1; 243 4; 244 2; 
 245 14; 246 3; 247 1; 251 1; 252 1; 
 253 7; 254 19; 255 4; 256 1; 257 2; 
 258 1; 259 5; 260 4; 261 39; 262 7; 
 263 14; 264 2; 265 5; 266 1; 267 3; 
 268 1; 269 1; 270 1; 271 1; 272 1; 
 273 2; 274 1; 278 2; 279 2; 281 48; 
 282 8; 283 18; 284 3; 285 1; 286 1; 
 295 7; 296 5; 297 3; 298 1; 299 1; 
 308 1; 325 2; 326 1; 327 3; 328 1; 
 339 1; 341 5; 342 1; 343 1; 344 1; 
 353 1; 355 16; 356 5; 357 3; 358 2; 
 369 3; 370 1; 371 5; 372 1; 373 1; 
 376 2; 377 1; 385 2; 386 2; 387 18; 
 388 5; 389 2; 399 1; 400 1; 401 2; 
 402 1; 413 1; 415 2; 416 1; 429 10; 
 430 4; 431 3; 432 1; 459 5; 460 2; 
 461 1; 466 2; 467 1; 472 1; 489 1; 
 500 1; 503 4; 504 2; 505 1; 

Name: M000000_A314001-101-xxx_NA_1055239_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1055239
Synon: RI MDN35 FAME: PRED
Synon: MST: A314001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A314001-101-xxx_
Synon: MST SEL MASS: 307|324|256|219|191
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/28830246-4427-4ecc-89fa-9deb9ad8c12c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2739
Num Peaks: 96
 72 121; 76 45; 94 38; 99 38; 101 121; 
 103 152; 105 45; 109 23; 113 45; 115 121; 
 116 61; 117 91; 123 45; 127 68; 128 53; 
 129 83; 131 83; 133 235; 135 144; 137 38; 
 141 68; 143 129; 145 68; 146 45; 151 258; 
 152 53; 153 30; 155 30; 163 91; 166 295; 
 167 258; 168 76; 169 45; 175 68; 183 121; 
 189 38; 191 508; 192 129; 193 121; 194 38; 
 203 38; 209 83; 211 45; 214 23; 217 68; 
 219 758; 220 114; 232 30; 234 30; 235 45; 
 236 53; 239 45; 241 30; 242 53; 249 61; 
 255 174; 256 371; 257 129; 258 23; 261 38; 
 265 30; 267 76; 277 38; 279 61; 280 76; 
 285 114; 286 45; 290 45; 291 53; 292 98; 
 293 61; 306 30; 307 1000; 308 295; 309 121; 
 324 288; 325 106; 358 38; 381 38; 382 30; 
 420 45; 432 23; 434 30; 435 45; 448 30; 
 453 45; 460 30; 500 23; 511 53; 516 38; 
 535 30; 540 45; 541 38; 547 15; 565 30; 
 577 8; 

Name: M000000_A314002-101-xxx_NA_1056845,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1056845,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A314002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A314002-101-xxx_
Synon: MST SEL MASS: 217|450|232|192|177
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/781e1d20-36b3-4299-beee-5561df8a7f03.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2740
Num Peaks: 35
 76 56; 78 18; 79 80; 80 12; 81 12; 
 89 18; 93 12; 101 12; 103 41; 105 30; 
 121 112; 129 15; 133 77; 140 24; 143 21; 
 150 12; 155 12; 164 56; 177 89; 191 21; 
 192 139; 204 68; 217 1000; 218 263; 219 89; 
 232 101; 233 21; 257 18; 259 21; 264 15; 
 305 24; 359 12; 450 33; 451 18; 452 12; 

Name: M000000_A314003-101-xxx_NA_1056264_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1056264
Synon: RI MDN35 FAME: PRED
Synon: MST: A314003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A314003-101-xxx_
Synon: MST SEL MASS: 467|75|97|111|125
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/118a09a9-6b13-40e3-b11e-449f0525e92d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2741
Num Peaks: 31
 76 35; 77 44; 82 37; 83 196; 89 115; 
 90 11; 91 118; 97 234; 98 21; 99 67; 
 101 62; 103 235; 104 19; 111 132; 113 43; 
 125 67; 127 23; 139 27; 153 16; 297 5; 
 339 7; 353 7; 367 6; 381 4; 451 15; 
 452 5; 465 4; 467 1000; 468 351; 469 93; 
 470 17; 

Name: M000726_A314004-101-xxx_NA_1058865,62_PRED_MDN35_FAME_Octacosanoic acid methyl ester (FAME MIX)
Synon: MST N: Octacosanoic acid methyl ester (FAME MIX)
Synon: RI: 1058865,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A314004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A314004-101-xxx_
Synon: MST SEL MASS: 438|395|74|87|143
Synon: METB: M000726_n-_preferred
Synon: METB N: Octacosanoic acid methyl ester
Synon: METB N: Octacosanoic acid methyl ester (FAME MIX)
Synon: METB N: Octacosanoic acid methyl ester, n-
Synon: METB InChI: InChI=1S/C29H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31-2/h3-28H2,1-2H3
Synon: METB InChIKey: ZKHOYAKAFALNQD-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/29684d9a-0749-4587-9b65-aa00ae9c4fc6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C29H58O2
MW: 438,771
CAS#: 55682-92-3
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2742
Num Peaks: 91
 70 69; 71 243; 72 16; 76 25; 79 21; 
 81 78; 82 29; 83 218; 84 62; 85 109; 
 86 8; 87 1000; 88 85; 89 8; 91 9; 
 93 19; 94 6; 95 58; 96 45; 97 165; 
 98 53; 99 26; 100 4; 101 96; 102 10; 
 103 9; 107 13; 109 31; 110 8; 111 70; 
 112 9; 113 12; 115 29; 116 13; 121 16; 
 123 14; 124 3; 125 28; 127 7; 129 87; 
 130 27; 135 12; 137 6; 139 16; 140 3; 
 141 3; 143 268; 144 27; 153 11; 154 2; 
 155 5; 157 21; 158 4; 163 3; 165 5; 
 167 3; 169 2; 171 17; 172 3; 181 3; 
 185 35; 186 11; 199 62; 200 4; 207 41; 
 213 10; 219 1; 227 7; 241 18; 242 3; 
 255 10; 267 9; 269 9; 283 8; 284 9; 
 297 6; 311 2; 315 2; 325 2; 339 13; 
 340 5; 353 7; 354 1; 395 35; 396 7; 
 397 1; 437 2; 438 42; 439 30; 440 5; 
 512 2; 

Name: M000000_A315001-101-xxx_NA_1058785_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1058785
Synon: RI MDN35 FAME: PRED
Synon: MST: A315001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A315001-101-xxx_
Synon: MST SEL MASS: 307|219|255|191|324
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cebca4ab-4550-438f-943a-1df63a10b96f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2743
Num Peaks: 25
 103 70; 129 130; 131 140; 133 240; 141 260; 
 167 70; 169 210; 189 40; 191 710; 192 60; 
 193 190; 204 490; 205 80; 217 80; 219 820; 
 254 70; 255 350; 283 60; 307 1000; 308 210; 
 309 50; 324 250; 356 50; 372 280; 381 50; 

Name: M000000_A315002-101-xxx_NA_1059146,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1059146,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A315002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A315002-101-xxx_
Synon: MST SEL MASS: 403|169|217|117|189
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d12be228-a6da-4d0a-a6e1-370eb538f150.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2744
Num Peaks: 15
 81 469; 89 521; 103 404; 117 606; 129 488; 
 133 291; 157 85; 169 540; 189 211; 203 127; 
 217 418; 244 75; 259 80; 403 1000; 404 437; 

Name: M000000_A315003-101-xxx_NA_1057784,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1057784,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A315003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A315003-101-xxx_
Synon: MST SEL MASS: 202|361|596|331|271
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b28ec0df-88a6-44e9-ad0a-dd78f95cb36c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2745
Num Peaks: 181
 71 23; 76 7; 77 8; 80 7; 81 11; 
 87 7; 89 8; 92 4; 97 10; 100 8; 
 101 6; 102 8; 103 22; 107 10; 110 5; 
 114 8; 116 3; 117 64; 119 15; 122 9; 
 124 5; 128 10; 129 88; 130 12; 131 13; 
 132 11; 133 18; 134 6; 139 6; 142 39; 
 143 13; 144 9; 145 19; 153 3; 154 3; 
 155 13; 156 10; 157 14; 159 16; 164 5; 
 169 60; 170 11; 171 10; 176 5; 179 11; 
 181 5; 183 6; 185 5; 186 5; 187 3; 
 189 25; 190 4; 191 17; 193 9; 196 4; 
 200 28; 202 1000; 203 278; 204 123; 205 31; 
 206 10; 208 11; 209 5; 216 6; 217 67; 
 218 16; 219 14; 221 30; 223 20; 224 7; 
 228 3; 229 15; 231 27; 232 4; 233 12; 
 235 4; 242 4; 243 49; 244 18; 245 19; 
 246 8; 247 5; 248 6; 249 7; 253 13; 
 260 25; 261 11; 262 8; 263 5; 268 4; 
 270 4; 271 63; 272 17; 273 9; 275 6; 
 277 15; 278 6; 280 3; 288 4; 290 9; 
 292 9; 302 4; 317 7; 319 16; 320 4; 
 322 4; 324 4; 331 58; 332 51; 333 49; 
 334 13; 335 8; 339 2; 344 5; 345 3; 
 346 6; 352 3; 355 6; 361 426; 362 138; 
 363 66; 364 16; 365 5; 372 5; 374 5; 
 376 3; 384 4; 389 4; 391 2; 401 6; 
 411 3; 413 6; 415 5; 421 4; 423 2; 
 432 3; 445 3; 448 4; 449 7; 450 6; 
 451 13; 453 4; 455 2; 462 32; 463 16; 
 464 3; 468 2; 472 2; 475 3; 476 3; 
 478 4; 483 3; 485 1; 487 5; 488 5; 
 490 4; 492 2; 500 2; 517 1; 520 1; 
 525 2; 527 2; 537 1; 540 8; 542 3; 
 547 1; 557 2; 559 1; 561 2; 562 2; 
 563 7; 564 4; 565 2; 567 2; 574 1; 
 577 3; 579 3; 582 2; 595 9; 596 21; 
 597 10; 

Name: M000000_A315004-101-xxx_NA_1058785_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1058785
Synon: RI MDN35 FAME: PRED
Synon: MST: A315004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A315004-101-xxx_
Synon: MST SEL MASS: 217|450|232|192|177
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/af70e943-f905-413b-b096-578419f05463.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2746
Num Peaks: 30
 70 12; 76 50; 78 12; 79 71; 81 15; 
 89 25; 103 34; 117 12; 121 108; 131 19; 
 133 84; 135 15; 143 15; 144 15; 164 56; 
 177 90; 191 22; 192 124; 217 1000; 218 251; 
 219 84; 232 96; 233 25; 239 28; 257 19; 
 284 15; 305 22; 359 12; 450 37; 451 25; 

Name: M001145_A315005-101-xxx_NA_1076154,62_TRUE_MDN35_FAME_Dihydrozeatin riboside (4TMS)
Synon: MST N: Dihydrozeatin riboside (4TMS)
Synon: RI: 1076154,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A315005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A315005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001145_NA_correct
Synon: METB N: Dihydrozeatin riboside
Synon: METB KEGG: C16447
Synon: METB InChI: InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1
Synon: METB InChIKey: DBVVQDGIJAUEAZ-YXYADJKSSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ed3f7273-d128-4e59-94b0-6d79b1ead9af.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H55N5O5Si4
MW: 642,099
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2747
Num Peaks: 518
 70 28; 71 21; 72 79; 76 43; 77 33; 
 79 13; 80 10; 81 33; 82 11; 83 12; 
 84 32; 85 47; 86 17; 87 31; 88 19; 
 89 59; 90 7; 91 10; 92 15; 93 28; 
 94 28; 95 11; 96 5; 97 35; 98 11; 
 99 49; 100 14; 101 100; 102 22; 103 910; 
 104 92; 105 46; 106 11; 107 8; 108 24; 
 109 15; 110 5; 111 32; 112 8; 113 53; 
 114 13; 115 173; 116 59; 117 116; 118 21; 
 119 80; 120 50; 121 44; 122 7; 123 7; 
 124 5; 125 12; 126 7; 127 30; 128 8; 
 129 200; 130 36; 131 86; 132 21; 133 167; 
 134 49; 135 122; 136 82; 137 12; 138 7; 
 139 5; 140 9; 141 27; 142 25; 143 100; 
 144 23; 145 42; 146 14; 150 26; 151 14; 
 152 7; 153 31; 154 7; 155 13; 156 15; 
 157 66; 158 20; 159 43; 160 74; 161 42; 
 162 490; 163 127; 164 32; 165 25; 166 11; 
 167 16; 168 9; 169 146; 170 26; 171 27; 
 172 12; 173 23; 174 24; 175 27; 176 23; 
 177 35; 178 19; 179 12; 180 7; 181 5; 
 182 3; 183 3; 184 3; 185 14; 186 14; 
 187 11; 188 43; 189 75; 190 94; 191 49; 
 192 91; 193 29; 194 38; 195 9; 196 4; 
 197 2; 198 3; 199 4; 200 6; 201 9; 
 202 114; 203 50; 204 72; 205 22; 206 29; 
 207 32; 208 36; 209 11; 210 7; 211 2; 
 212 2; 213 2; 214 6; 215 17; 216 11; 
 217 332; 218 88; 219 54; 220 63; 221 28; 
 222 59; 223 14; 224 5; 225 2; 226 2; 
 227 3; 228 5; 229 19; 230 1000; 231 237; 
 232 129; 233 34; 234 76; 235 30; 236 38; 
 237 10; 238 4; 239 2; 240 2; 241 2; 
 242 4; 243 180; 244 54; 245 436; 246 105; 
 247 47; 248 20; 249 19; 250 20; 251 8; 
 252 4; 253 2; 254 2; 255 1; 256 2; 
 257 19; 258 40; 259 183; 260 54; 261 25; 
 262 82; 263 24; 264 17; 265 15; 266 8; 
 267 3; 268 2; 269 1; 270 1; 271 1; 
 272 1; 273 1; 274 15; 275 11; 276 53; 
 277 29; 278 154; 279 36; 280 13; 281 3; 
 282 2; 283 1; 284 1; 285 1; 286 2; 
 287 1; 288 4; 289 2; 290 7; 291 7; 
 292 99; 293 49; 294 141; 295 39; 296 12; 
 297 3; 298 1; 299 1; 300 1; 301 1; 
 302 5; 303 3; 304 7; 305 4; 306 8; 
 307 3; 308 5; 309 2; 310 2; 311 1; 
 312 1; 313 1; 314 2; 315 1; 316 8; 
 317 5; 318 11; 319 7; 320 15; 321 18; 
 322 646; 323 156; 324 45; 325 8; 326 2; 
 327 1; 328 1; 329 1; 330 2; 331 3; 
 332 3; 333 9; 334 10; 335 4; 336 4; 
 337 1; 338 1; 339 0; 340 0; 341 1; 
 342 1; 343 1; 344 1; 345 1; 346 2; 
 347 2; 348 35; 349 15; 350 13; 351 4; 
 352 2; 353 1; 354 0; 355 0; 356 1; 
 357 1; 358 2; 359 1; 360 1; 361 1; 
 362 2; 363 1; 364 13; 365 14; 366 64; 
 367 22; 368 9; 369 2; 370 1; 371 1; 
 372 1; 373 1; 374 1; 375 1; 376 5; 
 377 3; 378 3; 379 1; 380 1; 381 1; 
 382 1; 383 1; 384 0; 385 0; 386 0; 
 387 0; 388 0; 389 0; 390 1; 391 1; 
 392 8; 393 4; 394 3; 395 2; 396 1; 
 397 0; 398 0; 399 0; 400 0; 401 0; 
 402 0; 403 0; 404 1; 405 1; 406 10; 
 407 9; 408 41; 409 17; 410 6; 411 2; 
 412 1; 413 0; 414 0; 415 0; 416 0; 
 417 0; 418 1; 419 2; 420 10; 421 6; 
 422 7; 423 24; 424 10; 425 4; 426 1; 
 427 0; 428 0; 429 0; 430 0; 431 0; 
 432 1; 433 1; 434 1; 435 1; 436 1; 
 437 1; 438 0; 439 0; 440 0; 441 0; 
 442 0; 443 0; 444 0; 445 0; 446 2; 
 447 1; 448 3; 449 1; 450 1; 451 0; 
 452 0; 453 0; 454 0; 455 0; 456 0; 
 457 0; 458 0; 459 0; 460 0; 461 2; 
 462 4; 463 2; 464 1; 465 1; 466 0; 
 467 0; 468 1; 469 1; 470 0; 471 0; 
 472 0; 473 0; 474 0; 475 0; 476 0; 
 477 0; 478 1; 479 1; 480 4; 481 3; 
 482 3; 483 6; 484 3; 485 2; 486 1; 
 487 0; 488 0; 489 0; 490 0; 491 0; 
 492 0; 493 0; 494 1; 495 1; 496 4; 
 497 7; 498 4; 499 2; 500 1; 501 0; 
 502 0; 503 0; 504 0; 505 0; 506 0; 
 507 0; 508 1; 509 3; 510 17; 511 10; 
 512 5; 513 2; 514 0; 515 0; 516 0; 
 517 0; 518 0; 519 0; 520 0; 521 0; 
 522 1; 523 1; 524 1; 525 0; 526 0; 
 527 0; 528 0; 529 0; 530 0; 531 0; 
 532 0; 533 0; 534 0; 535 1; 536 4; 
 537 4; 538 7; 539 5; 540 2; 541 1; 
 542 0; 543 0; 544 0; 545 0; 546 0; 
 547 0; 548 0; 549 0; 550 2; 551 7; 
 552 7; 553 4; 554 2; 555 1; 556 0; 
 557 0; 558 0; 559 0; 560 0; 561 0; 
 562 0; 563 0; 564 0; 565 0; 566 0; 
 567 0; 568 0; 569 0; 570 0; 571 0; 
 572 0; 573 0; 575 0; 577 0; 578 0; 
 579 0; 580 0; 581 0; 582 0; 583 0; 
 584 0; 585 0; 586 0; 587 0; 588 0; 
 589 0; 590 0; 591 0; 596 0; 597 0; 
 598 0; 599 0; 600 0; 

Name: M001146_A315006-101-xxx_NA_1112292,88_TRUE_MDN35_FAME_Progesterone, 11beta-hydroxy- (2MEOX) (1TMS) MP
Synon: MST N: Progesterone, 11beta-hydroxy- (2MEOX) (1TMS) MP
Synon: RI: 1112292,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A315006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A315006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001146_NA_correct
Synon: METB N: (11beta)-11-hydroxypregn-4-ene-3,20-dione
Synon: METB N: 11beta-hydroxypregn-4-ene-3,20-dione
Synon: METB N: 11beta-hydroxyprogesterone
Synon: METB N: 21-deoxycorticosterone
Synon: METB N: Progesterone, 11beta-hydroxy-
Synon: METB KEGG: C03747
Synon: METB InChI: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1
Synon: METB InChIKey: BFZHCUBIASXHPK-ATWVFEABSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0dc7b6c9-432e-4131-be59-96cd22174bee.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H44N2O3Si
MW: 460,726
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2748
Num Peaks: 227
 70 576; 71 54; 72 90; 76 75; 77 532; 
 78 182; 79 714; 80 208; 81 279; 82 232; 
 83 58; 84 166; 85 43; 86 30; 89 136; 
 90 35; 91 930; 92 174; 93 410; 94 207; 
 95 180; 96 97; 98 49; 99 26; 100 1000; 
 101 88; 102 38; 103 232; 104 160; 105 456; 
 106 194; 107 204; 108 169; 109 80; 110 81; 
 111 27; 112 49; 113 61; 114 72; 115 200; 
 116 141; 117 336; 118 247; 119 276; 120 359; 
 121 169; 122 166; 123 75; 124 50; 125 65; 
 126 62; 127 57; 128 156; 129 247; 130 177; 
 131 283; 132 192; 133 154; 134 208; 135 91; 
 136 96; 137 57; 138 73; 139 177; 140 40; 
 141 92; 142 88; 143 246; 144 188; 145 213; 
 146 161; 150 103; 151 140; 152 275; 153 167; 
 154 55; 155 105; 156 107; 157 101; 158 119; 
 159 105; 160 100; 161 35; 162 55; 163 23; 
 164 26; 165 81; 166 58; 167 65; 168 64; 
 169 81; 170 108; 171 74; 172 127; 173 46; 
 174 40; 175 18; 176 68; 177 29; 178 48; 
 179 41; 180 32; 181 63; 182 54; 183 53; 
 184 58; 185 38; 186 58; 187 33; 188 48; 
 189 19; 190 42; 191 51; 192 147; 193 97; 
 194 45; 195 54; 196 52; 197 35; 198 41; 
 199 20; 200 17; 202 23; 203 11; 204 30; 
 205 21; 206 30; 207 95; 208 49; 209 54; 
 210 44; 211 33; 212 26; 213 9; 214 2; 
 216 7; 217 6; 218 34; 219 28; 220 26; 
 221 37; 222 35; 223 39; 224 54; 225 35; 
 226 28; 227 4; 228 8; 229 2; 230 9; 
 232 22; 233 16; 234 27; 235 23; 236 27; 
 237 16; 238 72; 239 51; 240 58; 241 9; 
 242 8; 243 5; 244 2; 245 5; 246 5; 
 247 13; 248 12; 249 15; 250 34; 251 36; 
 252 49; 253 13; 254 7; 256 43; 257 6; 
 260 9; 261 11; 262 11; 263 8; 264 6; 
 265 12; 266 60; 267 45; 268 20; 269 6; 
 270 4; 271 16; 272 3; 273 2; 276 4; 
 278 2; 282 7; 284 6; 290 10; 291 8; 
 292 24; 293 24; 294 10; 297 2; 298 9; 
 299 7; 307 36; 308 38; 309 17; 310 4; 
 323 3; 324 2; 327 5; 339 199; 340 83; 
 341 19; 355 11; 356 3; 361 42; 362 7; 
 370 71; 371 24; 374 12; 398 1; 399 2; 
 429 60; 430 42; 431 11; 459 2; 460 52; 
 461 33; 462 2; 

Name: M001147_A315007-101-xxx_NA_1108050,88_TRUE_MDN35_FAME_Corticosterone, 11-deoxy- (2MEOX) (1TMS) MP
Synon: MST N: Corticosterone, 11-deoxy- (2MEOX) (1TMS) MP
Synon: RI: 1108050,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A315007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A315007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001147_NA_correct
Synon: METB N: 11-deoxycorticosterone
Synon: METB N: 11-Desoxycorticosterone
Synon: METB N: 21-Hydroxy-4-pregnene-3,20-dione
Synon: METB N: 21-hydroxypregn-4-ene-3,20-dione
Synon: METB N: 21-hydroxyprogesterone
Synon: METB N: 21-Hydroxyprogesterone
Synon: METB N: 4-pregnen-21-ol-3,20-dione
Synon: METB N: Cortexone
Synon: METB N: Corticosterone, 11-deoxy-
Synon: METB N: Deoxycorticosterone
Synon: METB N: DESOXYCORTICOSTERONE
Synon: METB N: desoxycortone
Synon: METB N: DOC
Synon: METB N: Kendall's desoxy compound B
Synon: METB N: 'Reichstein Q'
Synon: METB N: Reichstein's substance Q
Synon: METB CAS: 64-85-7
Synon: METB KEGG: C03205
Synon: METB InChI: InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
Synon: METB InChIKey: ZESRJSPZRDMNHY-YFWFAHHUSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e098bf3f-cd0b-41d5-b9e0-a9a663816317.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H44N2O3Si
MW: 460,726
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2749
Num Peaks: 404
 70 87; 71 38; 72 84; 76 35; 77 483; 
 78 144; 79 676; 80 222; 81 240; 82 90; 
 83 36; 84 93; 85 40; 86 25; 87 22; 
 88 112; 89 1000; 90 110; 91 805; 92 183; 
 93 462; 94 186; 95 153; 96 68; 97 19; 
 98 238; 99 35; 100 40; 101 17; 102 33; 
 103 625; 104 205; 105 442; 106 181; 107 191; 
 108 112; 109 58; 110 73; 111 32; 112 48; 
 113 16; 114 45; 115 132; 116 105; 117 221; 
 118 169; 119 259; 120 218; 121 110; 122 109; 
 123 46; 124 60; 125 500; 126 109; 127 40; 
 128 102; 129 135; 130 152; 131 229; 132 154; 
 133 137; 134 95; 135 70; 136 74; 137 287; 
 138 111; 139 53; 140 23; 141 57; 142 81; 
 143 143; 144 164; 145 153; 146 104; 150 27; 
 151 188; 152 116; 153 276; 154 61; 155 65; 
 156 79; 157 110; 158 150; 159 73; 160 66; 
 161 28; 162 22; 163 15; 164 22; 165 39; 
 166 38; 167 30; 168 26; 169 47; 170 55; 
 171 46; 172 101; 173 41; 174 40; 175 146; 
 176 33; 177 23; 178 29; 179 24; 180 17; 
 181 28; 182 24; 183 35; 184 38; 185 29; 
 186 33; 187 17; 188 166; 189 30; 190 21; 
 191 18; 192 20; 193 59; 194 23; 195 35; 
 196 24; 197 26; 198 25; 199 17; 200 17; 
 201 12; 202 10; 203 6; 204 12; 205 14; 
 206 15; 207 69; 208 31; 209 32; 210 23; 
 211 24; 212 25; 213 13; 214 17; 215 10; 
 216 5; 217 4; 218 6; 219 7; 220 7; 
 221 24; 222 17; 223 18; 224 22; 225 22; 
 226 27; 227 21; 228 10; 229 4; 230 5; 
 231 4; 232 7; 233 6; 234 7; 235 11; 
 236 14; 237 16; 238 25; 239 14; 240 15; 
 241 9; 242 18; 243 7; 244 4; 245 3; 
 246 8; 247 6; 248 6; 249 14; 250 11; 
 251 24; 252 25; 253 30; 254 24; 255 9; 
 256 6; 257 2; 258 11; 259 5; 260 7; 
 261 5; 262 7; 263 7; 264 9; 265 10; 
 266 19; 267 28; 268 28; 269 20; 270 8; 
 271 3; 272 10; 273 92; 274 23; 275 7; 
 276 9; 277 6; 278 10; 279 18; 280 13; 
 281 23; 282 7; 283 6; 284 11; 285 6; 
 286 137; 287 31; 288 5; 289 1; 290 8; 
 291 6; 292 6; 293 12; 294 13; 295 46; 
 296 16; 297 5; 298 33; 299 11; 300 10; 
 301 3; 302 1; 303 1; 304 2; 305 1; 
 306 1; 307 11; 308 10; 309 5; 310 4; 
 311 11; 312 5; 313 4; 314 2; 315 1; 
 316 1; 317 0; 318 2; 319 1; 320 1; 
 321 0; 322 3; 323 3; 324 3; 325 12; 
 326 27; 327 22; 328 6; 329 2; 330 1; 
 331 0; 332 0; 334 1; 335 1; 336 1; 
 337 0; 338 1; 339 7; 340 4; 341 15; 
 342 5; 343 4; 344 1; 345 1; 346 0; 
 348 0; 349 1; 350 0; 351 0; 352 1; 
 353 1; 354 1; 355 7; 356 5; 357 28; 
 358 10; 359 2; 361 0; 362 0; 363 1; 
 364 0; 365 0; 366 1; 367 6; 368 3; 
 369 3; 370 5; 371 3; 372 1; 373 1; 
 374 0; 375 0; 376 0; 377 0; 379 0; 
 380 1; 381 2; 382 3; 383 19; 384 11; 
 385 6; 386 2; 387 3; 388 2; 389 1; 
 390 1; 391 0; 392 0; 393 0; 394 0; 
 395 0; 396 1; 397 9; 398 21; 399 18; 
 400 9; 401 8; 402 4; 403 3; 404 1; 
 405 0; 407 0; 408 0; 410 0; 411 0; 
 412 1; 413 6; 414 5; 415 11; 416 5; 
 417 3; 418 1; 419 1; 420 0; 422 0; 
 424 0; 425 0; 426 0; 427 2; 428 17; 
 429 128; 430 86; 431 31; 432 8; 433 2; 
 434 0; 435 0; 439 0; 441 0; 442 1; 
 443 1; 444 1; 445 2; 446 1; 447 1; 
 448 0; 449 0; 450 0; 451 0; 452 0; 
 453 0; 454 0; 455 0; 457 0; 458 0; 
 459 6; 460 66; 461 39; 462 13; 463 3; 
 464 0; 469 0; 472 0; 473 0; 474 1; 
 477 1; 478 0; 479 0; 483 0; 489 3; 
 491 1; 494 0; 500 0; 508 0; 520 0; 
 524 0; 530 0; 534 0; 548 1; 549 3; 
 550 3; 551 1; 552 0; 553 0; 554 0; 
 570 0; 578 0; 595 0; 598 0; 

Name: M001148_A315008-101-xxx_NA_1086366_TRUE_MDN35_FAME_Cortisol, 11-deoxy- (2MEOX) (2TMS) MP
Synon: MST N: Cortisol, 11-deoxy- (2MEOX) (2TMS) MP
Synon: RI: 1086366
Synon: RI MDN35 FAME: TRUE
Synon: MST: A315008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A315008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001148_NA_correct
Synon: METB N: 11-deoxycortisol
Synon: METB N: 11-desoxy-17-hydroxycorticosterone
Synon: METB N: 17,21-dihydroxypregn-4-ene-3,20-dione
Synon: METB N: Cortisol, 11-deoxy-
Synon: METB N: cortodoxone
Synon: METB KEGG: C05488
Synon: METB InChI: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
Synon: METB InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b8dfcd35-69ad-4334-a243-ea1d8f933c70.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C29H52N2O4Si2
MW: 548,906
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2750
Num Peaks: 393
 70 147; 71 69; 72 129; 76 77; 77 415; 
 79 673; 80 201; 81 376; 82 132; 83 60; 
 84 1000; 85 134; 86 75; 87 56; 88 44; 
 89 727; 90 79; 91 813; 92 172; 93 496; 
 94 213; 95 195; 96 88; 97 57; 98 52; 
 99 58; 100 116; 101 54; 102 45; 103 783; 
 104 206; 105 529; 106 190; 107 248; 108 133; 
 109 89; 110 75; 111 33; 112 71; 113 56; 
 114 645; 115 253; 116 159; 117 297; 118 188; 
 119 272; 120 235; 121 142; 122 106; 123 75; 
 124 57; 125 269; 126 81; 127 59; 128 206; 
 129 255; 130 191; 131 347; 132 188; 133 245; 
 134 109; 135 98; 136 89; 137 211; 138 80; 
 139 41; 140 54; 141 130; 142 104; 143 354; 
 144 169; 145 230; 146 134; 150 45; 151 180; 
 152 102; 153 154; 154 96; 155 126; 156 129; 
 157 141; 158 122; 159 90; 160 72; 161 35; 
 162 31; 163 37; 164 36; 165 49; 166 48; 
 167 61; 168 246; 169 137; 170 112; 171 69; 
 172 200; 173 97; 174 60; 175 22; 176 26; 
 177 46; 178 48; 179 33; 180 33; 181 59; 
 182 134; 183 82; 184 82; 185 53; 186 57; 
 187 35; 188 32; 189 18; 190 31; 191 54; 
 192 31; 193 94; 194 48; 195 54; 196 50; 
 197 49; 198 133; 199 68; 200 36; 201 21; 
 202 62; 203 28; 204 45; 205 39; 206 28; 
 207 153; 208 54; 209 53; 210 40; 211 38; 
 212 42; 213 27; 214 52; 215 26; 216 57; 
 217 20; 218 20; 219 15; 220 21; 221 47; 
 222 32; 223 32; 224 45; 225 40; 226 46; 
 227 41; 228 33; 229 16; 230 21; 231 13; 
 232 16; 233 16; 234 17; 235 22; 236 21; 
 237 21; 238 28; 239 20; 240 26; 241 21; 
 242 75; 243 67; 244 51; 245 23; 246 98; 
 247 31; 248 19; 249 31; 250 26; 251 34; 
 252 23; 253 24; 254 15; 255 8; 256 17; 
 257 24; 258 47; 259 29; 260 27; 261 10; 
 262 12; 263 13; 264 20; 265 27; 266 39; 
 267 76; 268 28; 269 11; 270 10; 271 9; 
 272 16; 273 114; 274 36; 275 10; 276 26; 
 277 13; 278 18; 279 10; 280 8; 281 31; 
 282 24; 283 15; 284 16; 285 6; 286 8; 
 287 4; 288 18; 289 9; 290 9; 291 10; 
 292 6; 293 9; 294 5; 295 7; 296 21; 
 297 11; 298 37; 299 10; 300 6; 301 3; 
 302 2; 303 2; 304 2; 305 15; 306 13; 
 307 9; 308 3; 309 6; 310 9; 311 6; 
 312 5; 313 18; 314 12; 315 12; 316 2; 
 317 1; 320 4; 321 3; 322 2; 323 17; 
 324 6; 325 7; 326 4; 327 18; 328 7; 
 329 4; 330 2; 334 1; 335 1; 336 4; 
 337 27; 338 12; 339 7; 340 5; 341 32; 
 342 10; 343 6; 344 2; 346 1; 348 0; 
 349 0; 350 1; 351 1; 352 2; 353 3; 
 354 3; 355 21; 356 19; 357 10; 358 3; 
 359 6; 360 1; 364 2; 365 8; 366 4; 
 367 6; 368 15; 369 9; 370 4; 371 2; 
 372 8; 373 5; 374 3; 375 3; 379 1; 
 380 2; 381 8; 382 4; 383 10; 384 5; 
 385 4; 386 25; 387 20; 388 20; 389 7; 
 390 3; 392 1; 393 1; 395 10; 396 20; 
 397 18; 398 12; 399 10; 400 5; 401 8; 
 402 2; 405 6; 406 1; 407 1; 408 0; 
 409 1; 410 2; 411 3; 413 9; 414 5; 
 415 12; 416 6; 419 1; 422 0; 424 0; 
 426 17; 427 127; 428 65; 429 29; 430 10; 
 431 3; 432 1; 435 0; 438 1; 443 2; 
 444 8; 445 49; 446 24; 447 8; 448 3; 
 451 1; 455 1; 457 2; 458 10; 459 7; 
 460 4; 461 3; 465 1; 469 1; 470 1; 
 471 2; 472 2; 473 2; 474 1; 475 4; 
 476 2; 485 2; 486 5; 487 6; 488 7; 
 489 6; 490 3; 491 2; 492 2; 493 1; 
 494 0; 498 0; 500 1; 504 2; 515 5; 
 516 36; 517 206; 518 161; 519 71; 520 25; 
 521 7; 522 1; 523 1; 527 0; 531 1; 
 533 1; 540 1; 547 5; 548 25; 549 23; 
 550 9; 551 4; 555 0; 557 1; 559 1; 
 561 1; 565 2; 569 1; 

Name: M000000_A315009-101-xxx_NA_1063511,12_PRED_MDN35_FAME_D323290
Synon: MST N: D323290
Synon: RI: 1063511,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A315009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A315009-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/06e6dae8-5a28-46e8-98b3-683b1186df57.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2751
Num Peaks: 185
 70 0; 71 3; 72 27; 76 21; 77 21; 
 81 2; 83 8; 84 1; 85 9; 87 5; 
 88 11; 89 32; 90 2; 95 8; 99 5; 
 100 2; 101 20; 102 54; 103 20; 105 2; 
 106 1; 108 1; 115 17; 116 7; 117 81; 
 118 5; 119 7; 129 19; 130 12; 131 44; 
 132 3; 133 77; 134 7; 135 8; 142 1; 
 143 230; 144 26; 145 130; 146 12; 150 6; 
 152 1; 157 2; 158 2; 159 2; 160 3; 
 161 16; 163 8; 169 3; 171 36; 172 2; 
 173 4; 175 12; 176 2; 177 6; 178 1; 
 179 3; 185 3; 187 3; 188 3; 189 60; 
 190 19; 191 52; 192 12; 193 6; 199 2; 
 201 2; 203 15; 204 26; 205 19; 206 5; 
 207 19; 208 8; 209 6; 215 1; 217 103; 
 218 52; 219 110; 220 21; 221 104; 222 21; 
 223 5; 224 2; 229 1; 230 2; 231 4; 
 232 4; 233 21; 234 3; 235 3; 236 17; 
 237 2; 240 2; 245 11; 246 2; 247 13; 
 248 4; 249 1000; 250 205; 251 64; 252 8; 
 253 1; 257 2; 258 1; 261 2; 266 21; 
 267 4; 273 3; 277 6; 278 2; 279 4; 
 280 2; 281 4; 282 1; 283 1; 284 1; 
 291 4; 292 45; 293 16; 294 4; 295 2; 
 296 1; 303 2; 305 75; 306 21; 307 9; 
 308 5; 309 3; 313 1; 322 3; 323 48; 
 324 11; 325 3; 327 2; 329 1; 332 1; 
 333 325; 334 98; 335 56; 336 8; 337 2; 
 338 28; 339 28; 340 7; 341 2; 347 7; 
 355 3; 362 2; 365 2; 370 2; 374 1; 
 375 2; 377 1; 387 1; 389 0; 404 1; 
 406 3; 407 2; 412 1; 425 1; 440 2; 
 444 0; 449 1; 451 1; 456 1; 460 2; 
 465 1; 471 1; 478 0; 497 5; 498 1; 
 504 1; 507 3; 511 2; 516 1; 526 0; 
 532 2; 533 1; 539 2; 541 1; 545 1; 
 584 1; 592 1; 594 1; 599 7; 600 4; 

Name: M000000_A315010-101-xxx_NA_1058552,62_PRED_MDN35_FAME_3',5'-Cyclic-AMP_4TMS
Synon: MST N: 3',5'-Cyclic-AMP_4TMS
Synon: RI: 1058552,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A315010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A315010-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/edc4298a-ae33-4eef-b737-92c45de19d57.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2752
Num Peaks: 400
 70 44; 71 61; 72 80; 76 55; 77 97; 
 78 47; 79 75; 80 25; 81 160; 82 41; 
 83 47; 84 55; 85 91; 86 17; 87 33; 
 88 19; 89 66; 90 11; 91 77; 92 25; 
 93 44; 94 39; 95 41; 96 75; 97 99; 
 98 36; 99 55; 100 33; 101 113; 102 14; 
 103 240; 104 17; 105 116; 106 36; 107 88; 
 108 127; 109 47; 110 19; 111 80; 112 25; 
 113 39; 114 14; 115 55; 116 52; 117 138; 
 118 50; 119 555; 120 75; 121 75; 122 17; 
 123 47; 124 19; 125 61; 126 17; 127 50; 
 128 19; 129 182; 130 36; 131 75; 132 33; 
 133 674; 134 251; 135 428; 136 326; 137 138; 
 138 33; 139 28; 140 130; 141 44; 142 102; 
 143 102; 144 33; 145 75; 146 30; 150 30; 
 151 44; 152 19; 153 91; 154 25; 155 141; 
 156 30; 157 72; 158 39; 159 33; 160 28; 
 161 36; 162 28; 163 41; 164 279; 165 124; 
 166 19; 167 39; 168 25; 169 373; 170 75; 
 171 102; 172 33; 173 160; 174 36; 175 30; 
 176 28; 177 229; 178 50; 179 52; 180 22; 
 181 41; 182 11; 183 36; 184 19; 185 44; 
 186 25; 187 25; 188 19; 189 50; 190 108; 
 191 171; 192 304; 193 229; 194 50; 195 72; 
 196 19; 197 36; 198 3; 199 17; 200 14; 
 201 11; 202 36; 203 33; 204 86; 205 141; 
 206 97; 207 1000; 208 439; 209 133; 210 39; 
 211 572; 212 97; 213 66; 214 50; 215 25; 
 216 17; 217 113; 218 69; 219 39; 220 174; 
 221 127; 222 52; 223 41; 224 8; 225 124; 
 226 39; 227 102; 228 19; 229 25; 230 33; 
 231 50; 232 28; 233 39; 234 28; 235 22; 
 236 541; 237 122; 238 39; 239 11; 240 6; 
 241 14; 242 6; 243 199; 244 58; 245 44; 
 246 17; 247 52; 248 28; 249 47; 250 69; 
 251 47; 252 8; 253 33; 254 6; 255 11; 
 256 3; 257 50; 258 22; 259 14; 260 14; 
 261 14; 262 33; 263 14; 264 28; 265 138; 
 266 39; 267 66; 268 19; 269 22; 270 8; 
 271 33; 272 11; 273 25; 274 14; 275 17; 
 276 14; 277 11; 278 25; 279 25; 280 33; 
 281 213; 282 66; 283 52; 284 17; 285 72; 
 286 25; 287 22; 288 22; 289 17; 290 14; 
 291 6; 292 14; 293 11; 294 8; 295 30; 
 296 8; 297 6; 298 3; 299 271; 300 66; 
 301 47; 302 19; 303 39; 304 28; 305 19; 
 306 66; 307 17; 308 8; 309 11; 310 235; 
 311 58; 312 33; 313 6; 314 52; 315 19; 
 316 11; 317 6; 318 8; 319 14; 320 3; 
 321 19; 322 64; 323 44; 324 14; 325 8; 
 326 6; 327 30; 328 11; 329 11; 331 6; 
 332 8; 333 8; 334 14; 335 6; 336 3; 
 337 99; 338 72; 339 25; 340 6; 341 41; 
 342 17; 343 17; 344 3; 345 14; 346 6; 
 347 6; 348 6; 349 3; 351 3; 353 25; 
 354 8; 355 52; 356 22; 357 17; 358 6; 
 359 61; 360 25; 361 163; 362 39; 363 36; 
 364 8; 365 3; 367 3; 368 3; 369 8; 
 370 3; 372 6; 373 39; 374 22; 375 33; 
 376 11; 377 6; 378 52; 379 17; 380 8; 
 381 3; 382 8; 383 25; 384 19; 385 3; 
 386 3; 387 11; 388 3; 389 3; 390 3; 
 392 3; 393 3; 394 3; 397 6; 399 6; 
 400 3; 401 14; 402 3; 403 3; 404 3; 
 405 3; 409 8; 410 3; 411 3; 412 3; 
 415 28; 416 11; 417 6; 418 3; 419 3; 
 423 3; 424 3; 425 3; 426 3; 429 6; 
 430 6; 431 11; 432 3; 433 25; 434 8; 
 435 8; 436 6; 437 8; 438 3; 440 3; 
 441 3; 442 6; 445 3; 447 19; 448 3; 
 449 3; 451 3; 455 17; 456 11; 457 6; 
 458 58; 459 14; 460 6; 461 11; 462 6; 
 465 6; 468 3; 470 3; 473 3; 474 6; 
 475 8; 476 3; 477 3; 487 3; 489 8; 
 490 8; 491 3; 492 6; 494 3; 503 3; 
 507 8; 521 3; 523 3; 530 58; 531 17; 
 532 11; 533 3; 535 3; 539 3; 543 17; 
 544 22; 545 8; 547 8; 548 3; 549 6; 
 551 11; 552 3; 553 3; 557 8; 558 6; 
 559 6; 560 3; 563 6; 574 3; 576 3; 

Name: M000626_A316001-101-xxx_NA_1071880,88_PRED_MDN35_FAME_Tocopherol, alpha- (1TMS)
Synon: MST N: Tocopherol, alpha- (1TMS)
Synon: RI: 1071880,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A316001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A316001-101-xxx_
Synon: MST SEL MASS: 502|503|236|237|277
Synon: METB: M000626_DL-_correct
Synon: METB N: ()-alpha-Tocopherol
Synon: METB N: (+)-alpha-tocopherol
Synon: METB N: (+-)-alpha-Tocopherol
Synon: METB N: (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol
Synon: METB N: (2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL
Synon: METB N: (2R,4'R,8'R)-alpha-tocopherol
Synon: METB N: (R,R,R)-alpha-tocopherol
Synon: METB N: 2,5,7,8-tchroman-6-yl acetateetramethyl-2-(3-nitrooxypropylcarbamoyl)-
Synon: METB N: 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-ol
Synon: METB N: 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyl-tridecyl)-chroman-6-ol
Synon: METB N: 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyl-tridecyl)-chroman-6-ol (vitamin E)
Synon: METB N: 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyl-tridecyl)-chroman-6-ol(Vitamin E)
Synon: METB N: 5,7,8-trimethyltocol
Synon: METB N: alpha-Tocopherol
Synon: METB N: a-Tocopherol
Synon: METB N: Chroman-6-ol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-
Synon: METB N: d-alpha-tocopherol
Synon: METB N: DL-alpha-Tocopherol
Synon: METB N: Tocopherol
Synon: METB N: Tocopherol, alpha-
Synon: METB N: Vitamin E
Synon: METB CAS: 10191-41-0
Synon: METB KEGG: C02477
Synon: METB InChI: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3
Synon: METB InChIKey: GVJHHUAWPYXKBD-UHFFFAOYSA-N
Synon: METB CLASS: Terpenoid (Tocopherols)
Synon: METB: M000626_alpha-_preferred
Synon: METB N: ()-alpha-Tocopherol
Synon: METB N: (+)-alpha-tocopherol
Synon: METB N: (+-)-alpha-Tocopherol
Synon: METB N: (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol
Synon: METB N: (2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL
Synon: METB N: (2R,4'R,8'R)-alpha-tocopherol
Synon: METB N: (R,R,R)-alpha-tocopherol
Synon: METB N: 2,5,7,8-tchroman-6-yl acetateetramethyl-2-(3-nitrooxypropylcarbamoyl)-
Synon: METB N: 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-ol
Synon: METB N: 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyl-tridecyl)-chroman-6-ol
Synon: METB N: 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyl-tridecyl)-chroman-6-ol (vitamin E)
Synon: METB N: 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyl-tridecyl)-chroman-6-ol(Vitamin E)
Synon: METB N: 5,7,8-trimethyltocol
Synon: METB N: alpha-Tocopherol
Synon: METB N: a-Tocopherol
Synon: METB N: Chroman-6-ol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-
Synon: METB N: d-alpha-tocopherol
Synon: METB N: DL-alpha-Tocopherol
Synon: METB N: Tocopherol
Synon: METB N: Tocopherol, alpha-
Synon: METB N: Vitamin E
Synon: METB CAS: 59-02-9
Synon: METB KEGG: C02477
Synon: METB MAPMAN: alpha-Tocopherol
Synon: METB InChI: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
Synon: METB InChIKey: GVJHHUAWPYXKBD-IEOSBIPESA-N
Synon: METB CLASS: Terpenoid (Tocopherols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/63f53d47-c1b5-4136-8f36-69d9d9b08d2f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C32H58O2Si
MW: 502,888
CAS#: 2733-26-8
Comment: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2755
Num Peaks: 56
 71 170; 81 62; 83 40; 85 29; 91 66; 
 95 55; 97 27; 105 33; 111 21; 119 48; 
 131 39; 158 14; 159 27; 163 31; 165 27; 
 175 14; 176 11; 177 23; 178 21; 187 14; 
 193 56; 207 55; 208 90; 209 35; 219 17; 
 220 28; 221 90; 222 30; 223 71; 224 28; 
 225 27; 233 16; 234 14; 235 28; 236 563; 
 237 1000; 238 208; 239 57; 247 20; 249 26; 
 250 12; 261 25; 262 24; 263 14; 264 20; 
 275 26; 277 85; 278 21; 279 12; 360 14; 
 487 26; 501 45; 502 771; 503 342; 504 110; 
 505 28; 

Name: M000000_A316002-101-xxx_NA_1060901,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1060901,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A316002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A316002-101-xxx_
Synon: MST SEL MASS: 455|203|129|103|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7bff2076-8529-4057-ae7a-5612257484a1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2756
Num Peaks: 91
 70 81; 71 611; 72 146; 81 335; 82 38; 
 83 384; 84 59; 85 195; 88 70; 89 92; 
 92 38; 95 259; 96 54; 97 276; 98 103; 
 99 124; 101 551; 102 70; 103 741; 104 22; 
 105 54; 107 59; 109 173; 110 16; 111 103; 
 113 65; 116 341; 117 459; 118 49; 123 86; 
 125 59; 127 27; 129 1000; 130 135; 131 346; 
 132 189; 133 519; 134 70; 137 54; 143 92; 
 145 259; 146 97; 151 32; 153 38; 156 5; 
 159 38; 160 32; 163 43; 175 27; 180 38; 
 184 27; 188 70; 189 38; 194 11; 201 76; 
 203 492; 204 70; 205 200; 213 11; 218 216; 
 227 11; 233 65; 243 92; 290 32; 299 22; 
 338 22; 339 43; 340 11; 341 38; 352 32; 
 358 49; 381 22; 406 27; 416 11; 426 38; 
 427 16; 442 32; 454 27; 455 373; 456 281; 
 457 124; 483 38; 487 32; 499 22; 522 11; 
 527 38; 531 27; 541 32; 544 43; 592 16; 
 598 5; 

Name: M000000_A316003-101-xxx_NA_1061570,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1061570,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A316003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A316003-101-xxx_
Synon: MST SEL MASS: 249|255|266|239|373
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1982cfbf-461a-4256-aeaa-dd89d18f28fe.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2757
Num Peaks: 32
 103 118; 129 108; 133 117; 143 82; 169 64; 
 183 54; 189 62; 207 91; 217 187; 218 89; 
 219 158; 220 40; 221 116; 229 32; 239 68; 
 243 40; 249 1000; 250 180; 251 80; 255 441; 
 256 107; 257 166; 265 32; 266 142; 267 80; 
 273 32; 323 45; 324 32; 347 20; 372 50; 
 373 45; 431 70; 

Name: M000797_A316004-101-xxx_NA_1064204,12_PRED_MDN35_FAME_Apigenin (3TMS)
Synon: MST N: Apigenin (3TMS)
Synon: RI: 1064204,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A316004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A316004-101-xxx_
Synon: MST SEL MASS: 471|399|228|327|485
Synon: METB: M000797_NA_preferred
Synon: METB N: 2-(p-hydroxyphenyl)-5,7-dihydroxychromone
Synon: METB N: 4' 5 7-trihydroxyflavone
Synon: METB N: 4',5,7-Trihydroxyflavone
Synon: METB N: 5,7,4'-Trihydroxyflavone
Synon: METB N: 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone
Synon: METB N: 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Synon: METB N: 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Synon: METB N: apigenin
Synon: METB N: Apigenin
Synon: METB N: Flavone, 4',5,7-trihydroxy-
Synon: METB CAS: 520-36-5
Synon: METB KEGG: C01477
Synon: METB InChI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
Synon: METB InChIKey: KZNIFHPLKGYRTM-UHFFFAOYSA-N
Synon: METB CLASS: Flavonoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a9350e28-3a0f-487d-8806-06fd667cede0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H34O5Si3
MW: 486,781
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2758
Num Peaks: 10
 177 13; 228 126; 327 39; 370 14; 399 72; 
 469 41; 471 1000; 472 396; 473 180; 474 38; 

Name: M000000_A316006-101-xxx_NA_1031208,44_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1031208,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A316006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A316006-101-xxx_
Synon: MST SEL MASS: 135|370|257|107|95
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/558a87ba-fc96-4790-98d1-cf8201eb80cd.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2759
Num Peaks: 153
 85 4; 91 188; 92 133; 93 432; 94 346; 
 95 632; 96 114; 97 100; 103 16; 105 98; 
 106 77; 107 380; 108 288; 109 311; 110 64; 
 111 69; 115 3; 116 7; 117 62; 118 149; 
 119 198; 120 189; 121 436; 122 420; 123 448; 
 124 57; 128 17; 129 24; 130 120; 131 256; 
 132 355; 133 370; 134 273; 135 1000; 136 204; 
 137 62; 140 13; 142 7; 143 37; 144 176; 
 145 351; 146 381; 150 108; 151 45; 153 13; 
 155 52; 156 39; 157 47; 158 73; 159 102; 
 160 122; 161 199; 162 208; 163 190; 164 25; 
 165 10; 166 13; 168 38; 169 5; 171 10; 
 172 36; 173 35; 174 6; 175 51; 177 6; 
 178 50; 180 13; 181 8; 182 14; 184 16; 
 185 18; 186 1; 187 42; 188 14; 191 30; 
 192 3; 196 12; 197 2; 198 4; 200 8; 
 201 19; 203 1; 204 21; 208 7; 212 26; 
 214 20; 215 34; 218 38; 223 8; 225 3; 
 229 9; 231 11; 236 2; 237 5; 239 10; 
 243 10; 246 1; 247 81; 248 5; 250 5; 
 253 1; 256 9; 257 90; 258 18; 262 13; 
 264 4; 267 8; 269 14; 270 9; 279 5; 
 289 25; 298 6; 310 10; 318 24; 319 15; 
 320 6; 322 34; 369 17; 370 122; 371 36; 
 372 19; 375 1; 377 11; 378 31; 379 8; 
 383 1; 390 5; 391 9; 409 19; 411 12; 
 417 6; 421 4; 423 8; 428 19; 443 7; 
 444 13; 445 8; 447 13; 454 21; 457 13; 
 465 23; 466 15; 471 11; 477 18; 478 5; 
 480 14; 481 6; 486 16; 487 9; 490 4; 
 491 17; 496 1; 497 19; 

Name: M000000_A316008-101-xxx_NA_1067314,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1067314,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A316008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A316008-101-xxx_
Synon: MST SEL MASS: 204|167|257|133|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f2b17420-2749-41b5-8e6f-7cdcda52fdf8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2760
Num Peaks: 144
 70 16; 71 16; 72 62; 76 210; 77 280; 
 78 37; 79 66; 80 12; 81 33; 82 4; 
 83 16; 84 16; 85 37; 86 4; 87 45; 
 88 8; 89 12; 90 12; 91 91; 92 8; 
 93 21; 94 8; 95 41; 97 8; 99 49; 
 101 177; 102 41; 103 621; 104 62; 105 185; 
 106 16; 109 25; 110 4; 111 21; 113 12; 
 115 86; 116 66; 117 107; 118 37; 121 16; 
 123 4; 125 12; 127 33; 128 4; 129 432; 
 130 58; 131 123; 132 16; 133 333; 134 70; 
 135 37; 137 4; 139 4; 141 21; 142 21; 
 143 144; 144 4; 145 25; 150 8; 151 160; 
 152 8; 153 8; 155 37; 156 16; 157 45; 
 159 4; 161 4; 163 4; 166 41; 167 292; 
 168 82; 169 107; 170 4; 173 4; 175 4; 
 179 37; 180 8; 183 62; 184 8; 189 66; 
 191 103; 192 21; 195 12; 203 12; 204 1000; 
 205 193; 206 86; 215 33; 217 239; 218 49; 
 221 128; 222 29; 223 12; 225 21; 230 12; 
 231 25; 239 4; 241 12; 243 70; 244 8; 
 245 4; 253 8; 254 8; 256 49; 257 226; 
 258 66; 259 21; 265 8; 267 4; 268 8; 
 269 4; 271 33; 272 4; 273 8; 281 53; 
 282 12; 284 8; 285 4; 289 21; 295 49; 
 296 8; 297 4; 313 4; 319 4; 327 29; 
 331 25; 332 4; 337 16; 338 4; 341 37; 
 343 8; 345 74; 346 21; 347 45; 348 12; 
 355 16; 361 70; 362 16; 363 4; 369 12; 
 401 4; 415 8; 597 8; 598 8; 

Name: M001146_A316009-101-xxx_NA_1119304,38_TRUE_MDN35_FAME_Progesterone, 11beta-hydroxy- (2MEOX) (1TMS) BP
Synon: MST N: Progesterone, 11beta-hydroxy- (2MEOX) (1TMS) BP
Synon: RI: 1119304,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A316009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A316009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001146_NA_correct
Synon: METB N: (11beta)-11-hydroxypregn-4-ene-3,20-dione
Synon: METB N: 11beta-hydroxypregn-4-ene-3,20-dione
Synon: METB N: 11beta-hydroxyprogesterone
Synon: METB N: 21-deoxycorticosterone
Synon: METB N: Progesterone, 11beta-hydroxy-
Synon: METB KEGG: C03747
Synon: METB InChI: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1
Synon: METB InChIKey: BFZHCUBIASXHPK-ATWVFEABSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e8a52eef-d95f-4674-8acd-b9b66ec6b4d9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H44N2O3Si
MW: 460,726
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2761
Num Peaks: 176
 70 603; 71 67; 72 100; 76 106; 77 487; 
 79 732; 80 242; 81 276; 82 265; 83 80; 
 84 196; 85 25; 86 22; 87 175; 88 15; 
 89 157; 91 899; 92 199; 93 461; 94 234; 
 95 186; 96 120; 98 44; 99 21; 100 1000; 
 101 101; 102 37; 103 228; 104 157; 105 485; 
 106 199; 107 232; 108 176; 109 78; 110 74; 
 111 13; 112 64; 113 76; 114 77; 115 215; 
 116 126; 117 330; 118 242; 119 276; 120 369; 
 121 172; 122 197; 123 90; 124 54; 125 62; 
 126 53; 127 51; 128 170; 129 251; 130 164; 
 131 275; 132 183; 133 163; 134 213; 135 143; 
 136 103; 137 62; 138 73; 139 180; 140 40; 
 141 105; 142 93; 143 261; 144 187; 145 190; 
 146 177; 150 91; 151 152; 152 289; 153 162; 
 154 52; 155 82; 156 109; 157 114; 158 110; 
 159 96; 160 104; 161 34; 162 55; 163 32; 
 164 16; 165 65; 166 51; 167 66; 168 47; 
 169 83; 170 105; 171 69; 172 112; 173 26; 
 174 38; 176 66; 177 37; 178 40; 179 37; 
 180 52; 181 63; 182 59; 183 56; 184 44; 
 185 29; 186 57; 187 25; 188 51; 190 45; 
 191 52; 192 132; 193 102; 194 45; 195 67; 
 196 64; 197 46; 198 37; 199 11; 201 7; 
 203 13; 204 19; 205 23; 206 12; 207 105; 
 208 52; 209 44; 210 35; 211 31; 212 16; 
 217 9; 218 28; 219 32; 220 31; 221 44; 
 223 19; 224 45; 226 17; 228 13; 229 13; 
 233 8; 234 23; 235 16; 236 20; 238 87; 
 239 36; 240 53; 242 6; 247 10; 249 13; 
 250 41; 251 27; 252 41; 253 19; 256 22; 
 260 9; 266 53; 267 35; 284 7; 292 19; 
 293 18; 307 16; 308 24; 323 7; 338 5; 
 339 210; 340 80; 361 39; 362 7; 370 65; 
 429 59; 430 30; 456 11; 460 44; 461 29; 
 463 11; 

Name: M001149_A316010-101-xxx_NA_1082197,12_TRUE_MDN35_FAME_Cholestane, 3beta-hydroxy-, 5alpha- (1TMS)
Synon: MST N: Cholestane, 3beta-hydroxy-, 5alpha- (1TMS)
Synon: RI: 1082197,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A316010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A316010-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001149_NA_correct
Synon: METB N: Cholestane, 3beta-hydroxy-, 5alpha-
Synon: METB KEGG: C12978
Synon: METB InChI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
Synon: METB InChIKey: QYIXCDOBOSTCEI-QCYZZNICSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0111640c-69f9-4786-892e-f992e8f1d22a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C30H56OSi
MW: 460,852
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2762
Num Peaks: 352
 70 143; 71 351; 72 45; 76 279; 77 395; 
 78 79; 79 766; 80 115; 81 1000; 82 139; 
 83 338; 84 42; 85 97; 86 10; 87 19; 
 88 14; 89 104; 90 14; 91 649; 92 133; 
 93 637; 94 169; 95 720; 96 78; 97 202; 
 98 21; 99 37; 100 5; 101 81; 102 15; 
 103 60; 104 52; 105 489; 106 444; 107 654; 
 108 223; 109 320; 110 90; 111 143; 112 16; 
 113 31; 114 6; 115 77; 116 31; 117 120; 
 118 50; 119 272; 120 136; 121 321; 122 110; 
 123 136; 124 29; 125 41; 126 9; 127 42; 
 128 31; 129 153; 130 68; 131 202; 132 44; 
 133 220; 134 90; 135 213; 136 73; 137 48; 
 138 64; 139 18; 140 4; 141 21; 142 161; 
 143 67; 144 25; 145 203; 146 68; 150 18; 
 151 22; 152 22; 153 10; 154 6; 155 75; 
 156 19; 157 20; 158 11; 159 116; 160 72; 
 161 134; 162 41; 163 37; 164 6; 165 18; 
 166 6; 167 9; 168 7; 169 15; 170 4; 
 171 11; 172 6; 173 70; 174 27; 175 50; 
 176 15; 177 15; 178 4; 179 10; 180 7; 
 181 21; 182 17; 183 18; 184 4; 185 9; 
 186 5; 187 46; 188 21; 189 26; 190 22; 
 191 15; 192 3; 193 7; 194 2; 195 7; 
 196 41; 197 13; 198 3; 199 12; 200 5; 
 201 79; 202 23; 203 20; 204 6; 205 7; 
 206 3; 207 7; 208 4; 209 13; 210 4; 
 211 2; 212 1; 213 7; 214 4; 215 380; 
 216 209; 217 114; 218 17; 219 7; 220 2; 
 221 5; 222 2; 223 3; 224 1; 227 2; 
 228 2; 229 18; 230 45; 231 17; 232 3; 
 233 4; 234 2; 235 4; 236 3; 237 17; 
 238 9; 239 3; 241 5; 242 2; 243 6; 
 244 3; 245 3; 246 2; 247 5; 248 2; 
 249 4; 250 3; 251 2; 252 1; 253 1; 
 254 0; 255 5; 256 2; 257 16; 258 4; 
 259 3; 260 2; 261 3; 262 22; 263 11; 
 264 3; 265 2; 266 1; 267 1; 268 1; 
 269 1; 271 1; 273 2; 274 1; 275 2; 
 276 3; 277 3; 278 3; 279 1; 280 0; 
 281 2; 282 1; 283 1; 284 1; 285 4; 
 286 2; 287 2; 288 4; 289 3; 290 2; 
 291 6; 292 3; 293 2; 294 1; 295 1; 
 296 0; 297 1; 298 0; 299 2; 300 1; 
 301 2; 302 2; 303 1; 304 3; 305 51; 
 306 54; 307 14; 308 4; 309 1; 310 0; 
 311 0; 312 1; 313 3; 314 2; 315 5; 
 316 3; 317 3; 318 1; 319 5; 320 6; 
 321 2; 322 1; 323 1; 324 0; 325 0; 
 327 1; 328 2; 329 2; 330 3; 331 5; 
 333 1; 335 0; 337 0; 338 0; 340 0; 
 341 2; 342 1; 343 1; 344 3; 345 2; 
 346 1; 347 1; 348 1; 350 0; 353 1; 
 354 2; 355 56; 356 21; 357 5; 358 1; 
 359 1; 360 1; 361 1; 362 0; 363 0; 
 364 0; 365 0; 366 0; 367 0; 368 1; 
 369 8; 370 29; 371 12; 372 3; 373 1; 
 374 1; 376 1; 377 1; 378 0; 379 0; 
 380 0; 387 0; 388 0; 389 2; 390 1; 
 391 1; 392 0; 393 0; 394 0; 395 0; 
 396 0; 397 0; 398 0; 399 0; 400 0; 
 401 1; 402 2; 403 18; 407 1; 410 0; 
 412 0; 413 0; 414 0; 415 0; 416 0; 
 417 0; 418 0; 421 0; 423 0; 425 0; 
 426 0; 427 0; 428 0; 429 1; 430 0; 
 431 1; 432 1; 433 0; 436 0; 443 1; 
 444 5; 445 52; 446 39; 447 13; 448 3; 
 449 1; 450 0; 451 0; 452 0; 453 0; 
 456 0; 458 1; 459 4; 460 28; 461 22; 
 462 8; 463 2; 464 0; 466 0; 489 0; 
 506 0; 518 0; 

Name: M000004_A317001-101-xxx_NA_1048277,31_TRUE_MDN35_FAME_Quinic acid, 4-caffeoyl-, trans- (6TMS)
Synon: MST N: Quinic acid, 4-caffeoyl-, trans- (6TMS)
Synon: RI: 1048277,31
Synon: RI MDN35 FAME: TRUE
Synon: MST: A317001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A317001-101-xxx_
Synon: MST SEL MASS: 307|489|324|255|219
Synon: METB: M000004_EZ-_rare
Synon: METB N: 4-Caffeoylchinasäure
Synon: METB N: Cryptochlorogenic acid
Synon: METB N: Cyclohexanecarboxylic acid, 4-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-
Synon: METB N: Cyclohexanecarboxylic acid, 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)- (9CI)
Synon: METB N: Quinic acid, 4-caffeoyl-
Synon: METB N: Quinic acid, 4-caffeoyl-, E-
Synon: METB N: Quinic acid, 4-caffeoyl-, EZ-
Synon: METB N: Quinic acid, 4-caffeoyl-, trans-
Synon: METB CAS: 905-99-7
Synon: METB KEGG: not found
Synon: METB MAPMAN: 4-Caffeoylquinate
Synon: METB InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1
Synon: METB InChIKey: GYFFKZTYYAFCTR-NCZKRNLISA-N
Synon: METB CLASS: Conjugate (Phenylpropanoyl, Quinic)
Synon: METB: M000004_E-_preferred
Synon: METB N: 4-Caffeoylchinasäure
Synon: METB N: Cryptochlorogenic acid
Synon: METB N: Cyclohexanecarboxylic acid, 4-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-
Synon: METB N: Cyclohexanecarboxylic acid, 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)- (9CI)
Synon: METB N: Quinic acid, 4-caffeoyl-, E-
Synon: METB N: Quinic acid, 4-caffeoyl-, EZ-
Synon: METB N: Quinic acid, 4-caffeoyl-, trans-
Synon: METB CAS: 87099-73-8
Synon: METB KEGG: not found
Synon: METB MAPMAN: 4-Caffeoylquinate
Synon: METB InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Synon: METB InChIKey: GYFFKZTYYAFCTR-JUHZACGLSA-N
Synon: METB CLASS: Conjugate (Phenylpropanoyl, Quinic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0292159d-8ee5-4b0b-9756-17ef4f55263a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C34H66O9Si6
MW: 787,396
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2763
Num Peaks: 232
 70 9; 71 9; 72 55; 76 30; 77 35; 
 79 11; 81 6; 83 19; 85 11; 86 4; 
 87 10; 88 15; 89 32; 90 5; 91 44; 
 92 7; 93 22; 94 5; 95 9; 97 8; 
 99 16; 101 50; 102 15; 103 57; 104 7; 
 105 25; 107 10; 109 8; 111 9; 113 8; 
 115 111; 116 33; 117 65; 118 7; 119 23; 
 121 9; 125 6; 127 11; 128 10; 129 42; 
 131 68; 132 10; 133 133; 134 20; 135 40; 
 136 6; 137 10; 139 6; 140 4; 141 70; 
 142 16; 143 74; 144 14; 145 22; 146 5; 
 150 11; 151 50; 152 9; 153 8; 154 7; 
 155 15; 156 7; 157 14; 159 10; 160 10; 
 161 18; 162 5; 163 28; 164 8; 165 18; 
 166 16; 167 71; 168 12; 169 40; 170 6; 
 171 6; 173 8; 175 23; 176 5; 177 10; 
 179 13; 180 5; 181 12; 182 14; 183 35; 
 184 8; 185 7; 186 4; 189 25; 190 18; 
 191 206; 192 51; 193 146; 194 27; 195 22; 
 197 5; 199 4; 201 8; 203 22; 204 14; 
 205 19; 206 6; 207 13; 209 10; 211 5; 
 215 35; 216 18; 217 66; 218 22; 219 394; 
 220 68; 221 37; 222 7; 223 24; 224 8; 
 225 9; 229 7; 230 6; 231 12; 232 6; 
 233 25; 234 7; 235 9; 236 9; 237 6; 
 239 101; 240 34; 241 18; 242 6; 243 20; 
 244 7; 245 9; 246 5; 247 6; 249 33; 
 250 10; 251 6; 254 19; 255 558; 256 140; 
 257 96; 258 20; 259 19; 261 5; 263 7; 
 264 3; 265 5; 266 3; 267 72; 268 19; 
 269 10; 271 6; 273 10; 274 4; 275 4; 
 277 11; 278 6; 279 23; 280 27; 281 14; 
 282 9; 283 27; 284 10; 285 10; 289 8; 
 290 10; 291 29; 292 56; 293 40; 294 14; 
 295 6; 298 4; 299 6; 304 4; 305 30; 
 306 26; 307 1000; 308 275; 309 111; 310 22; 
 311 6; 313 8; 323 6; 324 235; 325 70; 
 326 26; 327 6; 329 13; 330 6; 331 7; 
 333 5; 334 5; 341 3; 343 6; 344 5; 
 345 20; 346 8; 347 9; 355 4; 356 7; 
 357 25; 358 8; 359 5; 371 3; 372 62; 
 373 63; 374 24; 375 11; 376 4; 381 34; 
 382 13; 383 7; 389 3; 395 5; 396 8; 
 397 5; 398 4; 419 24; 420 16; 421 8; 
 447 29; 448 15; 449 7; 471 4; 488 6; 
 489 49; 490 25; 491 13; 492 6; 579 10; 
 580 8; 581 5; 

Name: M000000_A317002-101-xxx_NA_1065194,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1065194,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A317002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A317002-101-xxx_
Synon: MST SEL MASS: 264|217|361|169|103
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/41cf37e3-9d3e-407c-91bb-19d587dc2085.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2764
Num Peaks: 93
 70 27; 72 80; 76 60; 77 73; 79 67; 
 81 113; 83 27; 85 33; 87 27; 89 120; 
 91 27; 92 27; 99 40; 101 113; 102 27; 
 103 593; 104 53; 105 60; 107 27; 109 47; 
 111 27; 113 40; 115 53; 116 40; 117 287; 
 118 27; 119 53; 121 73; 128 33; 129 620; 
 130 393; 131 220; 132 27; 133 300; 134 40; 
 135 67; 143 107; 145 33; 150 27; 153 27; 
 155 153; 156 40; 157 100; 159 27; 161 27; 
 163 47; 164 53; 169 460; 170 67; 171 47; 
 177 93; 183 33; 189 100; 190 33; 191 220; 
 192 167; 193 40; 203 47; 204 67; 205 80; 
 206 73; 207 27; 217 1000; 218 253; 219 133; 
 229 60; 230 27; 231 40; 232 67; 233 27; 
 234 127; 235 27; 243 200; 244 47; 245 53; 
 249 53; 255 27; 257 33; 263 27; 264 400; 
 265 120; 266 33; 271 160; 272 40; 273 33; 
 305 27; 307 47; 319 47; 331 47; 361 447; 
 362 167; 363 87; 450 27; 

Name: M000000_A317003-101-xxx_NA_1062447,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1062447,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A317003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A317003-101-xxx_
Synon: MST SEL MASS: 130|155|361|217|271
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/698dad81-a110-4548-988c-58d770229edc.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2765
Num Peaks: 36
 77 99; 101 51; 103 223; 117 143; 128 83; 
 129 367; 130 1000; 131 159; 133 129; 143 69; 
 155 349; 156 169; 157 77; 169 210; 170 38; 
 173 39; 187 28; 189 90; 191 130; 204 101; 
 205 68; 217 485; 218 128; 219 83; 229 45; 
 231 34; 243 142; 244 24; 245 48; 271 137; 
 273 29; 319 55; 331 51; 361 505; 362 131; 
 363 88; 

Name: M000000_A317004-101-xxx_NA_1064071,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1064071,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A317004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A317004-101-xxx_
Synon: MST SEL MASS: 215|445|460|355|370
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6822ac1f-eb7f-489c-b3e6-e1455d98117c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2766
Num Peaks: 147
 70 49; 71 121; 76 75; 77 42; 78 11; 
 79 158; 80 31; 81 303; 82 53; 83 115; 
 84 16; 85 17; 88 7; 91 139; 92 36; 
 93 219; 94 74; 95 321; 96 43; 97 107; 
 99 14; 101 10; 102 9; 104 16; 105 126; 
 106 303; 107 381; 108 161; 109 191; 110 40; 
 111 109; 112 7; 113 28; 115 17; 120 77; 
 121 233; 122 91; 123 125; 124 20; 125 34; 
 128 22; 130 40; 131 86; 132 9; 135 171; 
 136 80; 137 52; 138 77; 139 12; 142 157; 
 145 138; 146 71; 150 12; 151 20; 152 29; 
 153 19; 155 79; 156 11; 159 75; 160 66; 
 161 137; 162 51; 163 25; 164 8; 165 17; 
 173 71; 174 28; 175 59; 176 16; 187 53; 
 188 31; 189 32; 190 31; 191 16; 196 40; 
 201 117; 215 1000; 216 539; 217 275; 218 25; 
 229 36; 230 164; 231 38; 232 7; 235 5; 
 237 52; 238 32; 239 5; 244 8; 257 42; 
 258 16; 261 8; 262 102; 263 41; 264 12; 
 266 5; 274 8; 276 12; 277 8; 278 6; 
 287 7; 288 24; 289 19; 291 19; 292 8; 
 295 6; 305 213; 306 211; 307 46; 308 14; 
 309 6; 313 14; 315 28; 316 17; 317 8; 
 318 6; 319 16; 320 30; 328 9; 330 18; 
 331 32; 332 9; 342 8; 344 23; 345 6; 
 346 5; 355 380; 356 101; 369 61; 370 190; 
 371 45; 375 7; 384 14; 419 3; 429 14; 
 445 425; 446 166; 447 39; 448 8; 460 210; 
 461 70; 462 24; 466 3; 477 3; 509 3; 
 511 3; 526 4; 

Name: M000000_A317006-101-xxx_NA_1065695_PRED_MDN35_FAME_2'-Deoxyguanosine 5'-phosphoric-acid_5TMS
Synon: MST N: 2'-Deoxyguanosine 5'-phosphoric-acid_5TMS
Synon: RI: 1065695
Synon: RI MDN35 FAME: PRED
Synon: MST: A317006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A317006-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6ad87ca8-3501-4867-85f9-4fc2b8612fd3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2767
Num Peaks: 376
 70 11; 71 9; 72 8; 76 17; 77 18; 
 78 15; 79 13; 80 4; 81 1000; 82 72; 
 83 11; 84 13; 85 16; 86 4; 87 7; 
 88 2; 89 7; 90 3; 91 9; 92 3; 
 93 5; 94 3; 95 7; 96 18; 97 10; 
 98 8; 99 26; 100 17; 101 18; 102 4; 
 103 19; 104 5; 105 10; 106 3; 107 4; 
 108 2; 109 6; 110 4; 111 10; 112 5; 
 113 11; 114 4; 115 13; 116 3; 117 11; 
 118 2; 119 13; 120 4; 121 9; 122 4; 
 123 4; 124 2; 125 7; 126 5; 127 15; 
 128 5; 129 25; 130 8; 131 17; 132 10; 
 133 57; 134 18; 135 25; 136 7; 137 15; 
 138 7; 139 6; 140 4; 141 5; 142 8; 
 143 9; 144 6; 145 8; 146 10; 150 5; 
 151 8; 152 6; 153 4; 154 4; 155 26; 
 156 6; 157 9; 158 6; 159 3; 160 6; 
 161 4; 162 2; 163 7; 164 5; 165 8; 
 166 21; 167 7; 168 5; 169 22; 170 22; 
 171 29; 172 8; 173 11; 174 3; 175 3; 
 176 2; 177 9; 178 3; 179 7; 180 3; 
 181 7; 182 5; 183 4; 184 1; 185 3; 
 186 3; 187 6; 188 5; 189 3; 190 9; 
 191 31; 192 12; 193 35; 194 8; 195 13; 
 196 4; 197 4; 198 1; 199 3; 200 2; 
 201 2; 202 1; 203 2; 204 1; 205 6; 
 206 9; 207 160; 208 56; 209 27; 210 6; 
 211 67; 212 14; 213 9; 214 1; 215 1; 
 216 3; 217 9; 218 5; 219 3; 220 4; 
 221 18; 222 11; 223 25; 224 13; 225 18; 
 226 5; 227 24; 228 3; 229 3; 230 2; 
 231 1; 232 2; 233 4; 234 5; 235 2; 
 236 5; 237 8; 238 6; 239 4; 240 1; 
 241 4; 242 1; 243 14; 244 7; 245 4; 
 246 1; 247 2; 248 4; 249 9; 250 7; 
 251 14; 252 4; 253 13; 254 4; 255 3; 
 256 1; 257 1; 258 2; 259 6; 260 2; 
 261 3; 262 3; 263 2; 264 30; 265 18; 
 266 7; 267 16; 268 3; 269 4; 270 2; 
 271 2; 272 2; 273 1; 274 4; 276 5; 
 277 2; 278 9; 279 8; 280 226; 281 93; 
 282 39; 283 17; 284 6; 285 13; 286 2; 
 287 2; 288 1; 290 2; 291 4; 292 5; 
 293 4; 294 18; 295 100; 296 46; 297 15; 
 298 5; 299 97; 300 27; 301 13; 302 4; 
 303 2; 304 2; 305 1; 306 21; 307 9; 
 308 6; 309 6; 310 2; 311 3; 312 1; 
 313 2; 314 9; 315 25; 316 4; 317 3; 
 318 1; 319 1; 320 4; 321 5; 322 8; 
 323 59; 324 30; 325 12; 326 4; 327 5; 
 328 1; 329 1; 330 1; 332 1; 333 1; 
 334 5; 335 1; 336 2; 337 5; 338 1; 
 339 9; 340 3; 341 10; 342 4; 343 3; 
 344 1; 346 4; 347 1; 348 1; 349 2; 
 350 3; 351 1; 352 34; 353 13; 354 6; 
 355 13; 356 5; 357 4; 358 3; 359 7; 
 360 8; 361 4; 362 3; 364 2; 365 2; 
 366 4; 367 19; 368 7; 369 5; 370 2; 
 371 2; 372 1; 373 6; 374 4; 375 5; 
 376 11; 377 2; 378 5; 379 2; 380 1; 
 381 1; 383 1; 384 1; 385 1; 387 5; 
 388 1; 389 1; 390 1; 392 1; 393 7; 
 394 4; 397 4; 399 2; 400 1; 401 3; 
 402 1; 403 1; 406 1; 407 1; 409 1; 
 415 4; 416 1; 417 1; 418 1; 420 1; 
 421 1; 423 2; 425 1; 429 2; 430 1; 
 432 1; 433 2; 434 2; 436 3; 437 4; 
 438 1; 439 1; 443 1; 445 1; 446 1; 
 447 1; 448 1; 450 2; 451 1; 452 1; 
 459 1; 461 2; 463 1; 464 2; 465 6; 
 466 3; 467 4; 469 1; 475 2; 477 1; 
 478 1; 485 6; 486 1; 487 1; 489 2; 
 490 2; 491 2; 493 1; 494 1; 506 1; 
 507 1; 510 1; 521 2; 528 1; 542 1; 
 549 1; 551 1; 564 1; 569 1; 571 1; 
 573 1; 

Name: M000773_A318001-101-xxx_NA_1016961,5_TRUE_MDN35_FAME_Trehalose-6-phosphate (9TMS)
Synon: MST N: Trehalose-6-phosphate (9TMS)
Synon: RI: 1016961,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A318001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A318001-101-xxx_
Synon: MST SEL MASS: 271|361|423|513|315
Synon: METB: M000773_D-_preferred
Synon: METB N: D-Glucopyranoside, D-glucopyranosyl, 6-(dihydrogen phosphate)
Synon: METB N: Trehalose-6-phosphate
Synon: METB N: Trehalose-6-phosphate, alpha,alpha'-
Synon: METB CAS: 4484-88-2
Synon: METB KEGG: C00689
Synon: METB InChI: InChI=1S/C12H23O14P.K/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22;/h3-19H,1-2H2,(H2,20,21,22);/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-;/m1./s1
Synon: METB InChIKey: MWFPDHSCFYIHIE-INJDEQCRSA-N
Synon: METB CLASS: Sugar (Disaccharide, phosphate)
Synon: METB: M000773_DL-_correct
Synon: METB N: D-Glucopyranoside, D-glucopyranosyl, 6-(dihydrogen phosphate)
Synon: METB N: Trehalose-6-phosphate
Synon: METB N: Trehalose-6-phosphate, alpha,alpha'-
Synon: METB KEGG: C00689
Synon: METB InChI: InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)
Synon: METB InChIKey: LABSPYBHMPDTEL-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Disaccharide, phosphate)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2bdfe964-2afd-4335-9894-3ebe52af527c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C39H95O14PSi9
MW: 1.071,907
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2769
Num Peaks: 268
 70 9; 72 61; 76 28; 77 51; 78 10; 
 79 24; 81 158; 83 15; 85 37; 87 20; 
 89 34; 93 15; 95 7; 97 19; 98 4; 
 99 23; 101 68; 102 19; 103 499; 104 49; 
 105 25; 109 94; 110 6; 111 29; 113 80; 
 114 10; 115 38; 116 45; 117 163; 118 16; 
 119 27; 121 5; 125 7; 126 4; 127 32; 
 129 608; 130 79; 131 116; 132 25; 133 231; 
 134 30; 135 38; 137 14; 139 16; 141 16; 
 142 31; 143 101; 144 14; 145 38; 150 12; 
 151 22; 152 4; 153 30; 154 10; 155 133; 
 156 27; 157 74; 158 14; 159 16; 160 2; 
 161 11; 163 14; 165 5; 166 3; 167 17; 
 168 5; 169 225; 170 41; 171 44; 172 5; 
 173 31; 174 4; 175 18; 177 21; 178 3; 
 179 5; 180 11; 181 26; 182 24; 183 59; 
 184 9; 185 9; 187 7; 189 118; 190 26; 
 191 191; 192 34; 193 39; 195 20; 196 6; 
 197 14; 198 15; 199 34; 201 6; 202 3; 
 203 33; 204 210; 205 85; 206 24; 207 60; 
 208 22; 209 17; 210 4; 211 174; 212 29; 
 213 17; 214 2; 215 20; 217 485; 218 120; 
 219 58; 220 8; 221 18; 222 7; 225 30; 
 226 10; 227 76; 228 15; 229 34; 230 28; 
 231 42; 232 18; 233 18; 234 8; 235 4; 
 239 5; 240 2; 241 21; 242 120; 243 242; 
 244 65; 245 52; 246 14; 247 10; 248 3; 
 249 4; 253 14; 255 17; 256 10; 257 26; 
 258 7; 259 18; 260 9; 261 5; 262 4; 
 263 7; 265 5; 268 3; 269 13; 270 87; 
 271 969; 272 239; 273 106; 274 19; 275 5; 
 277 9; 278 3; 279 2; 283 11; 284 5; 
 285 36; 286 7; 287 10; 288 9; 289 25; 
 290 4; 291 29; 292 9; 293 8; 294 5; 
 297 8; 298 20; 299 363; 300 106; 301 58; 
 302 14; 303 6; 304 3; 305 31; 306 12; 
 307 7; 313 15; 314 42; 315 1000; 316 275; 
 317 163; 318 38; 319 34; 320 13; 321 10; 
 322 5; 329 4; 331 31; 332 21; 333 40; 
 334 12; 335 8; 341 15; 342 3; 343 21; 
 344 5; 345 19; 346 5; 347 5; 351 8; 
 357 38; 358 14; 359 9; 360 10; 361 254; 
 362 90; 363 42; 364 11; 369 15; 370 30; 
 371 15; 372 9; 373 19; 374 8; 375 3; 
 376 1; 377 3; 378 3; 379 2; 383 17; 
 384 8; 385 7; 386 41; 387 361; 388 134; 
 389 88; 390 27; 391 8; 392 4; 393 3; 
 395 5; 411 3; 412 2; 415 1; 417 3; 
 422 13; 423 81; 424 27; 425 19; 426 7; 
 427 5; 435 6; 436 3; 442 9; 443 6; 
 450 3; 461 7; 463 2; 483 3; 484 16; 
 485 13; 486 5; 487 2; 497 4; 512 25; 
 513 130; 514 62; 515 43; 516 11; 517 4; 
 518 3; 529 3; 531 5; 

Name: M000000_A318002-101-xxx_NA_1065250,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1065250,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A318002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A318002-101-xxx_
Synon: MST SEL MASS: 264|217|361|169|103
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/032955f9-607e-4daf-8b37-5dbaebd21e13.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2770
Num Peaks: 207
 70 29; 71 38; 72 125; 76 58; 77 77; 
 78 10; 79 58; 81 163; 82 10; 83 38; 
 85 48; 86 10; 87 48; 88 19; 89 192; 
 90 19; 91 29; 92 38; 94 10; 96 10; 
 97 19; 98 10; 99 48; 100 10; 101 163; 
 102 29; 103 990; 104 106; 105 77; 106 10; 
 107 38; 109 87; 110 10; 111 48; 113 58; 
 114 10; 115 58; 116 58; 117 394; 118 38; 
 119 77; 120 29; 121 29; 125 10; 127 29; 
 128 10; 129 1000; 130 115; 131 288; 132 38; 
 133 394; 134 58; 135 96; 136 10; 137 10; 
 139 38; 140 10; 141 29; 142 19; 143 144; 
 144 19; 145 58; 146 19; 150 29; 151 19; 
 153 48; 154 10; 155 154; 156 29; 157 154; 
 158 19; 159 29; 160 19; 161 29; 162 19; 
 163 67; 164 48; 165 10; 167 10; 169 837; 
 170 115; 171 77; 172 10; 173 19; 174 10; 
 175 29; 176 29; 177 77; 178 10; 179 10; 
 181 19; 183 48; 184 10; 185 10; 187 10; 
 189 154; 190 58; 191 327; 192 154; 193 48; 
 194 10; 199 29; 201 19; 202 10; 203 58; 
 204 87; 205 144; 206 154; 207 77; 208 19; 
 209 10; 215 19; 216 10; 217 856; 218 202; 
 219 96; 220 29; 221 125; 222 29; 223 19; 
 227 29; 228 10; 229 115; 230 48; 231 58; 
 232 38; 233 29; 234 260; 235 58; 236 29; 
 237 10; 239 10; 241 38; 242 10; 243 385; 
 244 87; 245 96; 246 19; 247 48; 248 29; 
 249 115; 250 29; 255 10; 256 10; 257 29; 
 258 10; 259 19; 261 10; 262 10; 263 58; 
 264 808; 265 250; 266 67; 267 19; 271 308; 
 272 77; 273 29; 274 10; 277 19; 278 10; 
 279 10; 281 19; 289 10; 290 10; 291 19; 
 292 10; 293 19; 294 10; 295 29; 296 10; 
 297 10; 304 10; 305 29; 306 19; 307 19; 
 308 10; 315 10; 317 19; 318 10; 319 87; 
 320 29; 321 10; 331 87; 332 29; 333 19; 
 335 10; 337 19; 339 10; 345 10; 346 10; 
 355 10; 360 38; 361 865; 362 337; 363 154; 
 364 38; 365 10; 369 10; 370 10; 378 10; 
 379 48; 380 19; 381 10; 393 10; 450 10; 
 451 10; 537 10; 

Name: M000627_A318003-101-xxx_NA_1105071,88_TRUE_MDN35_FAME_Tocopherolacetate, alpha-
Synon: MST N: Tocopherolacetate, alpha-
Synon: RI: 1105071,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A318003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A318003-101-xxx_
Synon: MST SEL MASS: 430|165|472|207|247
Synon: METB: M000627_DL-_correct
Synon: METB N: 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl acetate
Synon: METB N: 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl acetate
Synon: METB N: Acetic acid (R)-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyl-tridecyl)-chroman-6-yl ester
Synon: METB N: Acetic acid 2,5,7,8-tetramethyl-2-(4,8,12-trimethyl-tridecyl)-chroman-6-yl ester
Synon: METB N: alpha-Tocopherol acetate
Synon: METB N: alpha-Tocopherolacetic acid ester
Synon: METB N: a-Tocopherol acetate
Synon: METB N: Chroman-6-ol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate
Synon: METB N: DL-alpha-Tocopherol acetate
Synon: METB N: DL-a-Tocopherol acetate
Synon: METB N: TOCOPHEROL ACETATE
Synon: METB N: Tocopherolacetate
Synon: METB N: Tocopherolacetate, alpha-
Synon: METB N: Vitamin E acetate
Synon: METB CAS: 7695-91-2
Synon: METB KEGG: C02477
Synon: METB MAPMAN: Tocopherol acetate
Synon: METB InChI: InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3
Synon: METB InChIKey: ZAKOWWREFLAJOT-UHFFFAOYSA-N
Synon: METB CLASS: Terpenoid (Tocopherols)
Synon: METB: M000627_alpha-_preferred
Synon: METB N: 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl acetate
Synon: METB N: 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl acetate
Synon: METB N: Acetic acid (R)-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyl-tridecyl)-chroman-6-yl ester
Synon: METB N: Acetic acid 2,5,7,8-tetramethyl-2-(4,8,12-trimethyl-tridecyl)-chroman-6-yl ester
Synon: METB N: alpha-Tocopherolacetic acid ester
Synon: METB N: a-Tocopherol acetate
Synon: METB N: Chroman-6-ol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate
Synon: METB N: DL-alpha-Tocopherol acetate
Synon: METB N: DL-a-Tocopherol acetate
Synon: METB N: TOCOPHEROL ACETATE
Synon: METB N: Tocopherolacetate
Synon: METB N: Tocopherolacetate, alpha-
Synon: METB N: Vitamin E acetate
Synon: METB CAS: 58-95-7
Synon: METB KEGG: C13202
Synon: METB InChI: InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1
Synon: METB InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Synon: METB CLASS: Terpenoid (Tocopherols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/eca8c22f-b5d3-4b88-a9b7-af6c600001bb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C31H52O3
MW: 472,744
CAS#: 58-95-7
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2771
Num Peaks: 41
 71 264; 79 51; 81 73; 83 70; 85 237; 
 91 79; 92 29; 95 42; 97 37; 105 34; 
 107 43; 109 36; 119 35; 121 108; 135 58; 
 136 91; 137 71; 152 23; 161 19; 163 26; 
 164 399; 165 1000; 166 127; 175 24; 177 40; 
 189 25; 190 20; 191 23; 193 9; 203 24; 
 205 125; 207 241; 208 33; 221 9; 247 27; 
 281 4; 430 700; 431 242; 432 47; 472 62; 
 473 21; 

Name: M000000_A318004-101-xxx_NA_1066728,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1066728,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A318004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A318004-101-xxx_
Synon: MST SEL MASS: 119|133|207|543|558
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9efa0294-1bb3-4b77-b3a6-36d80a92f8bd.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2772
Num Peaks: 195
 70 10; 71 15; 76 10; 77 49; 78 19; 
 79 50; 80 5; 81 88; 82 12; 83 15; 
 85 44; 86 5; 87 7; 88 5; 89 27; 
 91 99; 92 8; 93 6; 94 20; 95 10; 
 97 15; 99 15; 101 35; 102 8; 103 227; 
 104 29; 105 187; 106 45; 107 74; 108 9; 
 109 10; 111 29; 113 9; 115 19; 116 25; 
 117 135; 118 20; 119 1000; 120 97; 121 8; 
 122 4; 125 5; 126 7; 127 11; 129 91; 
 130 17; 131 57; 133 954; 134 397; 135 109; 
 136 10; 138 3; 139 3; 142 34; 143 54; 
 144 20; 145 75; 146 17; 150 20; 151 8; 
 153 3; 155 41; 156 12; 157 67; 158 40; 
 159 32; 160 6; 161 37; 162 16; 163 11; 
 167 12; 168 9; 169 19; 171 104; 172 32; 
 173 27; 174 8; 175 29; 177 359; 178 39; 
 179 7; 183 25; 184 14; 185 52; 186 10; 
 187 22; 188 5; 189 44; 190 162; 191 37; 
 197 4; 199 8; 200 7; 201 11; 202 21; 
 203 35; 204 106; 205 163; 207 854; 208 144; 
 209 48; 210 7; 211 6; 215 11; 216 5; 
 217 67; 218 26; 219 35; 220 95; 221 31; 
 222 9; 223 30; 224 7; 225 4; 226 3; 
 227 4; 228 4; 229 3; 230 28; 231 25; 
 232 7; 233 23; 234 5; 235 11; 236 11; 
 237 36; 238 6; 239 18; 240 4; 242 2; 
 245 9; 247 50; 248 9; 249 12; 250 4; 
 252 7; 257 15; 258 5; 259 8; 261 8; 
 262 9; 263 4; 265 7; 267 9; 269 3; 
 273 16; 274 9; 275 14; 276 3; 277 8; 
 278 11; 281 22; 287 3; 288 3; 289 4; 
 290 3; 292 7; 293 4; 294 2; 304 6; 
 305 4; 307 2; 317 3; 321 23; 322 7; 
 323 4; 324 3; 334 2; 335 4; 337 13; 
 338 3; 340 2; 349 3; 353 50; 354 12; 
 381 6; 409 10; 410 4; 411 2; 417 3; 
 423 9; 424 4; 425 3; 437 2; 438 3; 
 455 18; 456 5; 468 5; 543 46; 544 20; 
 545 7; 546 3; 557 13; 558 9; 559 4; 

Name: M000524_A318005-101-xxx_NA_1049359,75_TRUE_MDN35_FAME_Kaempferol [+H2] (5TMS)
Synon: MST N: Kaempferol [+H2] (5TMS)
Synon: RI: 1049359,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A318005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A318005-101-xxx_
Synon: MST SEL MASS: 559|573|487|272|529
Synon: METB: M000524_no_preferred
Synon: METB N: 3,4&#8242;,5,7-Tetrahydroxyflavone
Synon: METB N: 3,4',5,7-Tetrahydroxyflavone
Synon: METB N: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Synon: METB N: 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol
Synon: METB N: 5,7,4'-trihydroxyflavonol
Synon: METB N: C.I. 75640
Synon: METB N: campherol
Synon: METB N: Flavone, 3,5,7,4'-tetrahydroxy-
Synon: METB N: Indigo yellow
Synon: METB N: kaempferol
Synon: METB N: Kaempferol
Synon: METB N: Kaempherol
Synon: METB N: Kempferol
Synon: METB N: Nimbecetin
Synon: METB N: Pelargidenolon
Synon: METB N: Populnetin
Synon: METB N: Rhamnolutein
Synon: METB N: Rhamnolutin
Synon: METB N: Robigenin
Synon: METB N: Swartziol
Synon: METB N: Trifolitin
Synon: METB CAS: 520-18-3
Synon: METB KEGG: C05903
Synon: METB InChI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
Synon: METB InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Synon: METB CLASS: Flavonoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8d39ebd9-83c2-4fc9-b280-e4907644d03d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C30H52O6Si5
MW: 649,158
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2773
Num Peaks: 83
 76 9; 115 9; 131 38; 133 31; 135 14; 
 165 17; 177 7; 178 5; 191 22; 193 38; 
 194 6; 221 10; 235 12; 251 9; 265 7; 
 266 7; 267 9; 272 103; 273 32; 279 8; 
 281 7; 287 5; 295 7; 325 5; 339 6; 
 341 8; 343 9; 353 18; 355 7; 357 4; 
 385 13; 386 5; 393 14; 394 9; 397 7; 
 399 5; 411 14; 412 13; 413 19; 414 12; 
 415 57; 416 22; 417 8; 429 13; 430 8; 
 441 8; 443 21; 444 10; 445 5; 455 14; 
 456 13; 457 22; 458 30; 459 16; 460 8; 
 469 12; 470 8; 471 20; 472 9; 473 13; 
 474 4; 483 11; 484 16; 485 31; 486 39; 
 487 105; 488 43; 489 14; 501 16; 529 21; 
 530 14; 531 12; 543 10; 557 49; 558 112; 
 559 1000; 560 505; 561 278; 562 91; 563 25; 
 564 7; 573 12; 574 8; 

Name: M000000_A318006-101-xxx_NA_1068079_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1068079
Synon: RI MDN35 FAME: PRED
Synon: MST: A318006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A318006-101-xxx_
Synon: MST SEL MASS: 290|315|361|437|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f1a3cb76-cef3-483f-8430-94c9e0015e0d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2774
Num Peaks: 43
 79 116; 103 421; 117 193; 129 386; 131 116; 
 133 116; 143 77; 155 77; 157 77; 169 232; 
 189 77; 191 154; 202 116; 204 116; 205 77; 
 207 77; 217 614; 218 116; 219 39; 229 39; 
 231 39; 243 154; 245 39; 271 154; 273 39; 
 288 39; 290 730; 291 193; 292 77; 315 1000; 
 316 386; 317 154; 318 39; 319 77; 331 39; 
 333 77; 349 39; 361 386; 362 116; 363 39; 
 437 116; 438 77; 439 39; 

Name: M000870_A318007-101-xxx_NA_1071921,75_PRED_MDN35_FAME_Siloxane
Synon: MST N: Siloxane
Synon: RI: 1071921,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A318007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A318007-101-xxx_
Synon: MST SEL MASS: 221|281|355|429|503
Synon: METB: M000870_NA_correct
Synon: METB N: Disiloxan
Synon: METB N: disiloxane
Synon: METB N: H3Si-O-SiH3
Synon: METB N: oxybis(silane)
Synon: METB N: Siloxane
Synon: METB InChI: InChI=1S/H6OSi2/c2-1-3/h2-3H3
Synon: METB InChIKey: KPUWHANPEXNPJT-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6ab188f6-85c7-4b69-b18b-e538ce5fb354.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2775
Num Peaks: 188
 81 4; 88 4; 90 4; 94 4; 96 21; 
 101 4; 117 7; 121 21; 125 4; 131 53; 
 133 39; 145 50; 166 4; 179 7; 182 4; 
 183 4; 185 4; 191 28; 193 14; 194 14; 
 195 4; 197 7; 198 11; 205 43; 206 21; 
 207 422; 208 92; 209 64; 210 4; 217 7; 
 219 4; 221 1000; 222 230; 223 113; 224 18; 
 225 7; 235 4; 236 7; 240 4; 249 4; 
 251 7; 253 18; 259 7; 260 4; 265 57; 
 266 14; 267 135; 268 32; 269 11; 270 7; 
 271 4; 276 7; 279 43; 280 25; 281 567; 
 282 142; 283 103; 284 14; 285 7; 286 7; 
 287 7; 294 7; 295 188; 296 50; 297 28; 
 301 4; 306 4; 310 4; 311 7; 316 4; 
 323 11; 324 4; 325 32; 326 21; 327 53; 
 329 28; 330 7; 337 7; 339 14; 340 18; 
 341 188; 342 57; 343 35; 345 7; 346 4; 
 353 25; 354 32; 355 550; 356 209; 357 121; 
 358 39; 359 14; 361 18; 363 11; 364 4; 
 365 7; 367 4; 368 4; 369 71; 370 18; 
 371 7; 372 4; 373 7; 376 4; 377 4; 
 378 7; 385 18; 386 7; 390 7; 391 7; 
 392 4; 399 21; 400 14; 401 35; 402 21; 
 403 21; 404 11; 405 7; 408 4; 413 11; 
 414 14; 415 39; 425 4; 426 7; 427 4; 
 428 28; 429 312; 430 145; 431 96; 432 43; 
 433 14; 435 7; 437 4; 444 7; 455 4; 
 457 7; 458 4; 462 4; 464 4; 465 4; 
 468 7; 470 11; 474 11; 478 7; 481 4; 
 486 4; 489 4; 490 11; 491 4; 501 4; 
 502 25; 503 113; 504 67; 505 32; 506 14; 
 507 11; 515 4; 517 4; 519 4; 523 4; 
 525 4; 529 4; 530 4; 535 14; 536 7; 
 539 7; 544 7; 547 11; 551 7; 555 7; 
 557 4; 558 4; 562 4; 563 4; 564 4; 
 567 4; 569 4; 571 4; 572 4; 574 7; 
 576 7; 577 11; 578 25; 584 4; 591 7; 
 594 11; 596 4; 597 11; 

Name: M000000_A318008-101-xxx_NA_1065503_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1065503
Synon: RI MDN35 FAME: PRED
Synon: MST: A318008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A318008-101-xxx_
Synon: MST SEL MASS: 403|456|546|531|441
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/99505fcb-ce2b-4d26-aad0-f09ae49a9fb6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2776
Num Peaks: 267
 70 25; 71 148; 76 17; 77 33; 79 70; 
 80 5; 81 135; 82 17; 83 78; 84 6; 
 85 30; 86 6; 89 22; 91 121; 92 11; 
 93 92; 94 11; 95 132; 96 12; 97 40; 
 99 11; 101 19; 103 170; 104 19; 105 212; 
 107 82; 109 54; 111 25; 113 8; 115 22; 
 116 14; 117 142; 118 53; 119 442; 120 44; 
 121 36; 123 30; 125 12; 127 76; 129 185; 
 130 20; 131 120; 132 17; 133 420; 134 148; 
 135 73; 136 6; 137 14; 139 6; 141 48; 
 142 98; 143 219; 144 64; 145 93; 150 11; 
 151 26; 153 14; 154 53; 155 78; 156 31; 
 157 110; 158 62; 159 98; 160 19; 161 26; 
 163 23; 165 45; 166 8; 167 54; 168 81; 
 169 104; 170 28; 171 73; 172 23; 173 40; 
 174 16; 175 23; 177 135; 178 20; 179 100; 
 180 98; 181 126; 182 132; 183 132; 184 26; 
 185 53; 186 9; 187 17; 189 23; 190 58; 
 191 36; 192 6; 193 106; 194 269; 195 194; 
 196 96; 197 50; 198 12; 199 26; 200 17; 
 201 20; 202 208; 203 68; 204 61; 205 117; 
 206 47; 207 367; 208 103; 209 76; 210 23; 
 211 50; 212 17; 213 26; 214 6; 217 86; 
 218 30; 219 48; 220 54; 221 28; 222 11; 
 223 16; 224 11; 225 16; 226 6; 227 26; 
 229 14; 231 30; 232 14; 233 51; 234 25; 
 235 23; 236 12; 237 12; 239 11; 240 5; 
 241 6; 242 14; 243 14; 244 9; 245 20; 
 246 8; 247 78; 248 22; 249 34; 251 5; 
 253 39; 254 8; 255 9; 256 11; 259 17; 
 260 6; 261 16; 267 12; 268 6; 269 23; 
 270 8; 271 19; 272 6; 273 26; 274 14; 
 275 22; 276 8; 277 11; 279 6; 281 12; 
 282 8; 283 126; 284 37; 285 16; 286 8; 
 287 12; 288 5; 289 14; 291 8; 295 5; 
 297 5; 298 6; 299 26; 301 23; 303 11; 
 309 5; 311 8; 312 6; 313 22; 314 44; 
 316 12; 319 16; 321 39; 322 8; 323 6; 
 324 9; 325 14; 326 48; 327 11; 328 5; 
 329 5; 331 12; 332 5; 333 9; 336 5; 
 337 45; 338 16; 340 8; 343 22; 351 31; 
 352 8; 353 28; 354 6; 358 5; 360 5; 
 363 6; 365 11; 366 42; 367 34; 368 12; 
 371 6; 373 5; 375 14; 376 8; 387 12; 
 389 58; 390 20; 391 5; 400 11; 401 39; 
 402 25; 403 1000; 404 331; 405 89; 406 14; 
 412 5; 415 23; 416 11; 417 22; 418 5; 
 427 16; 428 14; 429 8; 430 5; 439 6; 
 441 442; 442 168; 443 68; 444 17; 454 8; 
 455 26; 456 594; 457 226; 458 62; 459 14; 
 477 5; 504 5; 517 96; 518 45; 519 16; 
 531 207; 532 86; 533 36; 534 12; 535 6; 
 543 12; 544 6; 546 79; 547 31; 548 14; 
 561 5; 563 5; 

Name: M000005_A319001-101-xxx_NA_1052532,75_TRUE_MDN35_FAME_Quinic acid, 5-caffeoyl-, trans- (6TMS)
Synon: MST N: Quinic acid, 5-caffeoyl-, trans- (6TMS)
Synon: RI: 1052532,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A319001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A319001-101-xxx_
Synon: MST SEL MASS: 307|447|345|255|219
Synon: METB: M000005_EZ-_rare
Synon: METB N: (1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
Synon: METB N: 1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
Synon: METB N: 5-Caffeoylchinasäure
Synon: METB N: Caffeoyl quinic acid
Synon: METB N: Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1R,3R,4S,5R)-
Synon: METB N: Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1R,3R,4S,5R)-
Synon: METB N: Quinic acid, 5-caffeoyl-
Synon: METB N: Quinic acid, 5-caffeoyl-, E-
Synon: METB N: Quinic acid, 5-caffeoyl-, EZ-
Synon: METB N: Quinic acid, 5-caffeoyl-, trans-
Synon: METB N: trans-5-O-Caffeoyl-D-quinate
Synon: METB N: trans-5-O-caffeoyl-D-quinic acid
Synon: METB CAS: 342811-68-1
Synon: METB KEGG: C00852
Synon: METB MAPMAN: 5-Caffeoylquinate
Synon: METB InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1
Synon: METB InChIKey: CWVRJTMFETXNAD-NCZKRNLISA-N
Synon: METB CLASS: Conjugate (Phenylpropanoyl, Quinic)
Synon: METB: M000005_E-_preferred
Synon: METB N: (1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
Synon: METB N: 1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
Synon: METB N: 5-Caffeoylchinasäure
Synon: METB N: Caffeoyl quinic acid
Synon: METB N: Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1R,3R,4S,5R)-
Synon: METB N: Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1R,3R,4S,5R)-
Synon: METB N: Quinic acid, 5-caffeoyl-
Synon: METB N: Quinic acid, 5-caffeoyl-, E-
Synon: METB N: Quinic acid, 5-caffeoyl-, EZ-
Synon: METB N: Quinic acid, 5-caffeoyl-, trans-
Synon: METB N: trans-5-O-Caffeoyl-D-quinate
Synon: METB N: trans-5-O-caffeoyl-D-quinic acid
Synon: METB CAS: 906-33-2
Synon: METB KEGG: C00852
Synon: METB MAPMAN: 5-Caffeoylquinate
Synon: METB InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1
Synon: METB InChIKey: CWVRJTMFETXNAD-NXLLHMKUSA-N
Synon: METB CLASS: Conjugate (Phenylpropanoyl, Quinic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aa690cf2-1ec3-4e0a-99cf-dd24992eee9a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C34H66O9Si6
MW: 787,396
CAS#: NA
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2778
Num Peaks: 308
 70 41; 71 141; 72 62; 76 37; 77 40; 
 78 7; 79 19; 81 19; 82 11; 83 63; 
 84 13; 85 131; 86 9; 87 12; 88 16; 
 89 31; 90 6; 91 58; 92 11; 93 32; 
 94 9; 95 19; 96 11; 97 40; 98 6; 
 99 45; 100 5; 101 33; 102 15; 103 119; 
 104 15; 105 28; 106 6; 107 9; 109 12; 
 111 16; 113 35; 114 4; 115 55; 116 17; 
 117 70; 118 9; 119 27; 120 6; 121 12; 
 123 11; 125 10; 127 28; 128 10; 129 88; 
 130 13; 131 79; 132 13; 133 159; 134 24; 
 135 43; 136 8; 137 11; 139 13; 141 40; 
 142 14; 143 60; 144 11; 145 23; 146 8; 
 150 15; 151 59; 152 10; 153 11; 155 49; 
 156 19; 157 19; 158 6; 159 8; 160 9; 
 161 22; 162 7; 163 33; 164 8; 165 11; 
 166 13; 167 101; 168 18; 169 16; 171 6; 
 172 3; 173 10; 174 5; 175 24; 176 6; 
 177 13; 179 13; 180 5; 181 15; 182 11; 
 183 70; 184 11; 185 9; 186 4; 187 6; 
 188 4; 189 29; 190 18; 191 326; 192 70; 
 193 96; 194 15; 195 18; 201 10; 202 4; 
 203 19; 204 52; 205 24; 206 9; 207 37; 
 209 10; 213 4; 214 2; 215 17; 216 15; 
 217 87; 218 25; 219 418; 220 77; 221 42; 
 222 9; 223 21; 225 12; 226 5; 227 3; 
 228 2; 229 12; 230 21; 231 12; 232 6; 
 233 23; 234 6; 235 6; 236 9; 237 5; 
 239 156; 240 46; 241 25; 242 10; 243 11; 
 244 6; 245 7; 247 7; 248 4; 249 36; 
 250 9; 251 6; 252 3; 254 7; 255 410; 
 256 103; 257 78; 258 16; 259 10; 260 5; 
 261 6; 263 6; 264 3; 265 6; 267 31; 
 268 7; 269 6; 270 3; 271 4; 272 3; 
 273 6; 274 4; 275 4; 277 9; 278 5; 
 279 18; 280 13; 281 16; 282 5; 283 31; 
 284 10; 285 16; 286 5; 287 4; 288 2; 
 289 7; 290 4; 291 24; 292 49; 293 33; 
 294 11; 297 3; 299 5; 300 4; 301 3; 
 302 3; 303 4; 304 4; 305 23; 306 25; 
 307 1000; 308 283; 309 108; 310 23; 311 7; 
 312 4; 313 39; 314 16; 315 8; 316 3; 
 321 3; 322 3; 324 84; 325 25; 326 10; 
 329 25; 330 13; 331 16; 332 7; 333 7; 
 334 5; 335 2; 340 1; 341 2; 342 2; 
 343 4; 344 13; 345 457; 346 165; 347 85; 
 348 22; 349 6; 353 1; 354 2; 356 2; 
 357 33; 358 14; 359 9; 360 4; 363 1; 
 366 1; 367 1; 368 2; 370 1; 371 2; 
 372 5; 373 12; 374 7; 375 4; 376 2; 
 380 3; 381 39; 382 15; 383 7; 384 3; 
 389 2; 395 5; 396 14; 397 42; 398 17; 
 399 7; 400 3; 410 1; 415 1; 418 3; 
 419 31; 420 19; 421 10; 422 5; 423 2; 
 425 1; 431 1; 432 2; 433 1; 435 2; 
 436 1; 437 1; 438 2; 439 1; 440 2; 
 445 2; 446 7; 447 93; 448 46; 449 25; 
 450 8; 453 2; 461 1; 463 1; 467 1; 
 469 2; 470 2; 471 4; 472 3; 473 3; 
 474 2; 491 1; 494 2; 496 1; 506 1; 
 508 2; 523 1; 526 1; 534 1; 538 1; 
 540 1; 543 1; 557 1; 

Name: M000182_A319002-101-xxx_NA_1079629_TRUE_MDN35_FAME_Cholesterol (1TMS)
Synon: MST N: Cholesterol (1TMS)
Synon: RI: 1079629
Synon: RI MDN35 FAME: TRUE
Synon: MST: A319002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A319002-101-xxx_
Synon: MST SEL MASS: 458|368|353|329|129
Synon: METB: M000182_(3.beta.)-_preferred
Synon: METB N: 3beta-Hydroxy-5-cholestene
Synon: METB N: 5-Cholesten-3beta-ol
Synon: METB N: cholest-5-en-3beta-ol
Synon: METB N: Cholest-5-en-3-ol, (3-beta)-
Synon: METB N: Cholesterin
Synon: METB N: cholesterol
Synon: METB N: Cholesterol
Synon: METB CAS: 57-88-5
Synon: METB KEGG: C00187
Synon: METB MAPMAN: Cholesterol
Synon: METB InChI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Synon: METB InChIKey: HVYWMOMLDIMFJA-DPAQBDIFSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/31e76c55-8a83-454b-9e85-bd4773ec456c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C30H54OSi
MW: 458,836
CAS#: 1856-05-9
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2779
Num Peaks: 183
 70 45; 71 251; 76 49; 77 115; 79 274; 
 81 403; 82 39; 83 166; 84 15; 85 53; 
 86 5; 89 29; 91 309; 92 60; 93 279; 
 94 57; 95 435; 96 38; 97 104; 98 9; 
 99 22; 101 41; 102 6; 103 39; 105 339; 
 106 75; 107 319; 108 62; 109 216; 110 28; 
 111 74; 112 7; 113 18; 115 59; 116 33; 
 117 127; 118 43; 119 315; 120 147; 121 303; 
 122 44; 123 90; 124 10; 125 31; 127 26; 
 129 1000; 130 157; 131 199; 132 62; 133 191; 
 134 49; 135 143; 136 22; 137 42; 138 6; 
 139 12; 141 24; 143 154; 144 49; 145 286; 
 146 74; 150 13; 151 32; 152 7; 153 13; 
 155 66; 156 18; 157 71; 158 34; 159 192; 
 160 124; 161 150; 162 35; 163 109; 164 15; 
 165 29; 166 6; 167 10; 168 10; 169 30; 
 170 9; 171 47; 172 17; 173 87; 174 33; 
 175 63; 177 40; 178 7; 179 22; 181 22; 
 182 14; 183 16; 185 43; 186 14; 187 33; 
 188 10; 189 44; 191 25; 193 26; 194 8; 
 195 13; 196 18; 197 22; 199 46; 200 17; 
 201 40; 202 7; 203 65; 204 10; 205 23; 
 206 15; 207 28; 213 93; 214 26; 215 39; 
 216 10; 217 54; 218 9; 219 43; 220 9; 
 221 9; 227 21; 228 17; 229 24; 230 5; 
 231 13; 233 40; 234 7; 235 6; 239 6; 
 241 16; 242 5; 243 6; 245 23; 246 16; 
 247 102; 248 22; 250 4; 255 121; 256 23; 
 257 7; 259 23; 260 16; 261 8; 271 4; 
 273 14; 274 15; 275 35; 276 7; 283 9; 
 284 3; 287 5; 291 3; 297 4; 299 5; 
 300 4; 301 23; 302 6; 303 4; 311 7; 
 314 5; 325 4; 326 18; 327 22; 328 84; 
 329 373; 330 89; 331 11; 339 7; 340 16; 
 345 5; 353 160; 354 51; 367 8; 368 312; 
 369 93; 370 13; 443 48; 444 17; 445 5; 
 458 129; 459 49; 460 14; 

Name: M000000_A319003-101-xxx_NA_1069631,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1069631,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A319003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A319003-101-xxx_
Synon: MST SEL MASS: 441|456|343|366|327
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/61da19ac-bd29-4f50-ab89-a838f4755c35.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2780
Num Peaks: 110
 70 73; 76 32; 77 93; 79 235; 81 362; 
 82 83; 83 129; 91 261; 92 51; 93 248; 
 94 31; 95 415; 97 69; 101 30; 105 312; 
 106 62; 107 362; 108 52; 109 304; 111 113; 
 115 56; 117 124; 119 395; 120 154; 121 290; 
 122 40; 123 148; 129 1000; 130 153; 131 193; 
 132 73; 133 241; 134 51; 135 168; 137 81; 
 143 177; 144 68; 145 254; 146 41; 151 28; 
 155 54; 157 149; 158 111; 159 251; 160 93; 
 161 166; 162 33; 163 92; 164 29; 169 44; 
 171 94; 172 32; 173 127; 175 92; 177 54; 
 179 32; 183 41; 185 69; 187 61; 188 20; 
 189 71; 197 48; 199 85; 200 40; 203 70; 
 211 77; 213 156; 214 33; 215 61; 216 18; 
 217 33; 218 19; 225 33; 227 39; 228 44; 
 229 36; 231 35; 239 49; 240 20; 241 30; 
 243 61; 245 106; 246 30; 253 388; 254 95; 
 255 83; 257 22; 271 24; 281 78; 282 75; 
 294 14; 311 22; 327 259; 328 53; 342 74; 
 343 445; 344 124; 345 33; 351 229; 352 55; 
 366 165; 367 42; 371 36; 372 124; 373 37; 
 441 158; 442 50; 456 126; 457 56; 458 16; 

Name: M000526_A319004-101-xxx_NA_1068307,88_TRUE_MDN35_FAME_Quercetin (5TMS)
Synon: MST N: Quercetin (5TMS)
Synon: RI: 1068307,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A319004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A319004-101-xxx_
Synon: MST SEL MASS: 559|575|487|415|193
Synon: METB: M000526_NA_preferred
Synon: METB N: 2-(3,4- Dihydroxy- Phenyl)-3,5,7- Trihydroxy-chromen-4-one
Synon: METB N: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
Synon: METB N: 3 3' 4' 5 7-pentahydroxyflavone
Synon: METB N: 3,3',4',5,7-Pentahydroxyflavone
Synon: METB N: 3,5,7,3',4'-PENTAHYDROXYFLAVONE
Synon: METB N: Flavone, 3,5,7,3',4'-pentahydroxy-
Synon: METB N: quercetin
Synon: METB N: Quercetin
Synon: METB CAS: 117-39-5
Synon: METB KEGG: C00389
Synon: METB InChI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
Synon: METB InChIKey: REFJWTPEDVJJIY-UHFFFAOYSA-N
Synon: METB CLASS: Flavonoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/996782d2-2ff2-4a57-aa83-ec294d8c1a81.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C30H50O7Si5
MW: 663,142
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2781
Num Peaks: 114
 70 58; 72 237; 76 99; 77 327; 83 99; 
 91 60; 99 95; 103 90; 105 87; 115 94; 
 117 67; 119 74; 131 145; 133 414; 134 63; 
 135 111; 137 138; 151 44; 163 85; 165 204; 
 177 66; 178 53; 179 107; 189 70; 191 129; 
 192 40; 193 376; 194 61; 195 53; 203 56; 
 205 45; 207 166; 209 47; 223 45; 237 43; 
 249 37; 251 46; 253 57; 265 41; 269 24; 
 279 41; 281 74; 283 31; 295 47; 323 36; 
 324 37; 325 36; 341 47; 343 19; 353 31; 
 355 35; 357 29; 367 34; 369 39; 383 45; 
 385 51; 393 47; 394 28; 395 31; 397 37; 
 399 33; 411 32; 412 34; 413 41; 414 37; 
 415 158; 416 51; 427 30; 429 45; 430 24; 
 455 34; 456 33; 457 62; 458 42; 469 36; 
 470 33; 471 46; 473 28; 483 31; 484 42; 
 485 73; 486 77; 487 249; 488 121; 489 56; 
 499 29; 500 28; 501 34; 503 42; 529 59; 
 530 37; 531 31; 543 33; 545 33; 546 44; 
 547 31; 556 44; 557 170; 558 295; 559 1000; 
 560 572; 561 315; 562 123; 563 39; 571 31; 
 572 42; 573 95; 574 78; 575 169; 576 104; 
 577 69; 578 39; 589 32; 590 23; 

Name: M001191_A319005-101-xxx_NA_1123542,25_TRUE_MDN35_FAME_Guanosine-3',5'-cyclic-monophosphate (4TMS)
Synon: MST N: Guanosine-3',5'-cyclic-monophosphate (4TMS)
Synon: RI: 1123542,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A319005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A319005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001191_NA_correct
Synon: METB N: 3',5'-cyclic GMP
Synon: METB N: cGMP
Synon: METB N: Cyclic GMP
Synon: METB N: guanosine 3',5'-(hydrogen phosphate)
Synon: METB N: Guanosine 3',5'-cyclic monophosphate
Synon: METB N: Guanosine 3',5'-cyclic phosphate
Synon: METB N: Guanosine cyclic monophosphate
Synon: METB N: Guanosine-3',5'-cyclic-monophosphate
Synon: METB KEGG: C00942
Synon: METB InChI: InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
Synon: METB InChIKey: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c0135c3e-e4ff-491e-816c-22d65f206c66.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H44N5O7PSi4
MW: 633,931
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2782
Num Peaks: 411
 70 89; 71 92; 72 186; 76 90; 77 264; 
 78 32; 79 77; 80 26; 81 167; 82 23; 
 83 32; 84 166; 85 107; 86 65; 87 42; 
 88 14; 89 80; 90 10; 91 38; 92 26; 
 93 31; 94 27; 95 42; 96 26; 97 231; 
 98 64; 99 333; 100 169; 101 163; 102 60; 
 103 98; 104 17; 105 40; 106 23; 107 71; 
 108 17; 109 61; 110 53; 111 114; 112 38; 
 113 56; 114 18; 115 73; 116 64; 117 87; 
 118 34; 119 59; 120 19; 121 106; 122 39; 
 123 66; 124 31; 125 105; 126 48; 127 65; 
 128 28; 129 148; 130 60; 131 189; 132 88; 
 133 436; 134 112; 135 139; 136 35; 137 189; 
 138 81; 139 56; 140 181; 141 89; 142 116; 
 143 148; 144 39; 145 30; 146 164; 150 22; 
 151 46; 152 33; 153 111; 154 28; 155 198; 
 156 35; 157 69; 158 140; 159 40; 160 48; 
 161 12; 162 27; 163 27; 164 23; 165 80; 
 166 196; 167 62; 168 41; 169 577; 170 96; 
 171 210; 172 49; 173 59; 174 22; 175 12; 
 176 30; 177 26; 178 18; 179 54; 180 49; 
 181 122; 182 48; 183 66; 184 24; 185 14; 
 186 8; 187 27; 188 91; 189 26; 190 84; 
 191 38; 192 37; 193 64; 194 31; 195 89; 
 196 29; 197 48; 198 36; 199 13; 200 6; 
 201 3; 202 7; 203 7; 204 18; 205 51; 
 206 67; 207 74; 208 119; 209 44; 210 25; 
 211 787; 212 143; 213 91; 214 13; 215 7; 
 216 6; 217 8; 218 18; 219 13; 220 184; 
 221 62; 222 57; 223 61; 224 33; 225 154; 
 226 32; 227 114; 228 23; 229 14; 230 8; 
 231 8; 232 21; 233 18; 234 55; 235 22; 
 236 29; 237 27; 238 35; 239 17; 240 9; 
 241 10; 242 4; 243 124; 244 28; 245 16; 
 246 10; 247 8; 248 18; 249 29; 250 21; 
 251 23; 252 13; 253 21; 254 7; 255 5; 
 256 3; 257 3; 258 14; 259 7; 260 15; 
 261 6; 262 28; 263 17; 264 208; 265 67; 
 266 35; 267 15; 268 7; 269 6; 270 6; 
 271 4; 272 7; 273 8; 274 13; 275 6; 
 276 14; 277 17; 278 76; 279 67; 280 1000; 
 281 369; 282 144; 283 38; 284 11; 285 18; 
 286 17; 287 9; 288 7; 289 5; 290 8; 
 291 7; 292 17; 293 13; 294 82; 295 211; 
 296 274; 297 94; 298 38; 299 100; 300 33; 
 301 40; 302 72; 303 16; 304 13; 305 6; 
 306 16; 307 9; 308 76; 309 45; 310 108; 
 311 28; 312 12; 313 4; 314 5; 315 25; 
 316 12; 317 9; 318 11; 319 11; 320 15; 
 321 32; 322 22; 323 36; 324 854; 325 234; 
 326 92; 327 19; 328 5; 329 1; 330 4; 
 331 2; 332 5; 333 5; 334 9; 335 4; 
 336 6; 337 4; 338 4; 339 9; 340 2; 
 341 1; 342 3; 343 2; 344 6; 345 4; 
 346 11; 347 5; 348 8; 349 4; 350 12; 
 351 5; 352 19; 353 8; 354 5; 356 1; 
 357 1; 358 6; 359 2; 360 7; 361 3; 
 362 6; 363 4; 364 4; 365 2; 366 10; 
 367 9; 368 14; 369 6; 370 3; 371 1; 
 372 3; 373 3; 374 14; 375 6; 376 16; 
 377 6; 378 16; 379 6; 380 5; 381 3; 
 382 15; 383 18; 384 8; 385 3; 386 1; 
 387 1; 388 1; 389 2; 390 13; 391 33; 
 392 24; 393 11; 394 25; 395 17; 396 10; 
 397 7; 398 3; 399 1; 404 1; 406 1; 
 407 1; 408 2; 409 8; 410 55; 411 28; 
 412 12; 413 4; 414 2; 415 1; 416 3; 
 417 1; 418 2; 419 1; 420 2; 421 1; 
 422 3; 423 2; 424 18; 425 177; 426 77; 
 427 35; 428 10; 429 3; 430 1; 431 1; 
 432 7; 433 3; 434 3; 435 2; 436 1; 
 439 0; 445 0; 446 1; 447 2; 448 10; 
 449 4; 450 4; 451 1; 452 1; 458 0; 
 460 0; 461 0; 462 2; 463 7; 464 7; 
 465 6; 466 24; 467 12; 468 5; 469 1; 
 470 1; 471 0; 472 0; 480 0; 481 0; 
 482 0; 484 0; 485 0; 487 0; 488 0; 
 500 1; 502 1; 503 0; 504 1; 505 0; 
 512 0; 518 0; 522 0; 523 0; 525 0; 
 528 1; 529 1; 530 5; 531 2; 532 1; 
 537 0; 542 1; 543 5; 544 5; 545 3; 
 546 2; 547 1; 558 0; 562 0; 567 0; 
 577 0; 

Name: M001150_A319007-101-xxx_NA_1087299_TRUE_MDN35_FAME_Progesterone, 11alpha-hydroxy- (2MEOX) (1TMS) MP
Synon: MST N: Progesterone, 11alpha-hydroxy- (2MEOX) (1TMS) MP
Synon: RI: 1087299
Synon: RI MDN35 FAME: TRUE
Synon: MST: A319007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A319007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001150_NA_correct
Synon: METB N: (11alpha)-11-hydroxypregn-4-ene-3,20-dione
Synon: METB N: 11alpha-hydroxypregn-4-ene-3,20-dione
Synon: METB N: 11alpha-hydroxyprogesterone
Synon: METB N: 4-pregnen-11alpha-ol-3,20-dione
Synon: METB N: Progesterone, 11alpha-hydroxy-
Synon: METB KEGG: C03747
Synon: METB InChI: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1
Synon: METB InChIKey: BFZHCUBIASXHPK-QJSKAATBSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/54928216-75ce-40fe-add4-4fee34ea163c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H44N2O3Si
MW: 460,726
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2783
Num Peaks: 354
 70 550; 71 78; 72 91; 76 81; 77 521; 
 78 124; 79 736; 80 239; 81 359; 82 289; 
 83 93; 84 192; 85 67; 86 29; 87 224; 
 88 25; 89 175; 90 44; 91 1000; 92 210; 
 93 493; 94 248; 95 213; 96 125; 97 44; 
 98 58; 99 37; 100 948; 101 108; 102 45; 
 103 252; 104 186; 105 562; 106 274; 107 306; 
 108 228; 109 107; 110 90; 111 38; 112 84; 
 113 78; 114 87; 115 238; 116 158; 117 406; 
 118 276; 119 338; 120 671; 121 248; 122 247; 
 123 92; 124 63; 125 70; 126 66; 127 80; 
 128 184; 129 345; 130 229; 131 343; 132 249; 
 133 215; 134 250; 135 130; 136 132; 137 133; 
 138 109; 139 120; 140 43; 141 105; 142 106; 
 143 305; 144 233; 145 278; 146 262; 150 125; 
 151 172; 152 757; 153 267; 154 88; 155 125; 
 156 135; 157 142; 158 191; 159 150; 160 156; 
 161 111; 162 81; 163 42; 164 50; 165 86; 
 166 83; 167 85; 168 74; 169 107; 170 171; 
 171 103; 172 204; 173 84; 174 76; 175 39; 
 176 89; 177 46; 178 65; 179 55; 180 52; 
 181 80; 182 72; 183 68; 184 90; 185 70; 
 186 96; 187 58; 188 91; 189 51; 190 62; 
 191 67; 192 199; 193 110; 194 62; 195 77; 
 196 67; 197 49; 198 53; 199 32; 200 34; 
 201 23; 202 42; 203 27; 204 47; 205 34; 
 206 43; 207 99; 208 72; 209 71; 210 66; 
 211 45; 212 36; 213 18; 214 16; 215 13; 
 216 18; 217 21; 218 50; 219 55; 220 49; 
 221 57; 222 50; 223 50; 224 70; 225 44; 
 226 45; 227 17; 228 19; 229 10; 230 20; 
 231 16; 232 29; 233 31; 234 59; 235 40; 
 236 41; 237 29; 238 82; 239 46; 240 56; 
 241 17; 242 14; 243 8; 244 11; 245 15; 
 246 18; 247 22; 248 21; 249 25; 250 56; 
 251 49; 252 71; 253 26; 254 13; 255 8; 
 256 95; 257 25; 258 14; 259 14; 260 21; 
 261 16; 262 22; 263 17; 264 28; 265 23; 
 266 87; 267 59; 268 26; 269 14; 270 15; 
 271 22; 272 9; 273 6; 274 9; 275 12; 
 276 22; 277 14; 278 11; 279 16; 280 12; 
 281 13; 282 57; 283 20; 284 17; 285 7; 
 286 4; 287 3; 288 3; 289 3; 290 28; 
 291 26; 292 36; 293 45; 294 26; 295 10; 
 296 10; 297 9; 298 20; 299 10; 300 5; 
 301 2; 302 2; 303 2; 304 1; 305 3; 
 306 6; 307 87; 308 66; 309 36; 310 13; 
 311 14; 312 10; 313 9; 314 6; 315 3; 
 316 3; 317 2; 318 1; 319 1; 320 3; 
 321 2; 322 8; 323 16; 324 20; 325 14; 
 326 7; 327 7; 328 5; 329 6; 330 8; 
 331 4; 332 2; 333 1; 334 1; 335 0; 
 336 0; 337 3; 338 13; 339 268; 340 112; 
 341 32; 342 14; 343 6; 344 3; 345 1; 
 346 1; 347 1; 348 1; 349 1; 352 1; 
 353 1; 354 2; 355 81; 356 34; 357 10; 
 358 5; 359 2; 360 2; 361 14; 362 5; 
 363 2; 364 1; 365 1; 366 1; 367 0; 
 368 1; 369 4; 370 84; 371 35; 372 8; 
 373 2; 374 5; 375 2; 376 1; 378 0; 
 379 1; 380 1; 381 1; 382 2; 383 4; 
 384 3; 385 1; 386 1; 387 2; 388 1; 
 389 0; 393 0; 395 1; 396 1; 397 3; 
 398 4; 399 6; 400 3; 401 3; 402 1; 
 403 0; 408 0; 411 0; 412 1; 413 4; 
 414 3; 415 4; 416 1; 417 1; 418 0; 
 419 0; 424 0; 425 0; 427 1; 428 10; 
 429 91; 430 68; 431 25; 432 6; 433 1; 
 437 0; 439 0; 443 0; 445 4; 446 2; 
 447 1; 448 0; 451 0; 459 9; 460 110; 
 461 67; 462 22; 463 5; 486 0; 

Name: M000000_A319008-101-xxx_NA_1072855_PRED_MDN35_FAME_D327500
Synon: MST N: D327500
Synon: RI: 1072855
Synon: RI MDN35 FAME: PRED
Synon: MST: A319008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A319008-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ab6c6eac-2ec8-454f-9641-ce19ecd28e4a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2784
Num Peaks: 104
 90 6; 96 52; 104 20; 117 45; 119 32; 
 131 15; 135 27; 143 192; 144 37; 145 86; 
 159 8; 161 8; 171 33; 172 10; 175 29; 
 177 11; 185 17; 187 25; 191 62; 194 3; 
 199 27; 207 74; 208 7; 214 28; 216 16; 
 217 75; 218 34; 219 106; 220 18; 221 45; 
 222 21; 229 16; 230 18; 231 18; 235 23; 
 236 23; 237 30; 245 33; 248 18; 249 1000; 
 250 151; 251 59; 256 6; 257 9; 261 16; 
 266 26; 273 15; 277 11; 278 21; 279 17; 
 291 13; 292 79; 293 29; 294 29; 303 19; 
 304 24; 305 48; 310 5; 316 20; 323 34; 
 325 20; 326 23; 332 11; 333 228; 334 53; 
 336 11; 337 11; 338 33; 339 37; 356 6; 
 359 23; 372 24; 379 23; 382 4; 386 9; 
 388 31; 406 21; 408 6; 411 16; 413 8; 
 420 23; 427 14; 443 7; 447 21; 453 18; 
 454 10; 458 18; 485 19; 494 13; 496 23; 
 518 21; 528 15; 531 10; 542 29; 562 23; 
 565 20; 566 8; 571 21; 575 27; 576 23; 
 578 21; 585 26; 586 5; 587 22; 

Name: M000567_A320001-101-xxx_NA_1074008,75_PRED_MDN35_FAME_Dotriacontane, n-
Synon: MST N: Dotriacontane, n-
Synon: RI: 1074008,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A320001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A320001-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|450
Synon: METB: M000567_n-_preferred
Synon: METB N: 1-Decanol
Synon: METB N: 2,2-Dichloropropionic acid
Synon: METB N: bicetyl
Synon: METB N: CH3-[CH2]30-CH3
Synon: METB N: Cyclohexanone-2,4-DNPH
Synon: METB N: Dalapon
Synon: METB N: dotriacontane
Synon: METB N: Dotriacontane
Synon: METB N: Dotriacontane, n-
Synon: METB N: n-Decyl alcohol
Synon: METB N: n-dotriacontane
Synon: METB CAS: 544-85-4
Synon: METB InChI: InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
Synon: METB InChIKey: QHMGJGNTMQDRQA-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b8926297-132a-4b5d-b9c2-294f3f006246.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C32H66
MW: 450,868
CAS#: 544-85-4
Comment: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2785
Num Peaks: 135
 70 160; 71 1000; 72 58; 77 3; 78 11; 
 79 8; 80 3; 81 34; 82 70; 83 232; 
 84 91; 85 734; 86 47; 87 2; 91 1; 
 93 1; 94 1; 95 15; 96 46; 97 202; 
 98 65; 99 291; 100 22; 101 1; 103 1; 
 105 1; 109 5; 110 22; 111 111; 112 50; 
 113 192; 114 17; 115 1; 119 1; 122 1; 
 123 4; 124 17; 125 58; 126 39; 127 131; 
 128 12; 129 1; 137 2; 138 11; 139 27; 
 140 30; 141 94; 142 10; 143 1; 151 1; 
 152 7; 153 15; 154 25; 155 69; 156 8; 
 157 1; 166 5; 167 9; 168 20; 169 54; 
 170 7; 180 4; 181 6; 182 16; 183 42; 
 184 6; 194 3; 195 7; 196 13; 197 38; 
 198 5; 208 2; 209 3; 210 11; 211 27; 
 212 4; 222 2; 223 2; 224 9; 225 23; 
 226 4; 236 1; 237 1; 238 7; 239 20; 
 240 3; 250 1; 251 1; 252 6; 253 18; 
 254 3; 264 1; 265 1; 266 5; 267 12; 
 268 3; 278 1; 279 1; 280 5; 281 10; 
 282 2; 292 1; 294 4; 295 9; 296 2; 
 308 3; 309 8; 310 2; 315 3; 322 3; 
 323 7; 324 2; 336 3; 337 6; 338 2; 
 350 2; 351 5; 352 2; 364 2; 365 5; 
 366 2; 378 2; 379 5; 380 2; 392 2; 
 393 5; 394 2; 406 1; 407 3; 408 1; 
 420 1; 421 2; 422 1; 450 5; 451 3; 

Name: M000197_A320002-101-xxx_NA_1075360,12_PRED_MDN35_FAME_Ubidihydroquinone Q4 (2TMS)
Synon: MST N: Ubidihydroquinone Q4 (2TMS)
Synon: RI: 1075360,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A320002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A320002-101-xxx_
Synon: MST SEL MASS: 600|341|328|311|275
Synon: METB: M000197_(2E,6E,10E)-_preferred
Synon: METB N: 2,3-dimethoxy-5-methyl-6-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)cyclohexa-2,5-diene-1,4-dione
Synon: METB N: Coenzym Q4
Synon: METB N: Ubidihydroquinone Q4
Synon: METB MAPMAN: Ubiquinone-20
Synon: METB InChI: InChI=1S/C29H42O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(32-7)29(33-8)27(25)31/h12,14,16,18H,9-11,13,15,17,19H2,1-8H3/b21-14+,22-16+,23-18+
Synon: METB InChIKey: XGCJRRDNIMSYNC-INVBOZNNSA-N
Synon: METB CLASS: Terpenoid (Quinone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/756d0a0d-11aa-4d0f-ab0a-9b5059b2cb44.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C35H60O4Si2
MW: 601,021
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2786
Num Peaks: 234
 70 390; 72 113; 76 30; 77 143; 78 30; 
 79 234; 80 100; 81 818; 82 108; 83 234; 
 84 35; 86 95; 87 35; 88 4; 89 364; 
 90 22; 91 208; 92 30; 93 377; 94 52; 
 95 303; 96 9; 97 43; 98 26; 100 26; 
 101 4; 102 13; 103 30; 105 117; 107 260; 
 108 35; 109 234; 110 22; 111 13; 114 4; 
 115 43; 116 26; 117 69; 118 13; 119 117; 
 120 13; 121 117; 122 13; 123 78; 128 17; 
 129 17; 130 4; 131 74; 132 4; 133 117; 
 134 22; 135 134; 136 30; 137 52; 142 4; 
 143 26; 145 39; 151 17; 157 26; 158 9; 
 159 69; 161 39; 163 22; 165 4; 171 30; 
 173 65; 174 4; 175 26; 177 22; 179 17; 
 180 9; 181 4; 185 22; 187 69; 188 17; 
 189 17; 191 22; 193 74; 194 4; 195 13; 
 199 17; 200 4; 201 43; 202 4; 203 39; 
 204 9; 205 22; 206 4; 207 91; 208 9; 
 209 39; 210 4; 215 9; 216 9; 217 82; 
 218 17; 219 22; 220 4; 221 17; 222 13; 
 223 26; 226 9; 227 9; 229 9; 230 17; 
 231 78; 232 35; 233 30; 234 9; 235 17; 
 237 30; 238 4; 239 4; 240 4; 243 9; 
 244 35; 245 95; 246 35; 247 78; 248 30; 
 249 26; 251 30; 252 9; 253 4; 255 4; 
 256 4; 257 9; 258 4; 259 56; 260 48; 
 261 74; 262 35; 263 74; 264 17; 265 30; 
 266 22; 267 26; 268 104; 269 61; 270 9; 
 273 9; 274 22; 275 113; 276 39; 277 87; 
 278 22; 279 26; 280 48; 281 117; 282 61; 
 283 39; 284 26; 287 4; 288 4; 289 35; 
 290 17; 291 65; 292 30; 293 30; 294 35; 
 295 30; 296 74; 297 43; 298 117; 299 48; 
 300 17; 301 4; 302 4; 303 17; 304 39; 
 305 48; 306 35; 307 186; 308 43; 309 22; 
 310 30; 311 273; 312 87; 313 52; 314 9; 
 315 13; 317 22; 318 78; 319 82; 320 39; 
 321 43; 322 22; 323 4; 324 13; 325 26; 
 326 35; 327 43; 328 398; 329 117; 330 52; 
 331 17; 332 9; 333 48; 334 61; 335 56; 
 336 26; 337 9; 340 35; 341 1000; 342 351; 
 343 139; 344 35; 345 4; 347 9; 348 39; 
 349 48; 350 26; 351 13; 355 17; 361 4; 
 362 4; 363 4; 364 30; 365 26; 366 13; 
 374 4; 377 13; 378 17; 379 30; 380 17; 
 381 17; 391 4; 395 9; 408 9; 475 4; 
 526 4; 598 4; 599 43; 600 199; 

Name: M001151_A320003-101-xxx_NA_1069956,25_TRUE_MDN35_FAME_Myricetin (6TMS)
Synon: MST N: Myricetin (6TMS)
Synon: RI: 1069956,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A320003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A320003-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001151_NA_correct
Synon: METB N: (3,3´,4´,5,5´,7-Hexahydroxyflavone
Synon: METB N: 3 3' 4' 5 5' 7-hexahydroxyflavone
Synon: METB N: 3,3&#8242;,4&#8242;,5,5&#8242;,7-Hexahydroxyflavone
Synon: METB N: 3,3',4',5,5',7-Hexahydroxyflavone
Synon: METB N: 3,5,7,3',4',5'-Hexahydroxyflavone
Synon: METB N: 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
Synon: METB N: Cannabiscetin
Synon: METB N: myricetin
Synon: METB N: Myricetin
Synon: METB N: Myricetol
Synon: METB CAS: 529-44-2
Synon: METB KEGG: C10107
Synon: METB InChI: InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
Synon: METB InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/775c0401-bf65-4162-b86b-1b7d5e710116.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C33H58O8Si6
MW: 751,323
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2787
Num Peaks: 510
 70 79; 71 96; 72 369; 76 173; 77 452; 
 79 50; 82 13; 83 110; 84 27; 85 90; 
 86 30; 87 87; 88 22; 89 75; 90 22; 
 91 125; 92 28; 93 54; 94 7; 95 25; 
 97 34; 99 127; 101 42; 102 24; 103 192; 
 104 35; 105 174; 106 20; 107 37; 108 15; 
 109 36; 110 18; 111 31; 112 7; 113 36; 
 114 12; 115 215; 116 34; 117 133; 118 29; 
 119 192; 120 32; 121 52; 122 18; 123 30; 
 124 10; 125 14; 126 17; 127 30; 128 58; 
 129 89; 130 10; 131 416; 132 67; 133 1000; 
 134 131; 135 194; 136 24; 137 37; 138 13; 
 139 38; 141 63; 142 16; 143 70; 144 12; 
 145 88; 146 22; 150 55; 151 79; 152 62; 
 153 55; 154 16; 155 56; 156 9; 157 57; 
 158 9; 159 43; 160 16; 161 51; 162 26; 
 163 103; 164 43; 165 158; 166 37; 167 60; 
 168 15; 169 39; 170 14; 171 42; 172 8; 
 173 29; 175 42; 176 55; 177 143; 178 96; 
 179 428; 180 82; 181 92; 182 21; 183 48; 
 184 21; 185 24; 186 7; 187 23; 188 15; 
 189 181; 190 67; 191 347; 192 91; 193 469; 
 194 94; 195 126; 196 22; 197 43; 198 11; 
 199 20; 200 19; 201 33; 202 91; 203 95; 
 204 29; 205 103; 206 40; 207 458; 208 112; 
 209 120; 210 40; 211 32; 212 10; 213 35; 
 214 16; 215 66; 216 32; 217 59; 218 23; 
 219 81; 220 27; 221 109; 222 33; 223 93; 
 224 40; 225 50; 226 20; 227 30; 228 20; 
 229 34; 230 16; 231 40; 232 19; 233 57; 
 234 21; 235 68; 236 39; 237 97; 238 45; 
 239 58; 240 22; 241 35; 242 16; 243 25; 
 244 12; 245 24; 246 15; 247 48; 248 18; 
 249 111; 250 37; 251 174; 252 56; 253 138; 
 254 42; 255 44; 256 11; 257 28; 258 13; 
 259 25; 260 19; 261 31; 262 16; 263 43; 
 264 21; 265 102; 266 48; 267 83; 268 29; 
 269 41; 271 23; 272 15; 273 29; 274 11; 
 275 34; 276 16; 277 50; 278 16; 279 78; 
 280 33; 281 157; 282 47; 283 61; 284 13; 
 285 26; 286 12; 287 23; 288 17; 289 23; 
 290 24; 291 63; 292 30; 293 60; 294 29; 
 295 110; 296 31; 297 68; 298 27; 299 32; 
 300 11; 301 22; 302 15; 303 35; 304 18; 
 305 45; 306 27; 307 74; 308 32; 309 58; 
 310 13; 311 40; 312 20; 313 27; 314 16; 
 315 30; 316 213; 317 116; 318 24; 319 35; 
 320 21; 321 69; 322 25; 323 72; 324 41; 
 325 48; 326 29; 327 49; 328 29; 329 18; 
 330 12; 331 31; 332 12; 333 19; 334 11; 
 335 33; 336 26; 337 62; 338 33; 339 51; 
 340 31; 341 53; 342 27; 343 21; 344 11; 
 345 10; 346 8; 347 26; 348 16; 349 30; 
 350 21; 351 40; 352 27; 353 73; 354 44; 
 355 58; 356 25; 357 51; 358 11; 359 18; 
 360 8; 361 17; 362 13; 363 26; 364 17; 
 365 40; 366 30; 367 58; 368 96; 369 134; 
 370 53; 371 36; 372 11; 373 24; 374 17; 
 375 73; 376 44; 377 31; 378 36; 379 70; 
 380 27; 381 64; 382 38; 383 52; 384 28; 
 385 38; 386 25; 387 16; 388 10; 389 13; 
 390 8; 391 12; 392 25; 393 142; 394 69; 
 395 73; 396 48; 397 57; 398 36; 399 60; 
 400 22; 401 34; 402 14; 403 7; 404 10; 
 405 16; 406 18; 407 29; 408 24; 409 33; 
 410 31; 411 52; 412 32; 413 49; 414 36; 
 415 42; 416 15; 417 14; 418 3; 419 17; 
 420 8; 421 12; 422 12; 423 28; 424 17; 
 425 34; 426 36; 427 40; 428 39; 429 52; 
 430 37; 431 43; 432 11; 433 8; 434 11; 
 435 8; 436 16; 437 15; 438 20; 439 27; 
 440 21; 441 45; 442 35; 443 43; 444 26; 
 445 31; 446 16; 447 11; 448 13; 449 5; 
 450 6; 451 7; 452 10; 453 26; 454 26; 
 455 55; 456 46; 457 59; 458 41; 459 35; 
 460 12; 461 11; 462 3; 463 1; 465 11; 
 466 16; 467 22; 468 25; 469 52; 470 45; 
 471 78; 472 57; 473 68; 474 37; 475 27; 
 476 9; 477 3; 478 8; 479 9; 480 9; 
 481 24; 482 24; 483 44; 484 50; 485 70; 
 486 47; 487 78; 488 55; 489 36; 490 20; 
 491 2; 492 3; 493 6; 494 4; 495 9; 
 496 14; 497 29; 498 42; 499 64; 500 60; 
 501 91; 502 82; 503 188; 504 111; 505 89; 
 506 34; 507 18; 508 6; 509 11; 510 5; 
 511 12; 512 18; 513 23; 514 31; 515 38; 
 516 50; 517 51; 518 25; 519 25; 520 7; 
 521 4; 522 6; 523 9; 524 13; 525 13; 
 526 14; 527 29; 528 38; 529 46; 530 40; 
 531 47; 532 24; 533 18; 534 14; 535 9; 
 537 4; 538 2; 539 4; 540 19; 541 35; 
 542 38; 543 63; 544 61; 545 93; 546 91; 
 547 59; 548 37; 549 18; 550 10; 551 4; 
 552 4; 553 17; 554 8; 555 32; 556 50; 
 557 118; 558 119; 559 135; 560 88; 561 60; 
 562 40; 563 26; 564 7; 566 2; 567 5; 
 568 8; 569 25; 570 33; 571 89; 572 110; 
 573 164; 574 192; 575 364; 576 288; 577 222; 
 578 155; 579 76; 580 33; 581 16; 582 6; 
 583 2; 584 2; 585 11; 586 14; 587 36; 
 588 31; 589 46; 590 43; 591 35; 592 31; 
 593 13; 594 10; 597 2; 598 5; 600 5; 

Name: M000000_A321001-101-xxx_NA_1075133,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1075133,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A321001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A321001-101-xxx_
Synon: MST SEL MASS: 282|354|289|378|193
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dee293b5-4641-4ff8-909e-cb2dc811c4f5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2788
Num Peaks: 159
 76 13; 77 21; 78 21; 81 77; 82 6; 
 83 30; 89 53; 91 34; 92 6; 94 6; 
 95 6; 97 17; 99 19; 101 38; 103 491; 
 104 47; 105 39; 106 17; 107 9; 109 28; 
 111 21; 113 39; 115 21; 117 190; 118 23; 
 119 24; 121 24; 122 6; 125 8; 127 19; 
 129 361; 130 45; 131 70; 133 165; 134 26; 
 135 15; 136 9; 137 9; 140 8; 143 66; 
 144 11; 145 55; 150 6; 151 11; 155 73; 
 157 60; 158 9; 159 15; 161 109; 162 19; 
 163 26; 164 9; 165 6; 166 47; 167 23; 
 169 118; 170 64; 171 115; 172 17; 173 55; 
 174 9; 175 21; 177 68; 178 11; 179 11; 
 180 11; 182 19; 183 21; 185 17; 186 6; 
 189 45; 191 120; 192 160; 193 192; 194 30; 
 196 8; 199 90; 200 13; 201 9; 202 30; 
 203 41; 204 32; 205 30; 207 34; 208 9; 
 209 11; 215 9; 217 130; 218 51; 219 28; 
 220 38; 222 9; 223 23; 224 6; 227 15; 
 228 8; 229 6; 230 11; 231 43; 232 11; 
 233 13; 234 51; 235 41; 236 9; 237 8; 
 239 11; 243 39; 245 47; 246 6; 247 11; 
 249 30; 250 28; 251 81; 252 24; 253 21; 
 254 6; 255 9; 256 6; 259 45; 260 11; 
 261 8; 263 8; 265 19; 267 83; 268 11; 
 269 6; 270 6; 273 39; 274 6; 277 6; 
 279 9; 282 1000; 283 165; 284 49; 289 244; 
 290 45; 291 26; 292 6; 293 8; 295 8; 
 299 9; 305 6; 306 11; 323 23; 324 21; 
 325 8; 326 9; 338 8; 339 32; 340 17; 
 354 536; 355 132; 356 51; 357 13; 363 8; 
 378 43; 379 11; 380 6; 415 8; 

Name: M001192_A321002-101-xxx_NA_1126442,75_TRUE_MDN35_FAME_Guanosine-2',3'-cyclic-monophosphate (4TMS)
Synon: MST N: Guanosine-2',3'-cyclic-monophosphate (4TMS)
Synon: RI: 1126442,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A321002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A321002-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001192_NA_correct
Synon: METB N: 2',3'-cyclic GMP
Synon: METB N: 2-amino-9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1,9-dihydro-6H-purin-6-one
Synon: METB N: cyclic guanosine 2',3'-monophosphate
Synon: METB N: guanosine 2',3'-cyclic monophosphate
Synon: METB N: guanosine 2',3'-cyclic phosphate
Synon: METB N: guanosine cyclic 2',3'-(hydrogen phosphate)
Synon: METB N: guanosine cyclic-2',3'-monophosphate
Synon: METB N: Guanosine-2',3'-cyclic-monophosphate
Synon: METB N: O(2'),O(3')-hydroxyphosphoryl-guanosine
Synon: METB KEGG: C06194
Synon: METB InChI: InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
Synon: METB InChIKey: UASRYODFRYWBRC-UUOKFMHZSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/65f32d1d-9f96-453b-95ed-130adfcb3b55.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C22H44N5O7PSi4
MW: 633,931
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2789
Num Peaks: 399
 70 103; 71 108; 72 239; 76 101; 77 320; 
 78 44; 79 104; 80 47; 81 320; 82 36; 
 83 53; 84 187; 85 108; 86 64; 87 49; 
 88 21; 89 147; 90 17; 91 50; 92 31; 
 93 43; 94 34; 95 51; 96 33; 97 372; 
 98 76; 99 343; 100 187; 101 185; 102 44; 
 103 440; 104 51; 105 55; 106 27; 107 83; 
 108 20; 109 61; 110 44; 111 128; 112 37; 
 113 69; 114 20; 115 77; 116 44; 117 109; 
 118 55; 119 75; 120 27; 121 124; 122 29; 
 123 65; 124 34; 125 100; 126 39; 127 47; 
 128 28; 129 164; 130 63; 131 216; 132 97; 
 133 441; 134 190; 135 134; 136 38; 137 160; 
 138 69; 139 54; 140 377; 141 115; 142 58; 
 143 61; 144 31; 145 29; 146 315; 150 25; 
 151 39; 152 43; 153 95; 154 29; 155 307; 
 156 47; 157 78; 158 145; 159 49; 160 58; 
 161 18; 162 32; 163 26; 164 31; 165 77; 
 166 191; 167 58; 168 36; 169 218; 170 50; 
 171 181; 172 50; 173 62; 174 56; 175 24; 
 176 58; 177 35; 178 21; 179 73; 180 46; 
 181 117; 182 46; 183 69; 184 24; 185 13; 
 186 8; 187 40; 188 73; 189 30; 190 82; 
 191 52; 192 43; 193 61; 194 25; 195 70; 
 196 24; 197 39; 198 37; 199 16; 200 7; 
 201 5; 202 9; 203 13; 204 23; 205 90; 
 206 63; 207 73; 208 87; 209 29; 210 18; 
 211 843; 212 160; 213 97; 214 15; 215 10; 
 216 10; 217 11; 218 20; 219 20; 220 1000; 
 221 191; 222 93; 223 53; 224 24; 225 66; 
 226 16; 227 63; 228 17; 229 11; 230 7; 
 231 19; 232 38; 233 28; 234 24; 235 15; 
 236 16; 237 21; 238 38; 239 18; 240 9; 
 241 5; 242 6; 243 260; 244 57; 245 31; 
 246 14; 247 14; 248 29; 249 155; 250 37; 
 251 34; 252 13; 253 19; 254 8; 255 7; 
 256 8; 257 5; 258 13; 259 7; 260 19; 
 261 10; 262 32; 263 16; 264 230; 265 66; 
 266 37; 267 19; 268 11; 269 7; 270 24; 
 271 8; 272 12; 273 10; 274 25; 275 10; 
 276 13; 277 34; 278 86; 279 65; 280 888; 
 281 267; 282 104; 283 26; 284 12; 285 23; 
 286 29; 287 18; 288 14; 289 8; 290 10; 
 291 6; 292 15; 293 26; 294 125; 295 250; 
 296 142; 297 49; 298 18; 299 87; 300 29; 
 301 24; 302 66; 303 16; 304 11; 305 14; 
 306 16; 307 8; 308 42; 309 31; 310 404; 
 311 95; 312 44; 313 10; 314 5; 315 17; 
 316 9; 317 7; 318 10; 319 6; 320 9; 
 321 24; 322 14; 323 25; 324 247; 325 69; 
 326 27; 327 5; 328 2; 329 1; 330 7; 
 331 4; 332 13; 333 10; 334 19; 335 8; 
 336 6; 337 6; 338 4; 339 28; 340 7; 
 341 2; 342 2; 343 2; 344 10; 345 7; 
 346 62; 347 21; 348 16; 349 6; 350 13; 
 351 8; 352 61; 353 25; 354 11; 355 3; 
 356 1; 357 1; 358 6; 359 3; 360 12; 
 361 6; 362 15; 363 8; 364 4; 365 2; 
 366 9; 367 24; 368 16; 369 6; 370 3; 
 372 2; 373 2; 374 9; 375 4; 376 18; 
 377 11; 378 78; 379 26; 380 11; 381 4; 
 382 7; 383 4; 384 7; 385 2; 386 1; 
 390 2; 391 7; 392 17; 393 5; 394 2; 
 395 4; 396 2; 397 2; 398 1; 399 1; 
 410 1; 411 1; 412 1; 416 5; 417 2; 
 418 2; 420 2; 421 1; 422 1; 424 2; 
 425 6; 426 2; 427 1; 430 1; 431 3; 
 432 31; 433 13; 434 7; 435 3; 436 3; 
 438 1; 446 2; 447 4; 448 30; 449 14; 
 450 6; 451 2; 452 4; 453 2; 454 1; 
 455 1; 457 1; 458 1; 459 1; 462 2; 
 463 6; 464 9; 465 5; 466 5; 467 2; 
 469 1; 474 1; 480 1; 481 1; 485 1; 
 486 1; 489 1; 492 1; 493 0; 497 1; 
 498 1; 499 1; 500 3; 501 2; 502 2; 
 504 1; 505 1; 509 0; 515 1; 519 1; 
 527 1; 528 2; 529 4; 530 13; 531 6; 
 532 3; 535 1; 544 1; 545 1; 547 1; 
 548 0; 551 0; 565 0; 569 0; 570 0; 
 579 0; 580 0; 582 0; 586 0; 

Name: M000000_A322001-101-xxx_NA_1075197,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1075197,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A322001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A322001-101-xxx_
Synon: MST SEL MASS: 223|179|209|324|193
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/aa3d8e0c-a528-4267-9d08-82731d7f12cd.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2791
Num Peaks: 106
 77 68; 78 178; 79 42; 89 203; 90 25; 
 91 246; 93 68; 94 25; 104 59; 105 110; 
 106 25; 107 59; 115 93; 119 51; 123 85; 
 128 51; 131 144; 132 17; 135 144; 136 34; 
 137 25; 143 153; 146 25; 151 178; 161 59; 
 162 42; 163 59; 165 93; 166 203; 177 34; 
 179 814; 180 136; 181 51; 193 475; 194 220; 
 195 127; 203 68; 204 127; 205 144; 206 144; 
 207 322; 208 85; 209 873; 210 119; 212 34; 
 213 51; 215 42; 216 85; 217 161; 218 76; 
 221 381; 222 127; 223 1000; 224 102; 227 153; 
 228 59; 231 59; 232 102; 234 68; 235 161; 
 236 68; 237 76; 238 85; 246 17; 247 153; 
 248 68; 250 68; 251 25; 252 119; 262 153; 
 263 119; 265 34; 268 17; 277 220; 278 102; 
 281 85; 283 59; 290 17; 293 34; 294 17; 
 323 161; 324 263; 325 34; 327 42; 341 25; 
 342 34; 343 34; 355 144; 374 17; 383 34; 
 384 8; 401 25; 409 17; 415 25; 431 17; 
 461 8; 477 17; 486 153; 487 68; 490 34; 
 517 8; 563 8; 576 51; 577 34; 579 8; 
 593 8; 

Name: M000000_A322002-101-xxx_NA_1076649,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1076649,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A322002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A322002-101-xxx_
Synon: MST SEL MASS: 91|204|259|349|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/31e5e701-8824-4766-9b60-0c3de406b213.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2792
Num Peaks: 46
 72 30; 87 30; 91 268; 95 30; 101 40; 
 103 118; 105 138; 106 30; 117 50; 119 30; 
 129 158; 133 40; 135 30; 143 40; 154 20; 
 157 50; 161 30; 169 50; 176 20; 179 20; 
 189 20; 191 50; 192 20; 193 30; 204 1000; 
 205 188; 207 70; 209 20; 215 20; 217 338; 
 218 100; 223 30; 231 30; 243 30; 254 20; 
 259 218; 260 40; 261 30; 266 20; 271 30; 
 305 30; 349 50; 350 10; 361 20; 451 10; 
 481 10; 

Name: M000197_A322005-101-xxx_NA_1079871,5_PRED_MDN35_FAME_Ubidihydroquinone Q4 (2TMS)
Synon: MST N: Ubidihydroquinone Q4 (2TMS)
Synon: RI: 1079871,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A322005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A322005-101-xxx_
Synon: MST SEL MASS: 600|341|328|311|275
Synon: METB: M000197_(2E,6E,10E)-_preferred
Synon: METB N: 2,3-dimethoxy-5-methyl-6-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)cyclohexa-2,5-diene-1,4-dione
Synon: METB N: Coenzym Q4
Synon: METB N: Ubidihydroquinone Q4
Synon: METB MAPMAN: Ubiquinone-20
Synon: METB InChI: InChI=1S/C29H42O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(32-7)29(33-8)27(25)31/h12,14,16,18H,9-11,13,15,17,19H2,1-8H3/b21-14+,22-16+,23-18+
Synon: METB InChIKey: XGCJRRDNIMSYNC-INVBOZNNSA-N
Synon: METB CLASS: Terpenoid (Quinone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fae0cc08-0635-42f6-8a85-f85e433d4457.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C35H60O4Si2
MW: 601,021
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2793
Num Peaks: 297
 70 322; 71 57; 72 29; 76 52; 77 207; 
 78 52; 79 282; 80 80; 81 1000; 82 80; 
 83 92; 84 11; 85 34; 86 6; 87 11; 
 88 6; 89 517; 90 46; 91 276; 92 40; 
 93 339; 94 46; 95 333; 96 29; 97 40; 
 98 6; 99 17; 100 6; 101 11; 102 6; 
 103 46; 104 11; 105 138; 106 17; 107 218; 
 108 29; 109 155; 110 17; 111 23; 113 6; 
 114 6; 115 75; 116 17; 117 57; 118 17; 
 119 138; 120 23; 121 126; 122 23; 123 69; 
 124 17; 125 11; 126 6; 127 17; 128 29; 
 129 46; 130 11; 131 109; 132 17; 133 201; 
 134 34; 135 161; 136 34; 137 52; 138 6; 
 139 6; 140 6; 141 34; 142 17; 143 52; 
 144 11; 145 46; 146 11; 150 6; 151 23; 
 152 11; 153 11; 154 6; 155 17; 157 40; 
 158 17; 159 161; 160 23; 161 34; 162 6; 
 163 34; 164 6; 165 17; 167 11; 169 17; 
 171 40; 172 6; 173 109; 174 17; 175 29; 
 176 6; 177 29; 178 6; 179 34; 180 11; 
 181 17; 182 6; 183 6; 185 29; 186 6; 
 187 155; 188 23; 189 23; 190 6; 191 34; 
 192 17; 193 86; 194 23; 195 29; 196 6; 
 197 11; 199 23; 200 6; 201 80; 202 11; 
 203 46; 204 11; 205 29; 206 11; 207 121; 
 208 34; 209 52; 210 11; 211 6; 213 6; 
 215 17; 216 29; 217 132; 218 40; 219 40; 
 220 17; 221 52; 222 17; 223 23; 224 6; 
 225 17; 226 6; 227 6; 229 23; 230 29; 
 231 172; 232 63; 233 63; 234 17; 235 29; 
 236 11; 237 40; 238 23; 239 17; 240 6; 
 242 6; 243 29; 244 63; 245 167; 246 69; 
 247 92; 248 34; 249 52; 250 23; 251 40; 
 252 17; 253 23; 254 11; 255 6; 257 11; 
 258 11; 259 115; 260 92; 261 92; 262 40; 
 263 132; 264 40; 265 40; 266 34; 267 57; 
 268 69; 269 34; 270 11; 271 6; 273 11; 
 274 29; 275 132; 276 57; 277 86; 278 29; 
 279 46; 280 75; 281 184; 282 92; 283 46; 
 284 17; 285 6; 287 11; 288 11; 289 23; 
 290 17; 291 149; 292 75; 293 52; 294 52; 
 295 63; 296 132; 297 75; 298 98; 299 40; 
 300 17; 301 6; 302 6; 303 23; 304 57; 
 305 75; 306 46; 307 46; 308 23; 309 34; 
 310 52; 311 466; 312 161; 313 75; 314 23; 
 315 11; 316 6; 317 23; 318 115; 319 115; 
 320 69; 321 69; 322 57; 323 29; 324 23; 
 325 46; 326 57; 327 75; 328 172; 329 52; 
 330 23; 331 17; 332 23; 333 57; 334 109; 
 335 92; 336 46; 337 29; 338 11; 339 11; 
 340 63; 341 971; 342 356; 343 144; 344 34; 
 345 6; 346 6; 347 11; 348 34; 349 69; 
 350 46; 351 34; 352 17; 353 11; 354 11; 
 355 17; 356 6; 357 6; 362 6; 363 17; 
 364 69; 365 80; 366 34; 367 17; 368 6; 
 377 6; 378 11; 379 23; 380 23; 381 17; 
 382 6; 394 6; 395 52; 396 29; 397 6; 
 401 6; 403 6; 408 6; 415 6; 464 6; 
 475 6; 476 6; 570 6; 571 6; 598 17; 
 599 98; 600 534; 

Name: M001152_A322007-101-xxx_NA_1096839,25_TRUE_MDN35_FAME_Nonacosanoic acid (1TMS)
Synon: MST N: Nonacosanoic acid (1TMS)
Synon: RI: 1096839,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A322007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A322007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001152_NA_correct
Synon: METB N: Nonacosanoic acid
Synon: METB CAS: 4250-38-8
Synon: METB InChI: InChI=1S/C29H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-28H2,1H3,(H,30,31)
Synon: METB InChIKey: IHEJEKZAKSNRLY-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2c60c219-bbc9-4ae0-ad2b-f35864f19477.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C32H66O2Si
MW: 510,952
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2794
Num Peaks: 226
 70 65; 71 211; 72 49; 76 74; 77 53; 
 79 30; 80 6; 81 116; 82 26; 83 165; 
 84 50; 85 100; 86 9; 87 11; 88 2; 
 89 26; 90 5; 91 12; 93 30; 94 10; 
 95 86; 96 18; 97 112; 98 72; 99 31; 
 100 6; 101 14; 102 2; 103 5; 104 4; 
 105 21; 107 18; 108 2; 109 34; 110 7; 
 111 54; 112 19; 114 4; 115 6; 116 46; 
 117 1000; 118 92; 119 41; 121 21; 122 5; 
 123 12; 125 14; 126 2; 127 8; 129 442; 
 130 58; 131 106; 132 451; 133 153; 134 24; 
 135 19; 138 3; 141 6; 143 48; 145 361; 
 146 44; 152 1; 153 3; 154 5; 157 10; 
 159 27; 160 4; 161 5; 163 4; 166 1; 
 168 7; 170 3; 171 19; 173 6; 174 4; 
 175 3; 178 1; 181 1; 183 1; 185 36; 
 186 3; 187 23; 188 7; 189 3; 190 2; 
 191 2; 192 2; 193 1; 196 1; 198 1; 
 199 9; 201 69; 202 13; 203 2; 204 3; 
 205 0; 207 3; 208 1; 210 4; 212 2; 
 213 3; 214 2; 216 3; 220 2; 222 1; 
 223 2; 227 7; 230 2; 232 4; 241 7; 
 243 5; 245 2; 247 3; 250 2; 253 2; 
 255 3; 256 3; 257 8; 259 2; 261 2; 
 264 2; 265 2; 269 4; 271 1; 274 4; 
 277 1; 282 1; 283 4; 286 1; 287 1; 
 292 1; 299 2; 300 1; 303 2; 308 2; 
 309 3; 310 1; 313 1; 315 3; 317 2; 
 318 1; 323 2; 326 3; 327 2; 329 0; 
 330 1; 332 2; 339 3; 342 6; 346 3; 
 350 3; 360 2; 362 4; 364 3; 365 3; 
 367 1; 371 3; 377 1; 380 3; 381 2; 
 382 4; 383 4; 389 1; 390 1; 391 3; 
 396 1; 397 0; 398 1; 404 2; 409 0; 
 412 3; 416 2; 417 2; 419 2; 421 1; 
 423 1; 425 2; 428 1; 429 2; 436 2; 
 440 1; 446 1; 448 1; 449 1; 451 3; 
 452 3; 453 3; 457 2; 464 1; 471 3; 
 475 1; 477 3; 480 2; 481 3; 483 1; 
 490 2; 491 4; 494 9; 495 40; 496 33; 
 497 12; 498 7; 502 4; 503 1; 506 2; 
 509 1; 510 9; 511 12; 512 4; 513 3; 
 523 1; 525 1; 532 2; 537 4; 538 4; 
 554 2; 561 1; 563 3; 570 1; 572 1; 
 574 4; 578 2; 581 2; 583 1; 597 3; 
 599 2; 

Name: M001150_A322008-101-xxx_NA_1095529,12_TRUE_MDN35_FAME_Progesterone, 11alpha-hydroxy- (2MEOX) (1TMS) BP
Synon: MST N: Progesterone, 11alpha-hydroxy- (2MEOX) (1TMS) BP
Synon: RI: 1095529,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A322008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A322008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001150_NA_correct
Synon: METB N: (11alpha)-11-hydroxypregn-4-ene-3,20-dione
Synon: METB N: 11alpha-hydroxypregn-4-ene-3,20-dione
Synon: METB N: 11alpha-hydroxyprogesterone
Synon: METB N: 4-pregnen-11alpha-ol-3,20-dione
Synon: METB N: Progesterone, 11alpha-hydroxy-
Synon: METB KEGG: C03747
Synon: METB InChI: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1
Synon: METB InChIKey: BFZHCUBIASXHPK-QJSKAATBSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b6e3f7e9-ff7b-45ed-a214-abe1d46ebd63.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H44N2O3Si
MW: 460,726
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2795
Num Peaks: 323
 70 561; 71 80; 72 95; 76 78; 77 532; 
 79 751; 80 238; 81 362; 82 292; 83 92; 
 84 184; 85 65; 86 28; 87 216; 88 24; 
 89 177; 90 42; 91 1000; 92 206; 93 472; 
 94 241; 95 205; 96 118; 97 41; 98 56; 
 99 34; 100 912; 101 104; 102 44; 103 240; 
 104 182; 105 545; 106 261; 107 295; 108 213; 
 109 100; 110 81; 111 37; 112 79; 113 74; 
 114 77; 115 230; 116 155; 117 382; 118 258; 
 119 317; 120 615; 121 239; 122 231; 123 91; 
 124 59; 125 63; 126 61; 127 75; 128 175; 
 129 323; 130 216; 131 317; 132 233; 133 214; 
 134 236; 135 128; 136 129; 137 121; 138 100; 
 139 105; 140 39; 141 101; 142 99; 143 285; 
 144 209; 145 247; 146 243; 150 108; 151 208; 
 152 694; 153 246; 154 79; 155 110; 156 120; 
 157 124; 158 171; 159 132; 160 139; 161 98; 
 162 72; 163 39; 164 46; 165 79; 166 74; 
 167 78; 168 67; 169 98; 170 150; 171 88; 
 172 176; 173 72; 174 69; 175 36; 176 79; 
 177 41; 178 58; 179 51; 180 50; 181 70; 
 182 68; 183 63; 184 81; 185 60; 186 86; 
 187 53; 188 83; 189 47; 190 53; 191 64; 
 192 183; 193 113; 194 59; 195 70; 196 62; 
 197 47; 198 47; 199 27; 200 31; 201 20; 
 202 37; 203 23; 204 42; 205 30; 206 40; 
 207 105; 208 69; 209 64; 210 61; 211 42; 
 212 31; 213 15; 214 14; 215 11; 216 15; 
 217 18; 218 44; 219 48; 220 45; 221 57; 
 222 47; 223 45; 224 63; 225 38; 226 40; 
 227 15; 228 16; 229 8; 230 16; 231 13; 
 232 25; 233 27; 234 52; 235 34; 236 37; 
 237 26; 238 73; 239 41; 240 50; 241 15; 
 242 12; 243 7; 244 8; 245 13; 246 14; 
 247 19; 248 18; 249 22; 250 52; 251 45; 
 252 62; 253 24; 254 11; 255 8; 256 82; 
 257 22; 258 12; 259 12; 260 17; 261 14; 
 262 20; 263 15; 264 24; 265 22; 266 78; 
 267 50; 268 24; 269 11; 270 13; 271 19; 
 272 7; 273 4; 274 7; 275 10; 276 18; 
 277 11; 278 10; 279 14; 280 10; 281 16; 
 282 53; 283 19; 284 15; 285 5; 286 3; 
 287 2; 288 2; 289 2; 290 23; 291 23; 
 292 32; 293 41; 294 23; 295 11; 296 8; 
 297 7; 298 16; 299 7; 300 4; 301 2; 
 302 1; 303 0; 304 1; 305 1; 306 5; 
 307 79; 308 60; 309 34; 310 13; 311 13; 
 312 9; 313 8; 314 5; 315 3; 316 2; 
 317 1; 318 1; 319 0; 320 2; 321 1; 
 322 6; 323 16; 324 18; 325 13; 326 6; 
 327 9; 328 6; 329 5; 330 8; 331 3; 
 332 2; 333 1; 334 0; 337 1; 338 12; 
 339 249; 340 101; 341 31; 342 13; 343 6; 
 344 3; 345 1; 346 0; 347 0; 348 1; 
 352 0; 353 0; 354 1; 355 71; 356 30; 
 357 10; 358 3; 359 1; 361 11; 362 4; 
 363 1; 369 3; 370 74; 371 32; 372 7; 
 373 1; 374 4; 375 1; 376 0; 382 1; 
 383 3; 384 2; 385 1; 391 0; 397 3; 
 398 3; 399 6; 400 3; 401 3; 402 1; 
 412 1; 413 2; 414 2; 415 5; 427 1; 
 428 9; 429 82; 430 61; 431 22; 432 6; 
 433 1; 445 3; 446 2; 447 0; 449 0; 
 459 8; 460 92; 461 58; 462 18; 463 4; 
 493 0; 532 0; 589 0; 

Name: M000000_A323001-101-xxx_NA_1078121,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1078121,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A323001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A323001-101-xxx_
Synon: MST SEL MASS: 470|380|255|455|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/defbcd8f-6705-4248-ae05-1ed57325dbaf.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2797
Num Peaks: 157
 76 49; 77 129; 78 23; 79 361; 80 21; 
 81 477; 91 391; 92 37; 93 393; 94 70; 
 95 320; 101 25; 103 42; 105 384; 106 65; 
 107 322; 108 58; 109 176; 115 56; 116 26; 
 117 121; 118 43; 119 371; 120 126; 121 202; 
 122 32; 123 80; 125 391; 129 1000; 130 159; 
 131 222; 132 45; 133 307; 134 61; 135 111; 
 136 18; 137 24; 143 156; 144 53; 145 282; 
 146 56; 150 13; 151 19; 157 103; 158 56; 
 159 304; 160 62; 161 149; 162 33; 163 56; 
 164 22; 165 13; 171 80; 172 23; 173 117; 
 174 28; 175 54; 178 23; 179 18; 185 60; 
 186 18; 187 66; 188 20; 189 59; 191 20; 
 193 19; 199 65; 200 28; 201 57; 202 15; 
 203 33; 212 15; 213 114; 214 40; 215 110; 
 216 32; 217 35; 218 10; 219 9; 220 4; 
 227 48; 228 44; 229 38; 231 10; 235 8; 
 241 38; 242 19; 243 46; 244 11; 245 18; 
 247 8; 249 8; 253 63; 254 46; 255 323; 
 256 66; 257 71; 258 12; 259 26; 260 6; 
 269 11; 271 64; 272 16; 273 7; 282 79; 
 283 44; 284 7; 285 9; 287 11; 296 14; 
 301 5; 302 7; 303 6; 312 5; 313 12; 
 317 4; 318 7; 319 3; 326 9; 329 10; 
 330 16; 337 30; 338 31; 339 27; 340 72; 
 341 111; 342 57; 343 81; 344 42; 345 21; 
 352 10; 353 5; 354 5; 357 9; 358 4; 
 365 90; 366 46; 371 10; 372 50; 373 11; 
 374 4; 380 234; 381 77; 382 17; 383 3; 
 386 8; 441 10; 442 5; 455 44; 456 20; 
 457 7; 468 7; 469 6; 470 155; 471 78; 
 472 20; 473 4; 

Name: M000000_A323002-101-xxx_NA_1077638,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1077638,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A323002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A323002-101-xxx_
Synon: MST SEL MASS: 297|323|209|193|223
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ad8e6ec1-6100-4136-9167-34a49a4157ef.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2798
Num Peaks: 110
 70 186; 71 1000; 72 54; 76 36; 77 36; 
 78 24; 79 12; 81 26; 82 72; 83 198; 
 84 88; 85 596; 86 34; 89 48; 91 14; 
 95 10; 96 44; 97 182; 98 56; 99 210; 
 100 18; 101 12; 102 12; 103 114; 110 22; 
 111 80; 112 40; 113 116; 114 8; 117 38; 
 118 10; 124 14; 125 34; 126 26; 127 76; 
 128 10; 130 10; 131 18; 132 14; 133 32; 
 135 12; 137 16; 138 10; 139 18; 140 20; 
 141 50; 145 16; 146 12; 153 10; 154 18; 
 155 22; 160 50; 161 38; 166 8; 168 12; 
 175 14; 177 16; 179 16; 180 8; 182 12; 
 183 16; 189 12; 190 8; 191 24; 192 16; 
 193 30; 194 36; 195 10; 196 10; 197 16; 
 201 10; 203 10; 204 58; 205 18; 206 10; 
 207 16; 209 76; 210 18; 211 16; 217 12; 
 218 10; 219 22; 220 8; 221 10; 223 36; 
 224 12; 225 12; 239 10; 249 16; 251 12; 
 252 8; 253 8; 263 18; 265 22; 267 16; 
 280 12; 281 12; 293 12; 295 10; 296 14; 
 297 616; 298 172; 299 64; 300 10; 308 8; 
 323 36; 324 12; 338 12; 340 8; 351 16; 

Name: M000504_A323003-101-xxx_NA_1072070,62_TRUE_MDN35_FAME_Octacosanoic acid (1TMS)
Synon: MST N: Octacosanoic acid (1TMS)
Synon: RI: 1072070,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A323003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A323003-101-xxx_
Synon: MST SEL MASS: 481|496|117|129|145
Synon: METB: M000504_n-_preferred
Synon: METB N: 1-octacosanoic acid
Synon: METB N: CH3-[CH2]26-COOH
Synon: METB N: montanic acid
Synon: METB N: n-octacosanoic acid
Synon: METB N: n-octaeicosanoic acid
Synon: METB N: Octacosancarbonsaeure
Synon: METB N: octacosanoic acid
Synon: METB N: Octacosanoic acid
Synon: METB N: Octacosanoic acid, n-
Synon: METB N: Octacosansaeure
Synon: METB N: octacosoic acid
Synon: METB N: octaeicosanoic acid
Synon: METB CAS: 506-48-9
Synon: METB InChI: InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)
Synon: METB InChIKey: UTOPWMOLSKOLTQ-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b0ed38ad-5a99-4a00-afe6-13c6fe213578.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C31H64O2Si
MW: 496,925
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2799
Num Peaks: 125
 70 63; 71 191; 72 52; 76 57; 77 52; 
 78 11; 79 35; 80 8; 81 85; 82 23; 
 83 152; 84 45; 85 89; 86 12; 87 12; 
 88 5; 89 31; 90 4; 93 26; 95 72; 
 96 14; 97 108; 98 71; 99 30; 100 5; 
 101 12; 105 18; 107 15; 109 30; 111 55; 
 112 19; 115 9; 116 46; 117 1000; 118 87; 
 119 37; 121 17; 123 13; 128 4; 129 433; 
 130 49; 131 91; 132 436; 133 146; 134 28; 
 135 19; 136 3; 137 6; 139 7; 143 46; 
 145 365; 146 48; 153 6; 157 8; 158 2; 
 159 37; 160 6; 161 5; 167 4; 171 27; 
 172 3; 173 11; 174 14; 175 7; 177 3; 
 185 47; 186 7; 187 33; 188 13; 199 8; 
 201 86; 202 15; 213 8; 214 2; 215 9; 
 223 2; 227 9; 228 3; 230 1; 241 10; 
 242 2; 243 15; 255 7; 257 16; 258 3; 
 269 6; 271 7; 272 3; 299 6; 305 2; 
 311 14; 312 4; 313 5; 314 2; 327 3; 
 341 3; 353 3; 381 3; 382 4; 383 2; 
 395 3; 397 8; 398 1; 409 1; 411 5; 
 424 1; 437 11; 438 7; 439 4; 451 4; 
 453 14; 454 7; 468 2; 478 1; 480 11; 
 481 143; 482 64; 483 20; 484 6; 485 2; 
 495 3; 496 54; 497 28; 498 10; 499 3; 

Name: M000000_A323004-101-xxx_NA_1077885,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1077885,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A323004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A323004-101-xxx_
Synon: MST SEL MASS: 105|361|217|319|204
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b08d70dd-652a-452a-b896-052edd99ace7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2800
Num Peaks: 36
 71 252; 72 85; 77 316; 85 274; 99 107; 
 103 295; 105 1000; 113 85; 117 150; 122 274; 
 127 85; 129 316; 131 85; 133 171; 155 64; 
 157 64; 169 231; 188 64; 189 107; 191 128; 
 203 85; 204 214; 205 64; 207 64; 217 615; 
 218 214; 219 85; 229 43; 231 43; 243 128; 
 271 107; 319 64; 361 615; 362 192; 363 64; 
 450 43; 

Name: M000000_A324001-101-xxx_NA_1079537,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1079537,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A324001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A324001-101-xxx_
Synon: MST SEL MASS: 257|232|243|361|379
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/38665a05-c3c6-464c-af2d-c7ba93c53d35.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2801
Num Peaks: 42
 71 463; 79 77; 89 114; 103 482; 113 70; 
 117 244; 129 559; 130 115; 131 139; 133 157; 
 157 112; 159 271; 169 268; 170 55; 171 43; 
 189 112; 191 150; 202 69; 204 122; 205 92; 
 207 61; 217 536; 218 141; 219 106; 229 64; 
 230 61; 232 980; 233 188; 243 250; 244 68; 
 257 1000; 258 534; 259 137; 271 136; 275 96; 
 319 57; 331 58; 361 348; 362 121; 363 67; 
 379 104; 380 55; 

Name: M000000_A324002-101-xxx_NA_1081509,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1081509,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A324002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A324002-101-xxx_
Synon: MST SEL MASS: 259|349|204|217|305
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e4917235-e95c-4596-ba5b-ae52817749c4.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2802
Num Peaks: 28
 101 63; 103 287; 117 105; 129 247; 131 49; 
 133 69; 157 100; 166 71; 169 93; 181 71; 
 189 57; 191 64; 196 253; 197 49; 204 225; 
 207 121; 217 409; 218 85; 219 42; 231 57; 
 243 85; 259 1000; 260 195; 261 92; 348 71; 
 349 194; 350 57; 361 42; 

Name: M000000_A324003-101-xxx_NA_1081208,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1081208,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A324003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A324003-101-xxx_
Synon: MST SEL MASS: 481|75|97|111|125
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/800ec0e9-509e-41f6-a0d3-539992fc3390.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2803
Num Peaks: 111
 70 47; 71 300; 76 48; 77 66; 81 62; 
 82 53; 83 272; 84 31; 85 181; 86 13; 
 87 16; 88 7; 91 189; 92 15; 93 10; 
 95 53; 96 26; 97 305; 98 28; 99 85; 
 103 287; 104 26; 105 11; 109 24; 111 190; 
 112 20; 113 59; 115 55; 116 7; 123 12; 
 125 92; 126 10; 127 32; 129 45; 131 27; 
 135 9; 137 6; 138 4; 139 39; 140 6; 
 141 18; 142 3; 143 20; 145 18; 153 23; 
 154 4; 155 13; 157 7; 166 4; 167 10; 
 168 4; 169 7; 171 7; 181 9; 183 5; 
 185 6; 186 3; 195 7; 197 5; 199 5; 
 209 13; 210 3; 211 4; 213 5; 219 5; 
 223 35; 224 6; 225 4; 227 5; 237 4; 
 241 6; 255 5; 268 7; 269 10; 283 29; 
 284 4; 297 16; 298 3; 311 6; 325 16; 
 327 18; 329 4; 339 13; 342 13; 344 3; 
 358 10; 359 3; 367 6; 370 13; 371 7; 
 381 9; 395 3; 402 6; 403 5; 406 3; 
 416 7; 432 10; 433 4; 465 16; 466 6; 
 475 6; 479 4; 481 1000; 482 365; 483 100; 
 484 18; 485 3; 505 16; 506 6; 507 3; 
 577 5; 

Name: M000000_A324006-101-xxx_NA_1081413,25_PRED_MDN35_FAME_Melezitose_1_xTMS
Synon: MST N: Melezitose_1_xTMS
Synon: RI: 1081413,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A324006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A324006-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f44c5754-8f9f-4c30-b120-0b1163570a76.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2804
Num Peaks: 176
 70 7; 71 12; 76 21; 77 19; 78 2; 
 79 2; 81 54; 82 7; 83 7; 85 21; 
 86 2; 87 12; 89 70; 90 5; 91 19; 
 92 2; 95 5; 97 65; 98 7; 99 16; 
 101 82; 103 1000; 104 84; 105 44; 106 2; 
 109 19; 110 5; 111 12; 113 14; 114 9; 
 117 427; 118 28; 119 30; 120 2; 121 2; 
 125 2; 127 28; 129 478; 130 51; 131 98; 
 132 65; 133 100; 134 14; 135 12; 139 5; 
 141 9; 142 19; 143 96; 145 259; 150 9; 
 151 9; 152 5; 153 7; 155 126; 156 7; 
 157 128; 158 21; 159 28; 160 2; 161 12; 
 163 16; 164 2; 165 2; 167 5; 169 152; 
 170 12; 171 89; 172 5; 173 49; 174 2; 
 175 26; 177 19; 178 2; 179 2; 181 5; 
 183 51; 184 9; 185 16; 186 5; 187 7; 
 189 110; 191 107; 192 14; 193 12; 194 2; 
 197 2; 199 65; 200 16; 201 9; 204 263; 
 205 65; 206 19; 207 12; 208 2; 211 2; 
 213 2; 215 16; 217 520; 218 119; 219 86; 
 220 19; 221 14; 222 2; 223 2; 228 2; 
 229 9; 230 21; 231 79; 232 19; 233 28; 
 234 7; 235 5; 239 2; 241 5; 242 2; 
 243 126; 244 28; 245 54; 246 9; 247 37; 
 248 5; 249 5; 255 5; 257 33; 258 5; 
 259 70; 260 23; 261 9; 262 2; 263 5; 
 265 2; 271 89; 273 100; 274 19; 275 12; 
 276 2; 277 2; 278 2; 281 2; 287 2; 
 288 2; 289 298; 290 63; 291 35; 292 7; 
 293 14; 294 2; 305 7; 306 5; 307 7; 
 308 2; 317 7; 318 2; 319 9; 320 2; 
 321 2; 331 16; 332 9; 333 7; 334 2; 
 335 2; 345 5; 347 2; 361 245; 362 70; 
 363 47; 364 12; 365 23; 366 7; 367 2; 
 378 5; 379 19; 380 5; 381 2; 393 2; 
 407 2; 

Name: M000000_A324007-101-xxx_NA_1082722,25_PRED_MDN35_FAME_RLL-1_4TMS
Synon: MST N: RLL-1_4TMS
Synon: RI: 1082722,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A324007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A324007-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f52aa7a5-d55d-478a-895a-238712e3b94e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2805
Num Peaks: 209
 70 12; 71 13; 76 10; 77 9; 79 10; 
 80 2; 81 30; 82 9; 83 47; 84 9; 
 85 14; 86 3; 87 5; 88 2; 89 4; 
 90 1; 91 4; 93 13; 94 2; 95 14; 
 96 7; 97 21; 98 5; 99 14; 100 2; 
 101 18; 102 4; 103 29; 104 3; 105 4; 
 106 1; 107 9; 108 4; 109 13; 110 7; 
 111 19; 112 3; 113 5; 115 36; 116 28; 
 117 82; 118 9; 119 8; 120 1; 121 1; 
 123 5; 124 3; 125 5; 126 1; 127 9; 
 129 75; 130 101; 131 50; 132 29; 133 31; 
 134 6; 135 31; 136 3; 137 1; 139 1; 
 141 5; 142 5; 143 52; 144 8; 145 16; 
 150 2; 151 4; 152 6; 153 64; 154 7; 
 155 22; 156 6; 157 19; 158 5; 159 10; 
 160 2; 161 5; 162 1; 163 3; 165 1; 
 167 1; 169 6; 170 1; 171 15; 172 3; 
 173 3; 174 1; 175 9; 176 1; 177 2; 
 179 1; 181 1; 183 16; 184 3; 185 6; 
 186 1; 187 2; 189 45; 190 10; 191 33; 
 192 6; 193 3; 197 1; 198 1; 199 4; 
 200 1; 201 5; 204 1000; 205 282; 206 125; 
 207 18; 208 4; 209 1; 210 1; 211 1; 
 213 2; 215 6; 217 153; 218 35; 219 16; 
 220 4; 221 5; 222 1; 223 1; 225 1; 
 227 102; 228 18; 229 18; 230 6; 231 46; 
 232 11; 233 8; 234 2; 235 1; 237 1; 
 239 1; 241 6; 243 176; 244 37; 245 27; 
 246 6; 247 5; 248 1; 249 1; 255 1; 
 257 8; 258 2; 259 4; 260 1; 261 4; 
 262 1; 265 1; 269 1; 271 1; 272 1; 
 273 22; 274 5; 275 3; 276 1; 278 1; 
 285 1; 289 4; 290 1; 291 10; 292 3; 
 293 2; 299 1; 301 2; 302 1; 303 1; 
 304 1; 305 13; 306 4; 307 2; 308 1; 
 315 27; 316 7; 317 13; 318 4; 319 15; 
 320 5; 321 4; 322 1; 323 7; 324 2; 
 331 1; 333 1; 334 1; 335 1; 345 1; 
 347 2; 348 1; 357 1; 361 3; 362 2; 
 363 22; 364 7; 365 3; 366 1; 374 1; 
 375 1; 389 3; 390 1; 391 1; 397 1; 
 403 1; 413 17; 414 5; 415 2; 

Name: M000000_A325001-101-xxx_NA_1083390,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1083390,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A325001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A325001-101-xxx_
Synon: MST SEL MASS: 297|323|209|193|223
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fc987303-d5b5-4355-a2c0-d11448f3e036.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2807
Num Peaks: 90
 70 116; 71 707; 72 15; 76 93; 77 104; 
 78 62; 79 35; 82 58; 84 62; 85 409; 
 89 85; 91 50; 96 23; 97 131; 98 42; 
 99 151; 101 42; 102 23; 103 193; 105 31; 
 110 19; 112 27; 115 23; 116 19; 117 35; 
 119 31; 121 15; 125 27; 126 19; 128 15; 
 130 19; 131 35; 133 73; 140 15; 143 19; 
 145 31; 146 23; 150 35; 159 15; 160 19; 
 161 39; 163 19; 175 27; 177 27; 179 27; 
 180 15; 189 23; 191 54; 192 23; 193 77; 
 194 66; 195 15; 197 19; 201 23; 202 19; 
 203 23; 204 58; 205 23; 207 54; 209 131; 
 210 31; 211 15; 217 54; 218 31; 219 39; 
 221 23; 223 62; 224 19; 233 19; 249 27; 
 251 27; 253 15; 263 31; 264 19; 265 35; 
 266 15; 267 23; 280 19; 281 19; 293 23; 
 296 27; 297 1000; 298 274; 299 108; 300 19; 
 308 15; 323 69; 324 23; 338 23; 351 19; 

Name: M000000_A325003-101-xxx_NA_1084695_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1084695
Synon: RI MDN35 FAME: PRED
Synon: MST: A325003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A325003-101-xxx_
Synon: MST SEL MASS: 296|386|129|470|455
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f82276b2-0a7c-4f95-a5a0-120138ad13ad.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2808
Num Peaks: 283
 70 46; 71 70; 76 29; 77 77; 78 14; 
 79 226; 80 27; 81 420; 82 60; 83 266; 
 84 84; 85 52; 86 4; 87 3; 88 4; 
 89 22; 91 255; 92 49; 93 296; 94 56; 
 95 435; 96 24; 97 236; 98 19; 99 17; 
 101 36; 102 5; 103 34; 104 13; 105 319; 
 106 69; 107 334; 108 56; 109 226; 110 24; 
 111 63; 112 7; 113 6; 115 48; 116 23; 
 117 106; 118 39; 119 397; 120 157; 121 268; 
 122 49; 123 121; 124 27; 125 61; 126 7; 
 127 20; 128 10; 129 1000; 130 156; 131 195; 
 132 60; 133 201; 134 52; 135 140; 136 19; 
 137 55; 138 7; 139 8; 140 2; 141 27; 
 142 20; 143 165; 144 48; 145 236; 146 73; 
 150 16; 151 32; 152 6; 153 8; 154 4; 
 155 53; 156 24; 157 93; 158 71; 159 192; 
 160 89; 161 143; 162 31; 163 100; 164 14; 
 165 19; 166 6; 167 7; 168 11; 169 43; 
 170 11; 171 59; 172 29; 173 94; 174 30; 
 175 72; 176 15; 177 39; 178 11; 179 13; 
 180 5; 181 14; 182 12; 183 26; 184 7; 
 185 51; 186 16; 187 51; 188 16; 189 57; 
 190 8; 191 30; 192 5; 193 20; 194 8; 
 195 10; 196 14; 197 37; 198 12; 199 50; 
 200 15; 201 46; 202 11; 203 40; 204 6; 
 211 64; 212 23; 213 98; 214 34; 215 54; 
 216 13; 217 45; 218 8; 219 11; 220 3; 
 221 7; 223 2; 224 2; 225 25; 226 11; 
 227 38; 228 28; 229 28; 230 8; 231 16; 
 232 6; 233 9; 234 3; 235 4; 236 1; 
 237 2; 239 20; 240 11; 241 20; 242 9; 
 243 41; 244 9; 245 23; 246 6; 247 4; 
 248 5; 249 4; 251 6; 253 133; 254 43; 
 255 62; 256 26; 257 117; 258 24; 259 41; 
 260 8; 261 1; 262 1; 263 3; 264 2; 
 267 13; 268 7; 269 6; 270 7; 271 15; 
 272 5; 273 3; 278 1; 280 2; 281 112; 
 282 30; 283 27; 284 6; 285 10; 286 8; 
 287 8; 288 2; 289 1; 290 1; 291 1; 
 295 6; 296 147; 297 40; 298 10; 299 2; 
 300 2; 301 4; 302 4; 303 7; 304 4; 
 305 1; 307 1; 309 3; 312 2; 313 11; 
 314 3; 317 3; 318 3; 323 5; 324 3; 
 325 3; 327 9; 330 4; 334 1; 337 11; 
 338 13; 339 13; 340 44; 341 122; 342 52; 
 343 98; 344 34; 345 10; 346 2; 348 1; 
 351 7; 352 6; 353 3; 354 1; 356 4; 
 357 4; 358 2; 363 1; 365 84; 366 26; 
 367 3; 371 53; 372 36; 373 11; 374 2; 
 377 1; 379 2; 380 100; 381 29; 386 167; 
 387 54; 388 15; 389 3; 397 1; 399 2; 
 400 1; 412 1; 415 3; 427 2; 435 1; 
 441 3; 442 2; 454 1; 455 45; 456 16; 
 457 4; 468 3; 469 2; 470 54; 471 20; 
 472 3; 473 1; 483 1; 491 1; 492 1; 
 500 1; 523 1; 531 1; 533 1; 552 1; 
 567 1; 580 1; 594 1; 

Name: M000000_A326002-101-xxx_NA_1086933,25_PRED_MDN35_FAME_18|0_12|0_Mycolic_acid_1MeO
Synon: MST N: 18|0_12|0_Mycolic_acid_1MeO
Synon: RI: 1086933,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A326002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A326002-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3e5e2018-b759-4163-b030-7e3e1ea50836.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2809
Num Peaks: 227
 70 40; 71 181; 76 12; 77 7; 78 4; 
 80 14; 81 126; 82 62; 83 179; 84 42; 
 85 159; 86 14; 87 79; 89 221; 90 21; 
 91 76; 93 33; 94 13; 95 158; 96 82; 
 97 321; 104 22; 105 38; 106 7; 109 101; 
 110 38; 111 154; 112 23; 113 55; 114 9; 
 116 15; 117 23; 120 6; 122 14; 123 59; 
 124 24; 125 79; 126 16; 129 175; 130 31; 
 132 5; 133 194; 134 15; 135 45; 136 14; 
 137 41; 138 17; 139 19; 140 12; 142 8; 
 143 55; 145 37; 146 86; 150 11; 151 27; 
 152 13; 154 11; 155 27; 156 7; 158 6; 
 161 26; 162 7; 164 10; 166 14; 167 17; 
 168 8; 169 11; 170 7; 171 16; 172 8; 
 175 13; 178 8; 182 8; 183 18; 185 22; 
 187 11; 190 4; 191 53; 192 15; 193 54; 
 196 9; 199 7; 202 8; 203 10; 204 8; 
 207 79; 209 41; 214 3; 216 11; 219 9; 
 220 6; 221 31; 222 12; 223 12; 224 5; 
 226 4; 227 6; 231 6; 233 4; 235 8; 
 237 4; 238 4; 239 17; 240 5; 242 17; 
 243 18; 245 3; 247 7; 254 5; 256 4; 
 258 13; 259 7; 260 3; 262 3; 265 12; 
 269 6; 270 6; 272 10; 274 3; 279 5; 
 283 20; 284 9; 288 5; 291 4; 292 4; 
 293 5; 295 8; 296 8; 297 5; 299 126; 
 300 37; 301 6; 303 4; 304 3; 305 5; 
 309 8; 310 3; 311 16; 313 1000; 314 716; 
 317 9; 319 3; 320 3; 325 8; 329 14; 
 333 3; 336 2; 340 4; 343 179; 347 3; 
 355 19; 356 11; 357 10; 361 6; 362 3; 
 365 4; 367 5; 368 2; 369 16; 370 10; 
 373 5; 375 3; 380 2; 381 3; 382 2; 
 383 6; 385 11; 388 4; 393 3; 397 5; 
 399 6; 403 7; 404 4; 406 2; 409 3; 
 411 5; 412 4; 413 4; 416 8; 417 6; 
 418 3; 419 2; 421 2; 423 2; 425 6; 
 426 3; 430 4; 438 2; 445 3; 447 3; 
 456 3; 457 3; 459 3; 462 4; 463 6; 
 465 3; 468 3; 473 3; 485 2; 487 3; 
 491 4; 492 2; 493 2; 496 3; 497 2; 
 499 2; 505 2; 506 2; 509 3; 514 2; 
 516 2; 518 3; 520 2; 521 3; 523 15; 
 534 2; 535 3; 536 3; 539 404; 542 7; 
 549 8; 550 4; 551 4; 553 2; 560 2; 
 563 4; 565 2; 

Name: M000799_A327001-101-xxx_NA_1051145,12_PRED_MDN35_FAME_Ergosterol (1TMS)
Synon: MST N: Ergosterol (1TMS)
Synon: RI: 1051145,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A327001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A327001-101-xxx_
Synon: MST SEL MASS: 363|468|253|337|378
Synon: METB: M000799_(3.beta.,22E)-_preferred
Synon: METB N: (22E)-ergosta-5,7,22-trien-3beta-ol
Synon: METB N: (22E,24S)-24-methylcholesta-5,7,22-trien-3beta-ol
Synon: METB N: 2-(Ethoxycarbonyl)cyclohexanone
Synon: METB N: Ergosta-5,7,22-trien-3-ol, (3-beta,22E)-
Synon: METB N: ergosterol
Synon: METB N: Ergosterol
Synon: METB N: Ethyl 2-oxocyclohexanecarboxylate
Synon: METB N: Ethyl-2-oxocyclohexancarboxylat
Synon: METB N: Provitamin D2
Synon: METB CAS: 57-87-4
Synon: METB KEGG: C01694
Synon: METB MAPMAN: Ergosterol
Synon: METB InChI: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
Synon: METB InChIKey: DNVPQKQSNYMLRS-APGDWVJJSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2cf8b411-efed-4405-a62f-3ebe37f03278.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C31H52OSi
MW: 468,831
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2812
Num Peaks: 196
 70 668; 71 146; 76 82; 77 436; 80 160; 
 81 780; 84 31; 85 189; 86 11; 87 23; 
 88 11; 89 65; 90 18; 91 599; 92 84; 
 93 471; 94 65; 95 498; 96 48; 97 296; 
 98 24; 99 23; 101 54; 102 37; 103 222; 
 104 112; 105 645; 106 59; 107 366; 108 78; 
 109 319; 110 35; 111 71; 112 48; 113 20; 
 114 6; 115 385; 116 108; 117 346; 118 101; 
 119 790; 120 200; 121 133; 122 80; 123 105; 
 124 81; 125 205; 126 24; 127 108; 128 494; 
 129 709; 130 220; 131 703; 132 117; 133 197; 
 134 30; 135 93; 136 33; 137 66; 138 11; 
 139 28; 140 10; 141 464; 142 305; 143 1000; 
 144 414; 145 526; 146 85; 150 15; 151 63; 
 152 94; 153 159; 154 115; 155 317; 156 150; 
 157 631; 158 269; 159 441; 160 86; 161 41; 
 162 10; 163 32; 164 18; 165 181; 166 75; 
 167 174; 168 124; 169 449; 170 160; 171 292; 
 172 79; 173 99; 174 24; 175 20; 176 10; 
 177 15; 178 45; 179 71; 180 40; 181 165; 
 182 247; 183 344; 184 107; 185 308; 186 65; 
 187 69; 188 8; 189 28; 191 167; 192 115; 
 193 40; 194 49; 195 83; 196 205; 197 276; 
 198 124; 199 187; 200 75; 201 45; 202 14; 
 203 24; 205 24; 206 17; 207 23; 208 16; 
 209 118; 210 95; 211 365; 212 128; 213 119; 
 214 28; 215 13; 219 15; 220 40; 221 91; 
 222 12; 223 76; 224 41; 225 80; 226 111; 
 227 57; 228 17; 229 11; 234 9; 237 113; 
 238 110; 239 121; 240 32; 241 14; 243 47; 
 247 8; 248 7; 249 144; 251 127; 252 54; 
 253 421; 254 93; 255 13; 265 41; 266 39; 
 267 22; 268 51; 269 37; 279 24; 280 24; 
 281 54; 282 12; 283 85; 289 26; 293 25; 
 294 12; 295 93; 307 27; 310 138; 323 9; 
 326 18; 327 45; 328 57; 335 12; 336 32; 
 337 447; 338 178; 339 47; 343 10; 344 14; 
 363 602; 364 217; 365 43; 377 26; 378 133; 
 379 49; 380 77; 467 100; 468 121; 469 58; 
 470 17; 

Name: M000000_A327002-101-xxx_NA_1089592,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1089592,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A327002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A327002-101-xxx_
Synon: MST SEL MASS: 297|368|323|209|160
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/11fb6834-8d5b-4a79-b697-733bfb20971e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2813
Num Peaks: 431
 70 42; 71 261; 72 113; 76 211; 77 303; 
 78 254; 79 204; 80 56; 81 134; 82 211; 
 83 70; 84 92; 85 127; 86 49; 87 85; 
 88 92; 89 218; 90 42; 91 197; 92 106; 
 93 120; 94 77; 95 99; 96 141; 98 92; 
 99 155; 101 120; 102 127; 103 472; 104 134; 
 105 127; 106 56; 107 92; 108 85; 109 85; 
 110 56; 113 70; 114 49; 115 28; 116 42; 
 117 239; 118 70; 119 99; 120 49; 121 28; 
 124 49; 126 70; 127 85; 128 56; 129 246; 
 130 85; 131 211; 132 42; 133 232; 134 120; 
 135 49; 137 99; 138 28; 139 63; 140 77; 
 142 120; 143 77; 144 56; 145 113; 146 56; 
 150 92; 151 42; 152 42; 153 49; 154 49; 
 155 77; 156 49; 157 49; 158 28; 159 99; 
 160 415; 161 204; 162 49; 163 77; 164 113; 
 165 28; 166 70; 167 49; 168 77; 169 42; 
 170 42; 171 70; 172 63; 174 85; 175 113; 
 176 56; 177 310; 178 85; 179 85; 180 49; 
 182 42; 183 42; 184 35; 185 85; 186 35; 
 187 70; 188 70; 189 99; 190 28; 191 190; 
 192 169; 193 106; 194 120; 195 70; 196 77; 
 197 70; 198 77; 199 70; 201 49; 202 49; 
 203 35; 204 225; 205 77; 206 127; 207 148; 
 209 577; 210 148; 211 42; 212 28; 213 42; 
 217 70; 218 42; 220 49; 221 77; 222 63; 
 223 197; 224 56; 225 63; 226 35; 230 63; 
 231 70; 232 77; 233 85; 235 42; 236 77; 
 237 56; 238 49; 240 63; 241 35; 242 49; 
 246 42; 247 28; 248 56; 249 134; 250 28; 
 251 63; 252 49; 253 77; 255 70; 256 70; 
 257 56; 258 56; 260 28; 261 70; 262 42; 
 263 70; 264 35; 265 70; 266 35; 267 56; 
 268 49; 269 63; 270 56; 272 49; 276 28; 
 278 49; 279 148; 280 113; 281 162; 282 106; 
 283 77; 284 70; 285 42; 286 63; 287 70; 
 288 49; 289 56; 290 63; 292 106; 293 92; 
 294 85; 295 120; 296 106; 297 1000; 298 338; 
 299 141; 302 35; 303 70; 304 77; 305 42; 
 306 49; 307 49; 308 49; 309 85; 310 70; 
 311 99; 312 56; 313 85; 314 49; 315 49; 
 316 28; 317 35; 318 49; 319 28; 320 42; 
 321 42; 322 56; 323 289; 324 134; 325 85; 
 326 85; 327 63; 328 28; 329 42; 330 56; 
 331 35; 332 56; 333 42; 334 42; 335 85; 
 336 77; 337 70; 338 99; 339 85; 340 42; 
 341 35; 342 92; 343 49; 344 56; 345 28; 
 346 28; 347 63; 348 49; 349 63; 350 28; 
 351 49; 352 56; 353 155; 354 77; 355 85; 
 356 92; 357 35; 358 35; 359 42; 360 35; 
 361 28; 362 56; 364 35; 365 42; 366 42; 
 367 85; 368 408; 369 204; 370 99; 371 56; 
 372 42; 373 77; 374 56; 375 63; 376 49; 
 377 49; 378 70; 380 92; 381 63; 383 49; 
 385 63; 387 56; 388 28; 389 49; 390 63; 
 391 92; 392 70; 393 35; 394 35; 395 42; 
 396 35; 397 49; 398 28; 399 70; 400 28; 
 401 63; 402 77; 403 42; 405 49; 406 56; 
 407 35; 408 42; 410 49; 411 42; 412 70; 
 413 99; 414 85; 415 42; 416 63; 417 35; 
 420 77; 421 63; 422 77; 423 49; 424 49; 
 425 56; 426 42; 427 42; 428 42; 429 70; 
 430 35; 432 28; 433 49; 434 49; 435 28; 
 436 35; 437 42; 438 85; 439 85; 440 92; 
 443 92; 444 56; 445 49; 446 49; 447 70; 
 448 35; 449 42; 450 85; 451 56; 452 56; 
 453 28; 454 42; 456 63; 457 49; 458 63; 
 459 49; 460 63; 461 77; 463 35; 464 42; 
 465 70; 466 63; 468 42; 469 63; 470 49; 
 471 85; 472 42; 473 35; 474 56; 475 77; 
 476 77; 477 70; 478 35; 479 77; 480 92; 
 481 42; 482 42; 483 56; 484 42; 487 70; 
 488 56; 490 63; 491 63; 492 28; 493 49; 
 494 28; 495 35; 496 70; 498 42; 499 63; 
 500 49; 501 56; 502 85; 503 77; 504 56; 
 505 85; 506 56; 507 42; 508 113; 509 56; 
 510 49; 511 56; 512 77; 513 92; 514 56; 
 515 63; 516 85; 517 42; 518 28; 519 49; 
 520 70; 521 70; 522 49; 523 70; 524 63; 
 525 56; 526 56; 527 35; 528 35; 529 70; 
 530 35; 531 77; 533 28; 534 49; 535 77; 
 536 63; 537 70; 538 35; 540 49; 541 56; 
 543 42; 544 28; 545 56; 546 63; 548 42; 
 549 56; 551 70; 552 42; 554 28; 555 35; 
 558 35; 559 28; 562 35; 563 35; 565 28; 
 567 35; 568 35; 575 28; 579 28; 584 28; 
 588 28; 

Name: M000000_A327003-101-xxx_NA_1089591_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1089591
Synon: RI MDN35 FAME: PRED
Synon: MST: A327003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A327003-101-xxx_
Synon: MST SEL MASS: 259|349|204|217|305
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8064f9bc-be3c-454d-a23f-fe32978cab84.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2814
Num Peaks: 43
 101 30; 103 148; 105 20; 115 30; 116 20; 
 117 70; 119 1000; 120 100; 129 148; 131 20; 
 133 40; 143 30; 145 20; 157 70; 161 20; 
 169 40; 173 30; 175 20; 189 50; 191 70; 
 204 750; 205 138; 207 168; 208 20; 217 408; 
 218 60; 219 40; 230 20; 231 10; 232 20; 
 243 40; 247 10; 259 368; 260 80; 261 40; 
 266 10; 281 20; 289 20; 291 10; 305 20; 
 319 10; 349 50; 350 20; 

Name: M000525_A327004-101-xxx_NA_1104153,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1104153,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A327004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A327004-101-xxx_
Synon: MST SEL MASS: 559|573|471|399|369
Synon: METB: M000525_NA_preferred
Synon: METB N: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-benzopyrone
Synon: METB N: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
Synon: METB N: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
Synon: METB N: 3' 4' 5 7-tetrahydroxyflavone
Synon: METB N: 3&#8242;,4&#8242;,5,7-Tetrahydroxyflavone
Synon: METB N: 3',4',5,7-tetrahydroxyflavone
Synon: METB N: 3',4',5,7-Tetrahydroxyflavone
Synon: METB N: 5,7,3',4'-Tetrahydroxyflavone
Synon: METB N: Flavone, 5,7,3',4'-tetrahydroxy-
Synon: METB N: luteolin
Synon: METB N: Luteolin
Synon: METB N: Luteolol
Synon: METB CAS: 491-70-3
Synon: METB KEGG: C01514
Synon: METB InChI: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
Synon: METB InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Synon: METB CLASS: Flavonoid
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8b2603f1-d328-416a-894d-303cfb7f304c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C27H42O6Si4
MW: 574,961
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2815
Num Peaks: 146
 70 3; 71 3; 72 26; 76 10; 77 26; 
 78 3; 79 7; 83 10; 84 3; 85 3; 
 89 3; 93 3; 99 13; 103 10; 105 7; 
 113 3; 115 10; 119 3; 123 3; 131 13; 
 133 50; 134 3; 135 13; 137 7; 143 3; 
 151 3; 153 3; 160 3; 163 7; 165 13; 
 167 3; 169 3; 175 7; 177 13; 178 3; 
 179 10; 183 3; 187 3; 190 3; 191 3; 
 192 7; 193 17; 194 3; 195 3; 205 7; 
 207 7; 209 3; 215 3; 217 3; 220 3; 
 221 3; 223 3; 228 20; 229 3; 234 3; 
 235 3; 241 3; 247 3; 251 3; 253 7; 
 257 3; 262 3; 266 3; 277 3; 280 3; 
 282 7; 292 3; 295 7; 296 3; 297 20; 
 298 3; 300 3; 305 3; 308 3; 309 3; 
 310 3; 311 7; 321 3; 323 3; 324 3; 
 325 3; 327 3; 339 10; 340 3; 341 3; 
 349 3; 351 3; 353 3; 367 3; 368 13; 
 369 46; 370 23; 371 10; 372 3; 381 10; 
 382 7; 383 13; 384 3; 396 10; 397 17; 
 398 20; 399 142; 400 46; 401 17; 402 3; 
 411 7; 412 7; 413 7; 434 3; 439 3; 
 440 3; 441 13; 442 7; 454 3; 455 7; 
 456 3; 457 7; 458 3; 468 7; 469 26; 
 470 43; 471 198; 472 99; 473 40; 474 13; 
 484 3; 485 10; 486 10; 487 26; 488 13; 
 489 3; 529 3; 543 13; 544 7; 556 13; 
 557 69; 558 248; 559 1000; 560 693; 561 356; 
 562 129; 563 33; 564 7; 573 10; 574 7; 
 575 7; 

Name: M000859_A327005-101-xxx_NA_1123620,62_TRUE_MDN35_FAME_Corticosterone (2MEOX) (2TMS) MP
Synon: MST N: Corticosterone (2MEOX) (2TMS) MP
Synon: RI: 1123620,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A327005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A327005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000859_NA_correct
Synon: METB N: (11beta)-11,21-dihydroxypregn-4-ene-3,20-dione
Synon: METB N: 11beta,21-Dihydroxy-4-pregnene-3,20-dione
Synon: METB N: 11beta,21-dihydroxypregn-4-ene-3,20-dione
Synon: METB N: 11beta,21-dihydroxyprogesterone
Synon: METB N: 17-deoxycortisol
Synon: METB N: 4-pregnene-11-beta,21-diol-3,20-dione
Synon: METB N: 4-Pregnene-11beta,21-diol-3,20-dione
Synon: METB N: corticosterone
Synon: METB N: Corticosterone
Synon: METB N: Kendall's compound B
Synon: METB N: Pregn-4-ene-3,20-dione, 11,21-dihydroxy-, (11beta)-
Synon: METB N: Reichstein's substance H
Synon: METB N: Reichstein's Substance H
Synon: METB CAS: 50-22-6
Synon: METB KEGG: C02140
Synon: METB InChI: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
Synon: METB InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/db740b35-458a-4457-8d52-2be3cc1bba04.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C29H52N2O4Si2
MW: 548,906
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2816
Num Peaks: 509
 70 73; 71 32; 72 98; 76 62; 77 276; 
 78 109; 79 373; 80 140; 81 153; 82 74; 
 83 29; 84 75; 85 43; 86 27; 87 24; 
 88 97; 89 1000; 90 98; 91 590; 92 130; 
 93 285; 94 111; 95 98; 96 60; 97 16; 
 98 187; 99 30; 100 38; 101 50; 102 41; 
 103 777; 104 182; 105 352; 106 126; 107 128; 
 108 81; 109 47; 110 55; 111 32; 112 30; 
 113 21; 114 38; 115 141; 116 105; 117 241; 
 118 181; 119 246; 120 208; 121 93; 122 83; 
 123 39; 124 31; 125 49; 126 43; 127 47; 
 128 116; 129 184; 130 168; 131 223; 132 149; 
 133 137; 134 103; 135 74; 136 54; 137 51; 
 138 28; 139 50; 140 23; 141 66; 142 99; 
 143 223; 144 165; 145 171; 146 139; 150 78; 
 151 183; 152 159; 153 105; 154 51; 155 83; 
 156 93; 157 94; 158 190; 159 82; 160 77; 
 161 36; 162 35; 163 23; 164 28; 165 58; 
 166 41; 167 47; 168 44; 169 61; 170 83; 
 171 53; 172 122; 173 41; 174 24; 175 50; 
 176 55; 177 31; 178 35; 179 37; 180 33; 
 181 50; 182 49; 183 46; 184 55; 185 30; 
 186 42; 187 19; 188 217; 189 42; 190 43; 
 191 43; 192 58; 193 92; 194 47; 195 52; 
 196 40; 197 36; 198 31; 199 17; 200 16; 
 201 12; 202 21; 203 13; 204 22; 205 22; 
 206 24; 207 113; 208 48; 209 45; 210 39; 
 211 28; 212 24; 213 12; 214 17; 215 8; 
 216 14; 217 15; 218 21; 219 19; 220 23; 
 221 48; 222 40; 223 35; 224 49; 225 28; 
 226 21; 227 9; 228 10; 229 9; 230 14; 
 231 15; 232 20; 233 24; 234 24; 235 24; 
 236 39; 237 24; 238 35; 239 21; 240 38; 
 241 16; 242 13; 243 11; 244 10; 245 19; 
 246 19; 247 17; 248 19; 249 32; 250 41; 
 251 55; 252 37; 253 25; 254 11; 255 8; 
 256 29; 257 13; 258 9; 259 10; 260 20; 
 261 15; 262 19; 263 16; 264 23; 265 24; 
 266 47; 267 40; 268 19; 269 12; 270 9; 
 271 19; 272 10; 273 8; 274 17; 275 11; 
 276 21; 277 31; 278 20; 279 9; 280 6; 
 281 34; 282 22; 283 11; 284 12; 285 6; 
 286 5; 287 3; 288 13; 289 11; 290 13; 
 291 27; 292 24; 293 61; 294 19; 295 8; 
 296 18; 297 15; 298 19; 299 7; 300 4; 
 301 3; 302 3; 303 3; 304 3; 305 38; 
 306 15; 307 11; 308 5; 309 10; 310 8; 
 311 8; 312 6; 313 8; 314 5; 315 3; 
 316 4; 317 3; 318 2; 319 2; 320 6; 
 321 4; 322 6; 323 24; 324 18; 325 9; 
 326 10; 327 15; 328 8; 329 7; 330 5; 
 331 7; 332 2; 333 3; 334 3; 335 2; 
 336 4; 337 8; 338 6; 339 6; 340 4; 
 341 15; 342 7; 343 9; 344 4; 345 5; 
 346 4; 347 5; 348 3; 349 4; 350 3; 
 351 5; 352 5; 353 4; 354 5; 355 20; 
 356 11; 357 5; 358 4; 359 2; 360 4; 
 361 58; 362 24; 363 7; 364 5; 365 14; 
 366 8; 367 9; 368 4; 369 4; 370 3; 
 371 3; 372 2; 373 3; 374 23; 375 10; 
 376 5; 377 2; 378 5; 379 5; 380 7; 
 381 15; 382 11; 383 19; 384 10; 385 6; 
 386 4; 387 7; 388 4; 389 2; 390 2; 
 391 3; 392 2; 393 3; 394 4; 395 20; 
 396 41; 397 27; 398 15; 399 12; 400 7; 
 401 9; 402 3; 403 4; 404 2; 405 5; 
 406 1; 408 2; 409 4; 410 3; 411 6; 
 412 5; 413 6; 414 13; 415 15; 416 10; 
 417 3; 418 2; 419 2; 420 5; 421 1; 
 422 1; 423 2; 424 1; 425 3; 426 29; 
 427 62; 428 36; 429 12; 430 6; 431 2; 
 432 4; 433 2; 434 4; 435 1; 436 1; 
 437 2; 438 2; 439 4; 440 2; 442 2; 
 443 3; 444 2; 445 7; 446 4; 447 2; 
 448 2; 449 2; 450 4; 451 1; 453 1; 
 454 2; 455 3; 456 1; 457 4; 458 20; 
 459 10; 460 5; 461 9; 462 2; 463 2; 
 464 4; 465 0; 466 4; 467 3; 468 1; 
 469 2; 470 2; 471 3; 472 2; 473 2; 
 474 5; 475 7; 476 7; 477 5; 478 2; 
 479 1; 480 1; 481 2; 483 2; 484 2; 
 485 4; 486 4; 487 6; 488 6; 489 6; 
 490 6; 491 4; 492 1; 493 3; 494 4; 
 495 2; 496 2; 498 2; 499 4; 500 2; 
 501 4; 502 3; 503 4; 504 3; 505 3; 
 506 1; 507 2; 508 3; 509 3; 510 1; 
 511 1; 512 5; 513 1; 514 2; 515 2; 
 516 8; 517 34; 518 33; 519 16; 520 6; 
 521 5; 522 1; 523 1; 524 2; 525 1; 
 526 1; 527 3; 528 2; 529 1; 530 2; 
 531 3; 532 2; 533 2; 534 2; 535 2; 
 536 1; 537 1; 538 1; 539 1; 540 4; 
 541 3; 542 2; 543 3; 544 2; 545 3; 
 546 4; 547 8; 548 28; 549 23; 550 12; 
 551 4; 552 4; 553 1; 554 0; 555 2; 
 556 1; 558 1; 560 2; 562 1; 563 5; 
 564 1; 565 3; 566 1; 567 2; 568 1; 
 569 2; 570 3; 572 1; 573 2; 574 3; 
 576 3; 577 1; 579 3; 580 0; 581 2; 
 582 2; 583 1; 584 1; 585 1; 586 1; 
 587 4; 588 2; 589 1; 590 1; 594 1; 
 595 3; 598 2; 599 1; 600 2; 

Name: M000000_A328001-101-xxx_NA_1092104,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1092104,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A328001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A328001-101-xxx_
Synon: MST SEL MASS: 204|105|129|217|259
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/696b8e8a-dd8d-440a-853e-5878b584288d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2817
Num Peaks: 132
 79 35; 81 29; 83 22; 91 22; 101 71; 
 103 119; 104 29; 105 631; 106 53; 108 2; 
 109 13; 115 14; 116 35; 117 53; 122 3; 
 127 6; 129 263; 130 30; 131 43; 133 61; 
 143 39; 144 6; 145 22; 151 6; 155 10; 
 157 29; 158 5; 161 35; 167 6; 174 8; 
 179 16; 183 11; 188 5; 189 61; 190 13; 
 191 45; 192 2; 193 22; 197 5; 199 6; 
 201 8; 203 8; 204 1000; 205 199; 206 87; 
 207 35; 213 3; 217 141; 218 45; 219 13; 
 221 21; 222 3; 223 77; 224 13; 225 6; 
 230 5; 231 16; 236 5; 239 11; 240 3; 
 242 2; 243 22; 244 3; 246 5; 247 5; 
 248 3; 249 14; 251 5; 255 32; 256 6; 
 257 11; 259 56; 260 11; 261 6; 262 2; 
 271 13; 272 3; 273 6; 279 5; 291 6; 
 298 3; 304 5; 305 14; 306 6; 313 5; 
 315 3; 316 5; 317 3; 318 3; 319 6; 
 320 5; 323 3; 327 8; 330 3; 331 3; 
 335 5; 336 2; 337 18; 338 6; 340 8; 
 344 3; 345 26; 346 13; 347 6; 349 11; 
 350 5; 351 2; 354 14; 364 2; 372 6; 
 377 2; 382 2; 386 2; 393 3; 396 3; 
 421 6; 429 3; 434 2; 437 3; 481 6; 
 482 6; 483 5; 487 3; 491 2; 500 2; 
 509 2; 512 3; 522 3; 536 3; 565 2; 
 567 2; 574 2; 

Name: M000000_A328002-101-xxx_NA_1090686,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1090686,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A328002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A328002-101-xxx_
Synon: MST SEL MASS: 482|215|369|459|384
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6ca17ee4-e85d-425a-80db-1d116a975885.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2818
Num Peaks: 96
 71 230; 76 107; 77 94; 79 283; 80 56; 
 81 509; 82 82; 91 255; 92 56; 93 373; 
 94 124; 95 491; 97 182; 105 345; 106 391; 
 107 509; 108 182; 109 223; 110 82; 117 146; 
 119 266; 120 124; 121 335; 122 97; 123 161; 
 131 148; 133 279; 134 238; 136 75; 138 64; 
 142 236; 145 277; 152 39; 155 69; 159 172; 
 160 118; 161 225; 162 75; 165 114; 166 58; 
 167 54; 173 159; 174 69; 175 107; 182 75; 
 187 90; 193 152; 196 103; 201 200; 203 52; 
 204 47; 210 54; 215 1000; 216 500; 217 328; 
 218 64; 229 58; 230 176; 231 41; 237 107; 
 238 60; 243 47; 251 129; 252 34; 257 45; 
 263 32; 276 122; 277 39; 278 32; 290 32; 
 302 28; 305 227; 306 195; 307 54; 318 52; 
 319 43; 320 30; 329 43; 342 49; 345 30; 
 369 324; 370 114; 375 30; 378 26; 383 45; 
 384 204; 385 34; 400 28; 417 129; 418 28; 
 459 313; 460 144; 474 245; 475 131; 482 391; 
 483 124; 

Name: M001153_A328004-101-xxx_NA_1099744,12_TRUE_MDN35_FAME_Cholecalciferol, 25-hydroxy- (2TMS) MP
Synon: MST N: Cholecalciferol, 25-hydroxy- (2TMS) MP
Synon: RI: 1099744,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A328004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A328004-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001153_NA_correct
Synon: METB N: (3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol
Synon: METB N: (3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol
Synon: METB N: (3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,25-diol
Synon: METB N: (5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol
Synon: METB N: 25(OH)D3
Synon: METB N: 25-hydroxycholecalciferol
Synon: METB N: 25-Hydroxycholecalciferol
Synon: METB N: 25-Hydroxyvitamin D3
Synon: METB N: 3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL
Synon: METB N: calcidiol
Synon: METB N: Calcifediol
Synon: METB N: Calcifediol anhydrous
Synon: METB N: calcifediolum
Synon: METB N: Cholecalciferol, 25-hydroxy-
Synon: METB CAS: 19356-17-3
Synon: METB KEGG: C01561
Synon: METB InChI: InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
Synon: METB InChIKey: JWUBBDSIWDLEOM-DTOXIADCSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e09b2620-6da5-4b0f-8ce7-79b05237497d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C33H60O2Si2
MW: 545,000
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2819
Num Peaks: 435
 70 12; 71 17; 72 17; 76 64; 77 60; 
 78 10; 79 68; 80 8; 81 168; 82 16; 
 83 42; 84 4; 85 14; 86 3; 87 7; 
 88 3; 89 15; 90 3; 91 100; 92 13; 
 93 62; 94 9; 95 106; 96 10; 97 29; 
 98 4; 99 9; 100 2; 101 14; 102 5; 
 103 16; 104 6; 105 70; 106 10; 107 46; 
 108 7; 109 56; 110 6; 111 23; 112 3; 
 113 7; 114 2; 115 78; 116 18; 117 53; 
 118 20; 119 132; 120 16; 121 20; 122 4; 
 123 18; 124 2; 125 3; 126 2; 127 15; 
 128 64; 129 126; 130 34; 131 1000; 132 129; 
 133 68; 134 9; 135 17; 136 3; 137 13; 
 138 2; 139 6; 140 2; 141 148; 142 54; 
 143 201; 144 70; 145 107; 146 23; 150 3; 
 151 6; 152 10; 153 20; 154 15; 155 71; 
 156 36; 157 116; 158 62; 159 73; 160 16; 
 161 9; 162 2; 163 7; 164 2; 165 19; 
 166 10; 167 23; 168 20; 169 77; 170 32; 
 171 58; 172 18; 173 23; 174 4; 175 4; 
 176 2; 177 3; 178 5; 179 9; 180 6; 
 181 28; 182 25; 183 56; 184 17; 185 43; 
 186 10; 187 7; 188 2; 189 3; 190 1; 
 191 6; 192 2; 193 7; 194 7; 195 28; 
 196 16; 197 49; 198 21; 199 39; 200 8; 
 201 5; 202 2; 203 2; 204 2; 205 3; 
 206 1; 207 4; 208 2; 209 20; 210 10; 
 211 58; 212 18; 213 14; 214 3; 215 3; 
 216 1; 217 2; 218 1; 219 3; 220 1; 
 221 3; 222 2; 223 12; 224 5; 225 13; 
 226 14; 227 9; 228 2; 229 2; 230 1; 
 231 2; 232 1; 233 2; 234 1; 235 3; 
 236 2; 237 17; 238 5; 239 8; 240 2; 
 241 3; 242 1; 243 1; 244 1; 245 1; 
 246 1; 247 2; 248 1; 249 2; 250 1; 
 251 12; 252 4; 253 24; 254 6; 255 2; 
 256 1; 257 1; 258 1; 259 1; 260 1; 
 261 1; 262 1; 263 1; 264 0; 265 5; 
 266 2; 267 4; 268 1; 269 2; 270 1; 
 271 1; 272 1; 273 1; 274 0; 275 0; 
 276 0; 277 0; 278 0; 279 4; 280 2; 
 281 3; 282 1; 283 1; 284 1; 285 1; 
 286 1; 287 1; 288 0; 289 1; 290 0; 
 291 0; 292 0; 293 5; 294 2; 295 1; 
 296 0; 297 1; 298 0; 299 1; 300 1; 
 301 1; 302 1; 303 0; 304 0; 305 0; 
 306 0; 307 4; 308 4; 309 4; 310 1; 
 311 1; 312 1; 313 1; 314 0; 315 0; 
 316 0; 317 0; 318 0; 319 0; 320 0; 
 321 1; 322 1; 323 7; 324 3; 325 3; 
 326 1; 327 1; 328 0; 329 0; 330 0; 
 331 0; 332 0; 333 0; 334 0; 335 0; 
 336 0; 337 0; 338 0; 339 0; 340 0; 
 341 1; 342 0; 343 1; 344 0; 345 0; 
 346 0; 347 0; 348 0; 349 9; 350 3; 
 351 2; 352 1; 353 0; 354 0; 355 0; 
 356 0; 357 0; 358 0; 359 0; 360 0; 
 361 0; 362 0; 363 2; 364 3; 365 2; 
 366 1; 367 0; 368 0; 369 0; 370 0; 
 371 0; 372 0; 373 0; 374 0; 375 0; 
 376 0; 377 0; 378 0; 381 0; 382 0; 
 383 0; 384 0; 385 0; 386 0; 387 0; 
 388 0; 389 0; 390 0; 391 0; 392 0; 
 394 0; 397 0; 398 0; 399 0; 400 0; 
 401 0; 402 1; 403 0; 404 0; 405 0; 
 406 0; 407 0; 408 0; 409 0; 410 0; 
 411 0; 412 4; 413 47; 414 28; 415 11; 
 416 3; 417 1; 418 0; 419 0; 420 0; 
 421 0; 422 0; 423 0; 424 0; 425 0; 
 426 0; 427 0; 428 0; 429 0; 435 0; 
 436 0; 437 0; 438 4; 439 58; 440 32; 
 441 11; 442 3; 443 1; 444 0; 445 0; 
 446 0; 447 0; 451 0; 452 0; 453 3; 
 454 9; 455 5; 456 2; 457 1; 458 0; 
 459 0; 460 0; 462 0; 463 0; 464 0; 
 465 0; 467 0; 478 0; 479 0; 480 0; 
 481 0; 482 0; 483 0; 484 0; 485 0; 
 486 0; 487 0; 488 0; 489 0; 490 0; 
 493 0; 494 0; 495 0; 496 0; 497 0; 
 498 0; 499 0; 500 0; 501 0; 502 0; 
 503 0; 504 0; 505 0; 506 0; 507 0; 
 508 0; 509 0; 510 0; 511 0; 513 0; 
 514 0; 515 0; 516 0; 517 0; 518 0; 
 519 0; 520 0; 521 0; 523 0; 527 0; 
 528 1; 529 3; 530 3; 531 1; 532 0; 
 533 0; 541 0; 542 0; 543 2; 544 12; 
 545 10; 546 4; 547 1; 548 0; 549 0; 

Name: M000859_A328005-101-xxx_NA_1129864,12_TRUE_MDN35_FAME_Corticosterone (2MEOX) (2TMS) BP
Synon: MST N: Corticosterone (2MEOX) (2TMS) BP
Synon: RI: 1129864,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A328005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A328005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000859_NA_correct
Synon: METB N: (11beta)-11,21-dihydroxypregn-4-ene-3,20-dione
Synon: METB N: 11beta,21-Dihydroxy-4-pregnene-3,20-dione
Synon: METB N: 11beta,21-dihydroxypregn-4-ene-3,20-dione
Synon: METB N: 11beta,21-dihydroxyprogesterone
Synon: METB N: 17-deoxycortisol
Synon: METB N: 4-pregnene-11-beta,21-diol-3,20-dione
Synon: METB N: 4-Pregnene-11beta,21-diol-3,20-dione
Synon: METB N: corticosterone
Synon: METB N: Corticosterone
Synon: METB N: Kendall's compound B
Synon: METB N: Pregn-4-ene-3,20-dione, 11,21-dihydroxy-, (11beta)-
Synon: METB N: Reichstein's substance H
Synon: METB N: Reichstein's Substance H
Synon: METB CAS: 50-22-6
Synon: METB KEGG: C02140
Synon: METB InChI: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
Synon: METB InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/528cd239-93d5-451f-b016-e4a3d3ac8056.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C29H52N2O4Si2
MW: 548,906
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2820
Num Peaks: 438
 70 74; 71 41; 72 117; 76 49; 77 263; 
 78 71; 79 284; 80 130; 81 144; 82 83; 
 83 34; 84 74; 85 43; 86 33; 87 32; 
 88 117; 89 1000; 90 96; 91 545; 92 114; 
 93 245; 94 111; 95 103; 96 72; 97 20; 
 98 197; 99 30; 100 45; 101 47; 102 42; 
 103 799; 104 184; 105 347; 106 113; 107 124; 
 108 83; 109 54; 110 58; 111 42; 112 36; 
 113 15; 114 42; 115 126; 116 96; 117 227; 
 118 157; 119 243; 120 161; 121 99; 122 80; 
 123 45; 124 40; 125 47; 126 47; 127 57; 
 128 112; 129 177; 130 164; 131 214; 132 142; 
 133 165; 134 104; 135 88; 136 50; 137 51; 
 138 21; 139 41; 140 23; 141 66; 142 104; 
 143 208; 144 121; 145 142; 146 136; 150 50; 
 151 135; 152 125; 153 91; 154 49; 155 83; 
 156 81; 157 81; 158 179; 159 76; 160 74; 
 161 39; 162 35; 163 20; 164 33; 165 57; 
 166 42; 167 44; 168 47; 169 54; 170 74; 
 171 37; 172 105; 173 38; 174 20; 175 46; 
 176 53; 177 34; 178 42; 179 34; 180 31; 
 181 50; 182 52; 183 48; 184 54; 185 31; 
 186 50; 187 23; 188 225; 189 42; 190 43; 
 191 53; 192 65; 193 142; 194 58; 195 55; 
 196 35; 197 34; 198 30; 199 18; 200 18; 
 201 15; 202 20; 203 10; 204 24; 205 25; 
 206 22; 207 179; 208 63; 209 56; 210 33; 
 211 32; 212 27; 213 11; 214 20; 215 9; 
 216 15; 217 17; 218 16; 219 16; 220 25; 
 221 117; 222 62; 223 31; 224 45; 225 29; 
 226 27; 227 10; 228 16; 229 14; 230 16; 
 231 6; 232 28; 233 28; 234 26; 235 17; 
 236 39; 237 19; 238 44; 239 21; 240 37; 
 241 16; 242 21; 243 15; 244 15; 245 20; 
 246 28; 247 12; 248 13; 249 41; 250 43; 
 251 62; 252 34; 253 31; 254 12; 255 5; 
 256 32; 257 15; 258 15; 259 15; 260 17; 
 261 12; 262 19; 263 12; 264 23; 265 37; 
 266 49; 267 39; 268 20; 269 24; 270 12; 
 271 21; 272 11; 273 14; 274 22; 275 7; 
 276 20; 277 24; 278 17; 279 7; 280 7; 
 281 82; 282 36; 283 13; 284 6; 285 13; 
 286 5; 287 10; 288 19; 289 16; 290 11; 
 291 25; 292 20; 293 44; 294 12; 295 21; 
 296 16; 297 19; 298 17; 299 15; 301 20; 
 303 11; 305 50; 306 20; 307 20; 308 7; 
 309 12; 310 7; 311 17; 312 16; 313 18; 
 314 13; 315 17; 316 18; 317 8; 319 9; 
 320 18; 321 9; 322 14; 323 37; 324 14; 
 325 5; 326 19; 327 23; 328 19; 329 26; 
 330 9; 331 11; 332 18; 333 17; 335 12; 
 336 16; 337 12; 338 18; 339 15; 340 9; 
 341 36; 342 14; 343 31; 344 15; 347 15; 
 349 20; 350 13; 351 11; 352 24; 353 17; 
 354 15; 355 62; 356 32; 357 11; 360 15; 
 361 62; 362 35; 363 11; 364 21; 365 13; 
 366 11; 367 13; 368 8; 369 10; 370 16; 
 371 7; 373 1; 374 25; 375 12; 376 16; 
 377 14; 378 18; 379 16; 380 11; 381 21; 
 382 17; 383 22; 384 9; 385 5; 386 9; 
 387 28; 388 8; 389 12; 391 17; 392 9; 
 393 8; 394 22; 395 28; 396 47; 397 29; 
 398 24; 399 20; 400 13; 401 16; 402 11; 
 403 9; 404 17; 405 24; 406 9; 408 16; 
 410 12; 411 14; 412 8; 413 5; 414 6; 
 415 11; 416 36; 417 6; 418 16; 419 2; 
 422 9; 424 11; 426 30; 427 67; 428 40; 
 429 25; 430 19; 431 9; 432 22; 434 19; 
 435 8; 436 11; 440 7; 441 14; 442 10; 
 443 6; 444 4; 445 15; 446 19; 447 4; 
 450 25; 451 11; 452 9; 453 2; 454 13; 
 456 20; 458 32; 459 15; 460 11; 461 22; 
 462 7; 463 9; 466 21; 468 8; 469 3; 
 470 15; 471 15; 472 6; 474 12; 475 32; 
 476 33; 477 13; 478 3; 485 17; 486 8; 
 487 15; 488 12; 489 13; 490 13; 491 19; 
 493 21; 494 14; 500 14; 502 19; 503 15; 
 504 6; 505 14; 506 11; 507 11; 509 20; 
 510 15; 512 28; 513 11; 515 17; 516 13; 
 517 36; 518 39; 519 25; 520 8; 521 17; 
 522 7; 523 1; 524 10; 525 9; 526 11; 
 528 11; 532 11; 533 13; 534 5; 535 10; 
 536 6; 539 10; 540 19; 543 14; 547 17; 
 548 33; 549 21; 550 10; 551 12; 552 9; 
 556 9; 562 9; 564 9; 565 18; 566 6; 
 570 15; 573 16; 574 13; 575 10; 579 18; 
 583 7; 584 10; 591 9; 593 17; 594 6; 
 595 19; 598 24; 599 2; 

Name: M001154_A328006-101-xxx_NA_1104684,5_TRUE_MDN35_FAME_Hydrocortisone (2MEOX) (3TMS) MP
Synon: MST N: Hydrocortisone (2MEOX) (3TMS) MP
Synon: RI: 1104684,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A328006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A328006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001154_NA_correct
Synon: METB N: (11beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione
Synon: METB N: 11beta,17,21-trihydroxypregn-4-ene-3,20-dione
Synon: METB N: 11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione
Synon: METB N: 11beta,17alpha,21-Trihydroxypregn-4-ene-3,20-dione
Synon: METB N: 11beta-hydrocortisone
Synon: METB N: 17-hydroxycorticosterone
Synon: METB N: 4-pregnen-11beta,17alpha,21-triol-3,20-dione
Synon: METB N: 4-Pregnene-11beta,17alpha,21-triol-3,20-dione
Synon: METB N: cortisol
Synon: METB N: hidrocortisona
Synon: METB N: Hydrocortisone
Synon: METB N: hydrocortisonum
Synon: METB N: Kendall's compound F
Synon: METB N: Reichstein's substance M
Synon: METB CAS: 50-23-7
Synon: METB KEGG: C00735
Synon: METB InChI: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
Synon: METB InChIKey: JYGXADMDTFJGBT-VWUMJDOOSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dc27904c-9ed8-4e17-aeda-f146eeb9f39c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C32H60N2O5Si3
MW: 637,087
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2821
Num Peaks: 390
 70 110; 71 50; 72 152; 76 103; 77 277; 
 79 410; 80 138; 81 193; 82 119; 83 50; 
 84 631; 85 101; 86 59; 87 52; 88 49; 
 89 614; 90 74; 91 644; 92 137; 93 361; 
 94 164; 95 134; 96 81; 97 41; 98 44; 
 99 49; 100 130; 101 99; 102 59; 103 1000; 
 104 222; 105 475; 106 157; 107 150; 108 101; 
 109 66; 110 62; 111 37; 112 41; 113 67; 
 114 433; 115 266; 116 175; 117 344; 118 227; 
 119 269; 120 229; 121 116; 122 84; 123 57; 
 124 35; 125 48; 126 54; 127 82; 128 234; 
 129 320; 130 220; 131 368; 132 198; 133 291; 
 134 126; 135 111; 136 64; 137 102; 138 40; 
 139 35; 140 50; 141 132; 142 137; 143 428; 
 144 228; 145 200; 146 125; 150 85; 151 202; 
 152 154; 153 101; 154 112; 155 144; 156 170; 
 157 141; 158 122; 159 83; 160 89; 161 53; 
 162 34; 163 61; 164 42; 165 93; 166 66; 
 167 102; 168 257; 169 180; 170 168; 171 94; 
 172 234; 173 111; 174 48; 175 43; 176 58; 
 177 56; 178 48; 179 80; 180 79; 181 118; 
 182 192; 183 104; 184 107; 185 58; 186 49; 
 187 35; 188 44; 189 30; 190 79; 191 122; 
 192 56; 193 218; 194 107; 195 124; 196 84; 
 197 73; 198 121; 199 44; 200 29; 201 25; 
 202 110; 203 48; 204 61; 205 55; 206 48; 
 207 264; 208 117; 209 90; 210 75; 211 53; 
 212 60; 213 30; 214 52; 215 27; 216 70; 
 217 45; 218 37; 219 44; 220 52; 221 116; 
 222 79; 223 71; 224 78; 225 45; 226 40; 
 227 23; 228 24; 229 23; 230 43; 231 51; 
 232 46; 233 75; 234 52; 235 63; 236 54; 
 237 49; 238 50; 239 41; 240 123; 241 35; 
 242 54; 243 37; 244 74; 245 164; 246 215; 
 247 112; 248 63; 249 45; 250 38; 251 26; 
 252 20; 253 25; 254 23; 256 78; 257 40; 
 258 55; 259 26; 260 47; 261 25; 262 37; 
 263 37; 264 56; 265 61; 266 29; 267 33; 
 268 17; 269 15; 270 35; 271 70; 272 25; 
 273 12; 274 17; 275 13; 276 49; 277 18; 
 278 11; 279 13; 280 26; 281 78; 282 47; 
 283 20; 284 9; 285 10; 286 14; 287 13; 
 288 27; 289 17; 290 11; 291 9; 292 24; 
 293 11; 294 30; 295 24; 296 95; 297 28; 
 298 16; 299 7; 300 21; 301 3; 302 9; 
 303 25; 304 18; 305 12; 306 4; 307 6; 
 308 5; 309 5; 310 7; 311 9; 312 12; 
 313 15; 314 5; 315 4; 317 2; 318 4; 
 319 7; 320 7; 321 15; 322 7; 323 5; 
 324 5; 325 8; 326 8; 327 18; 328 9; 
 329 7; 330 16; 331 9; 333 2; 334 6; 
 335 21; 336 9; 337 6; 338 6; 339 8; 
 340 7; 341 23; 342 10; 343 8; 344 2; 
 346 4; 349 2; 350 2; 351 5; 352 5; 
 353 6; 354 13; 355 21; 356 10; 357 7; 
 358 2; 360 6; 361 76; 362 27; 363 12; 
 364 4; 365 3; 366 6; 367 7; 369 4; 
 370 5; 371 5; 372 5; 373 2; 374 3; 
 376 3; 377 4; 378 4; 379 10; 380 4; 
 381 6; 383 4; 385 9; 386 15; 387 10; 
 388 3; 389 1; 393 11; 394 17; 395 12; 
 396 4; 397 4; 398 2; 399 2; 400 1; 
 401 12; 402 6; 403 8; 404 1; 410 3; 
 411 5; 415 9; 416 5; 417 4; 424 2; 
 425 47; 426 24; 427 7; 428 2; 429 5; 
 430 1; 431 3; 433 0; 435 1; 441 3; 
 442 1; 443 2; 444 5; 445 2; 450 1; 
 453 2; 456 2; 457 2; 458 1; 461 7; 
 462 1; 463 2; 466 1; 469 4; 471 2; 
 473 1; 474 3; 475 6; 476 6; 477 2; 
 482 1; 483 3; 484 8; 485 7; 486 4; 
 487 6; 488 4; 489 4; 490 1; 492 1; 
 499 1; 500 1; 501 3; 512 0; 514 12; 
 515 66; 516 48; 517 21; 518 6; 519 2; 
 525 0; 531 0; 533 5; 534 4; 535 2; 
 545 1; 546 5; 547 5; 548 4; 549 7; 
 564 1; 567 0; 571 1; 574 1; 575 5; 
 576 3; 577 1; 578 1; 580 1; 590 0; 

Name: M000295_A329001-101-xxx_NA_1098398,75_PRED_MDN35_FAME_Campesterol (1TMS)
Synon: MST N: Campesterol (1TMS)
Synon: RI: 1098398,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A329001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A329001-101-xxx_
Synon: MST SEL MASS: 472|382|343|367|129
Synon: METB: M000295_(3.beta.,24R)-_preferred
Synon: METB N: (24R)ergost-5-en-3beta-ol
Synon: METB N: 24(R)-Ergost-5-en-3beta-ol
Synon: METB N: 24(R)-Ergost-5-en-3b-ol
Synon: METB N: campest-5-en-3beta-ol
Synon: METB N: campesterol
Synon: METB N: Campesterol
Synon: METB N: Cholesterol, 24alpha-methyl-
Synon: METB N: Ergost-5-en-3-ol, (3-beta,24R)-
Synon: METB CAS: 474-62-4
Synon: METB KEGG: C01789
Synon: METB MAPMAN: Campesterol
Synon: METB InChI: InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
Synon: METB InChIKey: SGNBVLSWZMBQTH-PODYLUTMSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/496d0051-bed7-413f-93c8-fcd901e31888.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C31H56OSi
MW: 472,862
CAS#: 55429-60-2
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2822
Num Peaks: 215
 70 34; 71 406; 76 44; 77 105; 78 29; 
 79 266; 80 34; 81 417; 82 36; 83 163; 
 84 25; 85 137; 86 9; 87 6; 88 4; 
 89 29; 91 303; 92 53; 93 272; 94 61; 
 95 422; 96 38; 97 141; 98 13; 99 26; 
 101 38; 102 6; 103 39; 105 350; 106 75; 
 107 325; 108 63; 109 218; 110 29; 111 77; 
 112 7; 113 16; 115 57; 116 31; 117 130; 
 118 46; 119 324; 120 161; 121 316; 122 50; 
 123 99; 124 13; 125 40; 126 5; 127 23; 
 129 1000; 130 158; 131 210; 132 61; 133 209; 
 134 55; 135 146; 136 29; 137 51; 138 6; 
 139 15; 141 27; 142 26; 143 164; 144 50; 
 145 300; 146 79; 150 14; 151 35; 152 6; 
 153 12; 155 73; 156 19; 157 79; 158 41; 
 159 200; 160 130; 161 161; 162 37; 163 120; 
 164 17; 165 28; 166 5; 167 12; 168 11; 
 169 31; 170 10; 171 52; 172 20; 173 107; 
 174 35; 175 64; 176 9; 177 57; 178 10; 
 179 21; 180 6; 181 20; 182 14; 183 17; 
 184 5; 185 44; 186 13; 187 33; 188 9; 
 189 47; 190 7; 191 26; 193 16; 194 5; 
 195 13; 196 14; 197 22; 198 7; 199 48; 
 200 19; 201 43; 202 7; 203 64; 204 11; 
 205 19; 207 24; 208 6; 209 6; 211 8; 
 213 95; 214 29; 215 48; 216 11; 217 63; 
 218 11; 219 21; 220 17; 221 16; 225 4; 
 227 25; 228 20; 229 26; 230 5; 231 14; 
 232 3; 233 32; 234 8; 235 7; 239 8; 
 241 19; 242 6; 243 6; 245 20; 246 4; 
 247 31; 248 6; 249 4; 250 5; 251 4; 
 253 8; 254 7; 255 126; 256 25; 257 8; 
 259 33; 260 21; 261 87; 262 18; 263 3; 
 269 5; 271 4; 273 24; 274 16; 275 8; 
 276 2; 283 13; 284 4; 285 4; 287 11; 
 288 16; 289 28; 290 7; 291 5; 299 4; 
 301 5; 302 3; 303 3; 311 4; 313 7; 
 314 4; 315 26; 316 8; 325 7; 327 10; 
 328 6; 329 4; 339 10; 340 26; 341 27; 
 342 95; 343 357; 344 95; 345 18; 353 8; 
 354 19; 367 164; 368 49; 369 9; 381 21; 
 382 342; 383 109; 384 19; 457 44; 458 18; 
 459 5; 471 9; 472 134; 473 58; 474 16; 

Name: M000000_A329003-101-xxx_NA_1092806,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1092806,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A329003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A329003-101-xxx_
Synon: MST SEL MASS: 313|372|217|204|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ada85712-fd17-4e66-897b-c0d87c13fea6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2823
Num Peaks: 33
 71 500; 72 112; 81 441; 82 117; 83 798; 
 85 309; 91 218; 95 324; 96 96; 97 665; 
 98 85; 99 117; 101 106; 103 585; 109 154; 
 111 340; 115 80; 116 69; 117 144; 129 1000; 
 130 117; 131 138; 133 229; 143 160; 145 112; 
 191 229; 204 548; 217 941; 218 181; 313 574; 
 314 176; 372 282; 373 96; 

Name: M000000_A329004-101-xxx_NA_1095058,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1095058,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A329004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A329004-101-xxx_
Synon: MST SEL MASS: 279|255|345|372|296
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fb382806-4fce-4ebc-91db-3d542dafa0e9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2824
Num Peaks: 43
 115 54; 129 54; 133 179; 135 72; 141 89; 
 143 72; 151 54; 167 107; 175 72; 178 54; 
 183 143; 191 229; 193 161; 215 36; 221 36; 
 222 54; 223 54; 239 107; 249 125; 251 54; 
 253 72; 255 623; 256 161; 257 336; 258 54; 
 266 54; 267 125; 273 72; 279 1000; 280 143; 
 281 229; 283 36; 296 179; 297 54; 345 72; 
 347 54; 353 36; 355 36; 372 143; 373 143; 
 374 36; 419 36; 461 72; 

Name: M000000_A329005-101-xxx_NA_1095108,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1095108,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A329005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A329005-101-xxx_
Synon: MST SEL MASS: 309|574|484|366|349
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/be19ccfb-45bc-45e3-9ee1-7a5c29a37093.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2825
Num Peaks: 68
 78 32; 118 15; 143 181; 193 30; 205 30; 
 208 30; 219 37; 220 16; 221 51; 233 24; 
 235 81; 236 66; 237 27; 249 20; 250 12; 
 261 27; 263 24; 264 33; 265 37; 266 17; 
 277 26; 278 30; 279 38; 280 89; 292 10; 
 293 130; 294 170; 295 91; 296 58; 297 37; 
 307 38; 308 214; 309 1000; 310 256; 311 96; 
 312 19; 319 14; 321 15; 322 42; 323 33; 
 324 11; 333 14; 334 40; 335 15; 336 9; 
 341 110; 342 20; 349 111; 350 32; 363 9; 
 366 72; 367 22; 368 10; 383 47; 384 22; 
 410 5; 429 12; 439 30; 440 12; 484 197; 
 485 60; 488 9; 559 10; 574 545; 575 252; 
 576 108; 577 30; 578 8; 

Name: M000000_A329006-101-xxx_NA_1094116,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1094116,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A329006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A329006-101-xxx_
Synon: MST SEL MASS: 361|160|217|243|271
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a64a160c-3c09-4b85-ab24-665ce245edb8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2826
Num Peaks: 38
 77 218; 79 520; 103 563; 117 393; 129 520; 
 130 262; 131 218; 133 306; 135 175; 143 131; 
 155 131; 160 1000; 161 131; 169 349; 171 218; 
 185 175; 186 218; 189 131; 191 262; 193 175; 
 203 131; 204 306; 205 175; 207 437; 217 782; 
 218 175; 221 175; 229 87; 231 87; 243 262; 
 259 87; 271 218; 281 131; 319 131; 341 87; 
 361 651; 362 175; 363 87; 

Name: M001155_A329007-101-xxx_NA_1113604,88_TRUE_MDN35_FAME_Lithocholic acid (2TMS)
Synon: MST N: Lithocholic acid (2TMS)
Synon: RI: 1113604,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A329007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A329007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001155_NA_correct
Synon: METB N: (3alpha,5beta)-3-hydroxycholan-24-oic acid
Synon: METB N: 3alpha-hydroxy-5beta-cholan-24-oic acid
Synon: METB N: 3alpha-Hydroxy-5beta-cholanic acid
Synon: METB N: 3alpha-hydroxy-5beta-cholanoic acid
Synon: METB N: 5beta-cholanic acid-3alpha-ol
Synon: METB N: lithocholic acid
Synon: METB N: Lithocholic acid
Synon: METB KEGG: C03990
Synon: METB InChI: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
Synon: METB InChIKey: SMEROWZSTRWXGI-HVATVPOCSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/78a1b071-8006-46a6-9508-41cba5d7964f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C30H56O3Si2
MW: 520,936
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2827
Num Peaks: 369
 70 28; 71 25; 72 100; 76 263; 77 342; 
 78 58; 79 582; 80 92; 81 834; 82 89; 
 83 263; 84 26; 85 130; 86 32; 88 20; 
 89 100; 90 17; 91 589; 92 109; 93 688; 
 94 193; 95 632; 96 73; 97 110; 98 17; 
 99 41; 100 8; 101 103; 102 24; 103 74; 
 104 33; 105 657; 106 219; 107 597; 108 191; 
 109 334; 110 50; 111 87; 112 15; 113 40; 
 114 11; 115 108; 116 127; 117 1000; 118 149; 
 119 441; 120 164; 121 354; 122 134; 123 142; 
 124 34; 125 50; 126 16; 127 43; 128 57; 
 129 783; 130 130; 131 367; 132 237; 133 402; 
 134 192; 135 346; 136 63; 137 52; 138 12; 
 139 14; 140 5; 141 54; 142 88; 143 125; 
 144 41; 145 671; 146 128; 150 39; 151 32; 
 152 10; 153 14; 154 9; 155 94; 156 31; 
 157 97; 158 29; 159 349; 160 128; 161 318; 
 162 176; 163 123; 164 22; 165 26; 166 8; 
 167 13; 168 62; 169 36; 170 20; 171 60; 
 172 21; 173 233; 174 100; 175 159; 176 94; 
 177 78; 178 19; 179 18; 180 7; 181 14; 
 182 10; 183 32; 184 9; 185 55; 186 19; 
 187 107; 188 56; 189 91; 190 22; 191 26; 
 192 6; 193 6; 194 3; 195 9; 196 7; 
 197 17; 198 7; 199 58; 200 27; 201 137; 
 202 67; 203 86; 204 125; 205 44; 206 16; 
 207 12; 208 5; 209 6; 210 3; 211 13; 
 212 75; 213 81; 214 40; 215 560; 216 213; 
 217 198; 218 50; 219 20; 220 4; 221 5; 
 222 2; 223 4; 224 3; 225 12; 226 5; 
 227 31; 228 12; 229 85; 230 154; 231 56; 
 232 10; 233 5; 234 2; 235 3; 236 1; 
 237 4; 238 2; 239 9; 240 3; 241 22; 
 242 11; 243 25; 244 12; 245 26; 246 9; 
 247 6; 248 2; 249 2; 250 1; 251 4; 
 252 2; 253 13; 254 5; 255 29; 256 26; 
 257 536; 258 118; 259 17; 260 3; 261 3; 
 262 1; 263 3; 264 1; 265 7; 266 35; 
 267 20; 268 6; 269 11; 270 4; 271 10; 
 272 4; 273 9; 274 3; 275 3; 276 1; 
 277 1; 278 1; 279 6; 280 6; 281 7; 
 282 2; 283 13; 284 7; 285 14; 286 14; 
 287 6; 288 2; 289 1; 290 1; 291 3; 
 292 2; 293 3; 294 1; 295 2; 296 1; 
 297 11; 298 9; 299 72; 300 19; 301 5; 
 302 1; 303 1; 304 1; 305 8; 306 4; 
 307 12; 308 6; 309 3; 310 1; 311 1; 
 312 2; 313 2; 314 1; 316 0; 317 1; 
 318 1; 319 6; 320 16; 321 13; 322 10; 
 323 33; 324 14; 325 31; 326 10; 327 2; 
 328 0; 329 1; 330 0; 331 1; 332 1; 
 333 2; 334 7; 335 4; 336 2; 337 1; 
 338 1; 339 1; 340 6; 341 14; 342 5; 
 343 2; 344 0; 345 4; 346 2; 347 3; 
 348 2; 349 1; 350 0; 351 0; 352 0; 
 355 0; 357 1; 359 2; 360 2; 361 3; 
 362 2; 363 1; 364 1; 366 0; 367 0; 
 368 1; 369 0; 370 0; 372 0; 373 9; 
 374 7; 375 9; 376 21; 377 11; 378 3; 
 379 1; 380 0; 381 0; 382 0; 383 0; 
 385 0; 387 1; 388 4; 389 4; 390 3; 
 391 1; 392 1; 393 0; 394 1; 395 0; 
 396 0; 397 0; 398 1; 399 1; 400 1; 
 401 1; 402 3; 403 1; 404 0; 405 0; 
 409 0; 410 0; 412 1; 413 1; 414 5; 
 415 63; 416 54; 417 17; 418 4; 419 1; 
 420 1; 421 0; 422 0; 423 1; 424 0; 
 426 0; 429 8; 430 130; 431 79; 432 24; 
 433 6; 434 1; 436 0; 449 0; 451 1; 
 452 0; 462 0; 463 7; 464 5; 465 2; 
 474 0; 488 1; 489 2; 490 3; 491 1; 
 492 0; 504 5; 505 36; 506 27; 507 11; 
 508 3; 509 0; 510 0; 519 2; 520 8; 
 521 6; 522 2; 523 0; 559 0; 

Name: M000000_A329008-101-xxx_NA_1095974,88_PRED_MDN35_FAME_Melezitose_2_xTMS
Synon: MST N: Melezitose_2_xTMS
Synon: RI: 1095974,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A329008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A329008-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0800973d-2bc7-4161-95e9-d240741a700d.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2828
Num Peaks: 153
 70 6; 76 21; 77 21; 78 3; 79 3; 
 81 36; 82 3; 83 6; 85 21; 87 15; 
 88 18; 89 54; 90 3; 91 18; 97 33; 
 99 15; 101 75; 103 1000; 104 90; 105 45; 
 106 3; 109 15; 111 12; 113 21; 117 413; 
 118 24; 119 24; 120 3; 125 3; 127 27; 
 129 416; 130 45; 131 105; 132 75; 133 102; 
 134 15; 135 9; 139 6; 141 12; 143 96; 
 145 201; 150 9; 151 9; 153 6; 155 99; 
 157 105; 158 18; 159 27; 160 3; 161 12; 
 163 18; 165 3; 167 3; 169 114; 170 21; 
 171 54; 172 6; 173 30; 174 6; 175 18; 
 176 3; 177 15; 181 3; 183 36; 184 3; 
 185 15; 187 12; 189 132; 191 177; 192 18; 
 193 15; 194 3; 197 3; 199 42; 200 9; 
 201 15; 204 434; 205 93; 206 36; 207 12; 
 211 3; 213 3; 215 21; 217 641; 218 159; 
 219 111; 220 21; 221 24; 222 3; 223 3; 
 227 6; 229 15; 231 93; 232 18; 233 39; 
 234 9; 235 3; 241 6; 243 144; 244 30; 
 245 51; 246 9; 247 24; 248 6; 249 3; 
 255 6; 257 36; 259 81; 260 18; 261 9; 
 263 12; 265 6; 271 81; 272 21; 273 63; 
 274 9; 275 9; 277 3; 287 3; 289 201; 
 290 39; 291 51; 292 12; 293 12; 294 3; 
 303 3; 304 3; 305 21; 306 12; 307 9; 
 317 15; 318 3; 319 21; 320 6; 321 3; 
 331 42; 332 15; 333 12; 334 3; 345 9; 
 347 3; 361 356; 362 102; 363 60; 364 12; 
 365 18; 366 3; 367 3; 378 3; 379 9; 
 380 3; 407 3; 451 3; 

Name: M000000_A330001-101-xxx_NA_1095437,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1095437,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A330001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A330001-101-xxx_
Synon: MST SEL MASS: 307|219|280|324|191
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/709155c6-094e-42d2-bcc5-6548fa667a57.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2829
Num Peaks: 68
 70 90; 72 156; 83 148; 84 33; 89 115; 
 91 57; 93 57; 99 164; 101 189; 102 49; 
 103 164; 111 74; 115 189; 116 90; 117 156; 
 127 213; 128 41; 129 270; 130 66; 131 98; 
 133 197; 135 131; 136 25; 141 82; 142 82; 
 143 107; 145 49; 151 279; 152 49; 154 33; 
 155 115; 156 74; 157 41; 163 98; 166 557; 
 167 197; 168 131; 169 66; 183 98; 189 33; 
 191 549; 192 107; 193 115; 201 25; 214 25; 
 219 1000; 220 172; 233 49; 236 41; 239 74; 
 249 57; 255 115; 256 213; 257 123; 258 33; 
 259 49; 280 443; 285 123; 287 41; 291 66; 
 292 98; 293 90; 307 836; 308 254; 309 74; 
 324 328; 325 74; 499 16; 

Name: M000000_A330002-101-xxx_NA_1097413,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1097413,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A330002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A330002-101-xxx_
Synon: MST SEL MASS: 484|393|255|129|379
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/dffb6c41-214f-475a-9d34-31afa427db5f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2830
Num Peaks: 226
 72 24; 76 119; 77 103; 78 71; 79 395; 
 80 47; 81 577; 82 36; 83 1000; 84 63; 
 89 43; 91 435; 92 55; 93 395; 94 71; 
 95 281; 96 43; 97 142; 101 47; 102 20; 
 103 111; 104 43; 105 312; 106 103; 107 241; 
 108 63; 109 162; 110 24; 111 16; 115 71; 
 117 75; 118 43; 119 174; 120 91; 121 138; 
 122 47; 123 51; 124 24; 128 32; 129 632; 
 130 107; 131 202; 132 32; 133 281; 134 51; 
 135 79; 137 51; 139 71; 141 16; 142 59; 
 143 134; 144 51; 145 182; 146 36; 150 32; 
 151 20; 153 36; 155 71; 156 40; 157 111; 
 158 51; 159 186; 160 36; 161 47; 165 16; 
 169 190; 170 40; 171 63; 172 16; 173 71; 
 174 20; 177 36; 180 16; 181 24; 182 20; 
 183 16; 185 47; 186 20; 187 28; 188 28; 
 189 63; 190 16; 191 59; 196 32; 197 32; 
 199 51; 200 24; 201 40; 202 16; 204 59; 
 205 59; 206 28; 207 40; 208 28; 209 20; 
 210 24; 211 43; 212 16; 213 47; 214 43; 
 215 186; 216 119; 217 455; 219 36; 225 20; 
 226 16; 227 28; 228 16; 229 20; 231 28; 
 232 174; 233 51; 237 24; 239 24; 240 20; 
 241 24; 242 16; 243 83; 244 43; 245 32; 
 246 16; 249 28; 250 16; 253 55; 254 16; 
 255 123; 256 51; 257 47; 261 32; 262 67; 
 271 67; 272 36; 273 20; 275 24; 276 32; 
 282 40; 283 16; 285 24; 287 16; 289 16; 
 290 43; 291 20; 294 20; 296 16; 300 20; 
 301 28; 302 16; 304 16; 305 59; 306 71; 
 307 43; 309 24; 310 20; 316 16; 318 16; 
 319 20; 320 83; 321 182; 322 59; 327 16; 
 329 16; 330 20; 331 24; 333 20; 334 40; 
 336 16; 344 20; 345 20; 346 16; 348 20; 
 351 24; 355 32; 358 24; 360 24; 361 107; 
 362 51; 363 20; 364 16; 369 20; 374 16; 
 375 16; 378 24; 379 43; 384 32; 392 28; 
 393 292; 394 190; 395 99; 396 24; 403 16; 
 408 20; 411 20; 415 20; 417 16; 418 16; 
 419 20; 424 16; 433 20; 446 20; 447 20; 
 450 123; 451 71; 452 32; 455 16; 459 32; 
 460 24; 470 16; 473 24; 474 24; 475 16; 
 481 16; 483 16; 484 87; 485 67; 486 24; 
 488 16; 489 16; 500 16; 501 16; 503 16; 
 505 16; 511 20; 513 16; 519 16; 524 20; 
 534 16; 

Name: M000000_A330003-101-xxx_NA_1097460,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1097460,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A330003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A330003-101-xxx_
Synon: MST SEL MASS: 486|257|345|374|215
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4523c16a-9231-482a-aebc-a87b1fb979d3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2831
Num Peaks: 162
 70 118; 71 400; 76 100; 77 132; 79 412; 
 81 949; 82 206; 83 1000; 84 152; 85 267; 
 91 294; 92 52; 93 522; 94 147; 95 681; 
 96 181; 97 630; 98 88; 99 96; 101 39; 
 105 312; 106 98; 107 576; 108 118; 109 465; 
 110 176; 111 132; 113 57; 117 199; 119 280; 
 120 64; 121 483; 122 220; 123 470; 124 133; 
 125 42; 127 69; 129 201; 131 139; 133 416; 
 135 527; 136 73; 137 314; 138 83; 139 49; 
 141 64; 142 51; 143 150; 150 32; 151 90; 
 152 24; 155 61; 157 54; 159 184; 160 34; 
 161 429; 162 74; 163 128; 164 25; 165 93; 
 166 71; 169 52; 171 34; 172 30; 173 106; 
 175 223; 176 86; 177 69; 179 68; 180 64; 
 181 32; 182 39; 183 59; 185 37; 186 19; 
 187 108; 188 24; 189 117; 191 71; 194 49; 
 195 42; 196 71; 199 39; 201 172; 202 32; 
 203 73; 213 69; 214 32; 215 184; 216 59; 
 217 100; 219 27; 227 49; 228 17; 229 113; 
 230 30; 231 46; 233 37; 234 20; 235 19; 
 241 64; 242 35; 243 66; 244 15; 245 34; 
 247 25; 255 262; 256 59; 257 615; 258 123; 
 259 30; 269 103; 270 29; 271 29; 283 101; 
 284 61; 285 101; 286 25; 289 15; 297 19; 
 303 14; 304 34; 305 32; 306 12; 311 15; 
 317 49; 318 24; 319 15; 331 62; 332 74; 
 333 22; 344 66; 345 336; 346 181; 347 47; 
 353 311; 354 113; 357 56; 359 86; 360 30; 
 373 61; 374 213; 375 56; 376 15; 381 44; 
 382 15; 388 62; 429 144; 430 57; 431 17; 
 443 14; 467 54; 468 17; 471 100; 472 35; 
 483 44; 486 346; 487 132; 488 61; 543 12; 
 557 35; 572 24; 

Name: M000568_A330004-101-xxx_NA_1097089,12_PRED_MDN35_FAME_Tritriacontane, n-
Synon: MST N: Tritriacontane, n-
Synon: RI: 1097089,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A330004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A330004-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|464
Synon: METB: M000568_n-_preferred
Synon: METB N: CH3-[CH2]31-CH3
Synon: METB N: n-tritriacontane
Synon: METB N: tritriacontane
Synon: METB N: Tritriacontane
Synon: METB N: Tritriacontane, n-
Synon: METB CAS: 630-05-7
Synon: METB KEGG: C08393
Synon: METB InChI: InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3
Synon: METB InChIKey: SUJUOAZFECLBOA-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cecccea9-6b77-414a-955b-ad9fb092c211.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C33H68
MW: 464,894
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2832
Num Peaks: 86
 70 131; 71 1000; 72 59; 81 25; 82 51; 
 83 191; 84 74; 85 695; 86 42; 95 11; 
 96 36; 97 188; 98 55; 99 297; 100 21; 
 109 9; 110 20; 111 111; 112 45; 113 195; 
 114 15; 123 5; 124 15; 125 61; 126 37; 
 127 146; 128 14; 138 12; 139 30; 140 31; 
 141 111; 142 11; 152 7; 153 19; 154 26; 
 155 85; 156 9; 166 6; 167 11; 168 22; 
 169 67; 170 7; 180 5; 181 7; 182 19; 
 183 55; 184 6; 194 4; 195 5; 196 17; 
 197 42; 198 6; 209 4; 210 15; 211 37; 
 212 5; 224 12; 225 31; 226 5; 238 10; 
 239 26; 240 4; 252 9; 253 22; 254 4; 
 266 7; 267 19; 268 4; 281 25; 294 6; 
 295 15; 308 4; 309 12; 322 4; 323 10; 
 336 4; 337 9; 350 4; 351 7; 365 7; 
 378 4; 379 7; 393 6; 407 6; 421 4; 
 464 6; 

Name: M001144_A330005-101-xxx_NA_1157942,62_TRUE_MDN35_FAME_Pregn-4-ene-11beta-17alpha-diol-3-20-dione (2MEOX) (1TMS) MP
Synon: MST N: Pregn-4-ene-11beta-17alpha-diol-3-20-dione (2MEOX) (1TMS) MP
Synon: RI: 1157942,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A330005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A330005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001144_NA_correct
Synon: METB N: Pregn-4-ene-11beta-17alpha-diol-3-20-dione
Synon: METB KEGG: C05497
Synon: METB InChI: InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1
Synon: METB InChIKey: LCZBQMKVFQNSJR-UJPCIWJBSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d889416d-4171-4f79-a327-166aec27de05.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H44N2O4Si
MW: 476,725
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2833
Num Peaks: 312
 70 188; 71 119; 72 282; 76 79; 77 441; 
 79 579; 80 170; 81 219; 82 135; 83 74; 
 84 89; 85 77; 86 1000; 87 84; 88 24; 
 89 131; 90 38; 91 862; 92 181; 93 399; 
 94 166; 95 163; 96 154; 97 116; 98 153; 
 99 58; 100 148; 101 64; 102 46; 103 223; 
 104 160; 105 480; 106 200; 107 186; 108 147; 
 109 89; 110 105; 111 50; 112 67; 113 30; 
 114 34; 115 215; 116 209; 117 320; 118 228; 
 119 283; 120 322; 121 153; 122 121; 123 75; 
 124 58; 125 48; 126 48; 127 77; 128 222; 
 129 243; 130 178; 131 289; 132 184; 133 171; 
 134 148; 135 114; 136 89; 137 101; 138 56; 
 139 41; 140 28; 141 102; 142 122; 143 331; 
 144 191; 145 188; 146 171; 150 79; 151 114; 
 152 141; 153 162; 154 74; 155 114; 156 104; 
 157 128; 158 122; 159 85; 160 99; 161 62; 
 162 49; 163 36; 164 56; 165 86; 166 64; 
 167 76; 168 66; 169 100; 170 135; 171 87; 
 172 138; 173 61; 174 37; 175 28; 176 60; 
 177 46; 178 52; 179 60; 180 44; 181 84; 
 182 73; 183 78; 184 87; 185 60; 186 52; 
 187 31; 188 30; 189 27; 190 61; 191 78; 
 192 53; 193 155; 194 75; 195 87; 196 66; 
 197 70; 198 56; 199 30; 200 24; 201 17; 
 202 40; 203 25; 204 33; 205 34; 206 39; 
 207 191; 208 84; 209 79; 210 65; 211 46; 
 212 47; 213 24; 214 21; 215 13; 216 24; 
 217 22; 218 23; 219 38; 220 33; 221 101; 
 222 65; 223 72; 224 87; 225 50; 226 50; 
 227 22; 228 19; 229 11; 230 13; 231 20; 
 232 22; 233 31; 234 38; 235 33; 236 123; 
 237 59; 238 97; 239 69; 240 70; 241 19; 
 242 21; 243 11; 244 19; 245 44; 246 27; 
 247 47; 248 33; 249 33; 250 47; 251 34; 
 252 26; 253 42; 254 24; 255 20; 256 44; 
 257 15; 258 19; 259 13; 260 19; 261 18; 
 262 28; 263 25; 264 44; 265 45; 266 27; 
 267 29; 268 24; 269 15; 270 23; 271 24; 
 272 19; 273 17; 274 19; 275 10; 276 9; 
 277 14; 278 20; 279 16; 280 23; 281 45; 
 282 31; 283 17; 284 10; 285 4; 286 5; 
 287 2; 288 26; 289 23; 290 24; 291 37; 
 292 33; 293 11; 294 10; 295 16; 296 23; 
 297 9; 298 10; 299 4; 300 2; 303 2; 
 305 33; 306 47; 307 29; 308 13; 309 21; 
 310 9; 311 8; 312 6; 313 9; 314 8; 
 315 5; 316 2; 320 3; 321 3; 322 5; 
 323 37; 324 40; 325 26; 326 12; 327 28; 
 328 9; 329 4; 330 4; 331 2; 337 69; 
 338 39; 339 12; 340 4; 341 20; 342 8; 
 343 4; 344 2; 346 1; 348 2; 353 2; 
 354 4; 355 178; 356 60; 357 12; 358 3; 
 359 0; 362 5; 363 1; 365 0; 370 0; 
 371 2; 372 1; 373 1; 376 1; 383 1; 
 385 2; 386 1; 388 2; 396 1; 401 7; 
 402 2; 403 4; 414 2; 415 15; 416 10; 
 417 3; 418 1; 425 1; 427 4; 428 4; 
 429 5; 430 1; 432 0; 442 0; 443 10; 
 444 16; 445 131; 446 93; 447 33; 448 7; 
 449 1; 458 1; 459 0; 460 0; 461 3; 
 463 0; 475 8; 476 32; 477 21; 478 5; 
 491 1; 549 4; 

Name: M001156_A330006-101-xxx_NA_1093136,38_TRUE_MDN35_FAME_Cholesterol, 22(S)-hydroxy- (2TMS)
Synon: MST N: Cholesterol, 22(S)-hydroxy- (2TMS)
Synon: RI: 1093136,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A330006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A330006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001156_NA_correct
Synon: METB N: Cholesterol, 22(S)-hydroxy-
Synon: METB KEGG: C05502
Synon: METB InChI: InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20?,21-,22+,23-,24-,25-,26-,27+/m0/s1
Synon: METB InChIKey: RZPAXNJLEKLXNO-WRCVHJQOSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9992d5c3-ce0b-4b41-9bd8-f1801b7ca73c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C33H62O2Si2
MW: 547,016
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2834
Num Peaks: 307
 71 6; 72 6; 76 16; 79 32; 80 4; 
 81 60; 82 6; 83 518; 84 46; 85 7; 
 86 1; 87 3; 88 1; 89 9; 90 1; 
 91 49; 92 9; 93 46; 94 9; 95 40; 
 96 3; 97 5; 98 1; 99 4; 100 1; 
 101 17; 102 2; 103 64; 104 11; 105 81; 
 106 16; 107 51; 108 8; 109 23; 110 4; 
 111 5; 112 1; 113 4; 114 2; 115 35; 
 116 13; 117 39; 118 13; 119 66; 120 34; 
 121 33; 122 7; 123 10; 124 2; 125 3; 
 126 2; 127 6; 128 10; 129 146; 130 36; 
 131 62; 132 20; 133 58; 134 12; 135 17; 
 136 4; 137 5; 138 2; 139 2; 140 1; 
 141 10; 142 9; 143 33; 144 19; 145 48; 
 146 10; 150 2; 151 2; 152 1; 153 2; 
 154 2; 155 7; 156 5; 157 28; 158 9; 
 159 35; 160 8; 161 8; 162 1; 163 3; 
 164 1; 165 2; 166 0; 167 2; 168 1; 
 169 5; 170 2; 171 9; 172 27; 173 1000; 
 174 185; 175 62; 176 7; 177 2; 178 1; 
 179 3; 180 2; 181 4; 182 3; 183 7; 
 184 2; 185 13; 186 6; 187 11; 188 3; 
 189 5; 190 2; 191 2; 192 1; 193 2; 
 194 2; 195 5; 196 3; 197 14; 198 4; 
 199 14; 200 6; 201 8; 202 2; 203 3; 
 204 1; 205 2; 206 1; 209 2; 210 1; 
 211 11; 212 4; 213 14; 214 7; 215 10; 
 216 3; 217 2; 218 1; 219 2; 220 1; 
 221 1; 222 0; 223 1; 225 4; 226 1; 
 227 6; 228 2; 229 3; 231 1; 233 1; 
 234 0; 235 1; 236 0; 237 1; 238 0; 
 239 5; 240 2; 241 4; 242 2; 243 1; 
 244 0; 245 2; 246 1; 247 1; 248 0; 
 250 0; 252 1; 253 14; 254 3; 255 13; 
 256 3; 257 1; 258 0; 260 0; 261 1; 
 263 0; 265 0; 267 1; 268 1; 269 1; 
 270 1; 271 0; 273 0; 275 1; 276 0; 
 277 1; 278 0; 280 0; 282 0; 283 1; 
 284 4; 285 1; 286 1; 287 1; 288 1; 
 289 0; 292 0; 293 0; 294 0; 295 18; 
 296 5; 297 1; 299 0; 301 1; 303 0; 
 304 0; 305 0; 307 0; 309 0; 310 0; 
 311 0; 314 0; 315 0; 316 0; 318 0; 
 320 0; 321 0; 323 0; 325 0; 328 0; 
 329 1; 331 0; 333 0; 343 6; 344 3; 
 345 1; 346 1; 347 0; 348 0; 351 2; 
 352 1; 353 0; 354 0; 356 0; 357 0; 
 358 0; 359 0; 360 0; 365 3; 366 2; 
 367 1; 368 0; 369 0; 370 0; 372 0; 
 373 0; 374 1; 375 0; 382 0; 383 0; 
 385 5; 386 2; 387 1; 389 0; 390 0; 
 391 0; 392 0; 399 0; 403 0; 409 0; 
 413 0; 416 0; 417 0; 422 0; 423 0; 
 424 0; 425 0; 426 0; 428 0; 439 0; 
 440 0; 441 3; 442 2; 443 1; 444 0; 
 447 0; 450 0; 454 0; 455 3; 456 3; 
 457 1; 458 0; 459 0; 475 3; 476 2; 
 477 1; 478 0; 479 0; 482 0; 490 0; 
 510 0; 513 0; 528 0; 530 0; 531 1; 
 532 1; 534 0; 537 0; 544 0; 545 1; 
 546 0; 547 0; 548 0; 558 0; 563 0; 
 569 0; 593 0; 

Name: M000000_A331001-101-xxx_NA_1092747,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1092747,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A331001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A331001-101-xxx_
Synon: MST SEL MASS: 313|229|145|129|155
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7f56c5e7-b567-4bb0-9bda-592e076624a1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2836
Num Peaks: 331
 70 166; 71 749; 72 82; 76 92; 77 121; 
 79 96; 80 18; 81 370; 82 47; 83 332; 
 84 154; 85 343; 86 21; 87 23; 88 3; 
 89 53; 90 27; 91 132; 93 113; 95 287; 
 96 80; 97 133; 98 51; 99 142; 100 43; 
 101 52; 102 27; 103 263; 104 11; 105 102; 
 106 48; 107 83; 108 11; 109 81; 110 36; 
 111 44; 112 34; 113 77; 115 111; 116 70; 
 117 199; 118 39; 119 107; 120 25; 121 74; 
 122 20; 123 42; 124 23; 125 64; 126 31; 
 127 64; 128 72; 129 979; 130 186; 131 360; 
 132 70; 133 123; 135 25; 136 25; 137 59; 
 139 27; 140 3; 141 134; 142 74; 143 199; 
 144 71; 145 1000; 146 152; 151 5; 152 30; 
 153 30; 154 65; 155 382; 156 71; 157 205; 
 158 63; 159 139; 160 43; 161 18; 162 9; 
 163 7; 165 54; 166 13; 167 49; 168 24; 
 169 114; 170 29; 171 94; 172 35; 173 17; 
 174 6; 176 13; 177 11; 178 16; 180 26; 
 181 84; 182 38; 183 99; 184 31; 185 63; 
 187 24; 188 42; 189 75; 190 16; 191 21; 
 193 6; 194 10; 195 77; 196 37; 197 80; 
 198 22; 199 73; 200 25; 201 35; 207 26; 
 209 42; 210 46; 211 90; 212 32; 213 77; 
 214 40; 215 25; 216 12; 218 18; 219 7; 
 222 16; 223 37; 224 24; 225 27; 226 14; 
 227 37; 228 25; 229 379; 230 87; 231 27; 
 232 7; 235 15; 237 53; 238 33; 239 54; 
 240 18; 241 3; 243 9; 245 31; 246 22; 
 247 16; 248 16; 250 9; 251 33; 252 16; 
 253 126; 254 39; 255 27; 257 11; 259 17; 
 260 9; 261 12; 264 8; 266 15; 267 5; 
 268 3; 271 21; 274 19; 275 24; 276 20; 
 277 35; 278 21; 279 16; 280 5; 283 15; 
 285 9; 286 9; 291 17; 292 6; 293 10; 
 294 4; 297 7; 298 10; 299 11; 300 7; 
 301 72; 302 27; 303 7; 305 6; 306 8; 
 307 40; 308 21; 309 6; 313 98; 314 40; 
 315 8; 319 10; 320 10; 322 18; 323 12; 
 325 9; 326 13; 327 37; 328 20; 329 29; 
 330 16; 332 14; 333 36; 334 6; 336 13; 
 337 65; 338 16; 341 21; 345 5; 346 18; 
 347 10; 348 10; 349 3; 350 14; 351 7; 
 352 24; 353 11; 359 3; 360 14; 361 15; 
 362 25; 363 82; 364 24; 365 3; 366 10; 
 367 13; 370 3; 371 5; 373 11; 377 17; 
 378 31; 379 5; 380 12; 381 19; 382 5; 
 383 27; 384 16; 385 27; 386 7; 388 3; 
 391 14; 395 13; 397 11; 401 13; 402 3; 
 408 6; 409 4; 410 18; 414 3; 417 7; 
 422 16; 425 7; 426 21; 427 21; 429 5; 
 432 10; 439 12; 440 27; 442 11; 443 9; 
 446 11; 447 13; 449 21; 450 29; 453 3; 
 456 6; 459 6; 463 3; 465 12; 466 42; 
 467 25; 468 38; 469 35; 470 5; 471 14; 
 472 15; 473 4; 475 31; 476 24; 480 13; 
 489 23; 490 4; 491 8; 494 5; 495 20; 
 497 14; 498 8; 500 16; 501 3; 502 7; 
 503 25; 508 7; 509 12; 511 5; 512 8; 
 514 16; 515 10; 516 10; 518 11; 521 17; 
 522 15; 524 12; 525 11; 526 4; 527 4; 
 528 13; 535 26; 538 4; 540 16; 542 14; 
 543 21; 544 17; 545 5; 550 3; 551 5; 
 553 4; 556 10; 559 5; 564 3; 569 5; 
 573 3; 575 7; 580 10; 583 9; 585 6; 
 589 9; 590 10; 593 5; 595 4; 597 5; 
 598 7; 

Name: M000000_A331002-101-xxx_NA_1098636,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1098636,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A331002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A331002-101-xxx_
Synon: MST SEL MASS: 218|203|129|103|163
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c0a53b51-d565-4249-8fb1-3ff42906b325.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2837
Num Peaks: 81
 70 43; 71 204; 72 33; 76 28; 77 21; 
 82 12; 84 30; 85 105; 87 26; 89 55; 
 90 9; 95 64; 97 62; 98 37; 99 33; 
 101 109; 102 22; 103 589; 104 55; 108 1; 
 109 20; 111 37; 112 4; 113 47; 114 5; 
 115 46; 116 24; 117 33; 118 3; 125 6; 
 128 16; 129 1000; 130 148; 131 145; 132 17; 
 133 69; 137 6; 145 31; 146 19; 151 6; 
 159 8; 163 55; 164 3; 174 18; 175 29; 
 177 24; 178 5; 179 27; 182 12; 185 4; 
 191 133; 192 35; 193 28; 201 29; 203 210; 
 204 40; 205 8; 215 3; 218 586; 219 132; 
 220 46; 237 6; 238 2; 257 9; 277 1; 
 278 7; 337 3; 348 2; 365 2; 367 1; 
 387 5; 425 24; 426 13; 427 3; 483 5; 
 484 30; 486 3; 494 1; 501 2; 572 1; 
 592 2; 

Name: M000813_A331003-101-xxx_NA_1113100_TRUE_MDN35_FAME_Lanosterol, 24,25-dihydro- (1TMS)
Synon: MST N: Lanosterol, 24,25-dihydro- (1TMS)
Synon: RI: 1113100
Synon: RI MDN35 FAME: TRUE
Synon: MST: A331003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A331003-101-xxx_
Synon: MST SEL MASS: 395|485|500|129|187
Synon: METB: M000813_3.beta._preferred
Synon: METB N: 17-(1,5-Dimethyl-hexyl)-4,4,10,13,14-pentamethyl-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol(24,25-dihydrolanosterol)
Synon: METB N: Lanost-8-en-3-beta-ol
Synon: METB N: Lanosterol, 24,25-dihydro-
Synon: METB CAS: 79-62-9
Synon: METB KEGG: C05109
Synon: METB InChI: InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25?,26+,28-,29-,30+/m1/s1
Synon: METB InChIKey: MBZYKEVPFYHDOH-XCEBNUDKSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f896ed59-8c14-4cdf-affe-494c69530bbd.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C33H60OSi
MW: 500,916
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2838
Num Peaks: 147
 70 49; 71 212; 76 47; 77 44; 79 97; 
 81 158; 82 12; 83 222; 84 20; 85 38; 
 91 111; 93 133; 95 324; 97 104; 98 11; 
 99 11; 101 22; 103 23; 105 148; 107 154; 
 109 153; 110 16; 111 60; 112 6; 113 7; 
 115 21; 117 83; 119 161; 121 123; 122 30; 
 123 66; 124 12; 125 19; 129 292; 130 45; 
 131 93; 133 114; 135 160; 136 27; 137 29; 
 139 9; 141 20; 143 71; 145 128; 152 18; 
 153 11; 155 17; 157 84; 158 42; 159 95; 
 160 20; 161 96; 163 40; 164 13; 165 30; 
 169 22; 171 66; 173 89; 174 28; 175 79; 
 177 18; 183 22; 185 38; 187 128; 188 20; 
 189 70; 195 16; 197 20; 199 40; 200 12; 
 201 46; 203 28; 205 16; 207 45; 211 20; 
 212 12; 213 54; 214 27; 215 80; 216 12; 
 217 18; 219 24; 221 18; 225 35; 227 98; 
 229 69; 230 13; 231 14; 233 13; 235 6; 
 241 75; 242 26; 243 32; 245 11; 246 10; 
 253 16; 255 56; 256 13; 257 14; 259 30; 
 261 11; 269 27; 270 10; 271 13; 272 9; 
 273 30; 274 20; 275 13; 281 20; 282 8; 
 283 30; 284 6; 285 15; 287 10; 297 21; 
 298 8; 299 17; 301 8; 311 9; 313 27; 
 325 18; 327 17; 328 7; 329 5; 339 13; 
 345 6; 352 19; 353 26; 354 9; 367 16; 
 368 8; 369 8; 371 12; 379 8; 380 7; 
 393 5; 395 1000; 396 293; 397 44; 410 16; 
 411 7; 485 199; 486 79; 487 20; 500 121; 
 501 47; 502 15; 

Name: M000000_A331004-101-xxx_NA_1097855,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1097855,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A331004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A331004-101-xxx_
Synon: MST SEL MASS: 91|204|469|217|361
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/59187e90-0d6b-4e6f-88f8-a65ad3e71695.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2839
Num Peaks: 42
 71 30; 72 20; 85 30; 91 258; 101 20; 
 103 70; 117 40; 129 108; 130 10; 131 10; 
 133 10; 157 10; 169 30; 173 10; 189 30; 
 191 60; 192 10; 193 10; 204 1000; 205 188; 
 206 30; 207 40; 209 30; 215 10; 217 168; 
 218 40; 219 20; 221 10; 231 20; 243 20; 
 271 20; 291 10; 305 20; 317 10; 319 10; 
 331 10; 361 60; 362 20; 363 10; 379 10; 
 469 30; 470 10; 

Name: M000000_A331006-101-xxx_NA_1101089_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1101089
Synon: RI MDN35 FAME: PRED
Synon: MST: A331006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A331006-101-xxx_
Synon: MST SEL MASS: 217|361|271|243|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f820c249-6b28-4f6d-b825-8fe43bc609f2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2840
Num Peaks: 34
 77 186; 79 517; 100 112; 103 851; 104 74; 
 117 186; 129 372; 131 149; 133 223; 135 149; 
 155 112; 157 112; 169 297; 189 112; 191 223; 
 193 149; 204 186; 205 112; 207 372; 208 74; 
 217 591; 218 112; 221 112; 229 74; 231 74; 
 243 186; 271 223; 281 112; 319 74; 331 74; 
 341 74; 361 1000; 362 297; 363 149; 

Name: M001157_A331007-101-xxx_NA_1120903,12_TRUE_MDN35_FAME_Cholesterol-5beta,6beta-epoxide (1TMS)
Synon: MST N: Cholesterol-5beta,6beta-epoxide (1TMS)
Synon: RI: 1120903,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A331007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A331007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001157_NA_correct
Synon: METB N: Cholesterol-5beta,6beta-epoxide
Synon: METB KEGG: C05418
Synon: METB InChI: InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24?,25-,26-,27?/m1/s1
Synon: METB InChIKey: PRYIJAGAEJZDBO-XXGHXXDPSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3ea4bf97-b48b-438c-9f55-174911163652.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C30H54O2Si
MW: 474,835
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2841
Num Peaks: 356
 70 126; 71 478; 72 59; 76 138; 77 542; 
 78 110; 79 871; 80 135; 81 983; 82 147; 
 83 348; 84 41; 85 110; 86 13; 87 24; 
 88 6; 89 59; 90 14; 91 904; 92 193; 
 93 1000; 94 328; 95 991; 96 735; 97 231; 
 98 25; 99 44; 100 6; 101 232; 102 33; 
 103 114; 104 42; 105 780; 106 164; 107 577; 
 108 272; 109 431; 110 260; 111 136; 112 17; 
 113 33; 114 8; 115 142; 116 87; 117 276; 
 118 139; 119 416; 120 241; 121 409; 122 220; 
 123 447; 124 61; 125 47; 126 11; 127 58; 
 128 80; 129 378; 130 105; 131 349; 132 101; 
 133 362; 134 224; 135 469; 136 187; 137 117; 
 138 24; 139 26; 140 9; 141 74; 142 73; 
 143 271; 144 95; 145 288; 146 85; 150 53; 
 151 58; 152 23; 153 29; 154 19; 155 173; 
 156 103; 157 200; 158 125; 159 267; 160 85; 
 161 189; 162 62; 163 171; 164 51; 165 53; 
 166 14; 167 32; 168 38; 169 145; 170 52; 
 171 112; 172 49; 173 103; 174 38; 175 111; 
 176 47; 177 70; 178 21; 179 36; 180 16; 
 181 157; 182 77; 183 120; 184 39; 185 92; 
 186 77; 187 73; 188 22; 189 51; 190 18; 
 191 37; 192 12; 193 40; 194 13; 195 30; 
 196 16; 197 231; 198 66; 199 86; 200 59; 
 201 88; 202 24; 203 40; 204 12; 205 20; 
 206 26; 207 22; 208 8; 209 14; 210 9; 
 211 123; 212 39; 213 54; 214 15; 215 33; 
 216 18; 217 35; 218 10; 219 28; 220 10; 
 221 17; 222 7; 223 10; 224 6; 225 23; 
 226 23; 227 41; 228 11; 229 35; 230 11; 
 231 15; 232 7; 233 16; 234 5; 235 8; 
 236 3; 237 7; 238 3; 239 17; 240 6; 
 241 10; 242 3; 243 26; 244 11; 245 19; 
 246 16; 247 42; 248 13; 249 19; 250 5; 
 251 11; 252 5; 253 49; 254 14; 255 14; 
 256 4; 257 6; 258 3; 259 13; 260 12; 
 261 12; 262 8; 263 5; 264 2; 265 2; 
 266 1; 267 3; 268 1; 269 3; 270 2; 
 271 28; 272 9; 273 15; 274 16; 275 23; 
 276 8; 277 4; 278 1; 279 1; 280 1; 
 281 5; 282 2; 283 2; 284 1; 285 4; 
 286 2; 287 4; 288 15; 289 12; 290 6; 
 291 15; 292 4; 293 1; 294 1; 295 1; 
 296 1; 297 2; 298 1; 299 7; 300 4; 
 301 6; 302 3; 303 7; 304 6; 305 4; 
 306 1; 307 1; 308 1; 309 2; 310 1; 
 311 3; 312 2; 313 4; 314 3; 315 4; 
 316 4; 317 6; 318 3; 319 4; 320 1; 
 321 6; 322 2; 323 1; 324 3; 325 12; 
 326 7; 327 6; 328 4; 329 9; 330 5; 
 331 5; 332 2; 333 1; 334 0; 335 0; 
 336 0; 337 1; 338 2; 339 3; 340 8; 
 341 17; 342 9; 343 12; 344 5; 345 4; 
 346 1; 347 1; 348 0; 349 0; 350 0; 
 351 17; 352 9; 353 6; 354 3; 355 8; 
 356 33; 357 15; 358 4; 359 1; 360 0; 
 361 3; 362 1; 363 0; 364 0; 365 2; 
 366 23; 367 21; 368 13; 369 28; 370 13; 
 371 4; 372 1; 373 0; 374 0; 375 0; 
 376 0; 377 0; 378 0; 379 0; 380 0; 
 382 0; 383 3; 384 56; 385 26; 386 6; 
 387 1; 388 0; 389 1; 390 1; 391 0; 
 401 0; 402 0; 403 2; 404 1; 405 0; 
 415 0; 416 0; 417 2; 418 1; 419 1; 
 420 0; 428 0; 429 0; 430 1; 431 3; 
 432 2; 433 1; 434 0; 441 2; 442 1; 
 443 1; 444 2; 445 14; 446 13; 447 6; 
 448 2; 449 0; 455 0; 456 3; 457 4; 
 458 4; 459 11; 460 7; 461 2; 462 0; 
 472 0; 473 5; 474 32; 475 22; 476 7; 
 477 2; 

Name: M001144_A331008-101-xxx_NA_1164600,88_TRUE_MDN35_FAME_Pregn-4-ene-11beta-17alpha-diol-3-20-dione (2MEOX) (1TMS) BP
Synon: MST N: Pregn-4-ene-11beta-17alpha-diol-3-20-dione (2MEOX) (1TMS) BP
Synon: RI: 1164600,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A331008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A331008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001144_NA_correct
Synon: METB N: Pregn-4-ene-11beta-17alpha-diol-3-20-dione
Synon: METB KEGG: C05497
Synon: METB InChI: InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1
Synon: METB InChIKey: LCZBQMKVFQNSJR-UJPCIWJBSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ea1cb222-706b-4cff-9fa7-ec203193b1bb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H44N2O4Si
MW: 476,725
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2842
Num Peaks: 312
 70 215; 71 117; 72 309; 76 73; 77 434; 
 79 588; 80 170; 81 227; 82 161; 83 77; 
 84 98; 85 70; 86 1000; 87 87; 88 28; 
 89 137; 90 40; 91 883; 92 179; 93 402; 
 94 166; 95 160; 96 171; 97 120; 98 164; 
 99 56; 100 167; 101 67; 102 51; 103 212; 
 104 167; 105 507; 106 198; 107 184; 108 147; 
 109 91; 110 107; 111 48; 112 70; 113 30; 
 114 36; 115 216; 116 218; 117 318; 118 228; 
 119 289; 120 299; 121 154; 122 127; 123 79; 
 124 62; 125 45; 126 45; 127 76; 128 226; 
 129 249; 130 174; 131 293; 132 176; 133 193; 
 134 144; 135 131; 136 93; 137 97; 138 53; 
 139 41; 140 27; 141 104; 142 128; 143 335; 
 144 181; 145 179; 146 160; 150 70; 151 106; 
 152 134; 153 147; 154 71; 155 115; 156 104; 
 157 131; 158 118; 159 88; 160 99; 161 62; 
 162 50; 163 39; 164 56; 165 85; 166 65; 
 167 83; 168 71; 169 103; 170 128; 171 76; 
 172 123; 173 57; 174 36; 175 30; 176 57; 
 177 44; 178 50; 179 58; 180 46; 181 88; 
 182 76; 183 80; 184 87; 185 59; 186 53; 
 187 28; 188 29; 189 25; 190 59; 191 81; 
 192 56; 193 177; 194 84; 195 84; 196 76; 
 197 73; 198 55; 199 34; 200 22; 201 16; 
 202 37; 203 24; 204 31; 205 37; 206 40; 
 207 226; 208 94; 209 86; 210 65; 211 47; 
 212 48; 213 24; 214 21; 215 13; 216 24; 
 217 19; 218 23; 219 36; 220 33; 221 115; 
 222 73; 223 73; 224 92; 225 50; 226 49; 
 227 21; 228 18; 229 12; 230 10; 231 15; 
 232 23; 233 27; 234 37; 235 35; 236 132; 
 237 60; 238 97; 239 62; 240 70; 241 22; 
 242 19; 243 11; 244 19; 245 44; 246 26; 
 247 41; 248 33; 249 25; 250 47; 251 37; 
 252 29; 253 43; 254 27; 255 18; 256 45; 
 257 16; 258 19; 259 13; 260 20; 261 19; 
 262 30; 263 25; 264 45; 265 47; 266 23; 
 267 34; 268 26; 269 11; 270 22; 271 24; 
 272 18; 273 18; 274 18; 275 10; 276 9; 
 277 13; 278 22; 279 15; 280 23; 281 53; 
 282 29; 283 16; 284 6; 285 2; 286 6; 
 287 3; 288 25; 289 22; 290 23; 291 37; 
 292 32; 293 10; 294 10; 295 18; 296 29; 
 297 9; 298 8; 299 5; 300 2; 301 2; 
 302 0; 304 2; 305 36; 306 48; 307 25; 
 308 14; 309 21; 310 9; 311 10; 312 7; 
 313 7; 314 8; 315 2; 316 1; 318 1; 
 319 0; 320 3; 321 3; 322 6; 323 40; 
 324 35; 325 25; 326 14; 327 32; 328 10; 
 329 6; 330 3; 331 2; 332 1; 333 1; 
 334 0; 336 0; 337 67; 338 39; 339 14; 
 340 6; 344 4; 345 2; 346 2; 348 1; 
 349 0; 353 3; 354 4; 355 178; 356 63; 
 357 11; 358 3; 361 1; 362 6; 363 2; 
 365 1; 371 2; 372 1; 375 1; 377 1; 
 386 2; 394 1; 395 1; 396 2; 397 1; 
 398 2; 399 1; 400 1; 401 7; 403 4; 
 413 4; 414 2; 415 21; 416 12; 417 4; 
 418 3; 419 0; 425 1; 427 2; 428 5; 
 429 6; 443 12; 444 16; 445 140; 446 96; 
 447 36; 448 10; 475 9; 476 30; 477 19; 
 478 6; 518 1; 

Name: M000158_A332001-101-xxx_NA_1113955,88_TRUE_MDN35_FAME_Stigmasterol (1TMS)
Synon: MST N: Stigmasterol (1TMS)
Synon: RI: 1113955,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A332001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A332001-101-xxx_
Synon: MST SEL MASS: 484|394|255|129|379
Synon: METB: M000158_(3.beta.,22E)-_preferred
Synon: METB N: 3beta-Hydroxy-24-ethyl-5,22-cholestadiene
Synon: METB N: 3ß-Hydroxy-24-ethyl-5,22-cholestadien
Synon: METB N: 3ß-hydroxy-24-ethyl-5,22-cholestadiene
Synon: METB N: Stigmasta-5,22-dien-3-ol, (3-beta,22E)-
Synon: METB N: Stigmasterol
Synon: METB CAS: 83-48-7
Synon: METB KEGG: C05442
Synon: METB MAPMAN: Stigmasterol
Synon: METB InChI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1
Synon: METB InChIKey: HCXVJBMSMIARIN-KEJCWXRGSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0f3ef972-040c-4a92-98e3-030e72346b8b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C32H56OSi
MW: 484,873
CAS#: NA
Comment: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2844
Num Peaks: 231
 70 38; 71 122; 76 35; 77 98; 79 244; 
 80 41; 81 474; 82 53; 83 1000; 84 86; 
 85 37; 86 4; 88 4; 89 25; 91 280; 
 92 46; 93 251; 94 50; 95 226; 96 54; 
 97 189; 98 18; 99 11; 101 23; 102 9; 
 103 33; 104 16; 105 273; 106 44; 107 209; 
 108 39; 109 115; 110 25; 111 26; 112 4; 
 113 8; 115 45; 116 23; 117 97; 118 29; 
 119 239; 120 87; 121 120; 122 23; 123 59; 
 124 12; 125 8; 126 4; 127 12; 128 44; 
 129 620; 130 94; 131 152; 132 46; 133 226; 
 134 41; 135 70; 136 9; 137 33; 138 8; 
 139 88; 140 10; 141 24; 142 22; 143 112; 
 144 35; 145 197; 146 42; 150 8; 151 13; 
 152 6; 153 8; 154 9; 155 50; 156 17; 
 157 78; 158 43; 159 201; 160 46; 161 83; 
 162 15; 163 24; 164 7; 165 14; 166 6; 
 167 8; 168 9; 169 37; 170 10; 171 47; 
 172 18; 173 84; 174 17; 175 27; 176 6; 
 177 12; 178 9; 179 7; 181 13; 182 11; 
 183 19; 184 8; 185 44; 186 14; 187 32; 
 188 10; 189 28; 190 7; 191 8; 193 7; 
 195 11; 196 12; 197 25; 198 9; 199 50; 
 200 15; 201 30; 202 8; 203 11; 205 6; 
 207 8; 209 7; 211 32; 212 13; 213 88; 
 214 24; 215 56; 216 14; 217 17; 218 4; 
 219 6; 221 4; 223 4; 225 16; 226 12; 
 227 28; 228 26; 229 19; 230 5; 231 7; 
 233 3; 235 5; 239 23; 240 15; 241 23; 
 242 8; 243 20; 244 5; 245 5; 247 3; 
 248 2; 249 3; 253 64; 254 28; 255 201; 
 256 42; 257 27; 258 6; 259 3; 267 18; 
 268 6; 269 6; 271 29; 272 7; 273 10; 
 274 5; 281 24; 282 32; 283 20; 284 6; 
 285 5; 286 2; 295 12; 296 9; 297 3; 
 299 3; 300 3; 301 6; 302 3; 303 4; 
 309 10; 310 4; 311 4; 313 3; 317 3; 
 318 5; 327 6; 329 8; 330 7; 331 5; 
 337 3; 342 8; 343 25; 344 16; 345 7; 
 346 3; 351 53; 352 23; 353 13; 354 32; 
 355 51; 356 15; 357 7; 358 3; 365 7; 
 366 7; 367 3; 371 4; 372 22; 373 8; 
 374 2; 379 53; 380 19; 381 5; 386 7; 
 387 4; 393 9; 394 128; 395 42; 396 8; 
 441 3; 442 3; 469 18; 470 7; 471 3; 
 482 3; 483 7; 484 91; 485 41; 486 12; 
 487 3; 

Name: M000000_A332002-101-xxx_NA_1100669,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1100669,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A332002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A332002-101-xxx_
Synon: MST SEL MASS: 358|381|471|486|252
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/55821682-d028-486b-9a8a-a5ed7cd2e785.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2845
Num Peaks: 68
 71 472; 77 125; 79 444; 81 504; 83 221; 
 85 197; 91 297; 93 520; 94 607; 95 503; 
 97 300; 99 155; 105 401; 106 114; 107 362; 
 108 163; 109 252; 111 145; 119 358; 121 654; 
 122 469; 123 234; 124 71; 129 201; 131 231; 
 133 310; 134 238; 137 110; 141 96; 143 157; 
 144 105; 145 250; 155 107; 158 77; 159 241; 
 161 301; 162 147; 171 81; 172 82; 173 183; 
 175 200; 176 61; 185 119; 187 181; 189 114; 
 196 272; 199 161; 201 224; 205 125; 213 180; 
 215 110; 227 125; 231 51; 241 94; 252 134; 
 287 56; 297 51; 313 80; 355 106; 358 1000; 
 359 250; 360 52; 371 48; 381 621; 382 239; 
 471 523; 472 168; 486 107; 

Name: M000000_A332003-101-xxx_NA_1101928,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1101928,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A332003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A332003-101-xxx_
Synon: MST SEL MASS: 484|379|394|353|469
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b85bcef2-870e-44a7-8846-51a6fd6573fb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2846
Num Peaks: 39
 81 760; 91 412; 93 424; 95 736; 105 552; 
 107 588; 109 452; 117 300; 119 432; 121 396; 
 122 260; 123 464; 134 292; 135 376; 143 292; 
 145 324; 157 268; 159 464; 160 276; 162 304; 
 171 176; 173 248; 174 288; 175 472; 176 280; 
 180 160; 185 188; 199 196; 218 192; 269 268; 
 340 132; 353 304; 379 840; 380 240; 394 596; 
 395 216; 469 224; 484 1000; 485 412; 

Name: M001153_A332005-101-xxx_NA_1104189,62_PRED_MDN35_FAME_Cholecalciferol, 25-hydroxy- (2TMS) BP
Synon: MST N: Cholecalciferol, 25-hydroxy- (2TMS) BP
Synon: RI: 1104189,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A332005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A332005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001153_NA_correct
Synon: METB N: (3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol
Synon: METB N: (3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol
Synon: METB N: (3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,25-diol
Synon: METB N: (5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol
Synon: METB N: 25(OH)D3
Synon: METB N: 25-hydroxycholecalciferol
Synon: METB N: 25-Hydroxycholecalciferol
Synon: METB N: 25-Hydroxyvitamin D3
Synon: METB N: 3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL
Synon: METB N: calcidiol
Synon: METB N: Calcifediol
Synon: METB N: Calcifediol anhydrous
Synon: METB N: calcifediolum
Synon: METB N: Cholecalciferol, 25-hydroxy-
Synon: METB CAS: 19356-17-3
Synon: METB KEGG: C01561
Synon: METB InChI: InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
Synon: METB InChIKey: JWUBBDSIWDLEOM-DTOXIADCSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/279fac05-c9f3-4e58-b003-d191c53717b6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C33H60O2Si2
MW: 545,000
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2847
Num Peaks: 269
 70 13; 71 18; 72 17; 76 82; 77 82; 
 78 15; 79 92; 80 9; 81 168; 82 23; 
 83 41; 84 2; 85 8; 86 1; 87 4; 
 88 1; 89 16; 90 0; 91 159; 92 28; 
 93 64; 94 14; 95 131; 96 10; 97 30; 
 98 2; 99 6; 101 20; 102 7; 103 15; 
 104 17; 105 50; 106 5; 107 45; 108 8; 
 109 54; 110 7; 111 18; 112 1; 113 6; 
 114 0; 115 103; 116 31; 117 146; 118 447; 
 119 105; 120 10; 121 26; 122 8; 123 22; 
 124 1; 125 2; 126 1; 127 16; 128 87; 
 129 170; 130 59; 131 1000; 132 126; 133 49; 
 134 4; 135 23; 136 4; 137 12; 138 0; 
 139 5; 140 0; 141 151; 142 123; 143 200; 
 144 70; 145 91; 146 17; 150 3; 151 3; 
 152 6; 153 9; 154 57; 155 44; 156 201; 
 157 96; 158 78; 159 53; 160 9; 161 4; 
 162 0; 163 5; 164 0; 165 5; 166 1; 
 167 12; 168 9; 169 54; 170 31; 171 39; 
 172 13; 173 9; 174 0; 175 2; 176 0; 
 177 1; 178 2; 179 1; 180 2; 181 14; 
 182 7; 183 26; 184 9; 185 18; 186 3; 
 187 1; 189 0; 190 0; 191 2; 192 0; 
 193 7; 194 2; 195 13; 196 6; 197 25; 
 198 11; 199 21; 200 2; 201 1; 202 0; 
 203 1; 206 2; 207 4; 208 17; 209 15; 
 210 6; 211 19; 212 4; 213 2; 214 1; 
 215 0; 217 1; 219 0; 220 0; 221 0; 
 223 3; 224 1; 225 4; 226 4; 227 3; 
 229 0; 230 0; 231 1; 232 0; 233 1; 
 237 4; 238 1; 239 2; 241 0; 242 0; 
 243 0; 244 0; 246 5; 247 1; 248 0; 
 249 0; 251 18; 252 4; 253 26; 254 7; 
 255 1; 265 1; 266 0; 273 0; 277 0; 
 279 1; 280 0; 281 1; 282 1; 284 0; 
 285 0; 286 0; 288 0; 289 0; 290 0; 
 293 2; 294 0; 295 0; 298 0; 303 0; 
 307 0; 308 2; 314 1; 317 0; 321 1; 
 323 0; 328 0; 329 0; 335 0; 337 0; 
 343 0; 348 0; 349 1; 350 0; 353 0; 
 354 0; 358 0; 363 0; 364 2; 365 0; 
 366 0; 369 0; 372 0; 381 0; 385 1; 
 386 0; 391 0; 396 0; 398 0; 405 0; 
 407 0; 411 0; 413 4; 414 1; 415 0; 
 417 0; 421 0; 428 0; 434 0; 437 1; 
 439 6; 440 3; 444 0; 451 1; 452 0; 
 453 1; 454 15; 455 9; 456 2; 466 0; 
 469 0; 470 0; 473 0; 476 0; 477 0; 
 479 0; 480 0; 487 0; 489 0; 491 0; 
 492 0; 498 0; 503 0; 506 0; 514 0; 
 516 0; 521 0; 527 0; 529 0; 530 0; 
 532 0; 540 0; 543 1; 544 4; 545 5; 
 546 1; 547 0; 558 0; 562 0; 566 0; 
 571 0; 583 0; 588 0; 597 0; 

Name: M000000_A333001-101-xxx_NA_1104189,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1104189,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A333001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A333001-101-xxx_
Synon: MST SEL MASS: 496|253|391|240|406
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7301c703-eda5-418e-876c-6ca13f2327d0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2848
Num Peaks: 130
 70 67; 79 147; 81 312; 82 35; 91 108; 
 93 206; 95 416; 105 292; 106 32; 107 307; 
 108 21; 109 360; 115 43; 119 327; 120 38; 
 121 232; 122 35; 123 145; 129 470; 130 75; 
 131 256; 133 138; 136 29; 137 56; 142 96; 
 143 266; 145 424; 150 39; 153 28; 154 36; 
 155 177; 156 111; 157 488; 158 132; 159 259; 
 161 229; 163 103; 165 40; 166 17; 167 42; 
 168 32; 169 191; 170 99; 171 374; 172 139; 
 173 214; 175 50; 177 39; 179 31; 181 63; 
 183 214; 184 67; 185 223; 186 53; 187 149; 
 191 71; 195 64; 196 26; 197 172; 198 33; 
 199 166; 201 100; 209 78; 211 175; 212 42; 
 213 221; 214 38; 215 57; 223 49; 225 229; 
 226 57; 227 175; 228 68; 237 64; 239 184; 
 240 609; 241 202; 251 36; 253 1000; 254 241; 
 255 61; 268 32; 269 51; 279 51; 281 86; 
 284 39; 285 24; 293 76; 295 164; 296 25; 
 297 39; 303 18; 307 39; 308 17; 309 58; 
 310 17; 318 19; 321 88; 325 63; 330 18; 
 331 26; 335 25; 336 14; 337 81; 338 56; 
 339 33; 343 76; 344 35; 352 15; 363 58; 
 365 45; 367 67; 383 259; 384 82; 385 39; 
 391 470; 392 147; 405 22; 406 264; 407 74; 
 411 33; 412 14; 453 81; 454 32; 481 146; 
 482 50; 496 744; 497 310; 498 99; 499 15; 

Name: M000000_A333002-101-xxx_NA_1105000,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1105000,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A333002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A333002-101-xxx_
Synon: MST SEL MASS: 259|349|204|217|305
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5c475a62-898e-4da1-a31b-f652008ba239.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2849
Num Peaks: 42
 92 61; 101 82; 103 283; 116 61; 117 123; 
 120 123; 121 61; 129 385; 131 82; 133 143; 
 143 41; 152 41; 157 82; 161 82; 169 123; 
 189 82; 191 123; 193 82; 204 775; 205 184; 
 207 205; 208 41; 209 303; 210 41; 215 41; 
 217 713; 218 143; 219 61; 221 41; 230 41; 
 231 61; 243 102; 259 1000; 260 184; 261 82; 
 271 41; 281 41; 305 41; 349 262; 350 82; 
 351 41; 361 61; 

Name: M000000_A333003-101-xxx_NA_1104779,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1104779,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A333003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A333003-101-xxx_
Synon: MST SEL MASS: 393|450|321|361|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/569c96e3-7d0e-41f1-bf22-34d743e88062.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2850
Num Peaks: 47
 76 144; 99 191; 103 383; 115 144; 116 96; 
 129 478; 131 191; 133 144; 135 96; 143 144; 
 165 96; 169 335; 191 191; 203 96; 204 96; 
 205 144; 207 96; 217 952; 218 191; 221 144; 
 228 48; 231 96; 232 335; 243 239; 244 48; 
 259 144; 262 96; 271 239; 305 96; 306 96; 
 319 96; 321 617; 322 96; 323 48; 332 48; 
 346 48; 361 569; 362 191; 363 48; 393 1000; 
 394 335; 395 144; 396 48; 450 522; 451 239; 
 452 96; 489 48; 

Name: M000000_A333004-101-xxx_NA_1102935,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1102935,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A333004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A333004-101-xxx_
Synon: MST SEL MASS: 129|218|425|571|203
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7eaa8134-250b-42d3-9acd-cf81316c4c2c.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2851
Num Peaks: 179
 70 27; 71 134; 72 9; 76 13; 81 49; 
 82 14; 83 117; 84 43; 85 25; 86 9; 
 87 21; 89 31; 92 5; 94 9; 95 64; 
 96 21; 97 69; 98 51; 101 26; 103 539; 
 104 46; 105 37; 106 5; 107 16; 108 6; 
 109 37; 110 21; 111 39; 113 56; 114 17; 
 115 18; 116 37; 117 67; 119 25; 121 15; 
 123 24; 125 13; 126 11; 129 1000; 130 127; 
 131 133; 132 32; 133 65; 134 7; 135 11; 
 137 14; 138 17; 140 8; 143 9; 145 52; 
 146 15; 151 10; 153 8; 154 7; 158 4; 
 159 12; 160 8; 161 15; 163 52; 168 17; 
 170 9; 171 14; 173 16; 174 18; 175 29; 
 177 25; 180 4; 185 9; 188 11; 189 18; 
 191 191; 192 44; 193 35; 195 17; 197 10; 
 198 4; 200 4; 201 43; 203 244; 204 43; 
 205 22; 207 40; 208 12; 213 14; 215 6; 
 217 112; 218 713; 219 124; 220 65; 221 38; 
 222 8; 223 7; 237 5; 242 5; 244 3; 
 247 5; 250 7; 253 9; 255 16; 256 8; 
 257 19; 259 4; 260 3; 262 6; 264 4; 
 274 3; 278 4; 279 4; 284 4; 289 6; 
 296 4; 297 4; 299 11; 304 3; 309 2; 
 314 7; 325 3; 327 12; 329 7; 331 7; 
 336 2; 338 2; 341 8; 346 4; 349 2; 
 351 12; 354 4; 356 16; 363 4; 366 3; 
 368 6; 378 3; 383 7; 390 2; 395 2; 
 398 4; 400 5; 409 3; 418 3; 425 105; 
 426 30; 427 10; 429 5; 431 3; 433 2; 
 437 3; 439 6; 440 8; 441 6; 442 2; 
 457 8; 459 2; 465 2; 472 6; 474 4; 
 479 3; 482 18; 483 7; 484 7; 487 3; 
 496 14; 497 4; 499 11; 501 3; 507 2; 
 513 9; 514 5; 515 18; 516 8; 517 5; 
 519 2; 524 3; 526 1; 527 2; 544 3; 
 571 18; 572 3; 573 2; 581 1; 

Name: M001158_A333005-101-xxx_NA_1104356,5_TRUE_MDN35_FAME_Cholesterol, 20alpha-hydroxy- (2TMS)
Synon: MST N: Cholesterol, 20alpha-hydroxy- (2TMS)
Synon: RI: 1104356,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A333005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A333005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001158_NA_correct
Synon: METB N: Cholesterol, 20alpha-hydroxy-
Synon: METB KEGG: C05500
Synon: METB InChI: InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20?,21-,22-,23-,24-,25-,26-,27+/m0/s1
Synon: METB InChIKey: MCKLJFJEQRYRQT-UYAFMQFKSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/399bdb16-acf0-4642-937f-2caac64de0ac.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C33H62O2Si2
MW: 547,016
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2852
Num Peaks: 398
 70 26; 71 16; 72 18; 76 54; 77 60; 
 78 8; 79 91; 80 10; 81 111; 82 12; 
 83 22; 84 3; 85 15; 86 2; 87 6; 
 88 3; 89 17; 90 3; 91 160; 92 22; 
 93 83; 94 16; 95 70; 96 7; 97 17; 
 98 2; 99 10; 100 2; 101 17; 102 3; 
 103 24; 104 7; 105 107; 106 17; 107 51; 
 108 9; 109 25; 110 5; 111 74; 112 8; 
 113 9; 114 2; 115 53; 116 16; 117 679; 
 118 76; 119 105; 120 30; 121 33; 122 6; 
 123 13; 124 2; 125 3; 126 1; 127 15; 
 128 18; 129 172; 130 56; 131 68; 132 22; 
 133 56; 134 9; 135 18; 136 4; 137 6; 
 138 1; 139 2; 140 1; 141 20; 142 13; 
 143 326; 144 54; 145 77; 146 14; 150 3; 
 151 4; 152 3; 153 5; 154 4; 155 20; 
 156 13; 157 85; 158 22; 159 49; 160 11; 
 161 22; 162 4; 163 5; 164 1; 165 5; 
 166 2; 167 5; 168 4; 169 22; 170 7; 
 171 26; 172 7; 173 26; 174 5; 175 9; 
 176 2; 177 2; 178 1; 179 2; 180 1; 
 181 5; 182 3; 183 14; 184 4; 185 18; 
 186 8; 187 15; 188 3; 189 3; 190 1; 
 191 1; 192 0; 193 1; 194 1; 195 4; 
 196 3; 197 10; 198 3; 199 17; 200 7; 
 201 1000; 202 183; 203 57; 204 8; 205 2; 
 206 1; 207 2; 208 2; 209 5; 210 2; 
 211 48; 212 11; 213 26; 214 6; 215 6; 
 216 2; 217 2; 218 1; 219 2; 220 1; 
 221 2; 222 1; 223 8; 224 2; 225 12; 
 226 4; 227 9; 228 3; 229 2; 230 1; 
 231 1; 232 1; 233 1; 234 1; 235 1; 
 236 0; 237 1; 238 1; 239 13; 240 4; 
 241 3; 242 2; 243 1; 244 1; 245 1; 
 246 1; 247 1; 248 1; 249 1; 250 0; 
 251 1; 252 1; 253 5; 254 2; 255 5; 
 256 1; 257 1; 258 1; 259 1; 260 0; 
 261 0; 262 0; 263 0; 264 0; 265 1; 
 266 1; 267 1; 268 0; 269 0; 270 0; 
 271 1; 272 0; 273 1; 274 0; 275 0; 
 276 0; 277 0; 278 0; 279 0; 280 1; 
 281 50; 282 13; 283 2; 284 1; 285 1; 
 286 0; 287 1; 288 0; 289 1; 290 0; 
 291 0; 292 0; 293 0; 294 0; 295 0; 
 296 0; 297 1; 298 0; 299 0; 300 0; 
 301 2; 302 1; 303 1; 304 0; 305 0; 
 306 0; 307 0; 308 0; 309 0; 310 0; 
 311 0; 312 0; 313 0; 314 0; 315 1; 
 316 0; 317 0; 318 0; 319 0; 320 0; 
 321 0; 322 0; 323 0; 324 0; 325 0; 
 326 0; 327 0; 328 0; 329 1; 330 0; 
 331 0; 332 2; 333 1; 334 0; 335 0; 
 336 0; 337 0; 338 0; 339 0; 340 0; 
 341 0; 342 0; 343 1; 344 0; 345 0; 
 346 0; 347 0; 348 0; 349 0; 350 0; 
 351 2; 352 1; 353 0; 354 0; 355 0; 
 356 0; 357 0; 358 0; 359 0; 360 0; 
 363 0; 364 0; 365 1; 366 1; 367 1; 
 368 0; 369 0; 370 0; 371 4; 372 2; 
 373 2; 374 1; 375 0; 376 0; 377 0; 
 379 0; 381 0; 383 0; 385 0; 386 0; 
 387 0; 388 0; 389 0; 390 0; 391 0; 
 392 0; 393 0; 395 0; 397 0; 401 0; 
 402 0; 403 0; 404 0; 405 0; 406 0; 
 407 0; 408 0; 409 0; 410 0; 411 0; 
 412 0; 413 0; 414 0; 415 0; 416 0; 
 419 0; 422 0; 423 0; 424 0; 425 0; 
 426 0; 427 0; 428 0; 429 0; 430 0; 
 431 0; 432 0; 433 0; 434 0; 437 0; 
 438 0; 440 0; 441 1; 442 1; 443 0; 
 444 0; 445 0; 446 0; 447 0; 448 0; 
 454 0; 455 0; 456 1; 457 1; 458 0; 
 459 1; 460 3; 461 43; 462 31; 463 13; 
 464 4; 465 1; 466 0; 467 0; 469 0; 
 470 0; 485 0; 487 0; 488 0; 489 0; 
 490 0; 491 0; 492 0; 500 0; 508 0; 
 510 0; 527 0; 528 0; 529 0; 530 0; 
 531 2; 532 1; 533 1; 534 0; 543 0; 
 544 0; 545 0; 546 0; 547 0; 553 0; 
 554 0; 555 0; 598 0; 

Name: M001159_A333006-101-xxx_NA_1109022,25_TRUE_MDN35_FAME_Chenodeoxycholic acid (3TMS)
Synon: MST N: Chenodeoxycholic acid (3TMS)
Synon: RI: 1109022,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A333006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A333006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001159_NA_correct
Synon: METB N: 3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid
Synon: METB N: 3alpha,7alpha-Dihydroxy-5beta-cholanic acid
Synon: METB N: 7alpha-hydroxylithocholic acid
Synon: METB N: anthropodeoxycholic acid
Synon: METB N: anthropodesoxycholic acid
Synon: METB N: CDCA
Synon: METB N: chenic acid
Synon: METB N: Chenix
Synon: METB N: chenodeoxycholic acid
Synon: METB N: Chenodeoxycholic acid
Synon: METB N: Chenodiol
Synon: METB N: gallodesoxycholic acid
Synon: METB KEGG: C02528
Synon: METB InChI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
Synon: METB InChIKey: RUDATBOHQWOJDD-BSWAIDMHSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/985a0a48-f9b5-410c-8be0-d25795241d0b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C33H64O4Si3
MW: 609,116
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2853
Num Peaks: 386
 70 33; 71 41; 72 150; 76 270; 77 409; 
 78 76; 79 677; 80 86; 81 1000; 82 98; 
 83 389; 84 35; 85 176; 86 38; 87 34; 
 88 22; 89 94; 90 18; 91 725; 92 122; 
 93 821; 94 187; 95 701; 96 70; 97 95; 
 98 17; 99 56; 100 10; 101 158; 102 31; 
 103 149; 104 42; 105 813; 106 164; 107 656; 
 108 132; 109 320; 110 38; 111 62; 112 15; 
 113 57; 114 13; 115 140; 116 166; 117 922; 
 118 175; 119 535; 120 169; 121 419; 122 94; 
 123 118; 124 23; 125 51; 126 28; 127 70; 
 128 92; 129 994; 130 172; 131 561; 132 234; 
 133 530; 134 137; 135 311; 136 44; 137 49; 
 138 21; 139 22; 140 10; 141 85; 142 102; 
 143 254; 144 98; 145 617; 146 171; 150 49; 
 151 54; 152 25; 153 34; 154 23; 155 119; 
 156 54; 157 244; 158 109; 159 403; 160 214; 
 161 343; 162 75; 163 159; 164 28; 165 51; 
 166 23; 167 42; 168 66; 169 117; 170 39; 
 171 172; 172 72; 173 343; 174 110; 175 203; 
 176 50; 177 127; 178 34; 179 47; 180 14; 
 181 49; 182 28; 183 76; 184 26; 185 158; 
 186 62; 187 112; 188 33; 189 87; 190 20; 
 191 31; 192 10; 193 27; 194 13; 195 49; 
 196 19; 197 61; 198 23; 199 183; 200 113; 
 201 219; 202 61; 203 59; 204 25; 205 17; 
 206 10; 207 30; 208 12; 209 52; 210 34; 
 211 66; 212 39; 213 339; 214 101; 215 129; 
 216 42; 217 75; 218 15; 219 14; 220 6; 
 221 15; 222 7; 223 16; 224 10; 225 30; 
 226 13; 227 64; 228 84; 229 92; 230 45; 
 231 22; 232 5; 233 15; 234 5; 235 13; 
 236 5; 237 13; 238 6; 239 38; 240 14; 
 241 30; 242 21; 243 163; 244 40; 245 21; 
 246 5; 247 7; 248 4; 249 12; 250 6; 
 251 14; 252 7; 253 48; 254 45; 255 678; 
 256 154; 257 32; 258 7; 259 4; 260 2; 
 261 4; 262 2; 263 13; 264 7; 265 25; 
 266 70; 267 43; 268 13; 269 13; 270 4; 
 271 5; 272 2; 273 6; 274 3; 275 3; 
 276 2; 277 5; 278 5; 279 27; 280 10; 
 281 23; 282 9; 283 23; 284 10; 285 4; 
 286 2; 287 3; 288 2; 289 4; 290 2; 
 291 5; 292 8; 293 9; 294 4; 295 9; 
 296 11; 297 39; 298 11; 299 4; 300 1; 
 301 2; 302 3; 303 15; 304 7; 305 39; 
 306 25; 307 44; 308 12; 309 6; 310 8; 
 311 5; 312 2; 313 2; 314 2; 315 2; 
 316 1; 317 3; 318 7; 319 20; 320 39; 
 321 30; 322 11; 323 48; 324 14; 325 4; 
 326 1; 327 2; 328 1; 329 2; 330 2; 
 331 3; 332 7; 333 7; 334 5; 335 4; 
 336 2; 337 4; 338 11; 339 18; 340 7; 
 341 3; 342 1; 343 2; 344 4; 345 42; 
 346 17; 347 9; 348 3; 349 1; 350 1; 
 351 1; 352 1; 353 1; 354 1; 355 3; 
 356 2; 357 3; 358 2; 359 3; 360 2; 
 361 3; 362 2; 363 1; 364 1; 365 1; 
 366 1; 367 1; 368 1; 369 1; 370 1; 
 371 5; 372 5; 373 7; 374 13; 375 7; 
 376 3; 377 1; 378 1; 379 1; 380 1; 
 381 1; 382 1; 383 1; 384 1; 385 2; 
 386 8; 387 8; 388 4; 389 2; 390 1; 
 391 1; 392 1; 393 2; 394 1; 395 1; 
 396 1; 397 1; 398 1; 399 2; 400 2; 
 401 1; 402 1; 403 0; 404 0; 405 0; 
 406 0; 407 1; 408 1; 409 1; 410 2; 
 411 2; 412 6; 413 90; 414 66; 415 21; 
 416 5; 417 1; 418 0; 419 1; 420 1; 
 421 1; 422 1; 423 1; 424 2; 425 2; 
 426 1; 427 15; 428 317; 429 183; 430 62; 
 431 15; 432 3; 433 1; 434 0; 435 0; 
 436 2; 437 1; 438 0; 454 0; 456 0; 
 457 0; 460 0; 475 0; 477 0; 478 0; 
 501 0; 502 1; 503 5; 504 3; 505 1; 
 515 0; 516 2; 517 3; 518 5; 519 4; 
 520 1; 521 0; 590 0; 591 0; 593 0; 
 594 0; 

Name: M000000_A334001-101-xxx_NA_1110253,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1110253,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A334001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A334001-101-xxx_
Synon: MST SEL MASS: 365|339|380|253|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b059b09a-4035-4260-a2f5-8260db3e25ef.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2854
Num Peaks: 86
 70 272; 71 634; 76 288; 77 440; 81 1000; 
 83 440; 89 74; 90 53; 91 642; 93 531; 
 94 86; 95 634; 97 214; 100 70; 101 193; 
 105 481; 107 280; 109 296; 111 82; 115 321; 
 116 119; 117 329; 119 539; 121 185; 123 86; 
 128 267; 129 811; 130 181; 131 654; 132 132; 
 133 235; 135 111; 141 235; 142 152; 143 675; 
 144 300; 145 527; 146 152; 151 78; 153 82; 
 154 58; 155 374; 156 128; 157 362; 158 210; 
 159 350; 160 49; 161 119; 165 119; 167 74; 
 168 62; 169 226; 170 86; 171 259; 172 74; 
 173 111; 180 41; 181 111; 183 185; 185 165; 
 187 74; 193 115; 195 86; 196 66; 197 210; 
 200 66; 201 95; 207 181; 211 214; 212 70; 
 213 99; 221 239; 222 86; 225 70; 239 103; 
 242 53; 251 70; 253 82; 339 210; 340 95; 
 341 49; 365 251; 366 91; 371 49; 380 82; 
 471 58; 

Name: M000000_A334002-101-xxx_NA_1106675,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1106675,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A334002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A334002-101-xxx_
Synon: MST SEL MASS: 361|450|217|204|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ca995887-b9fe-45fe-a90a-e2c757d7f37b.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2855
Num Peaks: 91
 72 54; 76 39; 81 105; 85 54; 87 27; 
 89 42; 91 18; 93 15; 97 30; 99 33; 
 101 84; 102 36; 103 814; 104 75; 105 36; 
 109 57; 111 57; 112 15; 113 39; 115 144; 
 116 45; 117 468; 118 45; 119 27; 127 36; 
 129 919; 130 213; 131 285; 132 30; 133 246; 
 134 36; 135 36; 139 27; 141 42; 142 27; 
 143 201; 144 30; 145 36; 150 21; 153 36; 
 155 231; 156 39; 157 165; 159 39; 163 27; 
 169 661; 170 105; 171 69; 175 72; 183 84; 
 189 201; 190 39; 191 339; 192 54; 193 63; 
 203 39; 204 685; 205 240; 206 75; 207 90; 
 215 33; 217 829; 218 198; 219 96; 227 27; 
 229 105; 230 42; 231 87; 232 75; 233 27; 
 241 24; 243 285; 244 69; 245 90; 257 51; 
 271 264; 272 69; 273 111; 305 42; 319 105; 
 320 36; 331 57; 332 24; 360 48; 361 1000; 
 362 393; 363 213; 364 57; 450 66; 451 42; 
 452 21; 

Name: M000000_A334003-101-xxx_NA_1106055,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1106055,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A334003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A334003-101-xxx_
Synon: MST SEL MASS: 495|75|97|111|125
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e7723854-b3c3-4ba4-87ee-061ede6187d5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2856
Num Peaks: 60
 70 41; 71 259; 76 43; 77 58; 79 13; 
 81 63; 82 46; 83 238; 84 26; 85 162; 
 86 11; 89 114; 91 165; 92 15; 93 14; 
 95 56; 96 22; 97 268; 98 24; 99 77; 
 103 263; 104 24; 109 40; 111 162; 112 15; 
 113 50; 115 46; 121 11; 123 14; 125 65; 
 126 10; 127 28; 129 43; 131 10; 137 7; 
 139 35; 153 20; 154 4; 161 9; 167 11; 
 169 9; 187 7; 227 9; 241 10; 255 7; 
 283 10; 297 7; 311 6; 353 6; 381 7; 
 395 7; 409 5; 479 16; 480 6; 493 5; 
 495 1000; 496 374; 497 101; 498 28; 499 5; 

Name: M000000_A334004-101-xxx_NA_1105356,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1105356,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A334004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A334004-101-xxx_
Synon: MST SEL MASS: 484|394|253|129|379
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d6e84fc4-7376-4eca-97cc-1e0643a14c96.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2857
Num Peaks: 158
 70 31; 71 126; 76 30; 77 71; 79 250; 
 81 423; 82 52; 83 433; 84 136; 85 32; 
 86 14; 91 237; 92 39; 93 270; 94 61; 
 95 460; 97 153; 99 22; 101 32; 105 319; 
 106 66; 107 352; 108 45; 109 255; 110 47; 
 111 89; 113 17; 115 40; 117 133; 119 404; 
 120 157; 121 298; 122 54; 123 147; 124 19; 
 125 59; 127 31; 129 1000; 130 138; 131 212; 
 133 317; 134 43; 135 146; 136 31; 137 112; 
 139 215; 140 30; 141 25; 143 210; 145 319; 
 151 75; 152 14; 153 15; 155 63; 157 111; 
 158 67; 159 238; 160 112; 161 188; 162 33; 
 163 106; 164 22; 169 54; 170 18; 171 83; 
 172 44; 173 131; 174 48; 175 82; 181 20; 
 182 30; 183 38; 185 73; 187 70; 188 36; 
 189 84; 195 20; 196 19; 197 54; 198 15; 
 199 63; 201 70; 203 40; 205 46; 207 159; 
 211 76; 213 133; 214 34; 215 76; 216 14; 
 217 92; 219 14; 226 18; 227 59; 228 43; 
 229 36; 230 10; 231 37; 232 14; 233 13; 
 235 16; 240 37; 241 27; 242 12; 243 59; 
 244 13; 245 19; 246 7; 253 124; 254 60; 
 255 81; 256 21; 257 52; 258 10; 260 8; 
 268 21; 270 13; 271 49; 273 52; 281 91; 
 284 15; 285 24; 291 5; 295 27; 296 39; 
 297 12; 300 10; 301 20; 302 7; 310 31; 
 318 14; 339 20; 343 81; 344 36; 346 11; 
 352 31; 353 25; 354 58; 355 161; 366 29; 
 367 10; 368 6; 371 59; 372 26; 373 9; 
 379 147; 380 43; 385 16; 386 51; 387 16; 
 393 7; 394 213; 395 74; 469 57; 470 24; 
 484 211; 485 78; 487 8; 

Name: M000727_A334006-101-xxx_NA_1116102,38_PRED_MDN35_FAME_Triacontanoic acid methyl ester (FAME MIX)
Synon: MST N: Triacontanoic acid methyl ester (FAME MIX)
Synon: RI: 1116102,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A334006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A334006-101-xxx_
Synon: MST SEL MASS: 466|423|74|87|143
Synon: METB: M000727_n-_preferred
Synon: METB N: Triacontanoic acid methyl ester
Synon: METB N: Triacontanoic acid methyl ester (FAME MIX)
Synon: METB CAS: 629-83-4
Synon: METB InChI: InChI=1S/C31H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-2/h3-30H2,1-2H3
Synon: METB InChIKey: BIRUBGLRQLAEFF-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/72e747e0-c5aa-4352-9965-dd564fe11b95.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C31H62O2
MW: 466,824
CAS#: 629-83-4
Comment: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2858
Num Peaks: 218
 70 79; 71 287; 72 18; 76 24; 77 6; 
 78 4; 79 25; 80 9; 81 88; 82 32; 
 83 230; 84 68; 85 129; 86 10; 87 1000; 
 88 86; 89 6; 90 2; 91 5; 92 2; 
 93 18; 94 6; 95 63; 96 24; 97 168; 
 98 59; 99 25; 100 5; 101 112; 102 13; 
 103 2; 105 3; 106 1; 107 16; 108 4; 
 109 31; 110 10; 111 65; 112 12; 113 12; 
 114 3; 115 30; 116 15; 117 2; 119 2; 
 120 2; 121 19; 122 4; 123 15; 124 5; 
 125 28; 126 4; 127 5; 128 3; 129 77; 
 130 27; 131 2; 133 2; 134 2; 135 15; 
 136 3; 137 7; 138 3; 139 13; 140 3; 
 141 5; 142 2; 143 210; 144 22; 145 3; 
 146 2; 150 2; 151 4; 152 3; 153 7; 
 154 2; 155 2; 157 24; 158 5; 159 2; 
 161 1; 163 5; 164 2; 165 3; 166 2; 
 167 4; 168 2; 169 2; 171 12; 172 5; 
 173 1; 175 1; 177 3; 178 2; 179 2; 
 180 2; 181 3; 182 2; 183 2; 185 26; 
 186 8; 187 2; 188 1; 189 1; 191 4; 
 192 1; 193 2; 195 2; 197 2; 199 41; 
 200 8; 201 2; 205 2; 207 3; 209 2; 
 211 2; 213 9; 214 3; 219 2; 220 2; 
 223 2; 227 8; 228 3; 229 1; 231 2; 
 233 1; 237 2; 238 2; 241 9; 242 4; 
 243 1; 255 12; 256 3; 269 5; 270 3; 
 272 1; 275 1; 283 4; 284 2; 287 1; 
 293 1; 297 4; 298 2; 303 1; 308 2; 
 311 9; 312 4; 313 1; 318 1; 320 1; 
 325 4; 326 3; 339 2; 340 2; 345 1; 
 347 1; 351 1; 353 3; 354 3; 358 1; 
 364 1; 366 2; 367 8; 368 4; 369 2; 
 377 2; 381 4; 382 4; 383 2; 388 1; 
 391 3; 393 1; 395 2; 397 1; 400 1; 
 409 3; 410 2; 411 1; 419 2; 421 1; 
 422 2; 423 8; 424 7; 425 4; 426 2; 
 433 2; 435 3; 436 2; 437 3; 438 2; 
 439 2; 441 1; 454 2; 460 1; 462 2; 
 465 5; 466 27; 467 24; 468 7; 469 3; 
 476 2; 477 1; 480 1; 483 1; 492 1; 
 494 1; 495 1; 501 2; 506 2; 507 2; 
 521 1; 522 1; 550 1; 563 2; 575 2; 
 583 1; 584 1; 599 1; 

Name: M001160_A334007-101-xxx_NA_1192994_TRUE_MDN35_FAME_Tetrahydroalstonine (1TMS)
Synon: MST N: Tetrahydroalstonine (1TMS)
Synon: RI: 1192994
Synon: RI MDN35 FAME: TRUE
Synon: MST: A334007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A334007-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001160_NA_correct
Synon: METB N: 3,4,5,6-tetrahydro-Alstonine
Synon: METB N: B001059
Synon: METB N: tetrahydroalstonine
Synon: METB N: Tetrahydroalstonine
Synon: METB CAS: 6474-90-4
Synon: METB KEGG: C09024
Synon: METB InChI: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1
Synon: METB InChIKey: GRTOGORTSDXSFK-DLLGKBFGSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e81bf871-d4d1-4ce3-9a9d-02d5cfd84054.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C24H32N2O3Si
MW: 424,609
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2859
Num Peaks: 297
 70 19; 72 36; 77 165; 78 48; 79 152; 
 80 55; 82 24; 83 53; 84 42; 85 76; 
 86 23; 90 33; 91 70; 92 36; 93 27; 
 94 26; 95 117; 99 29; 100 15; 102 75; 
 104 38; 105 26; 106 12; 107 25; 108 14; 
 109 18; 110 28; 112 21; 115 191; 116 45; 
 117 73; 119 24; 123 38; 124 19; 125 18; 
 127 207; 128 97; 130 85; 131 37; 132 16; 
 133 40; 134 21; 136 14; 137 19; 138 8; 
 139 39; 140 71; 141 25; 142 73; 144 117; 
 145 46; 146 21; 150 13; 151 29; 152 12; 
 154 168; 156 131; 157 30; 158 16; 159 16; 
 160 19; 162 5; 163 9; 164 18; 167 102; 
 168 114; 169 166; 170 99; 171 52; 174 34; 
 177 24; 180 28; 181 33; 182 49; 183 84; 
 185 26; 187 17; 189 4; 190 9; 191 25; 
 192 31; 194 14; 195 23; 197 51; 198 28; 
 199 23; 200 24; 201 11; 203 14; 204 29; 
 205 28; 206 42; 207 56; 208 35; 209 68; 
 210 34; 211 10; 212 102; 213 52; 214 115; 
 216 16; 217 53; 218 19; 219 31; 221 38; 
 223 45; 224 22; 226 64; 227 42; 228 295; 
 229 84; 230 54; 231 38; 232 21; 233 13; 
 234 16; 235 32; 236 20; 237 5; 238 16; 
 239 16; 240 36; 241 335; 242 129; 243 121; 
 244 32; 246 17; 247 16; 248 17; 249 19; 
 252 6; 253 6; 254 101; 255 239; 256 1000; 
 257 269; 258 38; 259 34; 261 19; 262 18; 
 263 12; 266 17; 269 28; 270 12; 271 7; 
 272 4; 274 18; 275 17; 277 9; 278 8; 
 279 27; 280 6; 281 45; 284 8; 287 20; 
 288 7; 290 10; 294 14; 295 86; 297 55; 
 299 13; 300 20; 301 22; 302 14; 303 6; 
 304 11; 305 5; 306 31; 310 8; 314 12; 
 317 3; 319 16; 321 10; 324 16; 326 6; 
 327 15; 332 11; 333 27; 334 17; 337 25; 
 338 29; 341 19; 345 15; 346 20; 347 8; 
 349 29; 350 13; 353 42; 354 4; 356 2; 
 357 3; 363 15; 364 9; 365 34; 366 27; 
 370 33; 371 17; 373 14; 376 8; 377 8; 
 378 16; 379 15; 381 18; 382 13; 384 4; 
 387 6; 388 1; 394 20; 400 7; 402 1; 
 405 8; 408 6; 409 83; 410 36; 411 18; 
 412 8; 413 15; 417 9; 418 9; 419 12; 
 420 7; 421 6; 422 31; 423 256; 424 323; 
 425 59; 426 12; 430 3; 433 2; 436 12; 
 438 7; 439 3; 441 5; 445 2; 446 8; 
 450 4; 451 14; 453 3; 454 2; 455 7; 
 456 4; 457 1; 462 4; 463 6; 464 4; 
 467 13; 468 13; 470 3; 474 3; 475 11; 
 476 5; 479 3; 487 4; 489 4; 490 4; 
 491 1; 494 1; 497 6; 500 9; 503 12; 
 505 3; 508 2; 510 2; 513 3; 517 3; 
 519 1; 520 2; 522 2; 529 18; 530 13; 
 531 4; 532 1; 536 18; 537 4; 544 9; 
 546 3; 550 6; 551 2; 552 8; 553 2; 
 554 3; 555 10; 557 8; 558 6; 559 4; 
 563 4; 565 3; 567 2; 569 8; 578 5; 
 584 5; 585 10; 587 3; 588 5; 590 3; 
 594 8; 597 5; 

Name: M001160_A334008-101-xxx_NA_1214540,75_TRUE_MDN35_FAME_Tetrahydroalstonine
Synon: MST N: Tetrahydroalstonine
Synon: RI: 1214540,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A334008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A334008-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001160_NA_correct
Synon: METB N: 3,4,5,6-tetrahydro-Alstonine
Synon: METB N: B001059
Synon: METB N: tetrahydroalstonine
Synon: METB N: Tetrahydroalstonine
Synon: METB CAS: 6474-90-4
Synon: METB KEGG: C09024
Synon: METB InChI: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1
Synon: METB InChIKey: GRTOGORTSDXSFK-DLLGKBFGSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/815b4d52-2710-4b1d-b671-7ccbd7ec8a81.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C21H24N2O3
MW: 352,428
CAS#: 6474-90-4
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2860
Num Peaks: 300
 70 15; 71 31; 72 4; 76 56; 77 329; 
 78 74; 79 129; 80 47; 81 43; 82 24; 
 83 30; 84 14; 85 17; 86 10; 88 24; 
 89 77; 90 44; 91 73; 92 27; 93 38; 
 94 36; 95 112; 96 32; 97 13; 98 12; 
 99 21; 100 9; 101 45; 102 68; 103 61; 
 104 31; 105 18; 106 22; 107 40; 108 23; 
 109 26; 110 24; 111 22; 112 7; 113 28; 
 114 46; 115 261; 116 87; 117 89; 118 38; 
 119 9; 120 8; 121 34; 122 17; 123 48; 
 124 14; 125 21; 126 25; 127 163; 128 267; 
 129 333; 130 165; 131 34; 132 11; 133 7; 
 134 6; 135 15; 136 12; 137 17; 138 8; 
 139 41; 140 72; 141 50; 142 152; 143 173; 
 144 151; 145 24; 146 13; 150 8; 151 20; 
 152 35; 153 66; 154 234; 155 137; 156 1000; 
 157 212; 158 31; 159 6; 160 14; 161 4; 
 162 4; 163 4; 164 12; 165 15; 166 38; 
 167 132; 168 160; 169 401; 170 154; 171 154; 
 172 24; 173 3; 174 2; 175 3; 176 34; 
 177 8; 178 21; 179 22; 180 57; 181 38; 
 182 66; 183 132; 184 480; 185 105; 186 14; 
 187 2; 188 2; 189 3; 190 10; 191 20; 
 192 21; 193 20; 194 21; 195 30; 196 24; 
 197 27; 198 15; 199 3; 200 1; 201 1; 
 202 2; 203 4; 204 21; 205 24; 206 41; 
 207 43; 208 54; 209 163; 210 36; 211 9; 
 212 2; 213 1; 214 5; 215 2; 216 4; 
 217 12; 218 15; 219 20; 220 18; 221 41; 
 222 38; 223 48; 224 16; 225 69; 226 14; 
 227 2; 228 2; 229 2; 230 4; 231 6; 
 232 8; 233 10; 234 12; 235 35; 236 18; 
 237 21; 238 12; 239 3; 240 1; 241 1; 
 242 1; 243 3; 244 2; 245 6; 246 26; 
 247 17; 248 11; 249 39; 250 14; 251 15; 
 252 4; 253 2; 254 2; 255 2; 257 2; 
 258 1; 259 3; 260 3; 261 10; 262 7; 
 263 38; 264 14; 265 72; 266 16; 267 10; 
 268 5; 269 2; 270 1; 271 1; 272 1; 
 273 2; 274 2; 275 3; 276 4; 277 6; 
 278 5; 279 6; 280 3; 281 3; 282 1; 
 283 1; 284 1; 286 1; 287 1; 288 1; 
 289 2; 290 4; 291 11; 292 10; 293 15; 
 294 5; 295 8; 296 3; 297 5; 298 1; 
 299 1; 300 1; 301 1; 302 1; 303 1; 
 304 1; 305 2; 306 1; 307 5; 308 3; 
 309 5; 310 2; 311 1; 312 0; 314 1; 
 317 2; 318 1; 319 16; 320 12; 321 24; 
 322 6; 323 11; 324 6; 325 1; 326 0; 
 327 1; 328 0; 333 1; 334 1; 335 3; 
 336 2; 337 31; 338 10; 339 2; 340 0; 
 341 0; 342 0; 343 1; 345 0; 349 6; 
 350 29; 351 401; 352 428; 353 106; 354 17; 
 355 3; 356 1; 357 0; 358 1; 359 0; 
 362 0; 372 0; 373 0; 374 0; 376 0; 
 390 0; 391 0; 392 0; 413 0; 436 0; 
 440 0; 456 0; 457 0; 488 0; 491 0; 
 494 0; 508 0; 510 0; 512 0; 513 0; 
 515 0; 516 0; 517 0; 520 0; 541 0; 
 555 0; 556 0; 580 0; 588 0; 593 0; 

Name: M001161_A334009-101-xxx_NA_1167479_TRUE_MDN35_FAME_Fluorescein (2TMS)
Synon: MST N: Fluorescein (2TMS)
Synon: RI: 1167479
Synon: RI MDN35 FAME: TRUE
Synon: MST: A334009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A334009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001161_NA_correct
Synon: METB N: 3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one
Synon: METB N: 3',6'-dihydroxyfluoran
Synon: METB N: 3,6-fluorandiol
Synon: METB N: 9-(o-carboxyphenyl)-6-hydroxy-3H-xanthen-3-one
Synon: METB N: 9-(o-carboxyphenyl)-6-hydroxy-3-isoxanthenone
Synon: METB N: fluorescein
Synon: METB N: Fluorescein
Synon: METB N: fluoresceine
Synon: METB N: Fluoreszein
Synon: METB N: resorcinolphthalein
Synon: METB InChI: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H
Synon: METB InChIKey: GNBHRKFJIUUOQI-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f22fee4a-4dbe-4719-9db8-b2a3cf66d01f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C26H28O5Si2
MW: 476,669
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2861
Num Peaks: 293
 70 3; 71 7; 72 16; 76 134; 77 62; 
 78 6; 79 32; 82 4; 83 16; 84 8; 
 85 28; 86 14; 88 8; 90 2; 91 16; 
 95 5; 96 7; 97 12; 98 15; 99 24; 
 100 19; 101 10; 102 7; 104 145; 105 25; 
 106 20; 108 7; 110 4; 111 8; 112 21; 
 113 45; 115 5; 117 12; 118 6; 119 16; 
 120 4; 122 18; 124 8; 125 7; 126 4; 
 127 4; 128 9; 129 10; 132 15; 133 32; 
 134 26; 135 12; 136 13; 137 5; 138 11; 
 139 26; 141 8; 142 5; 143 15; 144 2; 
 150 31; 151 16; 152 7; 153 7; 154 8; 
 155 3; 156 10; 157 16; 158 4; 159 3; 
 160 1; 161 3; 162 7; 163 20; 164 42; 
 165 17; 166 3; 167 11; 169 5; 170 6; 
 171 6; 172 37; 174 11; 175 5; 176 18; 
 177 8; 178 6; 179 17; 180 4; 181 7; 
 185 4; 186 20; 187 68; 188 18; 189 26; 
 191 3; 192 4; 193 15; 194 9; 195 10; 
 198 11; 199 10; 200 54; 201 48; 202 41; 
 203 6; 204 3; 205 9; 207 19; 208 9; 
 209 9; 211 52; 212 37; 213 172; 214 43; 
 215 20; 216 7; 218 2; 219 6; 221 4; 
 222 14; 223 20; 224 51; 225 30; 226 60; 
 227 24; 228 20; 229 26; 230 7; 232 7; 
 234 3; 236 12; 237 23; 238 18; 239 41; 
 240 24; 241 38; 242 43; 243 18; 244 11; 
 245 6; 247 3; 249 2; 252 6; 253 19; 
 254 20; 255 27; 256 12; 257 12; 258 21; 
 259 25; 260 8; 264 3; 265 4; 266 5; 
 267 10; 268 7; 269 33; 270 32; 271 49; 
 272 24; 273 14; 274 7; 275 5; 276 5; 
 277 1; 280 1; 281 12; 282 7; 283 23; 
 284 28; 285 40; 286 24; 287 98; 288 27; 
 295 4; 297 11; 298 5; 299 15; 300 6; 
 301 16; 302 3; 303 5; 304 3; 305 1; 
 306 3; 307 2; 309 4; 310 3; 311 7; 
 314 14; 315 32; 316 16; 317 11; 321 4; 
 323 2; 324 2; 325 3; 326 3; 327 19; 
 328 8; 329 61; 330 26; 331 14; 332 8; 
 334 1; 335 2; 336 2; 340 3; 342 20; 
 343 213; 344 97; 345 38; 346 6; 347 2; 
 348 5; 350 2; 352 1; 354 1; 355 8; 
 357 24; 358 25; 359 157; 360 51; 361 16; 
 363 1; 367 10; 369 2; 371 3; 373 2; 
 376 2; 381 6; 382 3; 385 8; 387 6; 
 389 6; 393 1; 394 2; 397 3; 398 4; 
 400 5; 401 20; 402 19; 403 17; 404 6; 
 405 2; 408 1; 409 4; 412 0; 413 2; 
 414 4; 415 10; 416 5; 417 9; 419 6; 
 422 1; 424 6; 428 10; 429 46; 430 201; 
 431 1000; 432 814; 433 360; 434 114; 435 25; 
 436 6; 445 1; 447 1; 448 2; 451 0; 
 452 0; 454 1; 455 0; 457 1; 458 1; 
 460 17; 461 62; 462 25; 463 13; 464 3; 
 465 5; 475 13; 476 7; 477 3; 478 3; 
 480 1; 495 1; 496 1; 499 3; 502 1; 
 511 2; 517 0; 548 7; 549 19; 550 12; 
 551 2; 566 2; 587 1; 

Name: M000000_A335001-101-xxx_NA_1113545_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1113545
Synon: RI MDN35 FAME: PRED
Synon: MST: A335001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A335001-101-xxx_
Synon: MST SEL MASS: 343|253|213|455|470
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bc3abe3c-5f7a-4606-8be3-3be805cc455f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2862
Num Peaks: 153
 70 162; 76 300; 77 542; 78 219; 79 980; 
 80 128; 81 933; 82 98; 83 394; 86 74; 
 87 88; 89 131; 91 1000; 92 185; 93 747; 
 94 199; 95 582; 97 74; 101 118; 103 229; 
 104 64; 105 943; 106 178; 107 939; 108 182; 
 109 279; 114 88; 115 343; 116 77; 117 438; 
 118 44; 119 508; 120 168; 121 401; 123 138; 
 124 121; 127 88; 128 121; 129 367; 130 114; 
 131 532; 132 199; 133 481; 134 158; 135 185; 
 141 98; 142 114; 143 259; 144 94; 145 515; 
 146 226; 150 327; 151 77; 153 61; 155 162; 
 156 67; 157 290; 159 478; 160 152; 161 165; 
 164 195; 169 212; 171 253; 172 81; 173 209; 
 174 74; 175 111; 177 71; 183 118; 185 209; 
 186 98; 187 108; 188 44; 189 125; 195 61; 
 197 77; 199 152; 201 111; 202 91; 203 74; 
 205 74; 209 101; 210 61; 211 236; 213 310; 
 216 71; 219 54; 220 67; 222 74; 226 64; 
 227 306; 228 91; 232 51; 239 74; 241 47; 
 248 67; 251 67; 253 337; 254 84; 267 81; 
 281 168; 282 111; 283 74; 284 57; 290 44; 
 295 57; 301 67; 303 37; 307 71; 314 54; 
 315 61; 321 40; 329 71; 330 54; 342 57; 
 343 912; 344 407; 345 135; 360 51; 365 84; 
 366 54; 371 118; 372 84; 375 51; 378 77; 
 380 61; 386 306; 387 185; 388 84; 389 44; 
 404 71; 417 61; 433 67; 443 51; 444 54; 
 446 47; 455 125; 456 47; 457 44; 470 74; 
 471 64; 481 44; 486 57; 492 44; 504 61; 
 509 44; 513 54; 520 54; 545 24; 546 37; 
 569 30; 580 17; 592 13; 

Name: M000000_A335002-101-xxx_NA_1115130,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1115130,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A335002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A335002-101-xxx_
Synon: MST SEL MASS: 472|367|255|213|229
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/961c55b3-e41d-463c-a6d4-b3be107b021f.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2863
Num Peaks: 45
 71 861; 76 332; 79 729; 81 657; 83 264; 
 91 957; 92 329; 93 593; 94 168; 95 771; 
 96 182; 97 243; 105 1000; 106 229; 107 636; 
 108 193; 109 286; 111 82; 117 368; 119 546; 
 120 161; 121 307; 123 125; 128 114; 131 543; 
 133 400; 134 154; 143 143; 145 436; 159 293; 
 161 239; 173 104; 201 139; 213 521; 214 143; 
 229 189; 255 564; 256 139; 273 68; 306 96; 
 307 68; 367 75; 471 54; 472 243; 473 143; 

Name: M000000_A335003-101-xxx_NA_1107890,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1107890,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A335003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A335003-101-xxx_
Synon: MST SEL MASS: 483|203|129|103|175
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/df09bbf9-d374-4a7e-9417-7bf9f20205b6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2864
Num Peaks: 262
 70 110; 71 486; 72 86; 76 58; 77 130; 
 78 17; 79 127; 80 19; 81 318; 82 58; 
 83 412; 84 108; 85 276; 86 39; 87 44; 
 88 52; 89 124; 90 17; 91 102; 92 22; 
 93 108; 94 41; 95 287; 96 58; 97 276; 
 98 86; 99 91; 100 25; 101 326; 102 52; 
 103 624; 104 75; 105 110; 106 25; 107 75; 
 108 19; 109 152; 110 33; 111 110; 112 33; 
 113 58; 114 17; 115 69; 116 257; 117 409; 
 118 58; 119 77; 120 30; 121 80; 122 17; 
 123 80; 124 17; 125 61; 126 14; 127 33; 
 128 11; 129 1000; 130 171; 131 301; 132 160; 
 133 334; 134 44; 135 94; 136 19; 137 50; 
 138 22; 139 36; 140 17; 141 14; 143 55; 
 144 11; 145 204; 146 97; 150 25; 151 30; 
 153 17; 154 14; 155 28; 156 14; 157 28; 
 159 64; 160 28; 161 55; 162 30; 163 50; 
 164 14; 165 22; 167 17; 168 11; 169 28; 
 171 28; 173 39; 174 28; 175 166; 176 25; 
 177 19; 179 19; 180 11; 184 11; 185 19; 
 187 64; 188 61; 189 52; 190 17; 191 61; 
 192 17; 193 55; 195 17; 197 14; 198 14; 
 199 22; 200 11; 201 80; 202 19; 203 329; 
 204 218; 205 227; 206 52; 207 133; 208 33; 
 209 14; 211 11; 212 11; 213 17; 215 22; 
 216 11; 217 77; 218 72; 219 44; 220 22; 
 221 30; 223 17; 227 11; 230 11; 231 19; 
 233 11; 235 17; 236 11; 237 22; 238 17; 
 239 14; 243 36; 244 14; 248 11; 251 11; 
 252 19; 253 14; 254 11; 255 22; 257 22; 
 258 14; 259 14; 263 19; 264 11; 266 11; 
 268 11; 269 14; 270 11; 271 19; 272 14; 
 275 17; 277 11; 278 14; 280 11; 281 17; 
 282 14; 285 17; 288 11; 289 17; 290 11; 
 291 22; 292 17; 293 19; 294 17; 295 11; 
 296 11; 299 19; 300 11; 303 11; 304 11; 
 307 11; 308 14; 309 17; 313 14; 314 14; 
 315 14; 317 11; 319 14; 320 11; 324 33; 
 325 22; 326 11; 327 19; 331 11; 335 17; 
 336 11; 340 11; 341 22; 343 14; 344 11; 
 350 11; 351 28; 352 11; 355 14; 369 11; 
 370 11; 371 11; 372 11; 378 11; 381 14; 
 382 11; 383 14; 387 14; 389 11; 394 14; 
 395 14; 397 11; 398 14; 399 11; 401 11; 
 405 11; 406 11; 409 11; 410 11; 412 14; 
 415 14; 423 14; 424 11; 425 17; 426 14; 
 434 11; 439 11; 440 11; 441 11; 445 11; 
 453 11; 454 14; 462 11; 471 11; 472 11; 
 477 11; 480 14; 481 11; 482 47; 483 276; 
 484 246; 485 88; 486 30; 490 14; 496 14; 
 497 14; 498 11; 500 14; 502 11; 503 11; 
 509 11; 510 11; 514 11; 515 11; 534 11; 
 537 11; 572 14; 

Name: M000314_A335004-101-xxx_NA_1116688,38_TRUE_MDN35_FAME_Purine, 6-benzylamino-, 9-beta-D-glucopyranosyl- (5TMS)
Synon: MST N: Purine, 6-benzylamino-, 9-beta-D-glucopyranosyl- (5TMS)
Synon: RI: 1116688,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A335004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A335004-101-xxx_
Synon: MST SEL MASS: 296|369|91|217|297
Synon: METB: M000314_NA_preferred
Synon: METB N: 6-Benzylaminopurine (9-beta-D-glucoside)
Synon: METB N: 6-Benzylaminopurine 9-(beta-D-glucoside
Synon: METB N: 6-Benzylaminopurine 9-(beta-D-glucoside)
Synon: METB N: Adenine, N-benzyl-, 9-beta-D-glucopyranosyl-
Synon: METB N: Benzylaminopurine-9-(beta-D-glucoside), N(6)-
Synon: METB N: N6- Benzyladenine 9- glucoside
Synon: METB N: N6-Benzyladenine 9-glucoside
Synon: METB N: N-Benzyladenine 9-glucoside
Synon: METB N: Purine, 6-benzylamino-, 9-beta-D-glucopyranosyl-
Synon: METB CAS: 4294-17-1
Synon: METB MAPMAN: 6-Benzylaminopurine-9-(beta-glucoside)
Synon: METB InChI: InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-12-16(20-8-21-17(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18-/m1/s1
Synon: METB InChIKey: KRUUBWXADMDQSI-BWOYXGKQSA-N
Synon: METB CLASS: Purine (Glucoside)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/116897d3-d0f6-4c7a-bab3-ff174cd21b5a.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C33H61N5O5Si5
MW: 748,296
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2865
Num Peaks: 328
 70 14; 71 12; 72 71; 76 21; 77 50; 
 78 25; 79 27; 80 1; 81 32; 82 3; 
 83 10; 84 27; 85 20; 86 6; 87 14; 
 88 4; 89 57; 90 16; 91 639; 92 59; 
 93 17; 94 9; 95 4; 96 2; 97 7; 
 98 4; 99 29; 100 9; 101 41; 102 13; 
 103 228; 104 28; 105 16; 106 72; 107 7; 
 108 2; 109 12; 110 3; 111 15; 112 4; 
 113 20; 114 4; 115 16; 116 20; 117 114; 
 118 14; 119 32; 120 20; 121 18; 122 3; 
 123 4; 124 4; 125 6; 126 3; 127 10; 
 128 7; 129 208; 130 30; 131 66; 132 12; 
 133 94; 134 15; 135 30; 136 7; 137 5; 
 138 3; 139 5; 140 2; 141 10; 142 9; 
 143 38; 144 7; 145 14; 146 10; 150 14; 
 151 12; 152 3; 153 8; 154 3; 155 20; 
 156 5; 157 22; 158 5; 159 7; 160 2; 
 161 7; 162 13; 163 12; 164 14; 165 12; 
 166 4; 167 2; 168 2; 169 74; 170 15; 
 171 8; 172 2; 173 4; 174 2; 175 6; 
 176 6; 177 17; 178 93; 179 17; 180 6; 
 181 4; 182 3; 183 7; 184 2; 185 4; 
 186 1; 187 3; 188 0; 189 29; 190 11; 
 191 67; 192 35; 193 15; 194 4; 195 4; 
 196 3; 197 13; 198 6; 199 4; 200 1; 
 201 3; 202 1; 203 17; 204 47; 205 24; 
 206 72; 207 31; 208 8; 209 3; 210 1; 
 211 2; 212 2; 213 0; 214 1; 215 4; 
 216 2; 217 223; 218 57; 219 24; 220 11; 
 221 12; 222 9; 223 8; 224 129; 225 21; 
 226 2; 227 3; 228 1; 229 9; 230 7; 
 231 28; 232 17; 233 7; 234 3; 235 3; 
 236 2; 237 4; 238 3; 239 4; 240 1; 
 241 3; 242 2; 243 34; 244 8; 245 9; 
 246 2; 247 2; 248 1; 249 3; 250 2; 
 251 3; 252 3; 253 5; 254 4; 255 11; 
 256 3; 257 24; 258 5; 259 3; 260 1; 
 261 2; 262 2; 263 5; 264 8; 265 5; 
 266 25; 267 8; 268 2; 269 6; 270 4; 
 271 29; 272 7; 273 4; 274 1; 276 1; 
 277 2; 278 10; 279 4; 280 7; 281 10; 
 282 119; 283 30; 284 7; 285 1; 290 1; 
 291 4; 292 3; 293 2; 294 5; 295 28; 
 296 1000; 297 972; 298 243; 299 57; 300 9; 
 301 1; 302 1; 303 3; 304 1; 305 9; 
 306 4; 307 2; 308 1; 309 1; 310 2; 
 311 1; 313 1; 314 1; 315 1; 316 1; 
 317 4; 318 4; 319 8; 320 5; 321 1; 
 322 2; 323 1; 324 1; 325 1; 326 7; 
 331 6; 332 4; 333 3; 334 2; 335 2; 
 336 2; 337 2; 338 17; 339 5; 340 1; 
 341 1; 345 6; 346 2; 347 1; 348 1; 
 350 1; 351 2; 352 2; 353 2; 354 17; 
 355 7; 356 3; 358 1; 359 1; 360 5; 
 361 31; 362 10; 363 4; 364 2; 365 1; 
 366 2; 367 1; 368 18; 369 68; 370 31; 
 371 10; 372 2; 380 1; 393 1; 394 1; 
 396 9; 397 4; 398 2; 399 1; 401 1; 
 405 0; 410 3; 411 4; 412 7; 413 3; 
 414 1; 415 1; 416 1; 424 2; 425 1; 
 426 1; 428 1; 429 1; 435 1; 436 1; 
 438 1; 440 1; 443 1; 445 1; 450 6; 
 451 3; 452 3; 454 1; 455 0; 459 0; 
 464 1; 470 0; 478 1; 484 2; 485 1; 
 498 1; 512 1; 514 1; 526 1; 531 1; 
 579 0; 584 2; 590 0; 

Name: M000000_A335005-101-xxx_NA_1110870,38_PRED_MDN35_FAME_Melezitose_3_xTMS
Synon: MST N: Melezitose_3_xTMS
Synon: RI: 1110870,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A335005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A335005-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f8a4e01c-1e11-4882-b62a-d0526c1487c0.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2866
Num Peaks: 204
 70 9; 71 42; 76 17; 77 21; 78 2; 
 79 5; 81 81; 82 6; 83 15; 85 41; 
 87 21; 89 69; 90 2; 91 23; 92 2; 
 93 2; 95 3; 97 44; 98 5; 99 17; 
 101 75; 103 1000; 104 62; 105 42; 106 3; 
 107 2; 108 2; 109 18; 110 5; 111 11; 
 113 24; 117 366; 118 24; 119 30; 120 3; 
 121 2; 123 2; 125 5; 127 33; 129 417; 
 130 44; 131 98; 132 56; 133 99; 134 11; 
 135 11; 136 2; 137 2; 138 2; 139 3; 
 141 14; 143 93; 145 148; 150 6; 151 6; 
 152 2; 153 6; 154 2; 155 74; 157 87; 
 158 8; 159 30; 160 3; 161 12; 162 2; 
 163 17; 165 3; 166 2; 167 5; 169 131; 
 170 21; 171 51; 173 44; 174 2; 175 23; 
 176 2; 177 17; 178 2; 179 2; 181 2; 
 182 3; 183 33; 184 8; 185 12; 186 2; 
 187 9; 189 116; 191 164; 192 20; 193 11; 
 194 2; 195 2; 197 3; 199 42; 200 8; 
 201 17; 204 405; 205 80; 206 30; 207 12; 
 208 3; 209 2; 211 3; 213 2; 215 18; 
 217 453; 218 110; 219 62; 220 14; 221 18; 
 222 5; 223 3; 225 2; 227 3; 229 15; 
 231 71; 232 11; 233 30; 234 9; 235 5; 
 237 2; 239 2; 241 6; 243 95; 244 18; 
 245 33; 246 6; 247 14; 248 3; 249 3; 
 253 2; 255 3; 256 3; 257 26; 259 51; 
 260 11; 261 6; 263 11; 264 3; 265 3; 
 266 2; 269 2; 271 66; 272 24; 273 41; 
 274 9; 275 8; 276 2; 277 2; 278 2; 
 283 2; 285 2; 287 3; 289 190; 290 42; 
 291 42; 292 9; 293 11; 294 2; 295 2; 
 297 2; 301 2; 303 2; 305 27; 306 12; 
 307 11; 309 3; 313 2; 317 12; 318 3; 
 319 24; 320 6; 321 5; 322 2; 331 27; 
 332 8; 333 8; 334 3; 335 3; 343 2; 
 345 8; 346 3; 347 3; 348 2; 349 2; 
 359 2; 361 303; 362 81; 363 50; 364 12; 
 365 15; 366 3; 367 2; 373 2; 377 2; 
 378 3; 379 9; 380 3; 381 2; 393 2; 
 405 2; 407 3; 435 2; 451 3; 

Name: M000308_A336003-101-xxx_NA_1132884,75_TRUE_MDN35_FAME_Fucosterol (1TMS)
Synon: MST N: Fucosterol (1TMS)
Synon: RI: 1132884,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A336003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A336003-101-xxx_
Synon: MST SEL MASS: 386|296|129|484|469
Synon: METB: M000308_NA_preferred
Synon: METB N: (24E)-24-n-Propylidenecholesterol
Synon: METB N: (24E)-stigmasta-5,24(28)-dien-3beta-ol
Synon: METB N: (3beta,24E)-Stigmasta-5,24(28)-dien-3-ol
Synon: METB N: (3beta,24E)-stigmasta-5,24(28)-dien-ol
Synon: METB N: (E)-Stigmasta-5,24(28)-dien-3beta-ol
Synon: METB N: 24E-ethylidene-cholest-5-en-3beta-ol
Synon: METB N: Fucosterin
Synon: METB N: fucosterol
Synon: METB N: Fucosterol
Synon: METB N: Stigmasta-5,24(28)-dien-3-ol, (3-beta,24E)-
Synon: METB N: trans-24-Ethylidenecholesterol
Synon: METB KEGG: C08817
Synon: METB MAPMAN: Fucosterol
Synon: METB InChI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1
Synon: METB InChIKey: OSELKOCHBMDKEJ-JUGJNGJRSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ef3fcf48-cf8e-4c05-8e6a-96432b3381d9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C32H56OSi
MW: 484,873
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2867
Num Peaks: 341
 70 71; 71 80; 72 21; 76 59; 77 168; 
 78 37; 79 402; 80 51; 81 596; 82 69; 
 83 373; 84 71; 85 61; 86 9; 87 12; 
 88 8; 89 37; 90 8; 91 449; 92 78; 
 93 412; 94 81; 95 495; 96 46; 97 262; 
 98 34; 99 31; 100 3; 101 45; 102 10; 
 103 56; 104 24; 105 458; 106 89; 107 395; 
 108 71; 109 252; 110 41; 111 94; 112 10; 
 113 19; 114 4; 115 81; 116 29; 117 152; 
 118 52; 119 452; 120 168; 121 286; 122 49; 
 123 116; 124 18; 125 34; 126 6; 127 22; 
 128 53; 129 1000; 130 170; 131 247; 132 78; 
 133 239; 134 56; 135 145; 136 27; 137 67; 
 138 16; 139 44; 140 7; 141 38; 142 34; 
 143 188; 144 67; 145 280; 146 75; 150 11; 
 151 26; 152 10; 153 16; 154 9; 155 68; 
 156 37; 157 110; 158 97; 159 234; 160 91; 
 161 157; 162 32; 163 67; 164 12; 165 25; 
 166 10; 167 14; 168 15; 169 65; 170 20; 
 171 81; 172 52; 173 119; 174 44; 175 73; 
 176 17; 177 32; 178 9; 179 16; 180 8; 
 181 23; 182 18; 183 33; 184 15; 185 61; 
 186 25; 187 54; 188 24; 189 48; 190 11; 
 191 23; 192 3; 193 12; 194 7; 195 21; 
 196 23; 197 43; 198 20; 199 61; 200 25; 
 201 46; 202 15; 203 33; 204 10; 205 8; 
 206 5; 207 39; 208 9; 209 11; 210 4; 
 211 115; 212 39; 213 100; 214 40; 215 48; 
 216 12; 217 41; 218 10; 219 10; 220 5; 
 221 8; 222 5; 223 7; 224 1; 225 26; 
 226 22; 227 54; 228 39; 229 41; 230 9; 
 231 18; 232 6; 233 9; 234 6; 235 7; 
 236 4; 237 4; 238 1; 239 26; 240 17; 
 241 21; 242 10; 243 38; 244 10; 245 12; 
 246 4; 247 6; 248 7; 249 4; 250 5; 
 251 4; 252 2; 253 88; 254 33; 255 68; 
 256 37; 257 100; 258 24; 259 10; 260 2; 
 261 4; 262 2; 263 3; 265 1; 266 3; 
 267 18; 268 11; 269 9; 270 8; 271 15; 
 272 6; 273 19; 274 5; 275 2; 276 1; 
 277 1; 278 1; 279 2; 280 5; 281 155; 
 282 47; 283 18; 284 6; 285 7; 286 2; 
 287 3; 288 2; 289 3; 290 2; 291 2; 
 292 3; 293 1; 294 6; 295 9; 296 258; 
 297 66; 298 12; 299 4; 300 4; 301 13; 
 302 8; 303 8; 304 8; 305 2; 306 1; 
 307 4; 308 3; 309 4; 310 3; 311 1; 
 312 2; 313 4; 314 1; 315 3; 316 1; 
 317 4; 318 6; 319 4; 320 3; 321 5; 
 322 4; 323 1; 324 1; 325 3; 326 1; 
 327 9; 328 6; 329 4; 330 5; 331 2; 
 332 1; 333 4; 334 3; 335 3; 336 1; 
 337 4; 338 2; 339 2; 340 1; 341 4; 
 342 13; 343 34; 344 18; 345 6; 346 2; 
 347 1; 348 3; 351 3; 352 7; 353 10; 
 354 17; 355 54; 356 20; 357 6; 358 3; 
 359 1; 361 7; 362 4; 363 3; 364 5; 
 365 2; 366 4; 367 3; 368 1; 369 0; 
 370 3; 371 55; 372 30; 373 11; 374 4; 
 375 0; 376 3; 377 5; 378 3; 379 40; 
 380 16; 381 4; 382 1; 384 3; 385 6; 
 386 257; 387 89; 388 29; 389 7; 390 2; 
 393 5; 394 40; 395 19; 396 4; 397 0; 
 399 4; 413 3; 415 3; 427 2; 428 1; 
 429 0; 441 3; 442 2; 444 2; 449 3; 
 451 1; 453 3; 455 3; 456 3; 467 0; 
 468 1; 469 24; 470 14; 471 7; 472 1; 
 482 8; 483 9; 484 40; 485 24; 486 9; 
 487 4; 

Name: M000160_A337001-101-xxx_NA_1114789,25_PRED_MDN35_FAME_Stigmastan-3-ol, (3-beta)- (1TMS)
Synon: MST N: Stigmastan-3-ol, (3-beta)- (1TMS)
Synon: RI: 1114789,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A337001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A337001-101-xxx_
Synon: MST SEL MASS: 473|488|215|383|398
Synon: METB: M000160_3-beta-_preferred
Synon: METB N: Stigmastan-3-ol
Synon: METB KEGG: C19644
Synon: METB MAPMAN: Stigmastanol
Synon: METB InChI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22?,23+,24+,25-,26+,27+,28+,29-/m1/s1
Synon: METB InChIKey: LGJMUZUPVCAVPU-KZXGMYDKSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bc3b07a9-25ec-40d7-b264-4794527404b8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C32H60OSi
MW: 488,905
CAS#: 55493-85-1
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2869
Num Peaks: 215
 70 41; 71 314; 76 147; 77 186; 79 379; 
 81 640; 82 95; 83 217; 84 30; 85 252; 
 86 20; 87 11; 89 79; 91 340; 93 462; 
 94 82; 95 578; 96 62; 97 192; 98 44; 
 99 58; 101 61; 103 50; 105 340; 106 385; 
 107 564; 108 197; 109 313; 110 101; 111 170; 
 112 18; 113 29; 115 61; 116 24; 117 97; 
 119 230; 120 140; 121 337; 122 130; 123 173; 
 124 42; 125 61; 127 41; 129 181; 130 74; 
 131 219; 132 40; 133 240; 134 104; 135 273; 
 136 102; 137 89; 138 74; 139 36; 142 223; 
 143 86; 145 243; 150 34; 151 51; 152 50; 
 153 20; 155 119; 156 30; 157 37; 159 197; 
 160 102; 161 218; 162 71; 163 72; 165 70; 
 166 41; 167 20; 168 15; 169 32; 170 7; 
 171 21; 172 19; 173 155; 174 51; 175 112; 
 176 33; 177 41; 179 61; 180 53; 181 54; 
 182 46; 183 42; 184 8; 187 103; 188 45; 
 189 72; 190 71; 191 42; 193 28; 196 101; 
 197 29; 198 9; 199 29; 201 173; 202 54; 
 203 53; 204 109; 205 43; 207 26; 209 36; 
 210 11; 211 8; 213 21; 215 1000; 216 593; 
 217 320; 218 53; 219 18; 223 6; 227 8; 
 229 37; 230 193; 231 62; 232 9; 233 13; 
 234 9; 235 16; 237 84; 238 34; 239 13; 
 241 16; 243 26; 244 16; 245 10; 247 19; 
 249 14; 250 9; 251 9; 253 5; 255 42; 
 257 76; 258 17; 259 7; 261 14; 263 27; 
 269 11; 271 9; 273 10; 274 5; 275 17; 
 276 7; 277 11; 278 9; 283 12; 285 39; 
 286 10; 287 8; 288 9; 290 114; 291 54; 
 292 20; 293 5; 299 7; 300 11; 301 13; 
 302 7; 303 10; 305 260; 306 224; 307 61; 
 308 13; 313 4; 315 11; 316 24; 317 20; 
 319 11; 320 36; 321 11; 327 6; 331 32; 
 332 13; 333 11; 334 5; 341 14; 342 9; 
 343 29; 344 18; 345 15; 346 9; 347 6; 
 356 15; 358 24; 359 28; 360 8; 369 11; 
 370 6; 372 25; 373 10; 375 19; 376 7; 
 383 326; 384 93; 385 18; 389 4; 390 9; 
 397 40; 398 203; 399 66; 400 13; 431 180; 
 432 64; 433 21; 473 355; 474 151; 475 40; 
 476 8; 488 287; 489 119; 490 36; 491 6; 

Name: M000049_A337002-101-xxx_NA_1033496,5_PRED_MDN35_FAME_Raffinose (11TMS)
Synon: MST N: Raffinose (11TMS)
Synon: RI: 1033496,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A337002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A337002-101-xxx_
Synon: MST SEL MASS: 437|451|361|217|204
Synon: METB: M000049_DL-_correct
Synon: METB N: 2-[3,4-dihydroxy-2,5-di(hydroxymethyl)tetrahydro-2-furanyloxy]-6-(3,4,5-trihydroxy-6-hydroxymethyltetrahydro-2H-2-pyranyloxymethyl)tetrahydro-2H-3,4,5-pyrantriol
Synon: METB N: 2-[3,4-dihydroxy-2,5-di(hydroxymethyl)tetrahydro-2-furanyloxy]-6-(3,4,5-trihydroxy-6-hydroxymethyltetrahydro-2H-2-pyranyloxymethyl)tetrahydro-2H-3,4,5-pyrantriol(raffinose)
Synon: METB N: 6G-alpha-D-galactosylsucrose
Synon: METB N: alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside
Synon: METB N: alpha-D-Galactopyranosyl-1,6-alpha-D-glucopyranosyl-1,2-beta-D-fructofuranoside
Synon: METB N: alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf
Synon: METB N: alpha-D-Galp-1,6-beta-D-Glcp-1,2-beta-D-Fruf
Synon: METB N: alpha-D-Galp-1,6-beta-D-Glcp-1,2-beta-D-Fruf (11TMS)
Synon: METB N: beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside
Synon: METB N: Gossypose
Synon: METB N: Melitose
Synon: METB N: Melitriose
Synon: METB N: raffinose
Synon: METB N: Raffinose
Synon: METB KEGG: C00492
Synon: METB MAPMAN: raffinose
Synon: METB InChI: InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2
Synon: METB InChIKey: MUPFEKGTMRGPLJ-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Trisaccharide)
Synon: METB: M000049_D-_preferred
Synon: METB N: 2-[3,4-dihydroxy-2,5-di(hydroxymethyl)tetrahydro-2-furanyloxy]-6-(3,4,5-trihydroxy-6-hydroxymethyltetrahydro-2H-2-pyranyloxymethyl)tetrahydro-2H-3,4,5-pyrantriol
Synon: METB N: 2-[3,4-dihydroxy-2,5-di(hydroxymethyl)tetrahydro-2-furanyloxy]-6-(3,4,5-trihydroxy-6-hydroxymethyltetrahydro-2H-2-pyranyloxymethyl)tetrahydro-2H-3,4,5-pyrantriol(raffinose)
Synon: METB N: 6G-alpha-D-galactosylsucrose
Synon: METB N: alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside
Synon: METB N: alpha-D-Galactopyranosyl-1,6-alpha-D-glucopyranosyl-1,2-beta-D-fructofuranoside
Synon: METB N: alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf
Synon: METB N: alpha-D-Galp-1,6-beta-D-Glcp-1,2-beta-D-Fruf
Synon: METB N: alpha-D-Galp-1,6-beta-D-Glcp-1,2-beta-D-Fruf (11TMS)
Synon: METB N: beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside
Synon: METB N: Gossypose
Synon: METB N: Melitose
Synon: METB N: Melitriose
Synon: METB N: raffinose
Synon: METB N: Raffinose
Synon: METB CAS: 512-69-6
Synon: METB KEGG: C00492
Synon: METB MAPMAN: raffinose
Synon: METB InChI: InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
Synon: METB InChIKey: MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
Synon: METB CLASS: Sugar (Trisaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/176f3289-5e77-4e1b-8695-fa71478f18f9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C51H120O16Si11
MW: 1.298,430
CAS#: NA
Comment: consensus spectrum of 17 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2870
Num Peaks: 159
 71 25; 72 34; 76 23; 77 35; 81 88; 
 82 11; 83 24; 85 29; 87 13; 89 27; 
 95 11; 97 19; 99 18; 101 48; 102 18; 
 103 558; 104 57; 105 30; 109 40; 111 18; 
 113 25; 114 8; 115 25; 116 26; 117 122; 
 118 13; 119 16; 127 20; 128 6; 129 625; 
 130 82; 131 86; 132 12; 133 106; 134 16; 
 135 14; 139 14; 140 4; 141 23; 142 23; 
 143 87; 144 13; 145 28; 150 9; 151 9; 
 153 16; 154 6; 155 80; 156 17; 157 94; 
 158 15; 159 13; 161 20; 163 17; 167 8; 
 169 430; 170 66; 171 51; 172 8; 173 18; 
 174 4; 175 14; 177 19; 181 9; 182 4; 
 183 30; 185 8; 187 8; 189 96; 190 28; 
 191 182; 192 35; 193 21; 199 21; 200 3; 
 201 9; 202 4; 203 44; 204 652; 205 169; 
 206 64; 207 38; 209 5; 215 29; 217 866; 
 218 199; 219 91; 220 17; 221 35; 222 8; 
 223 5; 227 9; 229 41; 230 59; 231 50; 
 232 17; 233 15; 234 5; 235 3; 241 10; 
 243 171; 244 46; 245 49; 246 13; 247 13; 
 248 4; 255 6; 257 46; 258 12; 259 24; 
 260 6; 263 4; 265 8; 271 187; 272 46; 
 273 36; 274 7; 275 6; 278 3; 289 17; 
 291 25; 292 8; 293 9; 294 3; 303 6; 
 304 6; 305 33; 306 16; 307 8; 317 17; 
 318 9; 319 71; 320 31; 321 12; 322 4; 
 331 33; 332 15; 333 14; 334 4; 345 8; 
 347 7; 360 33; 361 1000; 362 336; 363 164; 
 364 39; 365 11; 435 4; 436 16; 437 181; 
 438 78; 439 42; 440 12; 441 3; 450 16; 
 451 109; 452 50; 453 24; 454 7; 

Name: M000000_A337003-101-xxx_NA_1113219,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1113219,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A337003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A337003-101-xxx_
Synon: MST SEL MASS: 204|189|175|257|161
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/562bf97d-fb1b-447f-bf01-2b3535ca07f1.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2871
Num Peaks: 95
 70 8; 76 10; 77 25; 79 80; 80 21; 
 81 154; 82 12; 83 28; 91 85; 93 124; 
 94 41; 95 207; 96 18; 97 15; 101 9; 
 105 132; 106 38; 107 134; 108 39; 119 136; 
 120 51; 121 110; 122 59; 123 56; 124 5; 
 129 86; 130 14; 131 45; 133 119; 134 69; 
 135 99; 136 25; 137 17; 141 6; 143 33; 
 144 15; 145 43; 150 10; 151 11; 155 6; 
 157 29; 158 8; 159 32; 161 96; 162 46; 
 163 35; 164 9; 165 7; 169 6; 170 3; 
 171 11; 173 28; 175 216; 176 47; 177 42; 
 178 9; 179 3; 183 10; 185 6; 189 490; 
 190 289; 192 27; 195 3; 197 4; 199 5; 
 201 22; 204 1000; 205 193; 209 4; 211 19; 
 212 4; 213 6; 215 25; 216 9; 225 5; 
 227 6; 230 8; 237 3; 241 9; 243 19; 
 244 8; 245 4; 255 7; 257 19; 258 10; 
 259 3; 270 3; 271 4; 272 5; 379 12; 
 380 3; 394 7; 469 6; 484 17; 485 6; 

Name: M000000_A337005-101-xxx_NA_1112975,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1112975,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A337005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A337005-101-xxx_
Synon: MST SEL MASS: 386|296|129|484|469
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fb30ca14-3136-416c-9b1d-ca4fa03e9f7e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C23H56OSi
MW: 376,776
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2872
Num Peaks: 230
 70 62; 71 62; 76 37; 77 78; 78 15; 
 79 266; 80 33; 81 431; 82 41; 83 280; 
 84 18; 85 39; 91 298; 92 63; 93 321; 
 94 60; 95 517; 97 318; 98 34; 99 17; 
 101 42; 103 45; 104 9; 105 366; 106 66; 
 107 369; 108 51; 109 218; 110 33; 111 80; 
 112 9; 113 18; 114 4; 115 51; 116 21; 
 117 103; 118 48; 119 466; 120 184; 121 241; 
 122 41; 123 83; 124 14; 125 37; 127 18; 
 128 10; 129 1000; 130 156; 131 242; 132 96; 
 133 264; 134 62; 135 137; 136 18; 137 44; 
 138 10; 139 27; 141 30; 142 11; 143 175; 
 144 58; 145 262; 146 58; 150 6; 151 24; 
 153 14; 155 53; 156 48; 157 106; 158 104; 
 159 240; 160 90; 161 164; 162 20; 163 77; 
 165 21; 166 6; 167 21; 168 18; 169 53; 
 170 26; 171 84; 172 40; 173 138; 174 64; 
 175 62; 176 12; 177 14; 179 32; 180 13; 
 181 24; 182 12; 183 37; 184 21; 185 72; 
 186 26; 187 51; 188 35; 189 48; 191 29; 
 194 14; 195 11; 196 14; 197 43; 198 20; 
 199 82; 200 26; 201 58; 202 14; 203 34; 
 204 6; 207 127; 211 215; 212 61; 213 151; 
 214 57; 215 35; 217 39; 218 4; 219 15; 
 225 48; 226 28; 227 89; 228 75; 229 52; 
 231 9; 232 5; 233 10; 237 9; 239 40; 
 240 26; 241 39; 242 12; 243 44; 244 12; 
 245 4; 247 5; 252 4; 253 110; 254 51; 
 255 119; 256 68; 257 210; 258 44; 259 10; 
 262 5; 265 20; 267 34; 268 14; 269 9; 
 270 10; 271 12; 273 14; 274 3; 280 3; 
 281 345; 282 77; 286 6; 289 5; 296 514; 
 297 124; 298 18; 299 11; 300 6; 301 16; 
 302 3; 303 16; 304 9; 309 3; 312 6; 
 315 9; 316 3; 317 9; 318 9; 321 2; 
 328 6; 329 5; 331 10; 333 5; 334 4; 
 335 2; 336 3; 337 5; 339 7; 343 41; 
 344 18; 347 5; 352 5; 354 5; 355 22; 
 366 2; 367 4; 369 11; 371 104; 372 43; 
 373 4; 379 36; 380 5; 384 3; 386 566; 
 387 176; 392 2; 393 4; 394 20; 395 6; 
 427 4; 433 2; 438 1; 442 2; 447 3; 
 449 3; 453 2; 455 3; 456 2; 460 3; 
 467 6; 469 39; 470 16; 475 10; 477 6; 
 480 5; 484 29; 485 18; 486 3; 508 2; 
 550 7; 557 2; 564 3; 567 2; 572 1; 

Name: M001190_A337006-101-xxx_NA_1198968,25_TRUE_MDN35_FAME_Fluorescein, 5(6)-carboxy- (4TMS)
Synon: MST N: Fluorescein, 5(6)-carboxy- (4TMS)
Synon: RI: 1198968,25
Synon: RI MDN35 FAME: TRUE
Synon: MST: A337006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A337006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001190_NA_correct
Synon: METB N: 2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-terephthalic acid
Synon: METB N: Fluorescein, 5(6)-carboxy-
Synon: METB InChI: InChI=1S/C21H12O7/c22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)16-7-10(20(24)25)1-4-13(16)21(26)27/h1-9,22H,(H,24,25)(H,26,27)
Synon: METB InChIKey: YILMHDCPZJTMGI-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/beceaad3-704e-460e-9623-1bd20ba445b7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C33H44O7Si4
MW: 665,041
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2873
Num Peaks: 182
 70 36; 72 134; 76 62; 77 71; 78 13; 
 86 20; 91 17; 93 7; 100 81; 101 11; 
 103 27; 105 10; 106 5; 112 4; 115 9; 
 117 10; 119 12; 121 5; 130 1; 131 21; 
 132 1; 133 85; 134 7; 135 18; 163 7; 
 165 7; 175 4; 179 3; 189 3; 191 9; 
 192 4; 193 5; 200 15; 201 10; 207 12; 
 208 7; 211 31; 212 10; 213 31; 224 13; 
 226 22; 227 16; 229 10; 237 11; 238 18; 
 239 26; 240 12; 241 10; 242 6; 243 4; 
 250 5; 251 14; 252 9; 253 14; 254 2; 
 255 8; 258 3; 265 15; 266 32; 267 36; 
 268 17; 269 14; 270 10; 273 6; 280 23; 
 281 13; 282 10; 283 19; 284 18; 285 20; 
 286 5; 287 23; 288 9; 295 14; 297 9; 
 298 11; 309 1; 310 5; 312 13; 313 7; 
 314 4; 315 9; 317 6; 323 2; 324 26; 
 325 13; 326 13; 327 7; 328 7; 329 10; 
 330 11; 339 4; 340 12; 341 18; 342 70; 
 343 42; 344 11; 353 1; 354 7; 355 18; 
 356 41; 357 101; 358 103; 359 84; 360 16; 
 361 7; 368 6; 369 5; 370 3; 372 5; 
 384 42; 385 18; 398 9; 399 17; 400 4; 
 401 18; 402 4; 403 2; 414 14; 415 18; 
 416 23; 417 13; 426 5; 427 5; 428 25; 
 429 90; 430 414; 431 1000; 432 455; 433 159; 
 434 36; 435 3; 442 15; 443 5; 444 6; 
 456 9; 457 20; 458 19; 459 37; 460 26; 
 461 7; 471 7; 472 6; 474 8; 475 34; 
 476 5; 477 5; 478 1; 483 3; 484 28; 
 485 16; 486 21; 487 8; 488 19; 500 3; 
 501 12; 502 24; 503 11; 531 6; 533 7; 
 544 4; 545 14; 546 63; 547 162; 548 210; 
 549 122; 550 50; 551 11; 560 6; 561 7; 
 562 11; 571 3; 572 24; 573 57; 574 161; 
 575 114; 576 56; 577 15; 589 13; 590 32; 
 591 20; 592 9; 

Name: M000800_A338001-101-xxx_NA_1132087,38_TRUE_MDN35_FAME_Lanosterol (1TMS)
Synon: MST N: Lanosterol (1TMS)
Synon: RI: 1132087,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A338001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A338001-101-xxx_
Synon: MST SEL MASS: 393|483|498|109|241
Synon: METB: M000800_NA_preferred
Synon: METB N: (3beta)-lanosta-8,24-dien-3-ol
Synon: METB N: (3beta,5alpha)-4,4,14-trimethylcholesta-8,24-dien-3-ol
Synon: METB N: 3 beta- Hydroxy- 8,24- lanostadiene
Synon: METB N: 3beta-Hydroxy-8,24-Ianostadiene
Synon: METB N: 3beta-Hydroxy-8,24-lanostadiene
Synon: METB N: 3ß-Hydroxy-8,24-Ladostadiene
Synon: METB N: 4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol
Synon: METB N: lanosta-8,24-dien-3beta-ol
Synon: METB N: Lanosta-8,24-dien-3-ol, (3-beta)-
Synon: METB N: lanosterol
Synon: METB N: Lanosterol
Synon: METB CAS: 79-63-0
Synon: METB KEGG: C01724
Synon: METB MAPMAN: Lanosterol
Synon: METB InChI: InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1
Synon: METB InChIKey: CAHGCLMLTWQZNJ-BQNIITSRSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4d80e750-4caa-47e0-ac64-abe245e61dd9.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C33H58OSi
MW: 498,900
CAS#: NA
Comment: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2874
Num Peaks: 234
 70 202; 71 84; 72 35; 76 102; 77 239; 
 78 53; 79 434; 80 49; 81 834; 82 116; 
 83 415; 84 34; 85 38; 87 13; 88 12; 
 89 45; 90 10; 91 513; 92 69; 93 545; 
 94 74; 95 922; 96 85; 97 144; 98 15; 
 99 36; 101 52; 102 14; 103 65; 104 22; 
 105 591; 106 88; 107 537; 108 76; 109 1000; 
 110 90; 111 104; 112 11; 113 18; 114 16; 
 115 108; 116 46; 117 241; 118 49; 119 545; 
 120 86; 121 460; 122 89; 123 323; 124 34; 
 125 22; 126 6; 127 31; 128 97; 129 653; 
 130 116; 131 330; 132 65; 133 334; 134 73; 
 135 388; 136 64; 137 134; 138 19; 139 10; 
 141 61; 142 59; 143 203; 144 73; 145 321; 
 146 70; 150 30; 151 42; 152 20; 153 26; 
 154 23; 155 60; 156 43; 157 212; 158 60; 
 159 260; 160 95; 161 256; 162 50; 163 122; 
 164 20; 165 45; 166 14; 167 20; 168 14; 
 169 54; 170 27; 171 142; 172 47; 173 217; 
 174 64; 175 179; 176 32; 177 56; 178 15; 
 179 22; 180 7; 181 16; 182 12; 183 61; 
 184 21; 185 117; 186 39; 187 258; 188 60; 
 189 214; 190 52; 191 78; 192 18; 193 22; 
 195 13; 196 7; 197 45; 198 20; 199 103; 
 200 29; 201 125; 202 30; 203 90; 204 22; 
 205 28; 206 9; 207 36; 208 8; 209 13; 
 211 45; 212 23; 213 99; 214 48; 215 155; 
 216 33; 217 45; 218 9; 219 14; 220 8; 
 223 8; 225 42; 226 16; 227 149; 228 34; 
 229 135; 230 27; 231 24; 232 6; 233 5; 
 237 9; 239 25; 240 14; 241 225; 242 48; 
 243 68; 244 18; 245 15; 246 5; 251 7; 
 253 21; 254 9; 255 106; 256 26; 257 56; 
 258 15; 259 12; 261 5; 265 9; 266 11; 
 267 19; 269 44; 270 16; 271 28; 272 31; 
 273 17; 279 5; 281 31; 282 13; 283 39; 
 284 10; 285 13; 286 6; 295 15; 297 23; 
 298 8; 299 9; 309 24; 310 7; 311 45; 
 312 13; 313 6; 317 5; 319 6; 323 23; 
 324 8; 325 9; 326 7; 331 12; 332 6; 
 337 15; 339 11; 341 6; 345 8; 346 5; 
 349 5; 350 17; 351 21; 352 11; 355 6; 
 357 7; 377 6; 378 8; 386 6; 392 17; 
 393 556; 394 218; 395 47; 407 7; 408 5; 
 413 12; 414 6; 427 4; 482 12; 483 147; 
 484 91; 485 29; 486 12; 487 4; 497 13; 
 498 144; 499 81; 500 26; 501 8; 

Name: M000183_A338002-101-xxx_NA_1128247,38_TRUE_MDN35_FAME_Sitosterol, beta- (1TMS)
Synon: MST N: Sitosterol, beta- (1TMS)
Synon: RI: 1128247,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A338002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A338002-101-xxx_
Synon: MST SEL MASS: 396|357|486|471|129
Synon: METB: M000183_beta-_preferred
Synon: METB N: (-)-beta-Sitosterol
Synon: METB N: (24R)-Ethylcholest-5-en-3beta-ol
Synon: METB N: (24R)-Stigmast-5-en-3beta-ol
Synon: METB N: (3beta)-Stigmast-5-en-3-ol
Synon: METB N: 22,23-Dihydrostigmasterol
Synon: METB N: 24alpha-Ethylcholesterol
Synon: METB N: 24beta-Ethylcholesterol
Synon: METB N: 5-Stigmasten-3beta-ol
Synon: METB N: alpha-Dihydrofucosterol
Synon: METB N: Azuprostat
Synon: METB N: beta-Sitosterin
Synon: METB N: beta-Sitosterol
Synon: METB N: b-Sitosterol
Synon: METB N: Cupreol
Synon: METB N: Nimbosterol
Synon: METB N: sitosterol
Synon: METB N: Sitosterol, beta-
Synon: METB N: stigmast-5-en-3beta-ol
Synon: METB N: Stigmast-5-en-3-ol, (3beta)-
Synon: METB N: Triastonal
Synon: METB CAS: 83-46-5
Synon: METB KEGG: C01753
Synon: METB MAPMAN: beta-Sitosterol
Synon: METB InChI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
Synon: METB InChIKey: KZJWDPNRJALLNS-VJSFXXLFSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8fd18f97-add1-44df-b5f7-4fab5dfe16bb.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C32H58OSi
MW: 486,889
CAS#: NA
Comment: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2875
Num Peaks: 216
 71 298; 72 32; 76 45; 77 101; 79 266; 
 81 434; 82 39; 83 150; 84 18; 85 239; 
 86 16; 87 6; 89 28; 91 308; 92 59; 
 93 284; 94 58; 95 442; 96 37; 97 120; 
 99 58; 101 37; 103 38; 104 22; 105 346; 
 106 71; 107 344; 108 65; 109 221; 110 29; 
 111 98; 112 8; 113 22; 115 58; 116 28; 
 117 131; 118 46; 119 339; 120 173; 121 324; 
 122 51; 123 100; 124 13; 125 43; 127 24; 
 129 1000; 130 166; 131 212; 132 63; 133 222; 
 134 55; 135 150; 136 30; 137 51; 138 9; 
 139 21; 141 29; 143 179; 144 47; 145 317; 
 146 83; 150 15; 151 33; 152 8; 153 14; 
 155 80; 156 19; 157 85; 158 42; 159 214; 
 160 140; 161 161; 162 37; 163 122; 164 18; 
 165 26; 166 5; 167 9; 168 12; 169 33; 
 170 10; 171 56; 172 19; 173 117; 174 37; 
 175 66; 176 9; 177 61; 178 13; 179 20; 
 181 22; 182 13; 183 18; 185 48; 186 15; 
 187 36; 189 54; 190 8; 191 27; 193 15; 
 194 6; 195 14; 196 15; 197 24; 199 49; 
 200 21; 201 43; 203 68; 204 13; 205 15; 
 207 18; 208 5; 209 8; 211 9; 213 98; 
 214 30; 215 50; 216 9; 217 72; 218 11; 
 219 13; 221 17; 222 5; 223 3; 225 6; 
 227 24; 228 20; 229 27; 230 5; 231 16; 
 232 3; 233 19; 234 16; 235 15; 236 4; 
 239 10; 241 20; 242 7; 243 9; 245 27; 
 247 29; 248 9; 249 7; 250 8; 251 4; 
 253 15; 255 139; 256 29; 257 8; 259 31; 
 261 29; 262 7; 267 3; 269 6; 271 4; 
 273 19; 274 16; 275 89; 276 18; 277 3; 
 283 16; 284 6; 285 4; 287 22; 288 16; 
 289 10; 290 4; 291 6; 297 4; 299 3; 
 301 15; 302 18; 303 31; 304 9; 311 3; 
 313 4; 314 3; 315 7; 316 4; 325 4; 
 327 7; 329 32; 330 9; 339 9; 340 3; 
 341 10; 342 9; 343 9; 345 7; 353 12; 
 354 25; 355 30; 356 96; 357 365; 358 102; 
 359 15; 367 16; 368 21; 369 8; 370 10; 
 381 168; 382 48; 383 10; 396 364; 397 125; 
 398 20; 399 3; 444 4; 471 48; 472 20; 
 473 7; 484 6; 486 151; 487 60; 488 16; 
 489 6; 

Name: M000000_A338003-101-xxx_NA_1116391,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1116391,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A338003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A338003-101-xxx_
Synon: MST SEL MASS: 271|357|277|129|103
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6eb7da5a-5bf4-4332-9f0f-a62e41acf6f8.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2876
Num Peaks: 16
 103 528; 129 855; 133 327; 143 145; 155 195; 
 189 126; 211 283; 227 107; 243 176; 271 1000; 
 272 220; 273 101; 299 270; 341 201; 357 629; 
 358 189; 

Name: M000000_A338004-101-xxx_NA_1116965,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1116965,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A338004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A338004-101-xxx_
Synon: MST SEL MASS: 204|217|361|451|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1787725c-4bb5-4038-81b0-1da64f11e421.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2877
Num Peaks: 157
 80 5; 81 15; 82 9; 84 4; 85 7; 
 87 9; 89 8; 94 6; 97 29; 101 9; 
 102 6; 103 224; 104 22; 105 11; 106 6; 
 109 26; 115 7; 116 8; 117 59; 118 8; 
 119 10; 127 9; 129 138; 130 13; 131 24; 
 133 31; 135 10; 140 14; 142 8; 143 20; 
 145 16; 153 4; 155 23; 156 10; 157 40; 
 158 7; 159 8; 161 7; 162 4; 163 9; 
 168 6; 169 111; 170 16; 171 24; 173 18; 
 174 11; 177 4; 183 11; 185 8; 189 50; 
 190 12; 191 123; 192 15; 193 18; 197 4; 
 199 17; 200 7; 201 8; 203 11; 204 1000; 
 205 202; 206 77; 207 30; 209 7; 217 453; 
 218 119; 219 47; 220 8; 221 104; 222 18; 
 223 17; 224 4; 226 3; 227 6; 228 5; 
 229 11; 230 6; 231 23; 232 4; 233 15; 
 234 6; 235 3; 241 6; 242 4; 243 72; 
 244 17; 245 17; 246 4; 247 8; 257 9; 
 258 5; 259 17; 260 4; 261 5; 263 6; 
 264 5; 269 3; 271 83; 272 15; 273 15; 
 274 3; 276 3; 278 4; 285 3; 287 5; 
 289 29; 290 9; 291 13; 292 6; 294 3; 
 295 67; 296 24; 297 15; 298 4; 305 27; 
 306 8; 307 6; 310 5; 312 3; 314 4; 
 315 3; 317 35; 318 10; 319 35; 320 9; 
 321 5; 331 35; 332 33; 333 16; 334 5; 
 335 5; 345 9; 348 3; 360 4; 361 593; 
 362 188; 363 92; 364 19; 365 4; 369 55; 
 370 14; 371 11; 377 6; 378 5; 379 11; 
 380 4; 381 4; 387 4; 400 6; 435 3; 
 451 17; 452 9; 453 5; 454 3; 467 3; 
 539 3; 569 4; 

Name: M000000_A338005-101-xxx_NA_1115252,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1115252,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A338005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A338005-101-xxx_
Synon: MST SEL MASS: 482|190|203|175|255
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/565bd796-6769-4fe6-927f-4905d99725df.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2878
Num Peaks: 45
 81 247; 93 263; 95 294; 105 253; 107 253; 
 109 156; 117 223; 119 400; 121 180; 123 84; 
 129 220; 131 273; 133 272; 134 151; 143 198; 
 157 167; 159 159; 160 116; 161 166; 162 77; 
 163 88; 171 108; 172 67; 175 280; 176 90; 
 185 85; 187 203; 188 235; 189 557; 190 1000; 
 201 203; 202 188; 203 214; 213 80; 215 195; 
 227 74; 239 67; 241 110; 242 43; 255 102; 
 256 67; 377 87; 482 806; 483 303; 484 78; 

Name: M000000_A338006-101-xxx_NA_1116188,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1116188,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A338006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A338006-101-xxx_
Synon: MST SEL MASS: 218|498|279|203|408
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4b1def91-af25-4fa6-b7e2-7dd41b4b43d3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2879
Num Peaks: 120
 70 9; 71 6; 76 11; 77 19; 78 3; 
 79 65; 80 19; 81 127; 82 11; 83 30; 
 85 3; 91 62; 93 109; 94 73; 95 176; 
 96 15; 97 19; 101 8; 103 11; 105 96; 
 106 17; 107 112; 108 38; 109 105; 110 10; 
 111 21; 115 11; 117 37; 119 109; 120 34; 
 121 93; 122 43; 123 52; 124 7; 125 4; 
 127 3; 129 74; 130 12; 131 34; 133 87; 
 134 47; 135 104; 136 76; 137 53; 138 6; 
 141 5; 143 31; 144 13; 145 33; 150 13; 
 151 11; 155 5; 156 4; 157 22; 158 7; 
 159 26; 161 63; 162 35; 163 29; 164 6; 
 169 6; 170 3; 171 10; 173 18; 175 101; 
 176 27; 177 23; 178 4; 179 3; 183 6; 
 185 5; 187 21; 189 247; 190 190; 191 45; 
 193 9; 197 4; 199 4; 201 16; 203 460; 
 204 77; 205 25; 207 14; 209 5; 211 15; 
 212 3; 213 4; 215 14; 216 6; 218 1000; 
 219 153; 220 16; 225 3; 227 3; 229 13; 
 230 3; 231 9; 232 3; 237 3; 241 3; 
 243 8; 244 3; 245 3; 255 7; 257 23; 
 258 7; 259 3; 269 6; 271 12; 272 10; 
 279 29; 280 12; 284 3; 393 12; 394 3; 
 407 3; 408 5; 483 7; 498 14; 499 6; 

Name: M000000_A338007-101-xxx_NA_1117888,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1117888,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A338007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A338007-101-xxx_
Synon: MST SEL MASS: 437|361|217|169|271
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d66622cd-08c1-4ae1-87d2-cacf3f9164b5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2880
Num Peaks: 36
 77 427; 78 179; 79 821; 100 179; 103 462; 
 117 179; 129 391; 131 215; 133 323; 135 251; 
 169 251; 189 108; 191 251; 193 287; 204 323; 
 205 108; 207 857; 208 143; 209 143; 217 964; 
 218 179; 219 108; 221 251; 243 143; 267 108; 
 271 179; 281 251; 327 108; 341 179; 355 108; 
 361 1000; 362 323; 363 143; 415 72; 437 143; 
 451 143; 

Name: M000196_A338008-101-xxx_NA_1163692,12_TRUE_MDN35_FAME_Phylloquinone
Synon: MST N: Phylloquinone
Synon: RI: 1163692,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A338008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A338008-101-xxx_
Synon: MST SEL MASS: 225|186|198|450|435
Synon: METB: M000196_(2E,7R,11R)-_preferred
Synon: METB N: (2-Methyl-3-phytyl-1,4-naphthoquinone
Synon: METB N: 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione
Synon: METB N: 2-Methyl-3-phytyl-1,4-naphthoquinone
Synon: METB N: Phyllodihydroquinone
Synon: METB N: Phyllohydroquinone
Synon: METB N: phylloquinone
Synon: METB N: Phylloquinone
Synon: METB N: Phytonadione
Synon: METB N: Vitamin K1
Synon: METB N: Vitamin- K1
Synon: METB CAS: 84-80-0
Synon: METB KEGG: C02059
Synon: METB MAPMAN: Vitamin K1
Synon: METB InChI: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
Synon: METB InChIKey: MBWXNTAXLNYFJB-NKFFZRIASA-N
Synon: METB CLASS: Terpenoid (Quinone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/84c51b31-3ce2-476b-be66-a84bdd46a513.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C31H46O2
MW: 450,697
CAS#: 84-80-0
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2881
Num Peaks: 257
 70 64; 71 330; 72 20; 76 125; 77 211; 
 78 33; 79 99; 80 26; 81 154; 82 33; 
 83 152; 84 19; 85 77; 86 12; 87 10; 
 88 10; 89 36; 90 8; 91 96; 92 17; 
 93 51; 94 23; 95 94; 96 16; 97 84; 
 98 14; 99 15; 100 4; 101 10; 102 17; 
 103 30; 104 88; 105 314; 106 27; 107 28; 
 108 9; 109 64; 110 10; 111 35; 112 7; 
 113 12; 114 11; 115 148; 116 25; 117 14; 
 118 7; 119 26; 120 4; 121 15; 122 4; 
 123 26; 124 5; 125 10; 126 11; 127 55; 
 128 128; 129 105; 130 34; 131 32; 132 8; 
 133 134; 134 15; 135 9; 136 2; 137 12; 
 138 6; 139 25; 140 9; 141 126; 142 34; 
 143 36; 144 13; 145 13; 146 4; 150 5; 
 151 20; 152 80; 153 71; 154 24; 155 36; 
 156 8; 157 73; 158 80; 159 46; 160 13; 
 161 23; 162 5; 163 7; 164 7; 165 90; 
 166 41; 167 31; 168 17; 169 79; 170 25; 
 171 54; 172 14; 173 26; 174 44; 175 10; 
 176 8; 177 11; 178 61; 179 55; 180 16; 
 181 139; 182 41; 183 39; 184 20; 185 27; 
 186 1000; 187 546; 188 98; 189 17; 190 6; 
 191 11; 192 9; 193 29; 194 23; 195 63; 
 196 37; 197 224; 198 524; 199 142; 200 72; 
 201 18; 202 8; 203 6; 204 4; 205 6; 
 206 5; 207 25; 208 20; 209 73; 210 64; 
 211 160; 212 54; 213 39; 214 10; 215 5; 
 216 3; 217 4; 218 2; 219 5; 220 4; 
 221 25; 222 16; 223 57; 224 100; 225 627; 
 226 283; 227 158; 228 31; 229 7; 230 2; 
 231 3; 232 1; 233 1; 234 2; 235 6; 
 236 5; 237 16; 238 15; 239 63; 240 21; 
 241 17; 242 16; 243 6; 244 1; 247 1; 
 248 2; 249 6; 250 2; 251 8; 252 6; 
 253 15; 254 13; 255 5; 256 3; 259 5; 
 260 2; 262 0; 263 2; 264 3; 265 6; 
 266 3; 267 32; 268 10; 269 6; 270 3; 
 272 1; 273 1; 274 2; 275 1; 277 3; 
 279 3; 280 4; 281 10; 282 7; 285 2; 
 290 1; 291 3; 292 2; 293 1; 294 2; 
 295 5; 296 10; 307 1; 309 3; 310 2; 
 311 2; 312 2; 322 2; 323 1; 324 3; 
 325 2; 327 1; 336 2; 337 2; 338 1; 
 339 2; 341 1; 353 1; 355 1; 386 2; 
 407 1; 422 2; 430 2; 433 2; 434 2; 
 435 10; 436 5; 437 2; 448 1; 449 14; 
 450 209; 451 127; 452 35; 453 10; 454 2; 
 455 2; 458 2; 465 2; 474 2; 476 1; 
 485 1; 497 1; 515 0; 535 1; 544 1; 
 552 1; 554 2; 557 1; 565 1; 571 1; 
 583 1; 587 1; 

Name: M000821_A338010-101-xxx_NA_1125030,88_PRED_MDN35_FAME_Obtusifoliol (1TMS)
Synon: MST N: Obtusifoliol (1TMS)
Synon: RI: 1125030,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A338010-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A338010-101-xxx_
Synon: MST SEL MASS: 393|483|498|109|241
Synon: METB: M000821_(3.beta.,4.alpha.,5.alpha.)-_preferred
Synon: METB N: Ergosta-8,24(28)-dien-3-ol, 4,14-dimethyl-, (3beta,4alpha,5alpha)-
Synon: METB N: obtusifoliol
Synon: METB N: Obtusifoliol
Synon: METB CAS: 16910-32-0
Synon: METB KEGG: C01943
Synon: METB InChI: InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1
Synon: METB InChIKey: MMNYKQIDRZNIKT-VSADUBDNSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/517c4112-9dca-494b-a296-bb5dd6660e45.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C33H58OSi
MW: 498,900
CAS#: 55622-52-1
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2882
Num Peaks: 301
 70 96; 71 114; 72 26; 76 122; 77 250; 
 78 41; 79 519; 80 55; 81 950; 82 104; 
 83 557; 84 119; 85 68; 86 8; 87 13; 
 88 8; 89 46; 90 8; 91 615; 92 78; 
 93 656; 94 79; 95 1000; 96 93; 97 322; 
 98 28; 99 30; 100 5; 101 40; 102 12; 
 103 69; 104 23; 105 901; 106 114; 107 630; 
 108 89; 109 618; 110 60; 111 91; 112 8; 
 113 13; 114 10; 115 126; 116 48; 117 279; 
 118 56; 119 620; 120 106; 121 479; 122 83; 
 123 379; 124 64; 125 71; 126 12; 127 35; 
 128 107; 129 397; 130 93; 131 412; 132 78; 
 133 393; 134 81; 135 248; 136 40; 137 116; 
 138 15; 139 10; 140 3; 141 76; 142 76; 
 143 243; 144 76; 145 430; 146 78; 150 38; 
 151 69; 152 21; 153 30; 154 20; 155 79; 
 156 56; 157 248; 158 104; 159 367; 160 109; 
 161 255; 162 41; 163 174; 164 28; 165 46; 
 166 15; 167 25; 168 17; 169 86; 170 30; 
 171 188; 172 53; 173 307; 174 78; 175 245; 
 176 43; 177 64; 178 18; 179 25; 180 8; 
 181 20; 182 15; 183 69; 184 23; 185 150; 
 186 43; 187 187; 188 40; 189 74; 190 15; 
 191 43; 192 10; 193 17; 194 5; 195 20; 
 196 15; 197 111; 198 31; 199 142; 200 48; 
 201 162; 202 35; 203 50; 204 8; 205 20; 
 206 3; 207 7; 208 3; 209 15; 210 53; 
 211 61; 212 23; 213 147; 214 38; 215 225; 
 216 43; 217 46; 218 8; 219 13; 220 3; 
 221 3; 222 2; 223 18; 224 8; 225 41; 
 226 20; 227 291; 228 61; 229 73; 230 15; 
 231 20; 232 3; 233 10; 234 3; 235 2; 
 236 2; 237 8; 238 5; 239 33; 240 12; 
 241 136; 242 33; 243 43; 244 10; 245 13; 
 246 3; 247 3; 249 2; 251 8; 252 8; 
 253 30; 254 8; 255 53; 256 18; 257 17; 
 258 5; 259 7; 260 2; 261 3; 262 2; 
 263 3; 264 2; 265 5; 266 5; 267 51; 
 268 15; 269 66; 270 17; 271 30; 272 8; 
 273 7; 274 2; 275 2; 277 2; 279 3; 
 280 2; 281 21; 282 8; 283 21; 284 8; 
 285 21; 286 18; 287 8; 288 2; 289 3; 
 290 2; 291 2; 293 2; 294 2; 295 36; 
 296 12; 297 17; 298 5; 299 5; 300 3; 
 301 2; 303 5; 304 2; 305 40; 306 12; 
 307 5; 308 2; 309 84; 310 26; 311 21; 
 312 7; 313 5; 314 2; 315 2; 316 2; 
 317 81; 318 25; 319 10; 320 2; 323 15; 
 324 5; 325 5; 326 3; 327 2; 328 2; 
 329 2; 330 2; 331 20; 332 8; 333 3; 
 337 10; 338 5; 339 3; 340 2; 343 2; 
 345 2; 346 2; 351 2; 357 3; 358 2; 
 359 5; 360 2; 365 15; 366 10; 367 2; 
 371 2; 372 3; 373 2; 374 2; 378 2; 
 379 2; 385 3; 386 2; 391 2; 392 8; 
 393 236; 394 114; 395 26; 396 5; 399 18; 
 400 8; 401 2; 407 2; 408 3; 409 2; 
 414 2; 455 7; 456 8; 457 3; 458 2; 
 482 13; 483 129; 484 131; 485 48; 486 13; 
 487 2; 497 7; 498 89; 499 63; 500 23; 
 501 5; 

Name: M001189_A338011-101-xxx_NA_1067163,75_TRUE_MDN35_FAME_Sphingosine, O-1-beta-galactosyl- (7TMS)
Synon: MST N: Sphingosine, O-1-beta-galactosyl- (7TMS)
Synon: RI: 1067163,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A338011-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A338011-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001189_NA_correct
Synon: METB N: 2-(2-Amino-3-hydroxy-octadec-4-enyloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
Synon: METB N: Sphingosine, O-1-beta-galactosyl-
Synon: METB KEGG: C01747
Synon: METB InChI: InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18?,19?,20-,21+,22+,23-,24-/m1/s1
Synon: METB InChIKey: HHJTWTPUPVQKNA-COTUJBGDSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0c16281b-9e25-4845-9598-c35285e3c942.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C45H103NO7Si7
MW: 966,901
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2883
Num Peaks: 514
 70 43; 71 23; 72 53; 76 27; 77 28; 
 79 22; 80 20; 81 119; 82 21; 83 45; 
 84 33; 85 36; 86 19; 87 19; 88 12; 
 89 36; 90 6; 91 13; 92 3; 93 12; 
 94 11; 95 59; 96 19; 97 23; 98 13; 
 99 32; 100 385; 101 93; 102 1000; 103 568; 
 104 83; 105 27; 106 4; 107 6; 108 6; 
 109 48; 110 8; 111 28; 112 8; 113 67; 
 114 38; 115 419; 116 277; 117 141; 118 24; 
 119 17; 120 4; 121 6; 122 4; 123 8; 
 124 4; 125 7; 126 6; 127 49; 128 33; 
 129 695; 130 113; 131 153; 132 70; 133 116; 
 134 19; 135 14; 136 3; 137 3; 138 3; 
 139 12; 140 8; 141 17; 142 93; 143 66; 
 144 23; 145 18; 146 18; 150 13; 151 7; 
 152 8; 153 15; 154 25; 155 125; 156 36; 
 157 92; 158 18; 159 12; 160 66; 161 15; 
 162 5; 163 16; 164 3; 165 2; 166 5; 
 167 6; 168 15; 169 443; 170 69; 171 44; 
 172 15; 173 14; 174 12; 175 9; 176 4; 
 177 10; 178 3; 179 2; 180 2; 181 6; 
 182 5; 183 17; 184 5; 185 4; 186 5; 
 187 9; 188 17; 189 54; 190 18; 191 126; 
 192 25; 193 12; 194 6; 195 3; 196 3; 
 197 3; 198 6; 199 14; 200 5; 201 6; 
 202 6; 203 43; 204 120; 205 78; 206 22; 
 207 13; 208 3; 209 2; 210 3; 211 2; 
 212 2; 213 2; 214 3; 215 8; 216 12; 
 217 259; 218 62; 219 29; 220 6; 221 18; 
 222 15; 223 5; 224 2; 225 1; 226 3; 
 227 13; 228 8; 229 37; 230 21; 231 20; 
 232 8; 233 13; 234 5; 235 2; 236 1; 
 237 1; 238 1; 239 2; 240 6; 241 14; 
 242 9; 243 113; 244 31; 245 34; 246 18; 
 247 14; 248 4; 249 2; 250 1; 251 1; 
 252 1; 253 1; 254 1; 255 4; 256 3; 
 257 7; 258 30; 259 19; 260 6; 261 3; 
 262 2; 263 2; 264 3; 265 3; 266 1; 
 267 1; 268 1; 269 1; 270 16; 271 118; 
 272 30; 273 18; 274 5; 275 2; 276 1; 
 277 2; 278 2; 279 3; 280 1; 281 1; 
 282 1; 283 1; 284 3; 285 1; 286 1; 
 287 1; 288 1; 289 3; 290 1; 291 7; 
 292 5; 293 3; 294 3; 295 2; 296 1; 
 297 1; 298 1; 299 0; 300 1; 301 0; 
 302 0; 303 1; 304 1; 305 15; 306 6; 
 307 4; 308 2; 309 1; 310 1; 311 28; 
 312 26; 313 8; 314 3; 315 1; 316 1; 
 317 4; 318 4; 319 48; 320 16; 321 8; 
 322 4; 323 2; 324 1; 325 1; 326 0; 
 327 1; 328 1; 329 1; 330 6; 331 26; 
 332 13; 333 7; 334 3; 335 2; 336 4; 
 337 2; 338 2; 339 1; 340 0; 341 0; 
 342 0; 343 1; 344 1; 345 3; 346 1; 
 347 1; 348 1; 349 1; 350 0; 351 0; 
 352 0; 353 0; 354 0; 355 0; 356 0; 
 357 0; 358 0; 359 8; 360 10; 361 318; 
 362 110; 363 53; 364 13; 365 4; 366 1; 
 367 0; 368 0; 369 1; 370 0; 371 0; 
 372 0; 373 1; 374 0; 375 0; 376 0; 
 377 0; 378 0; 379 0; 380 0; 381 0; 
 382 1; 383 1; 384 4; 385 2; 386 1; 
 387 1; 388 0; 390 0; 391 0; 392 0; 
 393 0; 394 0; 395 0; 396 1; 397 0; 
 398 0; 399 0; 400 0; 401 1; 402 8; 
 403 3; 404 2; 405 1; 406 1; 407 0; 
 408 0; 409 1; 410 6; 411 4; 412 10; 
 413 5; 414 2; 415 1; 416 0; 418 0; 
 419 0; 420 2; 421 1; 422 1; 423 0; 
 424 1; 425 1; 426 4; 427 2; 428 1; 
 429 0; 430 0; 431 0; 433 0; 434 0; 
 435 1; 436 0; 437 0; 438 0; 439 0; 
 440 0; 441 0; 442 0; 443 0; 444 0; 
 445 0; 446 0; 447 0; 448 0; 449 1; 
 450 1; 451 1; 452 1; 453 1; 454 3; 
 455 2; 456 1; 457 1; 458 0; 459 0; 
 460 0; 461 0; 462 0; 463 0; 464 0; 
 465 0; 466 0; 467 0; 468 0; 469 0; 
 470 0; 471 0; 472 0; 473 0; 474 1; 
 475 1; 476 1; 477 1; 478 1; 479 0; 
 480 0; 481 0; 482 0; 483 0; 484 0; 
 485 0; 486 0; 487 0; 488 0; 489 0; 
 490 0; 491 2; 492 14; 493 10; 494 6; 
 495 5; 496 3; 497 1; 498 1; 499 0; 
 500 0; 501 0; 502 0; 503 0; 504 0; 
 505 0; 506 0; 507 0; 508 0; 509 0; 
 510 0; 511 0; 512 0; 513 0; 514 0; 
 515 0; 516 0; 517 0; 518 0; 519 0; 
 520 0; 521 0; 522 0; 523 0; 524 0; 
 525 0; 526 0; 527 0; 528 0; 529 0; 
 530 0; 531 0; 532 0; 533 0; 534 0; 
 535 0; 536 0; 537 0; 538 0; 539 1; 
 540 1; 541 1; 542 1; 543 1; 544 0; 
 545 0; 546 0; 547 0; 548 0; 549 0; 
 550 0; 551 0; 552 0; 553 0; 554 0; 
 555 0; 556 0; 557 0; 558 0; 559 0; 
 560 0; 561 0; 562 0; 563 0; 564 1; 
 565 2; 566 1; 567 1; 568 0; 569 0; 
 570 0; 571 0; 572 0; 573 0; 574 0; 
 575 0; 576 0; 577 0; 578 0; 579 0; 
 580 2; 581 21; 582 125; 583 86; 584 49; 
 585 20; 586 7; 587 2; 588 0; 589 0; 
 590 0; 591 0; 592 0; 593 0; 

Name: M000000_A339001-101-xxx_NA_1117918,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1117918,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A339001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A339001-101-xxx_
Synon: MST SEL MASS: 174|290|361|450|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/598a461b-05b4-4548-8136-45c94bf68105.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2884
Num Peaks: 157
 72 11; 86 138; 87 13; 88 6; 89 8; 
 90 1; 100 66; 101 14; 102 7; 103 60; 
 104 6; 109 3; 115 4; 116 5; 117 32; 
 118 3; 129 60; 130 18; 131 19; 132 4; 
 133 16; 134 2; 136 1; 139 3; 142 3; 
 143 8; 144 4; 145 4; 146 4; 150 2; 
 153 3; 155 8; 156 2; 157 8; 158 7; 
 159 3; 160 2; 161 2; 169 20; 170 4; 
 171 2; 172 8; 173 3; 174 1000; 175 182; 
 176 81; 177 13; 178 2; 184 1; 185 1; 
 186 7; 187 2; 188 2; 189 9; 190 3; 
 198 1; 199 1; 200 3; 201 4; 202 19; 
 203 8; 210 1; 212 1; 213 1; 214 1; 
 215 3; 216 4; 217 61; 218 55; 219 14; 
 220 3; 221 3; 226 1; 227 1; 228 1; 
 229 3; 230 6; 231 7; 232 6; 233 2; 
 241 1; 242 1; 243 8; 244 3; 245 3; 
 246 3; 247 1; 255 1; 256 1; 257 2; 
 258 1; 260 4; 261 1; 262 1; 265 1; 
 268 1; 270 1; 271 5; 272 2; 273 1; 
 274 1; 275 1; 276 2; 277 1; 278 1; 
 287 1; 288 2; 289 2; 290 17; 291 7; 
 292 3; 293 1; 294 1; 297 1; 301 1; 
 302 3; 303 3; 304 2; 305 2; 306 1; 
 307 1; 316 1; 317 1; 318 1; 319 2; 
 320 1; 331 1; 332 4; 333 2; 345 1; 
 346 1; 360 1; 361 7; 362 3; 363 1; 
 364 1; 370 1; 371 1; 375 2; 376 1; 
 377 2; 378 1; 379 1; 390 1; 391 1; 
 392 4; 393 2; 394 1; 449 1; 450 7; 
 451 4; 452 2; 453 1; 464 2; 465 1; 
 466 1; 531 1; 

Name: M000000_A339002-101-xxx_NA_1118717,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1118717,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A339002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A339002-101-xxx_
Synon: MST SEL MASS: 386|296|129|484|469
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/adf6d2ec-1b00-4055-90cf-699d59fb94e6.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2885
Num Peaks: 136
 76 154; 77 374; 79 802; 80 97; 81 974; 
 82 67; 83 475; 87 24; 88 21; 89 67; 
 91 850; 92 145; 93 704; 94 140; 95 792; 
 96 62; 97 260; 101 109; 105 814; 106 179; 
 107 583; 108 118; 109 362; 110 49; 115 141; 
 116 59; 117 235; 118 80; 119 682; 120 249; 
 121 394; 122 69; 123 147; 125 22; 128 89; 
 129 1000; 130 171; 131 347; 132 105; 133 355; 
 134 97; 135 258; 136 44; 137 47; 140 18; 
 142 56; 143 218; 144 95; 145 379; 146 98; 
 151 28; 156 37; 157 96; 158 139; 159 319; 
 160 111; 161 186; 162 42; 163 86; 165 36; 
 168 13; 171 87; 172 62; 173 150; 174 59; 
 175 90; 176 22; 180 11; 181 24; 182 29; 
 184 15; 185 73; 186 39; 187 73; 188 22; 
 194 14; 195 32; 196 35; 197 51; 198 24; 
 199 71; 200 28; 201 62; 202 21; 203 21; 
 208 54; 209 45; 211 167; 212 55; 213 114; 
 214 57; 216 47; 225 41; 226 33; 227 67; 
 228 44; 229 30; 239 30; 240 15; 241 23; 
 242 15; 248 15; 249 18; 253 108; 254 39; 
 255 87; 256 42; 257 80; 258 21; 259 23; 
 267 19; 269 28; 281 252; 282 91; 283 24; 
 295 20; 296 317; 297 100; 298 19; 301 19; 
 327 25; 328 9; 343 32; 344 18; 355 17; 
 357 22; 371 64; 372 33; 386 259; 387 132; 
 388 44; 396 37; 415 10; 470 17; 484 22; 
 486 22; 

Name: M000000_A339003-101-xxx_NA_1118652,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1118652,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A339003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A339003-101-xxx_
Synon: MST SEL MASS: 361|450|319|217|191
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/85f9ff29-9e9e-47d3-ab35-3ef9e37d079e.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2886
Num Peaks: 44
 103 251; 117 215; 129 415; 130 109; 131 91; 
 133 73; 135 73; 143 91; 156 55; 157 73; 
 169 182; 175 55; 189 91; 191 233; 203 36; 
 204 452; 205 164; 207 197; 208 36; 217 597; 
 218 128; 219 55; 221 36; 229 73; 230 36; 
 231 73; 243 164; 244 36; 245 55; 257 36; 
 271 182; 272 36; 273 55; 281 36; 305 36; 
 319 109; 320 36; 331 55; 361 1000; 362 306; 
 363 182; 364 36; 450 73; 451 36; 

Name: M000196_A339005-101-xxx_NA_1121656,25_PRED_MDN35_FAME_Phylloquinone (1TMS)
Synon: MST N: Phylloquinone (1TMS)
Synon: RI: 1121656,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A339005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A339005-101-xxx_
Synon: MST SEL MASS: 297|522|507|259|225
Synon: METB: M000196_(2E,7R,11R)-_preferred
Synon: METB N: (2-Methyl-3-phytyl-1,4-naphthoquinone
Synon: METB N: 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione
Synon: METB N: 2-Methyl-3-phytyl-1,4-naphthoquinone
Synon: METB N: Phyllodihydroquinone
Synon: METB N: Phyllohydroquinone
Synon: METB N: phylloquinone
Synon: METB N: Phylloquinone
Synon: METB N: Phytonadione
Synon: METB N: Vitamin K1
Synon: METB N: Vitamin- K1
Synon: METB CAS: 84-80-0
Synon: METB KEGG: C02059
Synon: METB MAPMAN: Vitamin K1
Synon: METB InChI: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
Synon: METB InChIKey: MBWXNTAXLNYFJB-NKFFZRIASA-N
Synon: METB CLASS: Terpenoid (Quinone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/febf0c60-b7c5-41c6-8d8b-0e222a8496fd.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C34H53O2Si
MW: 521,870
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2887
Num Peaks: 236
 70 15; 71 105; 72 12; 76 16; 77 18; 
 78 3; 79 11; 80 1; 81 30; 82 6; 
 83 30; 84 5; 85 19; 86 4; 87 4; 
 88 3; 89 8; 90 1; 91 11; 92 1; 
 93 13; 94 2; 95 15; 96 2; 97 18; 
 98 5; 99 6; 100 1; 101 2; 102 2; 
 103 4; 104 6; 105 13; 106 2; 107 6; 
 108 1; 109 11; 110 2; 111 8; 112 2; 
 113 3; 114 1; 115 12; 116 1; 117 3; 
 118 2; 119 5; 120 1; 121 5; 122 1; 
 123 3; 124 1; 125 4; 126 8; 127 5; 
 128 6; 129 5; 130 1; 131 2; 132 1; 
 133 21; 134 3; 135 3; 137 2; 138 1; 
 139 7; 140 3; 141 16; 142 2; 143 3; 
 145 2; 150 3; 151 8; 152 24; 153 10; 
 154 3; 155 4; 156 1; 157 3; 158 1; 
 159 1; 161 2; 162 1; 163 5; 164 4; 
 165 29; 166 9; 167 5; 168 2; 169 4; 
 170 1; 171 4; 173 1; 175 1; 176 5; 
 177 6; 178 23; 179 17; 180 4; 181 12; 
 182 5; 183 3; 184 1; 185 4; 187 8; 
 188 1; 189 4; 190 3; 191 6; 192 4; 
 193 10; 194 6; 195 25; 196 8; 197 6; 
 198 2; 199 4; 200 2; 201 4; 202 3; 
 203 3; 204 1; 205 4; 206 3; 207 16; 
 208 7; 209 10; 210 5; 211 7; 212 2; 
 213 4; 214 2; 215 8; 216 3; 217 3; 
 218 1; 219 4; 220 3; 221 9; 222 5; 
 223 49; 224 32; 225 82; 226 15; 227 10; 
 228 3; 229 9; 230 4; 231 3; 232 1; 
 233 3; 234 2; 235 6; 236 3; 237 10; 
 238 6; 239 7; 240 7; 241 5; 242 3; 
 243 11; 244 3; 245 6; 246 3; 247 2; 
 248 1; 249 3; 250 3; 251 10; 252 5; 
 253 9; 254 5; 255 9; 256 4; 257 4; 
 258 10; 259 17; 260 4; 261 2; 263 2; 
 264 2; 265 5; 266 5; 267 10; 268 5; 
 269 6; 270 7; 271 5; 272 2; 273 1; 
 279 2; 280 4; 281 23; 282 9; 283 12; 
 284 5; 285 2; 294 2; 295 15; 296 32; 
 297 1000; 298 278; 299 88; 300 16; 301 3; 
 302 1; 307 1; 308 1; 309 8; 310 5; 
 311 4; 312 2; 313 1; 314 1; 315 1; 
 321 1; 323 2; 324 1; 325 1; 339 1; 
 409 1; 421 1; 449 1; 450 1; 451 1; 
 505 1; 506 3; 507 17; 508 15; 509 6; 
 510 1; 521 3; 522 33; 523 26; 524 10; 
 525 2; 

Name: M000006_A340001-101-xxx_NA_1139153,5_TRUE_MDN35_FAME_Quinic acid, 1-caffeoyl-, trans- (6TMS)
Synon: MST N: Quinic acid, 1-caffeoyl-, trans- (6TMS)
Synon: RI: 1139153,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A340001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A340001-101-xxx_
Synon: MST SEL MASS: 307|324|219|191|373
Synon: METB: M000006_E-_preferred
Synon: METB N: 1-Caffeoylchinasäure
Synon: METB N: Cyclohexanecarboxylic acid, 1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4,5-trihydroxy-, [1R-(1alpha,3alpha,4alpha,5beta)]- (9CI)
Synon: METB N: Quinic acid, 1-caffeoyl-
Synon: METB N: Quinic acid, 1-caffeoyl-, E-
Synon: METB N: Quinic acid, 1-caffeoyl-, EZ-
Synon: METB N: Quinic acid, 1-caffeoyl-, trans-
Synon: METB KEGG: not found
Synon: METB MAPMAN: 1-Caffeoylquinate
Synon: METB InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14-,16+/m1/s1
Synon: METB InChIKey: GWTUHAXUUFROTF-JUHZACGLSA-N
Synon: METB CLASS: Conjugate (Phenylpropanoyl, Quinic)
Synon: METB: M000006_EZ-_rare
Synon: METB N: 1-Caffeoylchinasäure
Synon: METB N: Cyclohexanecarboxylic acid, 1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4,5-trihydroxy-, [1R-(1alpha,3alpha,4alpha,5beta)]- (9CI)
Synon: METB N: Quinic acid, 1-caffeoyl-
Synon: METB N: Quinic acid, 1-caffeoyl-, E-
Synon: METB N: Quinic acid, 1-caffeoyl-, EZ-
Synon: METB N: Quinic acid, 1-caffeoyl-, trans-
Synon: METB KEGG: not found
Synon: METB MAPMAN: 1-Caffeoylquinate
Synon: METB InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/t11-,12-,14-,16-/m1/s1
Synon: METB InChIKey: GWTUHAXUUFROTF-ZNEHSRBWSA-N
Synon: METB CLASS: Conjugate (Phenylpropanoyl, Quinic)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1b29cf38-19db-4ce6-820e-da8aefdf28b5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C34H66O9Si6
MW: 787,396
CAS#: NA
Comment: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2888
Num Peaks: 195
 70 26; 71 35; 72 78; 76 51; 77 66; 
 78 15; 79 35; 81 27; 82 7; 83 41; 
 84 8; 85 29; 86 7; 87 19; 88 36; 
 89 76; 90 9; 91 33; 92 16; 93 33; 
 94 13; 95 26; 96 66; 97 168; 98 16; 
 99 32; 101 116; 102 36; 103 94; 104 18; 
 105 46; 107 10; 108 7; 109 36; 111 20; 
 113 18; 115 95; 116 91; 117 124; 118 17; 
 119 43; 120 8; 121 33; 122 7; 123 16; 
 125 8; 127 13; 128 18; 129 271; 130 41; 
 131 119; 132 21; 133 193; 134 30; 135 80; 
 136 13; 137 31; 139 15; 141 37; 142 12; 
 143 65; 144 15; 145 40; 146 7; 150 13; 
 151 42; 152 7; 153 8; 154 182; 155 59; 
 156 25; 157 16; 158 7; 159 12; 160 24; 
 161 44; 162 11; 163 68; 164 16; 165 14; 
 166 13; 167 123; 168 22; 169 34; 170 7; 
 171 20; 172 7; 173 16; 174 7; 175 56; 
 176 10; 177 20; 178 7; 179 20; 181 18; 
 182 118; 183 47; 184 24; 185 16; 186 44; 
 187 13; 188 7; 189 38; 190 30; 191 698; 
 192 141; 193 133; 194 22; 195 83; 196 16; 
 199 8; 201 8; 203 38; 204 25; 205 26; 
 206 9; 207 26; 209 14; 210 34; 211 26; 
 212 14; 213 6; 215 6; 216 19; 217 39; 
 218 24; 219 933; 220 166; 221 55; 222 9; 
 223 21; 224 6; 227 15; 229 6; 231 18; 
 232 7; 233 36; 234 10; 235 15; 236 25; 
 237 9; 239 23; 240 7; 241 6; 247 8; 
 249 37; 250 10; 251 7; 255 13; 256 7; 
 257 7; 259 7; 261 10; 263 8; 265 6; 
 267 29; 268 8; 269 8; 271 8; 275 6; 
 277 19; 278 9; 279 44; 280 26; 281 10; 
 283 48; 284 13; 285 8; 287 6; 289 10; 
 290 7; 291 81; 292 104; 293 59; 294 23; 
 295 9; 300 29; 301 13; 302 7; 305 30; 
 306 23; 307 1000; 308 283; 309 116; 310 25; 
 323 9; 324 489; 325 142; 326 53; 327 9; 
 368 9; 373 25; 374 10; 375 6; 462 6; 

Name: M000000_A340002-101-xxx_NA_1121531,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1121531,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A340002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A340002-101-xxx_
Synon: MST SEL MASS: 135|379|145|484|258
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0a40b5d5-a0e5-4b7f-a7d2-456084427ac7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2889
Num Peaks: 107
 79 287; 81 469; 82 103; 87 47; 89 40; 
 91 358; 92 61; 93 346; 94 68; 95 486; 
 104 22; 105 373; 106 76; 107 368; 108 72; 
 109 341; 117 189; 119 340; 120 94; 121 235; 
 122 103; 123 167; 124 40; 128 45; 129 351; 
 131 229; 132 154; 133 293; 134 149; 135 1000; 
 136 233; 137 109; 143 147; 144 70; 145 302; 
 146 164; 150 37; 152 44; 154 16; 156 37; 
 157 143; 158 43; 159 191; 160 85; 161 176; 
 162 52; 163 110; 169 34; 171 129; 172 40; 
 173 161; 174 97; 175 180; 176 49; 177 65; 
 183 53; 185 87; 186 37; 187 185; 188 79; 
 189 75; 190 37; 197 31; 199 79; 200 22; 
 201 63; 203 75; 211 80; 213 39; 215 62; 
 216 37; 225 89; 226 37; 229 65; 231 21; 
 241 145; 242 26; 243 84; 255 30; 257 47; 
 258 103; 259 35; 260 12; 278 18; 295 50; 
 296 35; 325 31; 326 30; 351 54; 366 16; 
 379 112; 380 68; 394 61; 396 22; 402 27; 
 467 19; 471 39; 474 14; 484 98; 485 92; 
 486 28; 491 30; 513 40; 540 21; 571 10; 
 590 12; 592 5; 

Name: M000814_A340003-101-xxx_NA_1034658,38_TRUE_MDN35_FAME_Kestose, 1- (11TMS)
Synon: MST N: Kestose, 1- (11TMS)
Synon: RI: 1034658,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A340003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A340003-101-xxx_
Synon: MST SEL MASS: 361|169|217|451|437
Synon: METB: M000814_NA_preferred
Synon: METB N: .alpha.-D-Glucopyranoside, O-.beta.-D-fructofuranosyl-(21)-.beta.-D-fructofuranosyl
Synon: METB N: 1-Kestose
Synon: METB N: beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl-alpha-D-glucopyranoside
Synon: METB N: beta-D-fructofuranosyl-2,1-beta-D-fructofuranosyl-2,1-alpha-D-glucopyranoside
Synon: METB N: beta-D-Fruf-(2->1)-beta-D-Fruf-(2->1)-alpha-D-Glup
Synon: METB N: beta-D-Fruf-2,1-beta-D-Fruf-2,1-alpha-D-Glcp
Synon: METB N: Kestose, 1-
Synon: METB CAS: 470-69-9
Synon: METB KEGG: C03661
Synon: METB InChI: InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11?,12+,13-,14+,15+,16-,17-,18+/m1/s1
Synon: METB InChIKey: VAWYEUIPHLMNNF-CMCDSJAFSA-N
Synon: METB CLASS: Sugar (Trisaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5578b0ab-daa3-4dc7-80a9-321065427188.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C51H120O16Si11
MW: 1.298,430
CAS#: NA
Comment: consensus spectrum of 15 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2890
Num Peaks: 404
 70 8; 71 39; 72 26; 76 28; 77 28; 
 78 2; 79 17; 80 2; 81 62; 82 7; 
 83 27; 84 4; 85 40; 86 3; 87 13; 
 88 12; 89 29; 90 4; 91 4; 92 1; 
 93 2; 94 2; 95 5; 96 2; 97 18; 
 98 3; 99 25; 100 3; 101 40; 102 31; 
 103 552; 104 56; 105 26; 106 2; 107 2; 
 108 1; 109 33; 110 3; 111 15; 112 3; 
 113 32; 114 5; 115 25; 116 17; 117 112; 
 118 12; 119 14; 120 1; 121 2; 123 1; 
 124 1; 125 5; 126 2; 127 26; 128 6; 
 129 432; 130 69; 131 72; 132 10; 133 94; 
 134 13; 135 11; 136 1; 137 1; 138 0; 
 139 11; 140 6; 141 24; 142 37; 143 80; 
 144 12; 145 30; 146 4; 150 9; 151 8; 
 152 2; 153 14; 154 10; 155 59; 156 12; 
 157 85; 158 12; 159 12; 160 2; 161 9; 
 162 2; 163 13; 164 2; 165 2; 166 1; 
 167 10; 168 3; 169 396; 170 61; 171 36; 
 172 5; 173 25; 174 4; 175 11; 176 2; 
 177 17; 178 3; 179 3; 180 1; 181 10; 
 182 5; 183 38; 184 6; 185 22; 186 4; 
 187 7; 188 2; 189 73; 190 16; 191 138; 
 192 26; 193 16; 194 2; 195 4; 196 1; 
 197 4; 198 2; 199 19; 200 3; 201 9; 
 202 4; 203 26; 204 76; 205 48; 206 12; 
 207 22; 208 2; 209 2; 210 1; 211 2; 
 212 1; 213 2; 214 1; 215 32; 216 10; 
 217 1000; 218 223; 219 109; 220 19; 221 26; 
 222 5; 223 4; 224 1; 225 1; 226 1; 
 227 7; 228 3; 229 37; 230 115; 231 58; 
 232 21; 233 21; 234 6; 235 3; 236 1; 
 237 1; 238 0; 239 3; 240 1; 241 9; 
 242 4; 243 118; 244 32; 245 36; 246 11; 
 247 12; 248 3; 249 2; 250 1; 251 3; 
 252 1; 253 1; 254 1; 255 8; 256 4; 
 257 48; 258 12; 259 23; 260 6; 261 4; 
 262 2; 263 6; 264 2; 265 3; 266 1; 
 267 1; 268 1; 269 2; 270 2; 271 166; 
 272 43; 273 32; 274 7; 275 5; 276 2; 
 277 3; 278 2; 279 2; 280 1; 281 5; 
 283 2; 284 1; 285 6; 286 2; 287 5; 
 288 4; 289 6; 290 2; 291 12; 292 4; 
 293 5; 294 2; 295 1; 296 0; 297 1; 
 298 1; 299 1; 300 0; 301 3; 302 1; 
 303 4; 304 3; 305 18; 306 7; 307 5; 
 308 1; 309 1; 310 0; 311 1; 312 0; 
 313 1; 315 1; 316 1; 317 5; 318 3; 
 319 42; 320 20; 321 9; 322 3; 323 1; 
 324 0; 325 1; 326 1; 327 1; 328 0; 
 329 1; 330 1; 331 24; 332 10; 333 6; 
 334 2; 335 1; 336 1; 337 1; 338 0; 
 339 0; 343 1; 344 0; 345 5; 346 2; 
 347 5; 348 2; 349 2; 350 1; 351 1; 
 352 0; 353 0; 354 1; 355 1; 356 1; 
 357 3; 358 4; 359 4; 360 10; 361 575; 
 362 206; 363 104; 364 26; 365 7; 366 2; 
 367 1; 368 0; 369 0; 370 0; 371 0; 
 373 1; 374 1; 375 1; 377 1; 378 0; 
 379 2; 380 1; 381 1; 382 0; 383 0; 
 384 0; 385 1; 386 0; 387 1; 391 1; 
 393 0; 394 0; 395 0; 396 0; 397 1; 
 398 1; 399 1; 400 1; 401 1; 402 1; 
 403 1; 404 1; 405 1; 406 1; 407 1; 
 408 1; 409 1; 410 0; 411 1; 412 0; 
 413 1; 414 1; 415 2; 416 1; 417 1; 
 418 1; 419 1; 420 1; 421 1; 422 1; 
 423 1; 424 0; 425 0; 426 0; 427 1; 
 429 0; 430 0; 431 0; 432 0; 433 0; 
 434 1; 435 2; 436 5; 437 96; 438 39; 
 439 21; 440 6; 441 2; 442 0; 443 0; 
 444 0; 447 1; 448 1; 449 2; 450 7; 
 451 83; 452 36; 453 19; 454 5; 455 2; 
 456 0; 457 0; 459 0; 462 0; 463 1; 
 464 1; 465 1; 466 0; 467 0; 469 1; 
 470 0; 471 0; 475 1; 476 0; 477 0; 
 478 0; 500 0; 504 0; 505 0; 509 1; 
 511 0; 514 0; 517 0; 529 0; 530 0; 
 531 0; 539 1; 540 0; 541 0; 543 0; 
 544 0; 558 0; 559 1; 560 1; 561 0; 
 565 0; 590 0; 595 0; 596 0; 

Name: M000000_A340004-101-xxx_NA_1119925,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1119925,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A340004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A340004-101-xxx_
Synon: MST SEL MASS: 482|190|202|187|467
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/49cac623-7a70-40ef-9e5a-4a89b6b37b16.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2891
Num Peaks: 114
 76 32; 77 72; 79 144; 80 22; 81 255; 
 91 241; 92 21; 93 267; 94 30; 95 302; 
 101 31; 105 401; 106 87; 107 245; 108 53; 
 109 186; 115 74; 116 14; 117 389; 118 218; 
 119 349; 120 118; 121 215; 122 47; 123 100; 
 128 34; 129 364; 130 54; 131 493; 132 445; 
 133 203; 134 79; 135 169; 136 41; 137 41; 
 142 42; 143 206; 144 97; 145 275; 151 24; 
 153 19; 156 41; 157 176; 158 57; 159 196; 
 160 84; 161 123; 162 62; 163 96; 170 16; 
 171 115; 173 384; 174 128; 175 228; 176 75; 
 177 87; 178 20; 185 103; 187 683; 188 493; 
 189 871; 190 1000; 191 146; 193 84; 199 57; 
 200 82; 201 186; 202 919; 203 268; 206 5; 
 211 58; 212 14; 213 64; 214 31; 215 145; 
 216 39; 219 40; 220 6; 223 19; 227 72; 
 228 17; 229 52; 230 12; 239 33; 241 122; 
 242 34; 243 26; 251 17; 255 63; 256 50; 
 257 36; 268 17; 269 24; 270 20; 277 20; 
 279 28; 281 80; 293 17; 325 17; 349 19; 
 351 11; 353 29; 377 69; 378 19; 379 11; 
 391 10; 392 28; 467 60; 468 26; 482 687; 
 483 261; 498 7; 499 11; 555 17; 

Name: M000426_A340005-101-xxx_NA_1106331,12_PRED_MDN35_FAME_Tetratriacontane
Synon: MST N: Tetratriacontane
Synon: RI: 1106331,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A340005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A340005-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|478
Synon: METB: M000426_n-_preferred
Synon: METB N: Tetratriacontane
Synon: METB N: Tetratriacontane, n-
Synon: METB InChI: InChI=1S/C34H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
Synon: METB InChIKey: GWVDBZWVFGFBCN-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ff7bb6b8-4684-449e-9baa-3cedc172e786.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C34H70
MW: 478,921
CAS#: 14167-59-0
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2892
Num Peaks: 103
 70 149; 71 1000; 72 57; 81 31; 82 62; 
 83 210; 85 786; 86 49; 87 2; 91 2; 
 93 2; 94 2; 95 18; 96 49; 97 220; 
 98 63; 99 292; 100 22; 105 1; 109 7; 
 110 24; 111 114; 112 47; 113 184; 114 16; 
 122 1; 123 5; 124 18; 125 62; 126 35; 
 127 127; 128 12; 133 1; 137 2; 138 12; 
 139 28; 140 27; 141 92; 142 10; 151 1; 
 152 7; 153 16; 154 21; 155 66; 156 8; 
 166 5; 167 10; 168 17; 169 49; 170 7; 
 180 4; 181 7; 182 14; 183 38; 184 5; 
 194 3; 195 4; 196 11; 197 30; 198 4; 
 207 1; 208 3; 209 3; 210 9; 211 24; 
 212 3; 222 1; 223 2; 224 7; 225 19; 
 226 2; 236 1; 237 1; 238 6; 239 15; 
 240 2; 252 4; 253 13; 254 2; 266 1; 
 267 13; 268 2; 280 1; 281 11; 282 1; 
 294 2; 295 7; 296 2; 308 2; 309 5; 
 322 2; 323 5; 324 2; 336 2; 337 4; 
 351 3; 365 3; 379 3; 393 3; 407 4; 
 421 3; 435 2; 478 3; 

Name: M000000_A340007-101-xxx_NA_1123021,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1123021,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A340007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A340007-101-xxx_
Synon: MST SEL MASS: 217|361|271|243|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/28628476-c6ee-4f9c-9b0f-2451ede5a775.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2893
Num Peaks: 35
 71 122; 77 152; 79 274; 85 91; 103 392; 
 117 213; 129 392; 131 122; 133 182; 135 122; 
 140 666; 143 91; 155 91; 157 91; 169 304; 
 170 91; 189 122; 191 243; 193 122; 204 243; 
 205 152; 207 331; 217 635; 218 152; 219 61; 
 221 122; 243 213; 271 213; 281 91; 319 91; 
 331 61; 341 61; 361 1000; 362 274; 363 152; 

Name: M000000_A340008-101-xxx_NA_1121695,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1121695,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A340008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A340008-101-xxx_
Synon: MST SEL MASS: 451|437|204|217|271
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8f8eab2c-a4e4-4a1e-933c-f449953045e7.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2894
Num Peaks: 67
 72 17; 81 38; 101 36; 103 597; 117 62; 
 129 406; 130 24; 133 74; 139 14; 143 64; 
 155 57; 157 60; 167 5; 169 439; 170 60; 
 171 26; 183 41; 189 53; 190 5; 191 155; 
 199 10; 203 31; 204 780; 205 153; 206 72; 
 215 43; 217 852; 218 210; 219 93; 221 19; 
 229 21; 230 41; 231 36; 233 5; 243 158; 
 244 38; 245 41; 246 10; 257 38; 258 10; 
 263 5; 271 320; 272 81; 273 29; 278 10; 
 305 5; 306 10; 319 31; 320 12; 321 10; 
 331 14; 332 7; 360 45; 361 1000; 362 368; 
 363 184; 364 33; 365 5; 383 5; 437 43; 
 438 21; 450 17; 451 81; 452 60; 453 24; 
 541 10; 560 2; 

Name: M001162_A340009-101-xxx_NA_1136028,38_TRUE_MDN35_FAME_Rosmarinic acid (5TMS)
Synon: MST N: Rosmarinic acid (5TMS)
Synon: RI: 1136028,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A340009-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A340009-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001162_NA_correct
Synon: METB N: (2R)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid
Synon: METB N: (R)-rosmarinic acid
Synon: METB N: Rosmarinic acid
Synon: METB KEGG: C01850
Synon: METB InChI: InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
Synon: METB InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2133f409-3c2a-4eaa-a30e-8a8d531fad25.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C33H56O8Si5
MW: 721,221
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2895
Num Peaks: 315
 70 8; 71 9; 72 50; 76 30; 78 7; 
 81 3; 82 4; 83 13; 84 4; 85 9; 
 86 3; 87 8; 88 20; 89 43; 90 6; 
 91 19; 92 2; 93 4; 94 1; 96 1; 
 97 1; 98 1; 99 9; 100 1; 101 4; 
 102 17; 103 31; 104 11; 105 26; 106 3; 
 107 6; 108 1; 109 4; 110 2; 111 2; 
 112 0; 113 3; 114 2; 115 60; 116 19; 
 117 75; 118 11; 119 26; 120 4; 121 6; 
 123 3; 124 1; 125 1; 126 0; 127 5; 
 128 11; 129 30; 130 5; 131 48; 132 9; 
 133 75; 134 10; 135 50; 136 8; 137 13; 
 139 3; 141 9; 142 3; 143 14; 144 4; 
 145 23; 146 4; 150 9; 151 8; 152 2; 
 153 1; 154 1; 155 2; 157 3; 158 1; 
 159 7; 160 14; 161 28; 162 12; 163 44; 
 164 9; 165 7; 166 4; 167 2; 169 1; 
 170 0; 171 2; 172 1; 173 8; 174 2; 
 175 30; 176 7; 177 23; 178 7; 179 434; 
 180 73; 181 28; 182 3; 183 1; 184 1; 
 185 4; 186 3; 187 5; 188 2; 189 19; 
 190 23; 191 349; 192 97; 193 42; 194 8; 
 195 8; 196 2; 199 2; 200 0; 201 5; 
 202 2; 203 29; 204 11; 205 20; 206 7; 
 207 18; 208 5; 209 7; 210 2; 211 2; 
 212 1; 215 2; 216 8; 217 18; 218 13; 
 219 1000; 220 180; 221 67; 222 10; 223 15; 
 224 3; 225 3; 229 1; 230 0; 231 7; 
 232 3; 233 33; 234 8; 235 9; 236 14; 
 237 8; 238 3; 239 1; 240 0; 243 1; 
 246 1; 247 6; 248 2; 249 66; 250 20; 
 251 11; 252 4; 253 1; 254 2; 257 0; 
 258 0; 259 3; 260 1; 261 5; 262 3; 
 263 10; 264 3; 265 28; 266 8; 267 92; 
 268 24; 269 10; 270 1; 271 1; 273 1; 
 274 1; 275 3; 276 2; 277 9; 278 6; 
 279 43; 280 22; 281 15; 282 5; 283 2; 
 284 1; 285 0; 286 1; 287 1; 288 1; 
 289 4; 290 4; 291 25; 292 37; 293 64; 
 294 21; 295 9; 296 5; 297 2; 298 2; 
 299 3; 300 2; 301 1; 302 1; 303 2; 
 304 3; 305 21; 306 10; 307 180; 308 65; 
 309 54; 310 16; 311 6; 312 1; 313 1; 
 314 2; 315 1; 316 2; 317 1; 318 1; 
 319 1; 320 1; 321 2; 322 1; 323 5; 
 324 196; 325 56; 326 23; 327 6; 328 3; 
 329 2; 330 1; 331 1; 333 0; 334 1; 
 335 1; 336 0; 337 2; 338 1; 339 1; 
 340 0; 341 1; 342 1; 343 1; 344 0; 
 345 0; 346 0; 347 1; 348 0; 350 1; 
 351 0; 353 1; 354 1; 355 1; 356 1; 
 357 1; 358 1; 359 1; 360 3; 361 3; 
 362 1; 363 1; 365 1; 366 1; 368 0; 
 369 1; 377 0; 378 1; 379 1; 380 6; 
 381 54; 382 41; 383 22; 384 7; 385 1; 
 386 1; 387 2; 388 2; 389 3; 390 3; 
 391 3; 392 4; 393 3; 394 5; 395 38; 
 396 746; 397 315; 398 160; 399 43; 400 12; 
 401 3; 402 1; 404 0; 418 0; 422 1; 
 423 1; 424 0; 439 0; 444 1; 457 0; 
 469 1; 471 0; 496 0; 498 0; 528 0; 
 546 0; 557 0; 560 0; 568 0; 569 0; 
 570 0; 571 0; 586 0; 592 0; 598 0; 

Name: M000815_A341001-101-xxx_NA_1118503,38_PRED_MDN35_FAME_Kestose, 6- (11TMS)
Synon: MST N: Kestose, 6- (11TMS)
Synon: RI: 1118503,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A341001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A341001-101-xxx_
Synon: MST SEL MASS: 361|169|217|451|437
Synon: METB: M000815_NA_preferred
Synon: METB N: .alpha.-D-Glucopyranoside, O-.beta.-D-fructofuranosyl-(26)-.beta.-D-fructofuranosyl
Synon: METB N: 6-Kestose
Synon: METB N: beta-D-Fructofuranosyl-(2->6)-beta-D-fructofuranosyl-(2->1)-alpha-D-glucopyranoside
Synon: METB N: beta-D-fructofuranosyl-2,6-beta-D-fructofuranosyl-2,1-alpha-D-glucopyranoside
Synon: METB N: beta-D-Fruf-2,6-beta-D-Fruf-2,1-alpha-D-Glcp
Synon: METB N: Kestose, 6-
Synon: METB CAS: 562-68-5
Synon: METB KEGG: G02540
Synon: METB InChI: InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1
Synon: METB InChIKey: ODEHMIGXGLNAKK-OESPXIITSA-N
Synon: METB CLASS: Sugar (Trisaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8808a862-c84d-470f-ab69-d84cba6c5070.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
Formula: C51H120O16Si11
MW: 1.298,430
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2896
Num Peaks: 45
 103 137; 117 32; 129 134; 130 16; 131 17; 
 142 14; 155 19; 156 13; 157 21; 169 115; 
 189 31; 191 58; 204 41; 205 27; 207 15; 
 215 29; 217 763; 218 152; 219 69; 220 15; 
 229 21; 230 70; 231 28; 243 71; 244 16; 
 245 22; 257 30; 271 139; 272 36; 273 18; 
 281 11; 305 20; 319 38; 320 13; 331 22; 
 361 1000; 362 296; 363 147; 364 32; 437 60; 
 438 26; 450 16; 451 154; 452 61; 453 35; 

Name: M000000_A341002-101-xxx_NA_1123224,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1123224,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A341002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A341002-101-xxx_
Synon: MST SEL MASS: 441|91|237|308|385
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7ae9c9bf-deee-4dc6-af1a-10e7c8e29ab2.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2897
Num Peaks: 37
 77 63; 79 67; 85 27; 91 348; 93 42; 
 96 22; 105 179; 107 74; 117 136; 119 140; 
 129 69; 131 160; 132 61; 133 117; 143 36; 
 145 44; 159 63; 161 47; 163 63; 175 68; 
 189 75; 191 209; 194 11; 217 31; 219 48; 
 220 21; 237 77; 308 76; 309 23; 327 10; 
 329 25; 385 38; 425 13; 427 18; 441 1000; 
 442 408; 443 78; 

Name: M000000_A341003-101-xxx_NA_1122954,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1122954,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A341003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A341003-101-xxx_
Synon: MST SEL MASS: 204|217|361|271|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2c4f9e63-8b6e-4c26-a253-3e8dd0abd084.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2898
Num Peaks: 128
 72 29; 77 26; 78 18; 81 68; 82 16; 
 87 23; 88 16; 89 36; 101 101; 102 26; 
 103 431; 104 42; 105 13; 109 34; 111 16; 
 114 10; 115 29; 116 70; 117 174; 118 16; 
 127 16; 129 491; 130 68; 131 91; 132 26; 
 133 101; 138 18; 139 13; 141 16; 142 21; 
 143 83; 144 18; 145 68; 150 10; 153 23; 
 155 99; 157 91; 158 13; 159 16; 160 8; 
 162 16; 163 21; 166 8; 169 358; 170 55; 
 171 55; 173 49; 175 8; 177 13; 182 13; 
 183 47; 188 13; 189 96; 190 21; 191 325; 
 192 52; 195 13; 199 47; 201 16; 202 10; 
 203 44; 204 1000; 205 234; 206 86; 213 10; 
 215 13; 217 590; 218 145; 219 68; 221 31; 
 224 23; 228 10; 229 29; 230 31; 231 39; 
 234 21; 243 119; 244 55; 245 42; 246 18; 
 247 10; 256 31; 257 26; 259 29; 263 13; 
 265 10; 271 161; 272 42; 273 31; 286 13; 
 289 42; 290 13; 291 34; 292 10; 303 8; 
 305 26; 306 13; 312 13; 317 21; 319 42; 
 321 16; 331 55; 332 23; 335 10; 347 16; 
 349 13; 357 8; 360 52; 361 426; 362 148; 
 363 70; 364 10; 376 18; 377 13; 379 31; 
 383 13; 407 10; 410 8; 428 16; 433 13; 
 435 10; 437 8; 438 13; 446 10; 495 8; 
 507 10; 548 10; 574 10; 

Name: M000000_A341004-101-xxx_NA_1125073,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1125073,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A341004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A341004-101-xxx_
Synon: MST SEL MASS: 267|361|204|271|451
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/07badfba-5b08-412f-9bc6-6f1378bf02e5.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2899
Num Peaks: 45
 99 107; 103 254; 117 85; 129 403; 130 43; 
 131 85; 133 107; 143 85; 157 43; 169 192; 
 170 43; 177 43; 179 43; 189 149; 191 213; 
 193 107; 195 43; 204 1000; 205 213; 206 85; 
 207 64; 217 552; 218 128; 219 107; 221 64; 
 230 43; 233 43; 243 192; 244 43; 267 296; 
 268 64; 271 192; 295 43; 305 21; 319 43; 
 331 43; 333 21; 355 43; 361 1000; 362 232; 
 363 149; 364 21; 451 43; 571 21; 572 21; 

Name: M000000_A341005-101-xxx_NA_1124827,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1124827,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A341005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A341005-101-xxx_
Synon: MST SEL MASS: 451|437|361|204|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9f685413-7c53-4b11-a91b-916e5c96a2f3.aspx
Synon: GMD VERS: 21.Nov.2011 21:56 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2900
Num Peaks: 413
 70 94; 71 235; 72 59; 76 55; 77 153; 
 78 24; 79 63; 80 12; 81 188; 82 20; 
 83 110; 84 31; 85 161; 86 16; 87 31; 
 88 43; 89 122; 90 8; 91 224; 92 20; 
 93 78; 94 20; 95 102; 96 35; 97 125; 
 98 39; 99 47; 100 20; 101 94; 102 63; 
 103 765; 104 75; 105 145; 106 20; 107 102; 
 108 16; 109 75; 110 31; 111 86; 112 16; 
 113 47; 114 16; 115 86; 116 59; 117 369; 
 118 39; 119 157; 120 43; 121 82; 123 16; 
 125 43; 126 16; 127 47; 128 27; 129 729; 
 130 118; 131 173; 132 78; 133 357; 134 63; 
 135 247; 136 39; 137 31; 138 16; 139 27; 
 140 12; 141 59; 142 55; 143 141; 144 35; 
 145 106; 146 24; 150 24; 151 20; 153 24; 
 154 20; 155 133; 156 47; 157 133; 158 35; 
 159 55; 160 24; 161 47; 163 90; 164 4; 
 166 4; 167 20; 168 4; 169 494; 170 75; 
 171 51; 172 8; 173 47; 174 27; 175 149; 
 176 63; 177 47; 178 12; 179 20; 180 16; 
 181 31; 182 8; 183 47; 184 12; 185 16; 
 186 8; 187 16; 188 4; 189 157; 190 55; 
 191 565; 193 86; 194 27; 195 39; 196 20; 
 197 24; 198 8; 199 35; 200 24; 201 24; 
 202 12; 203 59; 204 933; 205 220; 206 129; 
 207 114; 208 59; 209 67; 210 12; 211 20; 
 212 16; 214 8; 215 47; 216 16; 217 769; 
 218 204; 219 94; 220 16; 224 4; 225 12; 
 227 16; 228 16; 229 31; 230 63; 231 55; 
 232 31; 233 24; 234 12; 235 16; 236 20; 
 237 27; 238 8; 240 12; 241 16; 242 20; 
 243 145; 244 59; 245 43; 246 12; 247 16; 
 248 4; 249 16; 250 8; 251 27; 252 4; 
 253 31; 254 20; 255 39; 257 75; 258 20; 
 261 8; 263 8; 264 12; 265 20; 266 8; 
 267 35; 268 4; 269 4; 270 8; 271 224; 
 272 63; 273 51; 274 20; 275 8; 276 16; 
 277 4; 278 4; 280 8; 282 8; 284 12; 
 286 16; 287 12; 288 20; 289 12; 290 8; 
 291 8; 292 8; 293 4; 294 8; 300 12; 
 302 4; 303 8; 304 8; 305 27; 306 31; 
 307 20; 308 8; 309 16; 310 8; 311 24; 
 312 8; 313 16; 314 27; 317 24; 318 12; 
 319 43; 320 16; 321 20; 323 4; 325 20; 
 327 35; 328 12; 329 12; 331 39; 332 27; 
 333 31; 334 20; 335 12; 336 4; 337 8; 
 339 8; 340 4; 341 39; 343 4; 344 8; 
 345 12; 346 8; 347 16; 348 8; 350 4; 
 351 12; 352 16; 353 12; 358 8; 359 27; 
 360 75; 361 1000; 362 392; 363 184; 364 51; 
 365 8; 366 12; 367 16; 368 4; 372 4; 
 374 4; 376 4; 377 12; 378 20; 379 12; 
 380 4; 381 4; 382 16; 383 8; 385 8; 
 386 12; 387 16; 388 8; 389 16; 390 8; 
 391 4; 393 24; 394 12; 395 12; 396 16; 
 398 4; 399 12; 400 4; 401 20; 403 8; 
 404 4; 405 12; 408 4; 409 8; 410 4; 
 413 16; 414 16; 415 55; 416 16; 417 8; 
 418 20; 419 12; 420 16; 421 12; 422 4; 
 423 20; 424 8; 425 16; 426 16; 427 8; 
 430 12; 431 12; 432 16; 433 12; 436 12; 
 437 114; 438 51; 439 24; 440 20; 446 16; 
 447 8; 449 8; 450 47; 451 106; 452 59; 
 453 27; 454 16; 455 12; 456 8; 458 8; 
 459 8; 460 12; 461 12; 462 8; 464 4; 
 465 12; 467 8; 468 4; 469 16; 470 4; 
 471 4; 472 20; 473 8; 474 12; 475 8; 
 476 8; 477 12; 478 4; 479 20; 480 8; 
 481 4; 484 4; 485 12; 486 8; 487 4; 
 489 20; 490 12; 491 16; 493 16; 495 16; 
 496 4; 497 16; 498 8; 499 8; 500 4; 
 501 4; 502 8; 503 4; 504 12; 505 16; 
 506 12; 508 8; 509 12; 510 16; 512 12; 
 513 4; 514 4; 515 8; 516 4; 517 4; 
 518 4; 519 4; 520 12; 523 8; 524 12; 
 525 8; 526 8; 527 8; 529 4; 531 12; 
 532 12; 536 8; 537 12; 539 8; 540 4; 
 541 8; 542 12; 543 4; 544 16; 545 4; 
 547 4; 549 4; 551 4; 552 8; 555 4; 
 559 4; 560 4; 562 4; 563 4; 564 8; 
 565 8; 566 4; 568 4; 570 4; 575 4; 
 580 4; 582 4; 583 4; 585 4; 586 4; 
 588 4; 591 4; 600 4; 

Name: M000000_A341006-101-xxx_NA_1124150,62_PRED_MDN35_FAME_Unknown#sst-cgl-129
Synon: MST N: Unknown#sst-cgl-129
Synon: RI: 1124150,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A341006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A341006-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/11d876fa-7100-41a9-874f-074739840369.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2901
Num Peaks: 36
 103 350; 110 61; 112 79; 129 303; 131 776; 
 132 93; 133 138; 143 86; 144 63; 152 65; 
 157 48; 170 45; 185 34; 191 575; 192 86; 
 200 108; 204 542; 205 144; 217 1000; 218 253; 
 219 95; 224 47; 225 102; 230 93; 242 874; 
 243 215; 249 61; 267 180; 288 65; 305 190; 
 318 153; 319 65; 343 54; 348 45; 488 38; 
 489 43; 

Name: M000000_A342001-101-xxx_NA_1125454,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1125454,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A342001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A342001-101-xxx_
Synon: MST SEL MASS: 218|296|386|203|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3919666d-25fe-407f-bd9b-59f743dc0644.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2902
Num Peaks: 221
 70 85; 71 208; 72 96; 76 145; 77 246; 
 78 112; 79 492; 80 82; 81 672; 82 74; 
 83 243; 84 22; 85 96; 86 11; 87 11; 
 89 87; 90 27; 91 601; 92 55; 93 525; 
 94 161; 95 639; 96 44; 97 475; 98 74; 
 99 27; 101 82; 103 14; 104 38; 105 525; 
 106 101; 107 413; 108 96; 109 254; 110 57; 
 111 93; 112 38; 115 126; 116 85; 117 462; 
 118 30; 119 413; 120 139; 121 281; 122 46; 
 123 142; 124 38; 125 87; 126 11; 127 27; 
 128 79; 129 1000; 130 115; 131 279; 132 150; 
 133 361; 134 153; 135 232; 136 117; 137 117; 
 138 19; 141 11; 142 60; 143 216; 144 90; 
 145 344; 146 87; 150 16; 151 44; 153 57; 
 154 30; 155 52; 156 36; 157 131; 158 93; 
 159 178; 160 52; 161 131; 162 44; 163 52; 
 164 25; 165 36; 167 27; 169 82; 170 41; 
 171 66; 172 36; 173 87; 174 46; 175 66; 
 176 16; 177 25; 178 11; 179 19; 183 14; 
 185 57; 186 14; 187 27; 189 167; 190 104; 
 192 19; 193 90; 194 44; 197 57; 198 19; 
 199 52; 201 60; 202 16; 203 303; 207 251; 
 208 30; 211 90; 212 52; 213 52; 214 11; 
 215 25; 216 16; 217 107; 218 609; 219 101; 
 220 14; 221 145; 222 74; 223 41; 224 16; 
 225 25; 226 14; 227 16; 228 22; 232 22; 
 236 11; 239 16; 243 36; 244 14; 248 11; 
 249 19; 250 11; 253 82; 254 14; 255 46; 
 256 11; 257 49; 258 11; 260 19; 261 14; 
 262 22; 264 11; 265 19; 267 60; 268 14; 
 269 41; 270 11; 273 14; 281 156; 282 57; 
 283 41; 284 25; 287 14; 289 14; 295 52; 
 296 137; 297 30; 298 11; 316 16; 320 16; 
 323 11; 326 22; 327 27; 342 22; 343 55; 
 344 25; 354 14; 355 36; 356 11; 361 16; 
 369 44; 370 16; 372 25; 373 11; 379 36; 
 386 85; 387 57; 388 19; 390 19; 391 19; 
 396 16; 397 11; 401 25; 402 11; 403 14; 
 404 16; 414 27; 415 14; 425 16; 428 14; 
 429 30; 430 25; 434 11; 437 11; 460 11; 
 461 14; 470 11; 471 14; 475 16; 478 16; 
 479 11; 482 11; 484 19; 485 19; 492 14; 
 495 14; 500 11; 509 19; 511 14; 521 14; 
 524 14; 525 14; 536 14; 549 25; 551 11; 
 561 11; 

Name: M000000_A342002-101-xxx_NA_1126399_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1126399
Synon: RI MDN35 FAME: PRED
Synon: MST: A342002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A342002-101-xxx_
Synon: MST SEL MASS: 218|498|279|203|408
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c6e9d396-1aa9-4aec-b40d-144d83723238.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2903
Num Peaks: 110
 70 10; 71 9; 76 11; 77 19; 79 76; 
 80 15; 81 133; 82 14; 83 38; 84 5; 
 85 6; 91 51; 93 110; 94 38; 95 181; 
 96 17; 97 21; 99 4; 101 9; 103 9; 
 105 99; 107 135; 108 51; 109 117; 110 13; 
 111 17; 117 32; 119 141; 120 48; 121 114; 
 122 169; 123 102; 124 11; 125 10; 127 4; 
 129 79; 130 13; 131 31; 133 139; 134 88; 
 135 163; 136 125; 137 45; 138 5; 143 29; 
 144 13; 145 40; 150 19; 151 11; 155 5; 
 156 5; 157 25; 158 10; 159 24; 161 117; 
 162 58; 163 33; 164 6; 169 6; 171 16; 
 173 21; 175 84; 176 26; 177 20; 178 4; 
 183 8; 185 6; 186 3; 187 23; 189 304; 
 190 205; 199 7; 201 13; 203 201; 204 33; 
 205 9; 211 20; 212 4; 213 4; 215 12; 
 216 4; 218 1000; 219 146; 225 4; 227 4; 
 229 8; 231 12; 232 4; 241 4; 243 8; 
 244 3; 245 3; 255 8; 257 19; 258 7; 
 259 3; 269 5; 270 3; 271 18; 272 20; 
 273 4; 279 49; 284 6; 285 3; 286 9; 
 408 11; 409 3; 483 9; 498 23; 499 9; 

Name: M000496_A342003-101-xxx_NA_1121572,38_TRUE_MDN35_FAME_Triacontanoic acid (1TMS)
Synon: MST N: Triacontanoic acid (1TMS)
Synon: RI: 1121572,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A342003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A342003-101-xxx_
Synon: MST SEL MASS: 509|524|117|129|145
Synon: METB: M000496_n-_preferred
Synon: METB N: 1-triacontanoic acid
Synon: METB N: CH3-[CH2]28-COOH
Synon: METB N: melissic acid
Synon: METB N: Melissic acid
Synon: METB N: myricic acid
Synon: METB N: n-triacontanoic acid
Synon: METB N: triacontanoic acid
Synon: METB N: Triacontanoic acid
Synon: METB N: Triacontanoic acid, n-
Synon: METB N: Triacontansaeure
Synon: METB N: triacontoic acid
Synon: METB CAS: 506-50-3
Synon: METB InChI: InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)
Synon: METB InChIKey: VHOCUJPBKOZGJD-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/73bb4bd2-4bd8-47b6-ba6c-ad29c32f923e.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C33H68O2Si
MW: 524,978
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2904
Num Peaks: 66
 70 57; 71 223; 76 54; 77 54; 81 106; 
 82 24; 83 182; 84 47; 85 108; 89 28; 
 93 30; 95 89; 96 19; 97 136; 98 84; 
 99 33; 109 36; 111 63; 112 20; 113 13; 
 117 1000; 118 92; 119 41; 121 21; 123 16; 
 124 5; 125 18; 126 6; 129 472; 130 58; 
 131 99; 132 487; 133 174; 134 33; 145 434; 
 146 47; 171 27; 185 52; 187 29; 199 8; 
 201 113; 202 19; 213 7; 216 3; 227 12; 
 241 10; 257 16; 353 3; 409 4; 423 3; 
 425 7; 439 4; 465 18; 466 6; 467 5; 
 481 17; 482 7; 507 4; 509 174; 510 81; 
 511 29; 512 5; 524 68; 525 39; 526 11; 
 527 3; 

Name: M000000_A342004-101-xxx_NA_1125652_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1125652
Synon: RI MDN35 FAME: PRED
Synon: MST: A342004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A342004-101-xxx_
Synon: MST SEL MASS: 174|290|361|450|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/70c0c920-cfe4-4274-99c4-c7e8e38917fe.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2905
Num Peaks: 42
 86 39; 100 19; 103 21; 117 12; 129 22; 
 130 9; 131 9; 133 8; 157 7; 158 7; 
 169 9; 174 1000; 175 170; 176 78; 177 10; 
 189 8; 191 8; 202 10; 203 8; 204 8; 
 205 7; 217 47; 218 39; 219 11; 230 7; 
 231 8; 232 8; 243 8; 271 8; 290 13; 
 291 8; 302 7; 305 7; 319 7; 332 8; 
 361 11; 362 7; 377 7; 392 8; 450 12; 
 451 8; 452 7; 

Name: M000753_A342005-101-xxx_NA_1125933_PRED_MDN35_FAME_Hentriacontanoic acid methyl ester
Synon: MST N: Hentriacontanoic acid methyl ester
Synon: RI: 1125933
Synon: RI MDN35 FAME: PRED
Synon: MST: A342005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A342005-101-xxx_
Synon: MST SEL MASS: 480|437|74|87|143
Synon: METB: M000753_n-_preferred
Synon: METB N: Hentriacontanoic acid methyl ester
Synon: METB InChI: InChI=1S/C32H64O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34-2/h3-31H2,1-2H3
Synon: METB InChIKey: SQHVQEYSKBNZDY-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid methyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6f363c64-d35a-4fd2-a021-83a2fc57fc02.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C32H64O2
MW: 480,851
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2906
Num Peaks: 97
 70 59; 71 281; 76 31; 80 10; 81 44; 
 83 179; 84 74; 85 194; 87 1000; 88 82; 
 89 35; 91 12; 93 9; 97 192; 98 93; 
 99 25; 101 76; 107 29; 109 14; 111 67; 
 112 22; 115 21; 116 18; 122 9; 125 31; 
 126 9; 127 12; 129 118; 130 63; 132 15; 
 134 48; 137 16; 138 10; 139 29; 143 334; 
 144 17; 151 22; 152 7; 153 23; 155 13; 
 157 40; 159 7; 165 28; 166 14; 169 5; 
 182 5; 184 16; 195 33; 197 17; 199 71; 
 205 13; 210 16; 221 19; 227 20; 236 8; 
 241 4; 255 23; 269 24; 270 8; 272 6; 
 284 34; 301 4; 303 10; 308 9; 311 16; 
 313 10; 317 6; 320 2; 326 9; 341 14; 
 347 10; 355 46; 357 8; 369 9; 372 8; 
 381 28; 385 8; 415 21; 423 15; 437 67; 
 438 22; 445 4; 450 9; 462 9; 470 3; 
 477 14; 480 106; 481 40; 485 4; 489 9; 
 495 11; 507 10; 511 6; 522 5; 536 4; 
 537 3; 560 14; 

Name: M001189_A342006-101-xxx_NA_1099288,75_TRUE_MDN35_FAME_Sphingosine, O-1-beta-galactosyl- (6TMS)
Synon: MST N: Sphingosine, O-1-beta-galactosyl- (6TMS)
Synon: RI: 1099288,75
Synon: RI MDN35 FAME: TRUE
Synon: MST: A342006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A342006-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001189_NA_correct
Synon: METB N: 2-(2-Amino-3-hydroxy-octadec-4-enyloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
Synon: METB N: Sphingosine, O-1-beta-galactosyl-
Synon: METB KEGG: C01747
Synon: METB InChI: InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18?,19?,20-,21+,22+,23-,24-/m1/s1
Synon: METB InChIKey: HHJTWTPUPVQKNA-COTUJBGDSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e2651d4c-7314-4ca0-a59a-ee2a1cf7e11e.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C42H95NO7Si6
MW: 894,720
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2907
Num Peaks: 222
 70 147; 71 57; 72 77; 76 70; 77 58; 
 78 13; 79 56; 80 59; 81 216; 82 102; 
 83 88; 84 43; 85 43; 86 9; 87 17; 
 88 54; 89 50; 90 6; 91 26; 92 6; 
 93 37; 94 37; 95 130; 96 46; 97 46; 
 98 10; 99 41; 100 32; 101 77; 102 37; 
 103 594; 104 57; 105 29; 106 4; 107 13; 
 108 12; 109 70; 110 14; 111 39; 112 10; 
 113 71; 114 19; 115 45; 116 98; 117 156; 
 118 26; 119 17; 120 2; 121 14; 122 9; 
 123 13; 124 4; 125 8; 126 4; 127 59; 
 128 25; 129 1000; 130 126; 131 126; 132 75; 
 133 139; 134 19; 135 21; 137 3; 138 2; 
 139 10; 140 1; 141 11; 142 80; 143 80; 
 144 32; 145 20; 146 3; 150 26; 151 4; 
 152 1; 153 11; 154 7; 155 132; 156 27; 
 157 78; 158 13; 159 7; 160 5; 161 4; 
 163 9; 164 2; 165 2; 167 9; 168 8; 
 169 405; 170 66; 171 63; 172 10; 173 13; 
 174 8; 175 5; 176 2; 177 6; 181 2; 
 182 3; 183 9; 184 3; 185 2; 186 21; 
 187 4; 189 64; 190 13; 191 120; 192 19; 
 193 6; 194 2; 197 2; 198 7; 199 7; 
 200 1; 201 2; 202 3; 203 10; 204 155; 
 205 68; 206 18; 207 8; 208 2; 210 2; 
 212 1; 215 4; 216 1; 217 447; 218 94; 
 219 42; 220 4; 221 9; 222 3; 223 2; 
 225 1; 227 6; 228 1; 229 23; 230 12; 
 231 17; 232 3; 233 6; 235 3; 240 16; 
 241 9; 242 4; 243 94; 244 25; 245 23; 
 246 5; 247 8; 248 2; 249 1; 250 3; 
 253 0; 257 2; 259 10; 261 1; 262 3; 
 263 0; 264 12; 265 3; 271 100; 272 21; 
 273 8; 275 1; 277 1; 289 0; 291 17; 
 292 100; 293 25; 305 7; 306 1; 307 0; 
 310 1; 311 49; 312 19; 313 4; 316 0; 
 317 1; 318 1; 319 33; 320 8; 321 3; 
 324 1; 325 1; 330 8; 331 26; 332 13; 
 333 4; 334 2; 338 6; 339 2; 340 2; 
 360 7; 361 360; 362 134; 363 59; 364 10; 
 365 2; 381 1; 382 48; 383 20; 404 1; 
 419 0; 420 12; 421 3; 422 2; 451 1; 
 452 1; 453 1; 491 1; 492 12; 493 13; 
 494 4; 495 2; 509 9; 510 67; 511 43; 
 512 17; 513 6; 

Name: M000000_A342008-101-xxx_NA_1127273,88_PRED_MDN35_FAME_18|1_14|0_Mycolic_acid_1MeO
Synon: MST N: 18|1_14|0_Mycolic_acid_1MeO
Synon: RI: 1127273,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A342008-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A342008-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0861dfae-fef0-4841-a707-1dbab3048b57.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2908
Num Peaks: 142
 71 243; 79 120; 80 56; 81 685; 82 205; 
 83 667; 85 181; 87 306; 89 810; 90 78; 
 91 114; 93 194; 94 89; 95 868; 96 272; 
 97 553; 98 91; 100 33; 101 105; 103 279; 
 104 56; 105 67; 107 129; 108 74; 109 723; 
 110 159; 111 187; 112 45; 113 56; 115 45; 
 116 36; 117 65; 121 188; 122 60; 123 426; 
 124 112; 125 185; 126 43; 127 89; 128 27; 
 129 324; 130 47; 133 739; 134 53; 135 161; 
 136 49; 137 219; 138 82; 139 74; 140 31; 
 143 103; 145 74; 146 257; 151 103; 152 60; 
 156 34; 157 31; 159 786; 160 98; 162 33; 
 165 56; 166 109; 167 45; 171 83; 172 25; 
 173 92; 177 49; 178 51; 179 56; 180 53; 
 181 42; 185 92; 188 25; 191 163; 197 40; 
 199 47; 200 24; 201 143; 204 38; 215 226; 
 216 56; 218 29; 220 170; 221 763; 222 118; 
 227 58; 229 80; 231 25; 233 71; 234 33; 
 244 25; 247 42; 253 43; 262 62; 268 36; 
 270 139; 271 53; 275 34; 283 96; 285 120; 
 293 47; 294 33; 307 74; 308 40; 311 1000; 
 312 250; 318 29; 325 33; 327 330; 328 132; 
 332 56; 333 24; 341 92; 342 558; 343 168; 
 344 58; 346 33; 350 16; 351 27; 352 25; 
 355 139; 356 43; 366 14; 368 34; 369 43; 
 371 192; 372 67; 373 31; 393 18; 397 38; 
 416 34; 430 60; 431 38; 439 20; 458 92; 
 459 47; 490 91; 549 47; 565 788; 566 290; 
 567 87; 568 22; 

Name: M000000_A343001-101-xxx_NA_1128756,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1128756,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A343001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A343001-101-xxx_
Synon: MST SEL MASS: 218|203|129|103|163
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/efdf6f7e-4123-441a-8957-05015b6724c3.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2909
Num Peaks: 47
 71 59; 72 33; 77 94; 81 122; 83 123; 
 87 47; 89 63; 91 116; 95 91; 97 79; 
 101 136; 103 1000; 104 93; 105 65; 107 56; 
 109 62; 113 48; 115 49; 116 30; 117 56; 
 123 33; 129 658; 130 115; 131 154; 133 73; 
 145 32; 150 18; 159 26; 163 41; 191 88; 
 201 20; 203 139; 207 101; 217 64; 218 286; 
 219 143; 220 27; 311 16; 412 23; 469 16; 
 480 12; 484 62; 485 80; 486 35; 532 10; 
 585 7; 588 4; 

Name: M000000_A343002-101-xxx_NA_1128829,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1128829,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A343002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A343002-101-xxx_
Synon: MST SEL MASS: 217|242|225|267|152
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2287856b-7006-46ea-b2c3-98548b1fc599.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2910
Num Peaks: 17
 103 661; 110 170; 112 228; 129 538; 131 924; 
 132 111; 133 175; 143 187; 152 193; 191 433; 
 217 924; 218 228; 225 199; 242 1000; 243 246; 
 266 99; 267 275; 

Name: M000000_A343003-101-xxx_NA_1128300,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1128300,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A343003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A343003-101-xxx_
Synon: MST SEL MASS: 204|191|259|217|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d308c028-8e36-4f51-825e-966aa97db708.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2911
Num Peaks: 42
 93 20; 98 20; 103 278; 105 30; 117 60; 
 129 148; 130 20; 131 20; 133 50; 135 20; 
 142 20; 145 20; 157 30; 159 20; 169 40; 
 177 40; 179 40; 189 40; 191 890; 192 740; 
 193 680; 194 118; 195 30; 204 1000; 205 178; 
 207 128; 215 20; 217 188; 218 40; 219 20; 
 221 20; 223 20; 229 20; 230 20; 231 20; 
 245 30; 247 20; 259 128; 260 20; 269 10; 
 341 10; 355 10; 

Name: M000000_A343004-101-xxx_NA_1131168,5_PRED_MDN35_FAME_NA343004
Synon: MST N: NA343004
Synon: RI: 1131168,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A343004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A343004-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b134c2bc-66e3-457c-98ff-bf73a56cb2b9.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2912
Num Peaks: 344
 70 13; 71 8; 72 21; 76 30; 77 52; 
 78 5; 79 5; 80 3; 81 33; 82 13; 
 83 9; 84 185; 85 28; 86 8; 87 14; 
 88 19; 89 84; 90 3; 91 8; 93 4; 
 94 2; 95 3; 97 3; 98 2; 99 20; 
 100 11; 101 42; 102 14; 103 524; 104 37; 
 105 27; 106 3; 107 2; 108 1; 109 24; 
 110 2; 111 11; 112 3; 113 14; 114 134; 
 115 27; 116 21; 117 132; 118 6; 119 12; 
 121 4; 125 9; 126 2; 127 8; 128 3; 
 129 325; 130 43; 131 43; 132 5; 133 141; 
 134 12; 135 12; 136 4; 138 1; 139 7; 
 140 7; 141 13; 142 18; 143 64; 144 7; 
 145 38; 146 4; 150 3; 151 4; 152 3; 
 153 3; 154 2; 155 39; 156 9; 157 88; 
 158 17; 159 12; 160 2; 161 5; 162 1; 
 163 15; 164 3; 166 3; 167 5; 168 3; 
 169 171; 170 30; 171 20; 172 33; 173 28; 
 174 4; 175 4; 177 9; 178 1; 179 2; 
 180 2; 181 3; 182 1; 183 20; 184 2; 
 185 17; 186 4; 187 6; 188 1; 189 51; 
 190 6; 191 118; 192 14; 193 24; 195 6; 
 196 2; 197 3; 198 4; 199 16; 200 3; 
 201 11; 202 6; 203 18; 204 44; 205 69; 
 206 13; 207 42; 208 5; 209 2; 210 1; 
 213 2; 214 15; 215 43; 216 16; 217 1000; 
 218 219; 219 98; 220 15; 221 15; 222 1; 
 223 3; 224 2; 227 1; 229 14; 230 133; 
 231 70; 232 20; 233 6; 234 1; 235 2; 
 237 1; 239 2; 241 1; 243 58; 244 23; 
 245 13; 246 6; 247 31; 248 3; 249 3; 
 251 2; 253 2; 255 4; 256 12; 257 41; 
 258 8; 259 10; 260 4; 261 7; 262 17; 
 263 13; 264 4; 265 4; 266 1; 267 5; 
 268 1; 270 2; 271 183; 272 52; 273 32; 
 274 7; 275 5; 276 27; 277 7; 278 3; 
 280 1; 281 6; 282 2; 283 2; 287 2; 
 288 4; 289 27; 290 6; 291 6; 292 2; 
 293 2; 294 0; 296 3; 297 1; 302 3; 
 303 5; 304 2; 305 8; 306 5; 307 1; 
 308 1; 309 2; 315 2; 317 1; 318 2; 
 319 18; 320 8; 321 2; 322 3; 323 3; 
 324 1; 326 2; 327 6; 328 1; 331 6; 
 333 3; 334 2; 335 2; 336 0; 341 4; 
 343 3; 345 4; 346 2; 347 2; 348 2; 
 349 3; 352 2; 354 1; 355 9; 356 1; 
 358 3; 360 6; 361 299; 362 100; 363 54; 
 364 12; 365 3; 366 1; 368 2; 369 1; 
 373 1; 374 1; 378 5; 379 0; 380 2; 
 381 1; 382 2; 383 4; 384 3; 387 2; 
 389 1; 390 7; 391 2; 394 1; 395 1; 
 399 2; 400 1; 401 3; 402 1; 404 2; 
 407 2; 408 0; 409 0; 413 3; 414 2; 
 415 4; 416 3; 417 1; 419 1; 420 1; 
 424 3; 425 1; 426 1; 428 3; 429 1; 
 430 1; 431 2; 434 2; 435 1; 437 19; 
 438 5; 439 2; 440 1; 443 1; 444 2; 
 445 4; 448 1; 449 0; 450 2; 451 47; 
 452 16; 453 8; 454 4; 455 1; 457 1; 
 460 2; 461 1; 462 1; 464 1; 469 1; 
 472 0; 473 1; 475 3; 476 2; 479 3; 
 480 28; 481 12; 482 5; 483 3; 485 0; 
 492 1; 493 2; 496 3; 499 1; 504 1; 
 505 1; 507 1; 510 0; 515 3; 518 1; 
 521 1; 525 1; 528 1; 530 2; 531 1; 
 535 2; 536 3; 537 2; 538 1; 541 2; 
 544 0; 545 2; 548 0; 554 0; 559 1; 
 564 1; 567 3; 568 0; 569 0; 570 2; 
 571 1; 579 1; 585 1; 600 1; 

Name: M000000_A344001-101-xxx_NA_1131953,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1131953,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A344001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A344001-101-xxx_
Synon: MST SEL MASS: 202|217|316|117|189
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bce0c1b0-6b1f-4fc3-9d0b-4c744bca4d93.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2913
Num Peaks: 366
 70 10; 72 15; 76 61; 77 83; 79 7; 
 80 24; 83 61; 85 7; 87 12; 88 12; 
 92 14; 96 14; 97 39; 98 15; 99 42; 
 100 24; 101 27; 102 8; 103 41; 104 17; 
 111 25; 112 14; 113 41; 114 14; 115 22; 
 116 8; 117 110; 125 17; 126 22; 127 25; 
 128 7; 129 76; 130 36; 131 61; 132 17; 
 134 8; 135 20; 138 10; 139 12; 140 12; 
 141 31; 142 8; 143 58; 144 24; 145 24; 
 153 24; 154 19; 155 44; 156 22; 157 22; 
 158 20; 160 8; 163 19; 166 12; 169 17; 
 170 25; 171 8; 172 20; 173 12; 175 12; 
 176 14; 179 29; 180 10; 183 10; 184 20; 
 186 20; 187 8; 189 66; 190 12; 191 56; 
 192 19; 195 27; 196 19; 198 8; 200 54; 
 201 7; 202 1000; 203 233; 204 170; 205 48; 
 206 14; 207 121; 208 49; 209 8; 210 7; 
 211 7; 212 8; 215 15; 216 15; 217 248; 
 218 68; 219 24; 221 58; 222 39; 223 19; 
 224 7; 225 8; 226 14; 228 8; 229 8; 
 230 17; 231 22; 232 7; 233 10; 234 10; 
 235 14; 236 8; 239 27; 240 10; 241 7; 
 242 15; 244 24; 245 17; 246 12; 247 7; 
 248 19; 249 14; 251 10; 254 22; 257 19; 
 259 12; 260 12; 261 20; 262 10; 263 14; 
 264 15; 265 25; 267 41; 271 10; 273 51; 
 274 27; 275 12; 276 7; 277 8; 278 10; 
 279 7; 280 15; 281 58; 282 12; 283 22; 
 285 7; 286 14; 287 10; 289 10; 290 22; 
 291 14; 292 17; 295 15; 296 8; 297 7; 
 298 7; 300 12; 301 10; 302 12; 303 12; 
 304 12; 305 10; 306 8; 307 15; 308 17; 
 311 14; 312 15; 313 24; 314 12; 315 17; 
 316 151; 317 49; 318 31; 319 32; 320 22; 
 321 10; 322 14; 323 20; 324 12; 325 19; 
 328 12; 329 7; 330 12; 331 7; 332 17; 
 333 14; 334 15; 335 17; 336 15; 337 12; 
 338 17; 340 14; 341 25; 342 8; 346 14; 
 347 15; 348 15; 349 8; 352 8; 354 14; 
 355 27; 356 25; 357 10; 358 14; 359 7; 
 360 8; 362 10; 363 32; 364 24; 365 31; 
 366 7; 367 14; 370 15; 371 14; 372 15; 
 374 10; 375 15; 376 14; 377 12; 378 7; 
 379 12; 380 8; 381 10; 383 14; 384 7; 
 385 22; 386 7; 387 7; 388 7; 389 10; 
 390 12; 391 12; 396 14; 401 14; 402 8; 
 403 12; 404 8; 405 7; 406 17; 407 15; 
 408 7; 409 25; 410 19; 413 10; 414 17; 
 415 19; 417 8; 418 8; 419 7; 420 10; 
 421 14; 422 12; 424 7; 425 20; 426 14; 
 427 10; 428 12; 429 24; 430 12; 431 15; 
 432 12; 433 19; 434 14; 435 10; 436 10; 
 437 14; 438 7; 439 12; 440 7; 443 12; 
 444 12; 445 19; 446 17; 447 10; 449 10; 
 450 10; 453 14; 456 17; 457 19; 458 15; 
 459 20; 460 24; 461 8; 462 8; 463 14; 
 464 8; 465 7; 466 10; 467 15; 468 15; 
 469 10; 470 8; 471 8; 472 8; 473 25; 
 474 25; 475 19; 476 7; 477 8; 478 14; 
 479 8; 480 12; 482 15; 483 7; 484 12; 
 485 10; 487 8; 488 19; 489 15; 491 12; 
 493 20; 494 10; 495 8; 496 19; 497 8; 
 498 14; 501 17; 502 12; 503 10; 504 20; 
 505 17; 508 15; 509 15; 511 14; 512 8; 
 513 15; 514 25; 515 8; 516 14; 517 12; 
 518 17; 521 8; 522 14; 523 12; 525 12; 
 526 15; 527 12; 528 12; 529 8; 530 7; 
 531 8; 532 10; 533 8; 534 14; 536 7; 
 538 12; 539 10; 540 8; 541 7; 544 7; 
 545 10; 546 8; 547 17; 548 10; 549 10; 
 550 7; 551 14; 553 7; 554 8; 556 7; 
 559 10; 561 14; 564 15; 565 14; 566 7; 
 567 12; 569 7; 572 8; 579 10; 580 7; 
 586 10; 

Name: M000000_A344003-101-xxx_NA_1130414,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1130414,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A344003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A344003-101-xxx_
Synon: MST SEL MASS: 509|75|97|111|125
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5038f9fa-f621-44ff-8194-89009047ea25.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2914
Num Peaks: 103
 70 54; 71 331; 76 50; 77 67; 78 4; 
 79 8; 81 66; 82 56; 83 288; 84 30; 
 85 203; 86 13; 87 16; 89 145; 91 212; 
 92 17; 93 14; 95 59; 96 31; 97 323; 
 98 29; 99 96; 101 75; 103 295; 104 27; 
 105 9; 107 6; 109 29; 111 193; 112 20; 
 113 62; 115 55; 116 7; 117 10; 118 3; 
 123 13; 125 85; 126 10; 127 36; 129 56; 
 130 7; 131 9; 137 8; 139 43; 140 6; 
 141 22; 143 26; 144 4; 151 3; 153 23; 
 154 5; 155 14; 156 3; 157 9; 167 14; 
 168 3; 169 11; 170 3; 171 7; 181 12; 
 182 3; 183 8; 185 8; 195 8; 197 9; 
 199 6; 209 8; 211 5; 213 6; 223 5; 
 225 4; 227 5; 237 6; 251 5; 253 4; 
 255 6; 257 3; 265 4; 269 6; 279 5; 
 283 6; 290 3; 293 3; 297 5; 311 4; 
 325 7; 339 6; 353 6; 367 7; 368 3; 
 381 8; 395 7; 409 6; 423 4; 434 3; 
 493 16; 494 7; 507 5; 509 1000; 510 395; 
 511 105; 512 22; 513 3; 

Name: M000196_A344004-101-xxx_NA_1134278,62_PRED_MDN35_FAME_Phyllodihydroquinone (2TMS)
Synon: MST N: Phyllodihydroquinone (2TMS)
Synon: RI: 1134278,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A344004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A344004-101-xxx_
Synon: MST SEL MASS: 596|591|331|356|371
Synon: METB: M000196_(2E,7R,11R)-_preferred
Synon: METB N: (2-Methyl-3-phytyl-1,4-naphthoquinone
Synon: METB N: 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione
Synon: METB N: 2-Methyl-3-phytyl-1,4-naphthoquinone
Synon: METB N: Phyllodihydroquinone
Synon: METB N: Phyllohydroquinone
Synon: METB N: phylloquinone
Synon: METB N: Phylloquinone
Synon: METB N: Phytonadione
Synon: METB N: Vitamin K1
Synon: METB N: Vitamin- K1
Synon: METB CAS: 84-80-0
Synon: METB KEGG: C02059
Synon: METB MAPMAN: Vitamin K1
Synon: METB InChI: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
Synon: METB InChIKey: MBWXNTAXLNYFJB-NKFFZRIASA-N
Synon: METB CLASS: Terpenoid (Quinone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ce6166c8-42b5-4ce9-be5c-87d2b22abefc.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C37H64O2Si2
MW: 597,075
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2915
Num Peaks: 191
 70 75; 71 1000; 72 108; 76 28; 77 45; 
 79 48; 81 399; 82 39; 83 174; 84 23; 
 85 157; 86 13; 87 15; 89 14; 90 8; 
 91 37; 95 142; 97 94; 98 12; 99 24; 
 103 27; 105 20; 107 13; 109 59; 111 32; 
 113 12; 115 25; 119 8; 121 8; 123 16; 
 124 6; 127 13; 128 18; 129 14; 130 8; 
 133 18; 135 11; 137 6; 139 13; 141 51; 
 143 22; 145 7; 150 8; 151 13; 152 29; 
 153 13; 155 20; 164 6; 165 51; 166 24; 
 167 12; 168 6; 169 14; 177 10; 178 18; 
 179 34; 181 20; 182 6; 183 11; 185 14; 
 187 10; 191 29; 192 15; 193 53; 194 10; 
 195 17; 196 9; 197 11; 198 6; 199 12; 
 202 11; 203 15; 205 20; 207 78; 209 28; 
 211 13; 213 36; 215 45; 216 21; 217 18; 
 218 11; 220 8; 221 23; 223 23; 224 6; 
 225 25; 226 10; 227 50; 228 21; 229 48; 
 230 16; 233 21; 235 15; 236 9; 239 28; 
 240 12; 241 68; 243 64; 244 20; 245 10; 
 246 18; 251 44; 252 7; 253 39; 254 14; 
 255 32; 256 18; 257 62; 258 33; 259 25; 
 261 10; 265 34; 266 20; 267 45; 268 14; 
 269 20; 271 37; 272 44; 273 23; 274 13; 
 275 7; 279 16; 280 28; 281 132; 282 33; 
 283 36; 284 13; 285 20; 286 48; 287 55; 
 288 55; 289 24; 290 10; 291 8; 292 8; 
 294 13; 295 36; 296 23; 297 101; 298 10; 
 299 21; 300 60; 301 38; 302 161; 303 103; 
 304 37; 306 7; 308 6; 311 8; 312 15; 
 313 14; 315 145; 316 243; 317 114; 318 418; 
 319 122; 320 38; 325 8; 326 8; 328 8; 
 329 23; 330 84; 331 379; 332 144; 333 48; 
 339 6; 340 8; 341 86; 342 53; 343 22; 
 354 16; 355 65; 356 137; 357 46; 358 15; 
 370 15; 371 23; 412 6; 441 7; 442 9; 
 475 6; 497 6; 506 12; 523 7; 591 8; 
 595 159; 596 967; 597 937; 598 428; 599 156; 
 600 41; 

Name: M000000_A344006-101-xxx_NA_1132606,5_PRED_MDN35_FAME_18|0_14|0_Mycolic_acid_1MeO
Synon: MST N: 18|0_14|0_Mycolic_acid_1MeO
Synon: RI: 1132606,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A344006-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A344006-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/de64cba8-53ad-48f8-aa45-1efe605c5b78.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2916
Num Peaks: 264
 70 14; 71 81; 72 10; 76 8; 77 5; 
 78 1; 79 9; 80 4; 81 64; 82 22; 
 83 162; 84 17; 85 54; 86 4; 87 69; 
 88 5; 89 219; 90 18; 91 42; 92 3; 
 93 10; 94 3; 95 60; 96 17; 97 148; 
 98 21; 99 15; 100 4; 101 21; 102 3; 
 103 149; 104 14; 105 16; 106 1; 107 10; 
 108 2; 109 37; 110 8; 111 73; 112 9; 
 113 13; 114 4; 115 15; 116 10; 117 23; 
 118 3; 119 10; 120 1; 121 8; 122 2; 
 123 18; 124 4; 125 25; 126 4; 127 8; 
 128 2; 129 119; 130 23; 131 9; 133 214; 
 134 22; 135 14; 136 2; 137 9; 138 3; 
 139 8; 140 2; 141 4; 142 3; 143 37; 
 144 5; 145 21; 146 110; 150 1; 151 5; 
 152 2; 153 4; 154 2; 155 4; 156 2; 
 157 8; 159 290; 160 39; 161 14; 162 1; 
 163 2; 164 1; 165 3; 166 1; 167 3; 
 168 1; 169 4; 170 1; 171 8; 172 3; 
 173 18; 174 3; 175 4; 176 1; 177 1; 
 179 2; 180 1; 181 2; 182 1; 183 2; 
 184 1; 185 12; 186 3; 187 9; 188 6; 
 189 1; 194 1; 195 2; 196 1; 197 1; 
 199 8; 200 1; 201 12; 202 5; 203 1; 
 211 1; 213 4; 214 1; 215 30; 216 6; 
 217 2; 219 1; 220 1; 221 3; 222 2; 
 223 1; 225 1; 227 6; 228 2; 229 10; 
 230 3; 231 2; 235 1; 236 1; 237 1; 
 238 1; 239 2; 241 4; 242 1; 243 9; 
 244 3; 245 1; 249 2; 250 1; 253 4; 
 254 1; 255 3; 256 1; 257 11; 258 2; 
 259 1; 264 2; 267 7; 268 1; 269 4; 
 270 8; 271 14; 272 3; 273 1; 277 1; 
 278 1; 281 8; 282 1; 283 4; 284 1; 
 285 13; 286 4; 287 1; 292 1; 293 1; 
 295 2; 296 5; 297 9; 298 3; 299 21; 
 300 5; 301 1; 309 4; 310 1; 311 7; 
 313 1000; 314 262; 315 66; 316 10; 317 1; 
 321 1; 323 2; 324 1; 325 2; 326 6; 
 327 100; 328 28; 329 8; 330 1; 337 1; 
 339 8; 340 2; 342 349; 343 96; 344 26; 
 345 4; 346 1; 351 1; 353 5; 354 1; 
 355 61; 356 16; 357 4; 358 1; 367 1; 
 369 8; 370 2; 371 182; 372 51; 373 14; 
 374 2; 375 1; 383 3; 384 1; 385 6; 
 386 2; 397 1; 411 1; 425 1; 431 1; 
 432 1; 433 1; 439 2; 440 1; 441 1; 
 453 3; 454 1; 459 1; 460 2; 461 1; 
 467 3; 468 1; 477 1; 481 3; 482 1; 
 491 1; 492 6; 493 2; 495 1; 507 1; 
 509 1; 522 1; 523 1; 535 9; 536 4; 
 537 1; 549 1; 551 9; 552 4; 553 1; 
 565 1; 567 281; 568 121; 569 36; 

Name: M000822_A345001-101-xxx_NA_1134110,25_PRED_MDN35_FAME_Cycloartenol (1TMS)
Synon: MST N: Cycloartenol (1TMS)
Synon: RI: 1134110,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A345001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A345001-101-xxx_
Synon: MST SEL MASS: 393|408|365|339|95
Synon: METB: M000822_(3.beta.)-_preferred
Synon: METB N: 9,19-Cyclo-9beta-lanost-24-en-3beta-ol
Synon: METB N: Cycloartenol
Synon: METB CAS: 469-38-5
Synon: METB KEGG: C01902
Synon: METB InChI: InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23?,24+,25+,27-,28+,29-,30?/m1/s1
Synon: METB InChIKey: ONQRKEUAIJMULO-KFRVGAGSSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f32c9667-568e-4a54-8fdf-51818b0abc62.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C33H58OSi
MW: 498,900
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2917
Num Peaks: 206
 70 123; 71 64; 72 27; 76 88; 77 281; 
 78 65; 79 746; 80 87; 81 912; 82 152; 
 83 285; 84 59; 85 26; 87 17; 89 26; 
 90 6; 91 780; 92 131; 93 837; 94 140; 
 95 1000; 96 133; 97 122; 98 6; 99 13; 
 101 85; 102 13; 104 32; 105 733; 106 152; 
 107 746; 108 163; 109 612; 110 60; 111 53; 
 113 28; 114 5; 115 92; 116 59; 117 238; 
 118 79; 119 507; 120 164; 121 519; 122 181; 
 123 219; 124 30; 125 20; 127 38; 128 53; 
 129 320; 130 88; 131 280; 132 92; 133 413; 
 134 214; 135 494; 136 105; 137 93; 138 12; 
 139 13; 140 5; 141 35; 142 37; 143 140; 
 144 61; 145 269; 146 96; 150 46; 151 29; 
 152 9; 153 14; 154 6; 155 65; 156 29; 
 157 127; 158 42; 159 266; 160 84; 161 243; 
 162 71; 163 116; 164 17; 165 23; 167 14; 
 168 9; 170 14; 171 63; 172 33; 173 239; 
 174 71; 175 268; 176 58; 177 68; 178 12; 
 183 21; 185 54; 186 19; 187 133; 188 69; 
 189 120; 190 54; 191 90; 192 18; 193 30; 
 194 17; 195 18; 196 9; 197 23; 198 5; 
 199 45; 200 21; 201 110; 202 90; 203 97; 
 204 164; 205 79; 206 33; 207 33; 209 16; 
 210 10; 211 14; 212 14; 213 30; 214 19; 
 215 74; 216 40; 217 111; 218 57; 219 12; 
 223 8; 225 11; 226 6; 227 45; 229 54; 
 230 29; 231 57; 232 48; 233 11; 239 9; 
 241 37; 242 11; 243 35; 244 22; 245 16; 
 246 11; 247 13; 255 15; 256 11; 257 43; 
 258 9; 260 7; 265 4; 267 4; 268 11; 
 269 24; 270 17; 271 31; 272 21; 273 20; 
 281 52; 282 15; 283 29; 284 13; 286 31; 
 291 4; 295 16; 297 26; 298 9; 307 11; 
 309 14; 311 13; 312 10; 313 5; 320 8; 
 323 5; 326 8; 327 17; 337 5; 339 60; 
 340 30; 341 18; 347 6; 363 14; 364 15; 
 365 102; 366 61; 367 20; 368 3; 376 3; 
 387 3; 392 7; 393 131; 394 84; 395 23; 
 407 11; 408 144; 409 95; 410 30; 411 5; 
 415 18; 484 4; 485 4; 498 2; 499 3; 
 518 9; 

Name: M000000_A345002-101-xxx_NA_1133842,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1133842,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A345002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A345002-101-xxx_
Synon: MST SEL MASS: 361|451|271|204|217
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e345e0d6-3c48-43c5-9e3c-2a69618ea042.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2918
Num Peaks: 141
 72 30; 76 21; 81 128; 83 24; 87 14; 
 89 37; 93 74; 95 79; 99 18; 101 51; 
 102 18; 103 530; 104 57; 105 81; 107 57; 
 109 80; 113 17; 115 30; 116 20; 117 123; 
 118 18; 127 17; 129 575; 130 80; 131 116; 
 132 25; 133 140; 134 32; 141 18; 142 31; 
 143 94; 144 25; 145 64; 150 18; 151 10; 
 152 8; 153 12; 154 6; 155 100; 156 23; 
 157 97; 158 24; 159 45; 161 41; 163 31; 
 167 17; 169 383; 170 79; 171 56; 173 52; 
 175 33; 179 39; 182 7; 183 47; 184 10; 
 185 15; 187 18; 189 114; 190 41; 191 257; 
 192 62; 193 79; 199 32; 200 13; 201 22; 
 202 15; 203 69; 204 1000; 205 244; 206 105; 
 207 126; 208 50; 215 38; 216 10; 217 710; 
 218 170; 219 90; 220 14; 221 49; 222 21; 
 227 18; 229 45; 230 96; 231 66; 232 26; 
 233 30; 241 23; 243 166; 244 48; 245 44; 
 246 13; 247 41; 253 14; 255 11; 257 34; 
 258 17; 259 17; 260 4; 263 8; 271 267; 
 272 73; 273 39; 278 7; 289 14; 290 6; 
 291 24; 292 11; 293 11; 301 11; 305 43; 
 306 21; 307 13; 317 25; 318 14; 319 65; 
 320 18; 331 54; 332 30; 333 16; 340 14; 
 341 30; 343 20; 345 21; 346 6; 359 6; 
 360 52; 361 925; 362 327; 363 154; 364 32; 
 393 24; 394 11; 395 10; 401 18; 437 21; 
 451 46; 452 28; 470 4; 489 19; 569 6; 
 579 3; 

Name: M000823_A345003-101-xxx_NA_1145523,75_PRED_MDN35_FAME_Cycloeucalenol (1TMS)
Synon: MST N: Cycloeucalenol (1TMS)
Synon: RI: 1145523,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A345003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A345003-101-xxx_
Synon: MST SEL MASS: 408|393|365|121|135
Synon: METB: M000823_(3.beta.,4.alpha.,5.alpha.)-_preferred
Synon: METB N: 3beta,4alpha,5alpha-4,14-dimethyl-9,19-cycloergost-24(28)-en-3-ol
Synon: METB N: 4alpha,14-dimethyl-9beta,19-cyclo-5alpha-ergost-24(28)-en-3beta-ol
Synon: METB N: 9,19-Cycloergost-24(28)-en-3-ol, 4,14-dimethyl-, (3beta,4alpha,5alpha)-
Synon: METB N: cycloeucalenol
Synon: METB N: Cycloeucalenol
Synon: METB N: cycloleucalenol
Synon: METB CAS: 469-39-6
Synon: METB KEGG: C02141
Synon: METB InChI: InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1
Synon: METB InChIKey: HUNLTIZKNQDZEI-PGFZVWMDSA-N
Synon: METB CLASS: Terpenoid (Sterols)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0827b162-2757-40af-bc50-1af46d8a0c07.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C33H58OSi
MW: 498,900
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2919
Num Peaks: 249
 70 89; 71 80; 72 29; 76 80; 77 292; 
 78 67; 79 767; 80 92; 81 1000; 82 115; 
 83 392; 84 147; 85 50; 86 8; 87 14; 
 88 3; 89 36; 90 8; 91 820; 92 145; 
 93 858; 94 152; 95 948; 96 98; 97 162; 
 98 14; 99 20; 100 8; 101 89; 102 15; 
 103 76; 104 41; 105 795; 106 177; 107 723; 
 108 259; 109 503; 110 50; 111 53; 112 6; 
 113 20; 114 6; 115 112; 116 56; 117 277; 
 118 85; 119 514; 120 211; 121 474; 122 127; 
 123 250; 124 50; 125 30; 126 6; 127 30; 
 128 62; 129 214; 130 70; 131 305; 132 94; 
 133 414; 134 208; 135 382; 136 124; 137 80; 
 138 9; 139 9; 140 2; 141 42; 142 35; 
 143 127; 144 53; 145 291; 146 85; 150 38; 
 151 29; 152 9; 153 14; 154 8; 155 36; 
 156 21; 157 103; 158 39; 159 259; 160 88; 
 161 285; 162 74; 163 170; 164 26; 165 20; 
 166 5; 167 12; 168 6; 169 36; 170 12; 
 171 73; 172 30; 173 212; 174 83; 175 215; 
 176 58; 177 55; 178 9; 179 9; 180 3; 
 181 12; 182 8; 183 29; 184 9; 185 58; 
 186 30; 187 126; 188 115; 189 142; 190 152; 
 191 52; 192 8; 193 8; 194 3; 195 23; 
 196 12; 197 30; 198 9; 199 48; 200 20; 
 201 102; 202 32; 203 56; 204 14; 205 30; 
 206 6; 207 8; 208 2; 209 9; 210 6; 
 211 18; 212 9; 213 50; 214 15; 215 62; 
 216 47; 217 55; 218 53; 219 32; 220 36; 
 221 9; 222 2; 223 3; 225 15; 226 5; 
 227 83; 228 21; 229 42; 230 12; 231 15; 
 232 8; 233 8; 234 2; 235 3; 237 2; 
 239 15; 240 6; 241 39; 242 12; 243 32; 
 244 8; 245 29; 246 9; 247 3; 248 2; 
 249 2; 251 5; 253 9; 254 3; 255 17; 
 256 8; 257 15; 258 6; 259 5; 260 2; 
 261 2; 263 3; 264 2; 265 2; 267 12; 
 268 5; 269 32; 270 9; 271 8; 272 8; 
 273 5; 274 2; 275 2; 277 2; 281 24; 
 282 9; 283 41; 284 12; 285 12; 286 5; 
 287 2; 288 2; 295 11; 296 5; 297 8; 
 298 3; 299 2; 300 12; 301 5; 302 2; 
 305 2; 309 24; 310 12; 311 12; 312 11; 
 313 3; 317 3; 323 6; 324 9; 325 14; 
 326 5; 327 2; 331 2; 337 2; 338 2; 
 339 2; 352 2; 353 27; 354 15; 355 5; 
 365 14; 366 15; 367 8; 368 2; 379 2; 
 380 2; 392 9; 393 147; 394 108; 395 26; 
 396 5; 407 6; 408 192; 409 100; 410 24; 
 411 3; 483 5; 484 5; 485 2; 

Name: M999999_A346001-101-xxx_NA_1053876,5_TRUE_MDN35_FAME_Melezitose (11TMS)
Synon: MST N: Melezitose (11TMS)
Synon: RI: 1053876,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A346001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A346001-101-xxx_
Synon: MST SEL MASS: 361|451|271|204|217
Synon: METB: M000247_D-(+)-_preferred
Synon: METB N: alpha-D-Glc-(1->3)-beta-D-Fru-(2->1)-alpha-D-Glc
Synon: METB N: alpha-D-glucopyranosyl-(1->3)-beta-D-fructofuranosyl alpha-D-glucopyranoside
Synon: METB N: alpha-D-glucopyranosyl-1,3-beta-D-fructofuranosyl-2,1-alpha-D-glucopyranoside
Synon: METB N: D-()-Melezitose hydrate
Synon: METB N: D-(+)-Melezitose
Synon: METB N: D-(+)-Melezitose hydrate
Synon: METB N: melezitose
Synon: METB N: Melezitose
Synon: METB N: Melizitose
Synon: METB N: O-alpha-D-glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside
Synon: METB CAS: 10030-67-8
Synon: METB KEGG: C08243
Synon: METB MAPMAN: Melezitose
Synon: METB InChI: InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1
Synon: METB InChIKey: QWIZNVHXZXRPDR-WSCXOGSTSA-N
Synon: METB: M000051_DL-_correct
Synon: METB N: alpha-D-Glc-(1->3)-beta-D-Fru-(2->1)-alpha-D-Glc
Synon: METB N: alpha-D-glucopyranosyl-(1->3)-beta-D-fructofuranosyl alpha-D-glucopyranoside
Synon: METB N: alpha-D-glucopyranosyl-1,3-beta-D-fructofuranosyl-2,1-alpha-D-glucopyranoside
Synon: METB N: D-()-Melezitose hydrate
Synon: METB N: D-(+)-Melezitose
Synon: METB N: D-(+)-Melezitose hydrate
Synon: METB N: melezitose
Synon: METB N: Melezitose
Synon: METB N: Melizitose
Synon: METB N: O-alpha-D-glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside
Synon: METB KEGG: C08243
Synon: METB MAPMAN: Melezitose
Synon: METB InChI: InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2
Synon: METB InChIKey: QWIZNVHXZXRPDR-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Trisaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f123eae4-6f78-4b74-89f4-639a45f90d79.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C51H120O16Si11
MW: 1.298,430
CAS#: NA
Comment: consensus spectrum of 15 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2920
Num Peaks: 205
 70 13; 71 30; 72 48; 76 26; 77 37; 
 78 29; 79 14; 80 4; 81 123; 82 11; 
 83 25; 84 7; 85 26; 86 6; 87 21; 
 88 14; 89 47; 90 5; 91 9; 94 7; 
 95 10; 97 28; 98 5; 99 21; 100 5; 
 101 60; 102 17; 103 958; 104 87; 105 45; 
 106 4; 107 7; 109 60; 110 7; 111 24; 
 112 5; 113 35; 114 9; 115 28; 116 36; 
 117 209; 118 24; 119 22; 121 6; 125 14; 
 126 5; 127 31; 128 9; 129 568; 130 73; 
 131 105; 132 20; 133 143; 134 21; 135 17; 
 139 21; 140 8; 141 23; 142 21; 143 107; 
 144 18; 145 45; 146 9; 150 14; 151 14; 
 152 7; 153 28; 154 14; 155 92; 156 19; 
 157 106; 158 17; 159 18; 160 7; 161 15; 
 163 26; 164 5; 167 17; 168 10; 169 754; 
 170 101; 171 61; 172 10; 173 48; 174 9; 
 175 19; 176 10; 177 20; 179 16; 181 12; 
 182 10; 183 54; 184 17; 185 18; 186 8; 
 187 8; 189 130; 190 34; 191 249; 192 42; 
 193 28; 194 8; 195 6; 197 10; 199 30; 
 200 5; 201 13; 202 16; 203 55; 204 533; 
 205 158; 206 58; 207 64; 208 7; 209 12; 
 211 10; 213 6; 215 36; 216 16; 217 676; 
 218 170; 219 80; 220 17; 221 44; 222 11; 
 223 10; 227 12; 228 5; 229 40; 230 41; 
 231 60; 232 20; 233 35; 234 11; 235 6; 
 239 6; 241 20; 242 11; 243 187; 244 48; 
 245 49; 246 13; 247 22; 248 5; 249 5; 
 255 14; 256 6; 257 50; 258 18; 259 28; 
 260 8; 261 9; 263 12; 264 8; 265 9; 
 270 6; 271 259; 272 85; 273 49; 274 13; 
 275 7; 278 5; 287 6; 289 28; 291 32; 
 292 13; 293 14; 294 5; 304 9; 305 34; 
 306 17; 307 10; 308 6; 313 5; 317 16; 
 318 8; 319 58; 320 31; 321 14; 322 5; 
 331 47; 332 20; 333 13; 334 5; 345 16; 
 346 5; 347 9; 359 22; 360 48; 361 1000; 
 362 361; 363 179; 364 43; 365 23; 366 11; 
 379 6; 393 5; 407 8; 435 8; 436 6; 
 450 7; 451 34; 452 18; 453 10; 454 4; 

Name: M000000_A346003-101-xxx_NA_1138175,62_PRED_MDN35_FAME_NA346003
Synon: MST N: NA346003
Synon: RI: 1138175,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A346003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A346003-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/7004a4fc-bfd8-4f8a-9f1c-f4c7cdb9fc40.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2921
Num Peaks: 521
 70 9; 71 14; 72 28; 76 31; 77 30; 
 78 3; 79 7; 80 3; 81 81; 82 10; 
 83 22; 84 5; 85 24; 86 4; 87 21; 
 88 7; 89 36; 90 5; 91 6; 92 2; 
 93 3; 94 3; 95 7; 96 3; 97 18; 
 98 4; 99 21; 100 4; 101 58; 102 33; 
 103 586; 104 57; 105 29; 106 2; 107 3; 
 108 2; 109 40; 110 4; 111 20; 112 4; 
 113 36; 114 8; 115 34; 116 30; 117 185; 
 118 20; 119 23; 120 3; 121 3; 122 1; 
 123 2; 124 1; 125 6; 127 25; 128 8; 
 129 579; 130 85; 131 96; 132 14; 133 137; 
 134 19; 135 17; 136 2; 137 2; 138 1; 
 139 15; 140 6; 141 24; 142 42; 143 95; 
 144 14; 145 38; 146 7; 150 12; 151 10; 
 152 3; 153 20; 154 13; 155 93; 156 18; 
 157 125; 158 18; 159 18; 160 3; 161 14; 
 162 3; 163 19; 164 4; 165 3; 166 2; 
 167 12; 168 4; 169 470; 170 76; 171 47; 
 172 7; 173 33; 174 6; 175 17; 176 3; 
 177 20; 178 4; 179 4; 180 1; 181 14; 
 182 7; 183 45; 184 8; 185 22; 186 4; 
 187 9; 188 3; 189 109; 190 25; 191 205; 
 192 37; 193 21; 194 3; 195 5; 196 2; 
 197 6; 198 3; 199 22; 200 4; 201 12; 
 202 7; 203 46; 204 364; 205 123; 206 41; 
 207 24; 208 5; 209 4; 210 1; 211 4; 
 212 1; 213 3; 214 1; 215 31; 216 10; 
 217 1000; 218 227; 219 108; 220 19; 221 34; 
 222 8; 223 7; 224 2; 225 2; 226 1; 
 227 12; 228 4; 229 52; 230 114; 231 76; 
 232 26; 233 29; 234 8; 235 5; 236 2; 
 237 2; 238 1; 239 3; 240 1; 241 15; 
 242 7; 243 167; 244 45; 245 49; 246 15; 
 247 17; 248 4; 249 4; 250 2; 251 5; 
 252 1; 253 2; 254 1; 255 10; 256 4; 
 257 39; 258 10; 259 28; 260 7; 261 5; 
 262 2; 263 9; 264 3; 265 6; 266 2; 
 267 2; 268 1; 269 2; 270 2; 271 256; 
 272 66; 273 46; 274 10; 275 7; 276 2; 
 277 4; 278 3; 279 4; 280 2; 281 2; 
 282 1; 283 3; 284 2; 285 6; 286 2; 
 287 6; 288 6; 289 9; 290 3; 291 24; 
 292 8; 293 11; 294 3; 295 2; 296 1; 
 297 2; 298 1; 299 1; 300 1; 301 3; 
 302 1; 303 4; 304 5; 305 29; 306 12; 
 307 7; 308 2; 309 2; 310 1; 311 1; 
 312 1; 313 2; 314 1; 315 1; 316 1; 
 317 12; 318 7; 319 66; 320 33; 321 15; 
 322 4; 323 2; 324 1; 325 2; 326 1; 
 327 1; 328 1; 329 2; 330 1; 331 34; 
 332 16; 333 11; 334 4; 335 2; 336 1; 
 337 1; 338 1; 339 1; 340 0; 341 0; 
 342 0; 343 1; 344 1; 345 7; 346 3; 
 347 5; 348 2; 349 3; 350 1; 351 1; 
 352 1; 353 1; 354 0; 355 0; 356 0; 
 357 1; 358 0; 359 3; 360 9; 361 704; 
 362 250; 363 128; 364 32; 365 10; 366 2; 
 367 1; 368 1; 369 1; 370 1; 371 1; 
 372 0; 373 2; 374 1; 375 2; 376 1; 
 377 2; 378 1; 379 7; 380 2; 381 2; 
 382 1; 383 1; 384 1; 385 1; 386 1; 
 387 2; 388 1; 389 1; 390 0; 391 3; 
 392 1; 393 2; 394 1; 395 0; 396 0; 
 397 1; 398 0; 399 1; 400 1; 401 1; 
 402 1; 403 1; 404 1; 405 1; 406 1; 
 407 2; 408 1; 409 0; 410 0; 411 0; 
 412 0; 413 0; 414 0; 415 1; 416 1; 
 417 1; 418 0; 419 1; 420 1; 421 1; 
 422 0; 423 0; 424 0; 425 0; 426 0; 
 427 0; 428 0; 429 0; 430 0; 431 0; 
 432 0; 433 1; 434 1; 435 4; 436 9; 
 437 146; 438 62; 439 34; 440 9; 441 4; 
 442 1; 443 0; 444 0; 445 0; 446 0; 
 448 0; 449 1; 450 5; 451 12; 452 6; 
 453 3; 454 1; 455 0; 456 0; 457 0; 
 458 0; 459 0; 460 0; 461 0; 462 0; 
 463 2; 464 1; 465 4; 466 2; 467 2; 
 468 1; 469 2; 470 1; 471 0; 472 0; 
 473 0; 474 0; 475 2; 476 1; 477 1; 
 478 1; 479 1; 480 0; 481 1; 482 0; 
 483 0; 484 0; 485 0; 486 0; 487 0; 
 488 0; 489 0; 490 0; 491 0; 492 0; 
 493 0; 494 0; 495 0; 496 0; 497 0; 
 498 0; 499 0; 500 0; 501 0; 502 0; 
 503 0; 504 0; 505 0; 506 0; 507 0; 
 508 0; 509 1; 510 0; 511 0; 512 0; 
 513 0; 514 0; 515 0; 516 0; 517 0; 
 518 0; 519 0; 520 0; 521 0; 522 0; 
 523 0; 524 0; 525 1; 526 0; 527 0; 
 528 0; 529 1; 530 0; 531 1; 532 0; 
 533 0; 534 0; 535 0; 536 0; 537 0; 
 538 0; 539 1; 540 1; 541 1; 542 1; 
 543 0; 544 0; 545 0; 546 0; 547 0; 
 548 0; 549 0; 550 0; 551 0; 552 0; 
 553 0; 554 0; 555 0; 556 0; 558 0; 
 559 3; 560 2; 561 1; 562 1; 563 0; 
 564 0; 565 0; 566 0; 567 0; 568 0; 
 569 0; 570 0; 571 0; 572 0; 573 0; 
 574 0; 575 0; 576 0; 577 0; 578 0; 
 579 0; 580 0; 582 0; 583 3; 584 2; 
 585 1; 586 1; 587 0; 588 0; 589 0; 
 590 0; 591 0; 592 0; 593 0; 594 0; 
 595 0; 596 0; 597 0; 598 0; 599 0; 
 600 0; 

Name: M000000_A346004-101-xxx_NA_1136616,25_PRED_MDN35_FAME_Unknown#sst-cgl-130
Synon: MST N: Unknown#sst-cgl-130
Synon: RI: 1136616,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A346004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A346004-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fec4f3eb-0cb7-4082-bea3-c3c5b12b61f2.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2922
Num Peaks: 38
 76 41; 77 43; 96 54; 103 116; 120 21; 
 125 29; 129 130; 143 40; 154 18; 159 22; 
 160 22; 168 21; 174 15; 177 74; 191 128; 
 204 1000; 205 203; 206 104; 217 174; 219 67; 
 237 41; 243 56; 244 29; 254 29; 265 56; 
 271 60; 283 74; 285 55; 291 17; 327 39; 
 361 212; 362 50; 363 36; 388 21; 415 46; 
 435 15; 462 16; 477 18; 

Name: M000000_A347001-101-xxx_NA_1138072,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1138072,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A347001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A347001-101-xxx_
Synon: MST SEL MASS: 259|217|204|349|475
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/70d2d289-b58a-4427-9428-03ea0871ee24.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2924
Num Peaks: 44
 103 225; 115 57; 116 34; 117 68; 129 168; 
 131 34; 133 68; 135 80; 143 34; 160 102; 
 169 91; 189 91; 191 259; 192 34; 193 134; 
 204 670; 205 168; 207 214; 208 34; 215 23; 
 217 1000; 218 203; 219 91; 221 57; 230 46; 
 231 57; 243 91; 259 407; 260 91; 261 34; 
 271 46; 281 34; 282 34; 305 57; 307 34; 
 343 46; 349 91; 350 23; 361 34; 363 46; 
 401 34; 475 23; 480 23; 481 23; 

Name: M000314_A347002-101-xxx_NA_1172081,12_TRUE_MDN35_FAME_Purine, 6-benzylamino-, 9-beta-D-glucopyranosyl- (4TMS)
Synon: MST N: Purine, 6-benzylamino-, 9-beta-D-glucopyranosyl- (4TMS)
Synon: RI: 1172081,12
Synon: RI MDN35 FAME: TRUE
Synon: MST: A347002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A347002-101-xxx_
Synon: MST SEL MASS: 298|257|360|450|225
Synon: METB: M000314_NA_preferred
Synon: METB N: 6-Benzylaminopurine (9-beta-D-glucoside)
Synon: METB N: 6-Benzylaminopurine 9-(beta-D-glucoside
Synon: METB N: 6-Benzylaminopurine 9-(beta-D-glucoside)
Synon: METB N: Adenine, N-benzyl-, 9-beta-D-glucopyranosyl-
Synon: METB N: Benzylaminopurine-9-(beta-D-glucoside), N(6)-
Synon: METB N: N6- Benzyladenine 9- glucoside
Synon: METB N: N6-Benzyladenine 9-glucoside
Synon: METB N: N-Benzyladenine 9-glucoside
Synon: METB N: Purine, 6-benzylamino-, 9-beta-D-glucopyranosyl-
Synon: METB CAS: 4294-17-1
Synon: METB MAPMAN: 6-Benzylaminopurine-9-(beta-glucoside)
Synon: METB InChI: InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-12-16(20-8-21-17(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18-/m1/s1
Synon: METB InChIKey: KRUUBWXADMDQSI-BWOYXGKQSA-N
Synon: METB CLASS: Purine (Glucoside)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/30ef8fc8-2473-45c9-b3b7-e5f0c1cb3767.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C30H53N5O5Si4
MW: 676,115
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2925
Num Peaks: 296
 70 15; 71 14; 76 25; 77 47; 78 19; 
 79 80; 80 9; 81 50; 82 7; 83 16; 
 84 11; 85 24; 86 8; 87 19; 88 8; 
 89 100; 91 643; 92 63; 93 30; 94 18; 
 95 8; 97 11; 98 7; 99 29; 100 9; 
 101 68; 102 18; 103 311; 104 41; 105 28; 
 106 348; 107 33; 108 7; 109 20; 110 5; 
 111 22; 112 8; 113 30; 114 8; 115 32; 
 116 38; 117 175; 118 22; 119 53; 120 76; 
 121 29; 122 4; 123 4; 125 8; 126 5; 
 127 22; 128 11; 129 305; 130 37; 131 114; 
 132 19; 133 163; 134 29; 135 25; 136 5; 
 137 5; 138 5; 139 11; 140 4; 141 14; 
 142 25; 143 71; 144 16; 145 25; 150 13; 
 151 10; 152 5; 153 16; 154 8; 155 37; 
 156 10; 157 40; 158 9; 159 12; 160 5; 
 161 9; 162 5; 163 16; 164 12; 165 12; 
 166 5; 167 6; 168 4; 169 145; 170 30; 
 171 15; 172 4; 173 8; 174 6; 175 10; 
 176 4; 177 12; 178 5; 179 5; 180 5; 
 181 8; 182 6; 183 13; 184 4; 185 5; 
 187 4; 189 57; 190 14; 191 112; 192 43; 
 193 26; 194 7; 195 5; 196 4; 197 12; 
 198 10; 199 6; 201 9; 202 12; 203 28; 
 204 151; 205 53; 207 65; 208 10; 209 12; 
 210 3; 211 3; 215 13; 217 1000; 218 238; 
 219 102; 220 22; 221 29; 222 12; 224 204; 
 225 369; 226 109; 227 18; 228 5; 229 20; 
 230 14; 231 41; 232 136; 233 37; 234 20; 
 235 8; 236 4; 237 3; 238 6; 239 9; 
 240 3; 241 9; 242 16; 243 86; 244 25; 
 245 26; 246 8; 247 5; 248 3; 250 4; 
 251 2; 252 3; 253 5; 254 137; 255 35; 
 257 327; 258 69; 259 33; 260 7; 262 6; 
 263 3; 264 4; 265 5; 266 4; 267 3; 
 268 2; 269 3; 270 76; 271 179; 272 43; 
 273 19; 274 4; 275 2; 277 2; 278 3; 
 279 2; 281 17; 282 8; 283 5; 284 2; 
 291 6; 292 4; 293 2; 294 2; 296 55; 
 297 105; 298 243; 299 57; 300 15; 301 3; 
 303 3; 304 3; 305 45; 306 13; 307 7; 
 308 2; 310 2; 311 2; 312 2; 317 8; 
 318 8; 319 15; 320 5; 321 3; 322 2; 
 323 2; 324 11; 325 3; 326 7; 327 3; 
 328 2; 329 1; 331 26; 332 50; 333 16; 
 334 7; 335 2; 336 2; 338 17; 339 22; 
 340 47; 341 10; 342 2; 343 2; 345 15; 
 346 5; 347 5; 348 2; 352 9; 353 5; 
 354 2; 355 6; 356 4; 357 2; 358 1; 
 360 248; 361 128; 362 54; 363 16; 364 7; 
 365 2; 366 6; 367 3; 368 8; 369 2; 
 370 2; 372 1; 378 1; 380 2; 392 4; 
 393 2; 405 2; 406 2; 412 9; 413 3; 
 414 4; 426 1; 435 1; 438 2; 440 2; 
 441 1; 442 1; 450 187; 451 78; 452 37; 
 453 12; 454 7; 455 2; 456 2; 457 1; 
 458 1; 480 1; 482 6; 483 2; 495 3; 
 496 3; 497 2; 512 2; 513 1; 570 5; 
 571 3; 572 8; 573 4; 574 2; 586 1; 
 587 1; 

Name: M000000_A348001-101-xxx_NA_1139859_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1139859
Synon: RI MDN35 FAME: PRED
Synon: MST: A348001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A348001-101-xxx_
Synon: MST SEL MASS: 217|204|313|429|400
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/165744ae-d650-4d22-a4e9-a35640c5d306.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2926
Num Peaks: 118
 70 87; 71 387; 76 49; 77 42; 79 53; 
 80 16; 81 276; 82 87; 83 581; 84 61; 
 85 216; 86 23; 87 21; 89 24; 91 131; 
 92 16; 93 44; 94 13; 95 216; 96 57; 
 97 497; 98 65; 99 66; 101 69; 103 413; 
 104 39; 105 30; 107 25; 109 105; 110 24; 
 111 228; 112 25; 113 30; 115 68; 116 44; 
 117 120; 118 14; 119 20; 121 27; 123 46; 
 124 11; 125 82; 126 10; 127 17; 129 706; 
 130 102; 131 84; 132 20; 133 150; 134 23; 
 135 31; 137 25; 139 27; 141 10; 142 13; 
 143 115; 144 17; 145 80; 150 21; 151 20; 
 153 17; 155 23; 157 23; 159 10; 161 19; 
 163 14; 165 10; 167 10; 169 14; 171 28; 
 177 12; 185 39; 191 232; 192 43; 199 14; 
 201 16; 203 18; 204 477; 205 95; 206 40; 
 213 14; 215 10; 217 845; 218 180; 219 79; 
 220 13; 227 14; 231 33; 233 14; 243 11; 
 246 13; 259 23; 260 13; 273 38; 287 14; 
 297 29; 311 41; 312 26; 313 1000; 314 283; 
 315 82; 316 16; 328 23; 329 19; 343 15; 
 357 23; 385 61; 386 25; 399 23; 400 417; 
 401 166; 402 59; 413 37; 414 16; 428 10; 
 429 227; 430 87; 431 33; 

Name: M000000_A348002-101-xxx_NA_1140623_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1140623
Synon: RI MDN35 FAME: PRED
Synon: MST: A348002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A348002-101-xxx_
Synon: MST SEL MASS: 379|407|422|353|95
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/a0f7f9ca-6307-46d6-a001-c0ce5ddc5e78.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2927
Num Peaks: 92
 76 55; 77 113; 79 400; 81 708; 83 310; 
 84 78; 91 481; 93 878; 94 123; 95 1000; 
 96 154; 97 236; 101 73; 103 95; 105 656; 
 107 887; 108 198; 109 712; 110 76; 117 235; 
 119 600; 120 181; 121 661; 122 307; 123 431; 
 124 92; 129 404; 130 77; 131 277; 134 404; 
 135 681; 136 122; 137 149; 143 232; 144 117; 
 150 68; 151 75; 157 199; 159 488; 160 126; 
 161 447; 162 97; 163 261; 171 103; 173 362; 
 174 122; 175 459; 185 108; 186 30; 187 283; 
 189 214; 199 78; 201 305; 202 209; 203 311; 
 204 164; 213 88; 215 161; 216 174; 217 213; 
 218 114; 219 75; 227 87; 229 185; 230 44; 
 231 57; 241 126; 242 41; 243 71; 245 91; 
 255 93; 257 83; 258 29; 269 86; 270 38; 
 271 46; 285 61; 286 28; 292 39; 297 83; 
 300 73; 353 194; 379 583; 380 173; 381 32; 
 407 420; 408 133; 409 27; 422 403; 423 121; 
 424 19; 497 31; 

Name: M000000_A348003-101-xxx_NA_1141218_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1141218
Synon: RI MDN35 FAME: PRED
Synon: MST: A348003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A348003-101-xxx_
Synon: MST SEL MASS: 361|321|450|217|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/66cb2ce2-e983-4b76-ac27-b4d6ec69c676.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2928
Num Peaks: 41
 77 161; 79 281; 103 518; 117 241; 129 518; 
 130 120; 131 161; 133 241; 157 120; 160 120; 
 169 402; 189 161; 190 120; 191 241; 193 161; 
 204 161; 205 120; 207 402; 217 960; 218 241; 
 219 120; 221 201; 229 80; 232 120; 234 80; 
 243 281; 248 80; 271 241; 281 120; 319 80; 
 321 1000; 322 241; 323 80; 331 80; 341 80; 
 355 80; 361 679; 362 201; 363 80; 450 281; 
 451 120; 

Name: M000196_A348004-101-xxx_NA_1143409_PRED_MDN35_FAME_Phyllodihydroquinone (2TMS)
Synon: MST N: Phyllodihydroquinone (2TMS)
Synon: RI: 1143409
Synon: RI MDN35 FAME: PRED
Synon: MST: A348004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A348004-101-xxx_
Synon: MST SEL MASS: 596|591|331|356|371
Synon: METB: M000196_(2E,7R,11R)-_preferred
Synon: METB N: (2-Methyl-3-phytyl-1,4-naphthoquinone
Synon: METB N: 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione
Synon: METB N: 2-Methyl-3-phytyl-1,4-naphthoquinone
Synon: METB N: Phyllodihydroquinone
Synon: METB N: Phyllohydroquinone
Synon: METB N: phylloquinone
Synon: METB N: Phylloquinone
Synon: METB N: Phytonadione
Synon: METB N: Vitamin K1
Synon: METB N: Vitamin- K1
Synon: METB CAS: 84-80-0
Synon: METB KEGG: C02059
Synon: METB MAPMAN: Vitamin K1
Synon: METB InChI: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
Synon: METB InChIKey: MBWXNTAXLNYFJB-NKFFZRIASA-N
Synon: METB CLASS: Terpenoid (Quinone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6bc575ee-1453-47eb-854a-95862fc6d68c.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C37H64O2Si2
MW: 597,075
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2929
Num Peaks: 215
 70 97; 71 1000; 72 120; 76 46; 77 61; 
 79 58; 80 10; 81 306; 82 28; 83 167; 
 84 20; 85 198; 86 20; 87 10; 89 11; 
 91 26; 93 33; 95 133; 96 12; 97 101; 
 98 12; 99 40; 103 30; 105 13; 107 12; 
 109 61; 111 37; 113 13; 115 33; 117 60; 
 119 10; 121 12; 123 19; 125 11; 126 9; 
 127 12; 128 22; 129 14; 131 6; 133 22; 
 135 10; 139 20; 141 70; 142 12; 143 12; 
 151 12; 152 31; 153 22; 155 19; 163 8; 
 165 65; 166 21; 167 19; 169 17; 171 8; 
 178 27; 179 39; 180 7; 181 38; 182 10; 
 183 18; 185 19; 189 7; 191 29; 192 10; 
 193 54; 194 12; 195 30; 197 11; 199 20; 
 200 8; 201 19; 202 9; 203 10; 205 20; 
 206 9; 207 65; 208 17; 209 38; 211 21; 
 213 52; 214 17; 215 57; 216 13; 217 17; 
 219 8; 221 19; 222 8; 223 21; 226 8; 
 227 65; 228 20; 229 47; 230 19; 231 12; 
 235 12; 237 36; 238 11; 239 22; 240 11; 
 241 87; 242 28; 243 72; 244 19; 245 17; 
 246 9; 249 10; 250 20; 251 39; 252 11; 
 253 50; 254 19; 255 35; 256 28; 257 106; 
 258 45; 259 43; 260 8; 264 20; 265 38; 
 266 36; 267 76; 268 31; 269 35; 270 15; 
 271 55; 272 52; 273 29; 274 10; 279 17; 
 280 43; 281 161; 282 56; 283 52; 284 17; 
 285 27; 286 61; 287 64; 288 58; 289 20; 
 291 11; 293 14; 294 17; 295 53; 296 24; 
 297 79; 298 23; 299 37; 300 86; 301 71; 
 302 174; 303 119; 304 48; 305 25; 306 8; 
 309 6; 311 7; 312 9; 313 18; 314 32; 
 315 172; 316 273; 317 148; 318 200; 319 76; 
 320 27; 321 9; 325 9; 326 10; 327 7; 
 328 10; 329 25; 330 103; 331 372; 332 146; 
 333 50; 334 9; 339 11; 340 11; 341 100; 
 342 68; 343 40; 344 21; 345 7; 354 21; 
 355 74; 356 174; 357 76; 358 26; 368 10; 
 369 28; 370 35; 371 43; 372 15; 383 9; 
 384 10; 385 19; 386 10; 398 6; 412 7; 
 440 7; 454 11; 455 6; 468 9; 523 6; 
 524 8; 581 8; 582 8; 594 48; 595 224; 
 596 978; 597 964; 598 439; 599 157; 600 44; 

Name: M001163_A348005-101-xxx_NA_1153257,88_TRUE_MDN35_FAME_Lysine, N6-biotinyl- (5TMS)
Synon: MST N: Lysine, N6-biotinyl- (5TMS)
Synon: RI: 1153257,88
Synon: RI MDN35 FAME: TRUE
Synon: MST: A348005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A348005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001163_NA_correct
Synon: METB N: Lysine, N6-biotinyl-
Synon: METB KEGG: C05552
Synon: METB InChI: InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11?,12?,14?/m0/s1
Synon: METB InChIKey: BAQMYDQNMFBZNA-ZZIMEFBRSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1e5b43bb-ac9c-4072-bd29-ff042fd2536b.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C31H68N4O4SSi5
MW: 733,391
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2930
Num Peaks: 505
 70 159; 72 252; 76 116; 77 171; 78 24; 
 79 115; 80 83; 81 114; 82 409; 83 85; 
 84 1000; 85 246; 86 157; 87 100; 88 43; 
 89 27; 90 87; 91 120; 92 32; 93 62; 
 94 140; 95 93; 96 122; 97 249; 98 216; 
 99 155; 100 938; 101 169; 102 231; 103 118; 
 104 37; 105 56; 106 34; 107 30; 108 59; 
 109 37; 110 226; 111 82; 112 355; 113 277; 
 114 136; 115 157; 116 146; 117 109; 118 44; 
 119 57; 120 37; 121 25; 122 44; 123 99; 
 124 84; 125 52; 126 133; 127 338; 128 410; 
 129 127; 130 201; 131 181; 132 169; 133 238; 
 134 70; 135 39; 136 37; 137 30; 138 81; 
 139 50; 140 100; 141 67; 142 125; 143 48; 
 144 60; 145 239; 146 83; 150 194; 151 57; 
 152 53; 153 332; 154 318; 155 221; 156 873; 
 157 189; 158 217; 159 90; 160 42; 161 23; 
 162 17; 163 30; 164 60; 165 23; 166 73; 
 167 71; 168 175; 169 171; 170 97; 171 53; 
 172 193; 173 198; 174 88; 175 30; 176 18; 
 177 14; 178 11; 179 13; 180 18; 181 21; 
 182 53; 183 47; 184 651; 185 114; 186 132; 
 187 71; 188 87; 189 98; 190 328; 191 106; 
 192 50; 193 20; 194 12; 195 19; 196 34; 
 197 26; 198 113; 199 47; 200 71; 201 48; 
 202 45; 203 37; 204 46; 205 79; 206 56; 
 207 41; 208 13; 209 20; 210 13; 211 19; 
 212 32; 213 188; 214 66; 215 36; 216 22; 
 217 11; 218 113; 219 31; 220 21; 221 25; 
 222 70; 223 36; 224 18; 225 19; 226 26; 
 227 130; 228 206; 229 114; 230 63; 231 23; 
 232 15; 233 6; 234 5; 235 5; 236 6; 
 237 11; 238 7; 239 18; 240 78; 241 468; 
 242 212; 243 91; 244 43; 245 21; 246 22; 
 247 13; 248 8; 249 7; 250 7; 251 5; 
 252 3; 253 9; 254 16; 255 59; 256 60; 
 257 31; 258 32; 259 12; 260 11; 261 16; 
 262 9; 263 11; 264 19; 265 11; 266 4; 
 267 6; 268 7; 269 20; 270 17; 271 14; 
 272 26; 273 19; 274 18; 275 7; 276 17; 
 277 8; 278 6; 279 8; 280 9; 281 23; 
 282 19; 283 30; 284 13; 285 13; 286 7; 
 287 12; 288 11; 289 5; 290 5; 291 6; 
 292 7; 293 9; 294 7; 295 14; 296 16; 
 297 15; 298 15; 299 15; 300 8; 301 24; 
 302 12; 303 7; 304 6; 305 3; 306 4; 
 307 6; 308 11; 309 6; 310 5; 311 4; 
 312 4; 313 8; 314 7; 315 8; 316 4; 
 317 2; 318 1; 319 1; 320 2; 321 5; 
 322 17; 323 10; 324 6; 325 5; 326 3; 
 327 5; 328 3; 329 30; 330 15; 331 7; 
 332 2; 333 2; 334 2; 335 2; 336 10; 
 337 8; 338 5; 339 2; 340 2; 341 2; 
 342 2; 343 10; 344 5; 345 3; 346 2; 
 347 1; 348 1; 349 1; 350 1; 351 1; 
 352 3; 353 3; 354 21; 355 10; 356 6; 
 357 3; 358 2; 359 1; 360 1; 361 1; 
 362 1; 363 1; 364 4; 365 6; 366 3; 
 367 1; 368 6; 369 5; 370 29; 371 29; 
 372 11; 373 7; 374 2; 375 2; 376 1; 
 377 1; 378 3; 379 3; 380 4; 381 3; 
 382 2; 383 1; 384 3; 385 3; 386 2; 
 387 1; 388 1; 389 2; 390 1; 392 2; 
 393 1; 394 4; 395 4; 396 5; 397 4; 
 398 6; 399 3; 400 2; 401 2; 403 1; 
 404 18; 405 8; 406 4; 407 2; 408 1; 
 409 2; 410 9; 411 6; 412 16; 413 9; 
 414 6; 415 4; 416 1; 417 7; 418 4; 
 419 1; 420 1; 422 1; 423 3; 424 14; 
 425 89; 426 739; 427 354; 428 172; 429 57; 
 430 18; 431 7; 432 2; 433 1; 434 1; 
 435 1; 436 1; 437 1; 438 1; 439 0; 
 440 2; 441 1; 442 8; 443 5; 444 9; 
 445 14; 446 8; 447 3; 448 1; 449 1; 
 450 1; 451 1; 452 1; 453 4; 454 14; 
 455 13; 456 7; 457 4; 458 3; 459 2; 
 460 9; 461 4; 462 3; 463 2; 464 1; 
 465 1; 466 1; 467 1; 468 5; 469 4; 
 470 3; 471 6; 472 6; 473 4; 474 2; 
 475 2; 476 1; 478 1; 479 2; 480 1; 
 481 1; 482 1; 483 1; 484 1; 485 1; 
 486 4; 487 3; 488 2; 489 2; 490 2; 
 491 2; 492 1; 493 1; 494 1; 495 1; 
 498 3; 499 2; 500 6; 501 5; 502 3; 
 503 2; 504 1; 505 2; 506 1; 507 1; 
 508 0; 509 0; 510 1; 511 1; 512 1; 
 513 2; 514 9; 515 5; 516 3; 517 1; 
 518 1; 520 0; 521 1; 522 1; 523 6; 
 524 44; 525 205; 526 155; 527 90; 528 53; 
 529 29; 530 15; 531 6; 532 2; 533 1; 
 534 1; 535 1; 536 1; 537 2; 538 1; 
 539 1; 540 1; 541 1; 542 1; 543 2; 
 544 2; 545 0; 546 0; 548 0; 549 0; 
 550 0; 552 1; 553 2; 554 2; 556 1; 
 561 0; 562 1; 563 0; 565 0; 566 0; 
 568 0; 569 1; 570 1; 571 1; 573 1; 
 574 1; 575 1; 577 1; 578 1; 579 1; 
 580 1; 581 1; 582 1; 583 1; 585 1; 
 586 1; 587 1; 588 0; 589 0; 590 0; 
 591 1; 592 0; 593 1; 594 1; 595 1; 
 596 5; 597 5; 598 5; 599 6; 600 5; 

Name: M000000_A349001-101-xxx_NA_1142404,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1142404,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A349001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A349001-101-xxx_
Synon: MST SEL MASS: 257|129|145|313|273
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cf489f47-0a76-4fcb-a4d5-8d890187e970.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2931
Num Peaks: 97
 70 91; 79 178; 81 140; 83 161; 84 65; 
 86 13; 91 46; 95 218; 97 78; 98 102; 
 101 73; 102 37; 103 384; 104 43; 105 29; 
 106 32; 107 32; 109 166; 115 53; 116 33; 
 117 134; 123 24; 126 11; 128 40; 129 1000; 
 130 134; 131 182; 134 19; 135 65; 139 14; 
 142 21; 143 30; 145 725; 146 105; 157 35; 
 159 14; 167 18; 168 33; 173 45; 174 16; 
 178 24; 182 29; 183 193; 184 11; 189 59; 
 193 53; 194 43; 201 43; 208 10; 219 46; 
 220 30; 224 38; 227 8; 237 21; 239 25; 
 243 8; 255 14; 257 307; 258 56; 259 30; 
 273 91; 274 25; 275 24; 277 14; 295 22; 
 296 16; 297 14; 300 11; 311 21; 312 21; 
 313 159; 314 25; 315 37; 327 40; 328 22; 
 329 48; 347 10; 348 10; 371 29; 384 18; 
 385 51; 390 8; 409 27; 424 18; 428 10; 
 433 45; 434 49; 469 18; 474 19; 538 11; 
 551 29; 556 10; 569 27; 572 24; 578 29; 
 579 16; 586 13; 

Name: M000000_A349002-101-xxx_NA_1143575,62_PRED_MDN35_FAME_Unknown#sst-cgl-131
Synon: MST N: Unknown#sst-cgl-131
Synon: RI: 1143575,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A349002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A349002-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fa32daf8-f06d-4d2e-9812-417e518c1802.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2932
Num Peaks: 202
 70 7; 72 11; 79 9; 81 26; 83 7; 
 84 7; 87 8; 88 10; 90 4; 91 8; 
 92 3; 94 4; 96 12; 99 10; 100 4; 
 103 160; 104 24; 107 4; 108 3; 109 10; 
 110 4; 112 4; 116 14; 119 13; 126 27; 
 127 14; 128 6; 129 135; 130 26; 133 21; 
 135 9; 139 7; 140 9; 143 43; 144 9; 
 145 14; 150 9; 155 15; 158 8; 159 8; 
 160 3; 162 3; 163 6; 165 6; 166 5; 
 167 9; 168 4; 169 125; 171 21; 172 3; 
 173 11; 179 4; 181 9; 182 4; 183 16; 
 184 6; 186 3; 191 60; 192 17; 193 27; 
 199 6; 201 8; 202 5; 203 17; 204 26; 
 205 29; 206 9; 207 66; 210 8; 211 11; 
 212 3; 215 36; 216 7; 217 1000; 218 177; 
 221 36; 223 10; 224 4; 227 11; 228 3; 
 230 82; 232 18; 233 17; 234 4; 236 4; 
 239 6; 240 3; 241 14; 244 23; 245 19; 
 246 9; 256 126; 257 42; 258 9; 264 3; 
 269 12; 271 60; 273 13; 278 4; 280 2; 
 289 13; 290 4; 291 17; 294 4; 296 4; 
 304 2; 305 33; 306 11; 307 6; 308 4; 
 309 7; 310 4; 311 4; 314 5; 315 5; 
 321 8; 323 4; 329 10; 331 26; 332 6; 
 334 3; 335 3; 338 3; 340 2; 341 18; 
 342 9; 343 18; 344 6; 346 3; 347 3; 
 348 2; 351 2; 357 6; 359 8; 360 4; 
 361 429; 362 126; 363 46; 364 13; 365 6; 
 366 2; 367 2; 369 3; 371 3; 373 4; 
 376 2; 378 2; 383 2; 384 3; 392 2; 
 398 2; 400 2; 401 9; 402 6; 407 2; 
 413 11; 414 6; 415 6; 419 3; 423 1; 
 427 1; 428 2; 429 4; 432 2; 433 4; 
 437 87; 438 32; 440 6; 442 2; 445 2; 
 447 3; 450 5; 451 30; 452 13; 458 2; 
 461 5; 463 2; 464 2; 467 2; 469 2; 
 471 2; 480 2; 486 1; 489 6; 497 2; 
 502 2; 503 4; 505 2; 507 2; 511 2; 
 514 2; 515 1; 520 1; 522 2; 526 1; 
 534 2; 538 2; 547 2; 551 2; 558 1; 
 561 1; 563 3; 

Name: M000000_A350001-101-xxx_NA_1144076_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1144076
Synon: RI MDN35 FAME: PRED
Synon: MST: A350001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A350001-101-xxx_
Synon: MST SEL MASS: 204|217|361|169|451
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fb548541-4576-46f3-8b8f-bba6c27f05de.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2933
Num Peaks: 122
 100 66; 102 145; 103 844; 104 115; 109 65; 
 116 27; 117 303; 126 61; 133 209; 142 47; 
 153 63; 155 114; 156 55; 157 167; 160 282; 
 161 112; 163 49; 169 470; 170 70; 171 53; 
 172 68; 173 79; 175 50; 177 97; 186 44; 
 191 430; 192 84; 193 253; 194 64; 196 70; 
 199 52; 201 50; 205 351; 206 249; 207 373; 
 208 145; 209 99; 215 69; 216 45; 217 1000; 
 219 151; 220 51; 235 41; 237 52; 243 218; 
 244 63; 245 40; 255 47; 259 53; 260 35; 
 262 39; 267 55; 271 245; 272 71; 273 84; 
 281 139; 283 90; 285 43; 289 54; 290 30; 
 291 44; 302 55; 319 44; 321 47; 331 74; 
 332 66; 338 40; 341 63; 342 44; 344 41; 
 348 20; 352 25; 360 47; 361 843; 362 322; 
 363 151; 364 72; 367 38; 385 32; 392 26; 
 393 23; 394 25; 395 30; 404 24; 412 31; 
 414 36; 417 43; 432 25; 434 27; 440 29; 
 442 36; 444 22; 446 30; 448 26; 449 18; 
 450 39; 451 110; 452 57; 453 23; 469 20; 
 471 15; 476 43; 490 61; 491 48; 495 29; 
 500 17; 510 38; 519 13; 520 13; 522 39; 
 527 51; 530 27; 531 32; 534 29; 536 26; 
 537 43; 538 20; 540 41; 541 42; 558 15; 
 562 20; 590 18; 

Name: M000000_A350002-101-xxx_NA_1145358,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1145358,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A350002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A350002-101-xxx_
Synon: MST SEL MASS: 204|217|379|129|91
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0d2a8af7-acd4-4dbb-98c0-4b4232692211.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2934
Num Peaks: 40
 79 127; 80 24; 81 47; 91 57; 92 7; 
 93 58; 94 11; 95 34; 101 47; 103 194; 
 105 28; 108 30; 116 11; 117 57; 119 15; 
 121 26; 129 575; 130 73; 131 92; 132 9; 
 133 92; 134 11; 143 35; 169 57; 171 13; 
 175 18; 189 69; 190 16; 191 59; 204 1000; 
 205 193; 206 82; 217 225; 218 71; 219 24; 
 232 8; 378 13; 379 136; 380 62; 381 16; 

Name: M000569_A350003-101-xxx_NA_1145470,38_PRED_MDN35_FAME_Pentatriacontane, n-
Synon: MST N: Pentatriacontane, n-
Synon: RI: 1145470,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A350003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A350003-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|492
Synon: METB: M000569_n-_preferred
Synon: METB N: Pentatriacontane
Synon: METB N: Pentatriacontane, n-
Synon: METB CAS: 630-07-9
Synon: METB InChI: InChI=1S/C35H72/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3
Synon: METB InChIKey: VHQQPFLOGSTQPC-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3f8b5609-5e0e-415b-ae6b-dd8ca349579e.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C35H72
MW: 492,947
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2935
Num Peaks: 72
 70 123; 71 1000; 81 26; 82 59; 83 210; 
 84 71; 85 677; 86 42; 95 19; 96 45; 
 97 208; 98 55; 99 290; 100 20; 110 26; 
 111 118; 112 49; 113 199; 114 17; 124 19; 
 125 68; 126 34; 127 142; 128 16; 138 15; 
 139 32; 140 31; 141 111; 142 11; 152 11; 
 153 22; 154 27; 155 90; 156 9; 166 9; 
 167 12; 168 22; 169 70; 170 6; 180 5; 
 181 11; 182 19; 183 55; 184 6; 195 7; 
 196 16; 197 49; 198 6; 210 15; 211 39; 
 212 5; 225 32; 226 5; 238 10; 239 27; 
 240 4; 253 37; 267 26; 308 5; 309 12; 
 323 11; 337 10; 350 4; 351 10; 365 7; 
 379 7; 393 6; 406 4; 407 6; 421 6; 
 435 5; 492 5; 

Name: M000000_A350004-101-xxx_NA_1144497,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1144497,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A350004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A350004-101-xxx_
Synon: MST SEL MASS: 202|482|467|132|377
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/72b56245-0f0d-444a-8d46-cc1e120f7f6d.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2936
Num Peaks: 78
 76 12; 79 46; 81 80; 82 12; 83 20; 
 91 39; 92 11; 93 46; 95 102; 105 64; 
 106 28; 107 65; 108 12; 109 49; 117 104; 
 118 18; 119 82; 120 25; 121 64; 122 15; 
 123 27; 129 71; 130 10; 132 549; 133 100; 
 134 24; 135 45; 136 14; 141 12; 143 53; 
 144 15; 145 84; 155 14; 157 45; 158 13; 
 159 42; 160 17; 161 27; 169 10; 171 28; 
 173 48; 174 13; 175 43; 176 11; 177 22; 
 183 12; 185 17; 187 70; 188 24; 189 96; 
 190 68; 199 16; 202 1000; 203 170; 204 17; 
 211 20; 213 19; 215 23; 216 7; 225 9; 
 227 15; 229 13; 241 19; 243 6; 253 14; 
 255 21; 256 16; 277 8; 278 8; 279 25; 
 349 7; 377 23; 392 14; 467 26; 468 8; 
 482 41; 483 14; 484 8; 

Name: M000196_A350005-101-xxx_NA_1204236,5_TRUE_MDN35_FAME_Phylloquinone (2TMS)
Synon: MST N: Phylloquinone (2TMS)
Synon: RI: 1204236,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A350005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A350005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M000196_(2E,7R,11R)-_correct
Synon: METB N: (2-Methyl-3-phytyl-1,4-naphthoquinone
Synon: METB N: 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione
Synon: METB N: 2-Methyl-3-phytyl-1,4-naphthoquinone
Synon: METB N: Phyllodihydroquinone
Synon: METB N: Phyllohydroquinone
Synon: METB N: phylloquinone
Synon: METB N: Phylloquinone
Synon: METB N: Phytonadione
Synon: METB N: Vitamin K1
Synon: METB N: Vitamin- K1
Synon: METB CAS: 84-80-0
Synon: METB KEGG: C02059
Synon: METB MAPMAN: Vitamin K1
Synon: METB InChI: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
Synon: METB InChIKey: MBWXNTAXLNYFJB-NKFFZRIASA-N
Synon: METB CLASS: Terpenoid (Quinone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/33e9f0c0-9cd6-4fdb-93a7-180e98fc5576.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C37H62O2Si2
MW: 595,059
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2937
Num Peaks: 94
 70 42; 71 431; 72 45; 77 47; 78 25; 
 81 198; 82 27; 83 86; 85 136; 91 42; 
 93 102; 95 63; 97 40; 105 27; 107 47; 
 109 28; 111 22; 117 1000; 118 112; 119 36; 
 121 20; 122 10; 150 12; 152 25; 165 33; 
 179 17; 186 9; 195 10; 201 9; 207 83; 
 208 27; 215 27; 218 13; 223 10; 227 25; 
 229 27; 230 23; 231 17; 235 22; 242 10; 
 251 27; 265 20; 266 18; 267 35; 268 74; 
 273 21; 280 22; 281 61; 282 29; 283 22; 
 288 24; 292 23; 293 47; 295 41; 296 15; 
 297 11; 298 11; 300 22; 301 25; 302 34; 
 303 36; 305 71; 306 31; 307 47; 309 38; 
 316 62; 318 57; 324 18; 330 24; 331 109; 
 332 43; 335 11; 338 21; 341 40; 342 38; 
 343 13; 353 16; 354 44; 355 47; 356 33; 
 367 33; 368 148; 369 172; 370 73; 371 27; 
 383 235; 384 97; 385 36; 386 15; 580 22; 
 593 52; 594 195; 595 185; 596 89; 

Name: M000000_A351001-101-xxx_NA_1148934,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1148934,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A351001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A351001-101-xxx_
Synon: MST SEL MASS: 204|217|361|169|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2d55f0ef-0bb8-44a9-9dcd-58d619bd964e.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2938
Num Peaks: 375
 72 18; 76 67; 77 65; 78 114; 81 56; 
 82 74; 83 56; 84 11; 85 47; 87 36; 
 88 13; 89 92; 90 22; 91 38; 93 18; 
 94 45; 96 11; 97 49; 98 9; 100 42; 
 101 45; 102 36; 103 362; 104 51; 105 18; 
 106 22; 110 13; 111 49; 112 18; 113 62; 
 114 33; 116 31; 117 143; 118 42; 119 22; 
 120 18; 123 18; 124 16; 128 45; 129 348; 
 130 87; 131 62; 132 62; 133 16; 134 11; 
 135 94; 139 25; 140 13; 141 45; 142 29; 
 143 94; 144 25; 145 33; 150 76; 154 11; 
 155 71; 156 31; 157 51; 158 25; 160 114; 
 161 47; 162 22; 163 29; 164 25; 167 11; 
 168 22; 169 221; 170 58; 171 36; 172 29; 
 173 13; 174 47; 176 45; 177 22; 178 11; 
 181 13; 182 36; 183 31; 186 27; 187 11; 
 188 36; 189 45; 190 27; 191 152; 193 56; 
 194 20; 196 9; 197 18; 198 29; 201 31; 
 202 27; 203 31; 204 1000; 205 234; 206 92; 
 208 16; 211 25; 214 29; 215 29; 216 25; 
 217 460; 218 116; 221 40; 222 20; 223 38; 
 226 20; 229 18; 230 18; 231 60; 232 20; 
 233 33; 234 56; 235 31; 241 45; 242 9; 
 243 69; 244 38; 245 60; 246 31; 247 40; 
 248 45; 249 65; 250 45; 251 38; 252 33; 
 253 16; 255 18; 256 9; 257 13; 258 16; 
 259 40; 260 16; 261 13; 262 9; 263 18; 
 264 31; 265 40; 266 16; 268 45; 269 45; 
 270 9; 271 114; 272 18; 273 22; 274 11; 
 275 16; 276 27; 277 13; 278 16; 279 11; 
 281 62; 282 58; 283 27; 285 47; 286 13; 
 289 31; 290 31; 292 13; 293 11; 295 13; 
 296 16; 299 25; 300 11; 301 27; 302 42; 
 303 27; 304 47; 305 25; 306 9; 307 13; 
 308 9; 310 9; 311 9; 313 22; 314 36; 
 316 18; 317 58; 318 33; 319 38; 320 31; 
 321 51; 324 31; 325 16; 326 18; 327 11; 
 329 9; 330 20; 331 29; 332 18; 333 27; 
 335 22; 336 22; 337 20; 339 9; 340 16; 
 341 38; 343 49; 344 18; 345 51; 346 33; 
 347 25; 348 16; 349 22; 350 13; 353 9; 
 354 27; 356 47; 357 27; 358 36; 360 38; 
 361 179; 362 112; 363 62; 364 36; 365 13; 
 366 9; 367 25; 368 22; 369 25; 370 9; 
 372 31; 374 25; 375 16; 376 40; 377 18; 
 378 13; 379 16; 383 22; 384 29; 385 25; 
 386 11; 387 25; 388 9; 389 27; 390 16; 
 391 25; 393 20; 394 16; 395 42; 396 27; 
 397 27; 399 25; 400 25; 403 36; 404 9; 
 406 11; 407 20; 408 9; 409 9; 411 22; 
 412 33; 413 25; 416 29; 418 20; 419 22; 
 420 9; 421 25; 422 18; 423 13; 424 20; 
 425 27; 426 25; 428 27; 429 25; 432 33; 
 434 18; 435 29; 437 33; 438 45; 439 20; 
 440 20; 441 13; 442 33; 443 25; 444 11; 
 445 11; 446 22; 447 22; 448 13; 449 22; 
 451 27; 453 27; 454 9; 455 13; 457 22; 
 459 25; 463 36; 464 16; 466 16; 467 33; 
 469 22; 470 31; 471 18; 472 13; 473 27; 
 474 11; 475 33; 476 25; 477 18; 478 9; 
 479 11; 480 13; 481 16; 482 29; 483 25; 
 484 20; 486 22; 487 31; 490 13; 491 9; 
 492 16; 493 25; 494 36; 495 38; 496 58; 
 497 25; 500 27; 501 25; 503 20; 504 13; 
 505 36; 506 29; 507 13; 508 11; 509 31; 
 510 36; 512 9; 514 31; 515 18; 516 20; 
 518 13; 519 11; 520 9; 521 16; 522 20; 
 523 25; 524 27; 525 27; 526 29; 527 16; 
 528 27; 529 16; 530 22; 531 11; 532 16; 
 533 29; 534 9; 535 29; 536 38; 537 9; 
 539 20; 540 9; 541 33; 542 9; 543 9; 
 544 25; 548 22; 549 42; 551 33; 552 13; 
 554 11; 556 16; 563 25; 564 9; 565 9; 
 566 20; 569 9; 572 11; 577 11; 579 16; 
 583 13; 584 20; 588 18; 594 9; 598 9; 

Name: M000000_A351002-101-xxx_NA_1148379,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1148379,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A351002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A351002-101-xxx_
Synon: MST SEL MASS: 379|407|422|576|95
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/fc59bd53-7c0b-4782-9461-8a99fafb8a53.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2939
Num Peaks: 83
 70 61; 77 226; 78 69; 79 653; 80 63; 
 81 861; 82 80; 83 355; 84 162; 91 762; 
 92 99; 93 847; 94 106; 95 1000; 96 120; 
 97 128; 101 76; 105 702; 106 125; 107 799; 
 108 156; 109 560; 110 31; 119 520; 120 140; 
 121 529; 122 218; 123 270; 124 47; 128 30; 
 131 153; 133 374; 134 217; 135 459; 136 86; 
 137 76; 142 22; 143 79; 145 247; 146 70; 
 150 35; 151 34; 157 96; 158 34; 159 238; 
 160 55; 161 216; 162 67; 163 114; 171 45; 
 172 15; 173 207; 174 60; 175 220; 176 50; 
 177 90; 187 118; 188 33; 189 79; 190 39; 
 199 38; 201 112; 202 85; 203 103; 213 32; 
 215 51; 216 72; 227 27; 229 40; 241 30; 
 297 58; 353 38; 379 139; 380 92; 381 18; 
 407 93; 408 71; 422 103; 423 86; 424 12; 
 573 4; 576 35; 578 6; 

Name: M000000_A352001-101-xxx_NA_1149586,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1149586,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A352001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A352001-101-xxx_
Synon: MST SEL MASS: 217|361|288|450|169
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/02021cc9-e7e6-4a3b-97f4-616706dfe633.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2940
Num Peaks: 64
 72 97; 81 97; 91 97; 102 32; 103 911; 
 109 73; 117 597; 118 32; 129 1000; 130 73; 
 131 218; 132 218; 133 298; 143 89; 145 137; 
 155 137; 157 129; 158 56; 169 694; 170 81; 
 171 48; 172 16; 187 315; 188 65; 189 73; 
 191 218; 192 16; 199 73; 212 16; 213 32; 
 215 218; 216 282; 217 806; 218 145; 219 40; 
 229 105; 230 24; 231 40; 232 56; 238 16; 
 241 89; 242 32; 243 339; 244 89; 245 65; 
 257 73; 271 250; 272 121; 273 48; 287 65; 
 288 524; 289 137; 290 56; 319 48; 331 65; 
 333 24; 361 613; 362 234; 363 97; 450 89; 
 451 65; 452 32; 538 8; 551 24; 

Name: M000000_A352002-101-xxx_NA_1150086,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1150086,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A352002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A352002-101-xxx_
Synon: MST SEL MASS: 204|361|217|569|451
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c7f8a0c6-817c-4202-a723-115ccc5e729f.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2941
Num Peaks: 127
 71 3; 81 10; 83 3; 85 4; 89 5; 
 101 8; 103 198; 104 18; 105 8; 109 6; 
 113 10; 115 6; 116 5; 117 52; 118 5; 
 119 4; 127 5; 129 161; 130 17; 131 23; 
 133 25; 134 3; 135 3; 139 4; 141 4; 
 142 4; 143 23; 145 11; 150 3; 153 5; 
 155 21; 156 3; 157 30; 158 4; 159 6; 
 161 5; 163 9; 169 127; 170 19; 171 20; 
 173 15; 175 6; 177 7; 181 3; 183 10; 
 185 3; 187 3; 189 45; 191 299; 192 48; 
 193 23; 194 3; 199 9; 201 4; 204 1000; 
 205 205; 206 85; 207 16; 208 3; 215 8; 
 217 429; 218 106; 219 46; 220 8; 221 13; 
 222 3; 227 5; 229 24; 230 12; 231 26; 
 232 6; 233 20; 234 4; 241 8; 242 3; 
 243 85; 244 19; 245 24; 246 5; 247 7; 
 255 3; 257 10; 259 16; 260 3; 261 3; 
 263 6; 265 4; 271 90; 272 20; 273 14; 
 274 3; 279 4; 287 4; 289 18; 290 5; 
 291 16; 292 4; 293 3; 305 31; 306 11; 
 307 6; 317 45; 318 12; 319 45; 320 12; 
 321 6; 331 36; 332 22; 333 11; 334 4; 
 345 6; 347 3; 359 3; 361 798; 362 241; 
 363 117; 364 25; 365 6; 435 5; 450 3; 
 451 15; 452 6; 453 3; 539 3; 569 11; 
 570 5; 571 3; 

Name: M000497_A352004-101-xxx_NA_1150455_PRED_MDN35_FAME_Hentriacontanoic acid, n- (1TMS)
Synon: MST N: Hentriacontanoic acid, n- (1TMS)
Synon: RI: 1150455
Synon: RI MDN35 FAME: PRED
Synon: MST: A352004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A352004-101-xxx_
Synon: MST SEL MASS: 523|538|117|129|145
Synon: METB: M000497_n-_preferred
Synon: METB N: Hentriacontanoic acid
Synon: METB N: Hentriacontanoic acid, n-
Synon: METB InChI: InChI=1S/C31H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33/h2-30H2,1H3,(H,32,33)
Synon: METB InChIKey: ONLMUMPTRGEPCH-UHFFFAOYSA-N
Synon: METB CLASS: Acid (Fatty acid trimethylsilyl ester)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cac4f0be-0e79-42c0-9881-241cf95feb26.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C34H70O2Si
MW: 539,005
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2942
Num Peaks: 214
 70 71; 71 274; 72 45; 76 60; 77 71; 
 79 26; 80 10; 81 103; 82 29; 83 182; 
 84 48; 85 124; 86 13; 87 10; 88 6; 
 89 30; 90 5; 91 14; 93 23; 94 6; 
 95 89; 96 20; 97 132; 98 74; 99 36; 
 100 6; 101 10; 102 5; 103 8; 105 18; 
 106 2; 107 16; 108 3; 109 35; 110 6; 
 111 60; 112 22; 113 11; 114 3; 115 9; 
 116 45; 117 1000; 118 94; 119 40; 121 17; 
 122 3; 123 13; 124 5; 125 18; 126 5; 
 127 8; 128 5; 129 504; 130 56; 131 110; 
 132 495; 133 198; 134 36; 135 22; 137 6; 
 138 3; 139 7; 141 3; 142 4; 143 41; 
 144 8; 145 467; 146 58; 150 2; 151 6; 
 152 2; 153 6; 154 7; 155 8; 156 3; 
 157 9; 158 4; 159 34; 160 5; 161 2; 
 162 2; 163 4; 167 4; 168 4; 169 5; 
 171 27; 173 8; 174 11; 181 2; 184 2; 
 185 49; 186 7; 187 33; 188 11; 189 3; 
 193 3; 195 2; 196 3; 199 6; 201 99; 
 202 15; 203 4; 206 2; 208 7; 209 6; 
 211 2; 212 3; 213 6; 214 2; 215 7; 
 216 2; 217 2; 220 2; 223 2; 224 2; 
 225 1; 227 7; 228 4; 229 8; 230 2; 
 231 1; 238 2; 241 8; 242 2; 243 12; 
 244 4; 246 2; 247 2; 250 2; 255 4; 
 256 1; 257 12; 258 4; 265 3; 269 6; 
 270 2; 271 2; 272 1; 283 6; 285 4; 
 286 4; 290 2; 293 2; 294 3; 297 5; 
 298 2; 299 3; 300 2; 301 1; 308 3; 
 311 3; 312 4; 313 5; 314 1; 321 3; 
 323 2; 325 7; 327 4; 328 2; 334 3; 
 337 2; 339 3; 341 6; 342 2; 353 3; 
 367 4; 372 3; 378 2; 381 3; 383 3; 
 389 2; 395 1; 396 1; 397 2; 398 5; 
 405 2; 407 1; 410 3; 411 1; 417 2; 
 420 3; 424 4; 425 2; 429 2; 432 2; 
 437 3; 438 1; 439 8; 449 2; 453 3; 
 466 1; 467 2; 474 3; 479 5; 480 5; 
 481 2; 482 3; 494 3; 495 8; 496 5; 
 497 4; 498 2; 510 2; 521 3; 522 11; 
 523 38; 524 94; 525 30; 526 11; 537 6; 
 538 28; 539 40; 540 15; 541 6; 

Name: M000000_A352005-101-xxx_NA_1149259,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1149259,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A352005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A352005-101-xxx_
Synon: MST SEL MASS: 129|218|453|357|203
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3ba163cd-d642-4869-b076-ed91904c8c3b.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2943
Num Peaks: 145
 70 42; 71 196; 76 32; 77 44; 78 28; 
 79 52; 81 96; 82 48; 83 132; 84 38; 
 85 138; 87 34; 89 64; 91 59; 92 29; 
 93 58; 95 110; 96 33; 97 110; 98 56; 
 101 59; 103 519; 104 71; 105 97; 106 20; 
 107 78; 109 78; 111 69; 113 47; 114 41; 
 115 23; 117 80; 119 85; 120 23; 121 39; 
 122 25; 123 19; 125 44; 127 21; 129 1000; 
 130 131; 131 152; 132 29; 133 68; 135 84; 
 136 16; 137 23; 139 18; 145 90; 146 14; 
 151 19; 153 28; 156 14; 157 22; 159 62; 
 161 32; 163 44; 171 27; 173 21; 174 47; 
 175 42; 179 36; 185 23; 186 14; 187 27; 
 188 22; 189 27; 191 214; 192 42; 193 58; 
 194 20; 196 19; 200 12; 201 42; 203 216; 
 205 35; 211 20; 213 18; 215 27; 217 131; 
 218 687; 219 125; 223 17; 227 16; 228 14; 
 238 12; 241 16; 243 19; 250 19; 257 29; 
 260 8; 267 43; 268 38; 277 7; 281 56; 
 282 27; 287 5; 295 26; 305 9; 307 13; 
 309 12; 312 22; 314 15; 317 7; 322 7; 
 332 11; 336 7; 339 11; 344 22; 346 9; 
 357 146; 358 42; 359 15; 369 13; 371 19; 
 379 7; 393 13; 398 8; 400 58; 401 13; 
 415 16; 426 6; 428 5; 430 13; 435 5; 
 443 10; 453 100; 454 26; 455 4; 457 6; 
 465 5; 467 7; 470 9; 472 5; 491 8; 
 492 4; 509 5; 524 13; 527 10; 537 6; 
 541 5; 543 11; 549 15; 569 6; 594 6; 

Name: M000000_A352007-101-xxx_NA_1150736,62_PRED_MDN35_FAME_Unknown#sst-cgl-133
Synon: MST N: Unknown#sst-cgl-133
Synon: RI: 1150736,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A352007-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A352007-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/10908c22-d883-4b91-a8ad-d568576153e3.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2944
Num Peaks: 84
 76 15; 77 33; 78 12; 81 12; 90 7; 
 97 12; 100 14; 103 158; 105 25; 111 10; 
 114 15; 117 68; 129 122; 130 22; 131 22; 
 139 11; 143 29; 144 15; 155 40; 157 38; 
 160 59; 167 14; 169 100; 177 21; 189 36; 
 190 14; 191 53; 192 17; 203 15; 204 1000; 
 205 240; 206 91; 208 52; 217 253; 218 20; 
 227 7; 229 15; 233 24; 241 14; 243 87; 
 245 16; 246 12; 247 10; 250 6; 251 11; 
 258 9; 268 14; 271 148; 272 35; 273 32; 
 274 7; 300 18; 305 38; 308 7; 313 10; 
 319 50; 320 20; 331 16; 332 11; 333 10; 
 338 4; 345 12; 357 11; 361 436; 362 144; 
 363 81; 364 17; 365 10; 366 5; 370 6; 
 374 7; 383 7; 404 5; 410 4; 425 4; 
 450 6; 451 12; 453 5; 471 5; 476 8; 
 480 17; 481 9; 482 6; 554 4; 

Name: M000000_A353001-101-xxx_NA_1151937,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1151937,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A353001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A353001-101-xxx_
Synon: MST SEL MASS: 174|217|86|100|158
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e536f09e-606e-43d8-9cba-199e7c86bff9.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2945
Num Peaks: 41
 86 100; 88 4; 89 11; 100 46; 102 11; 
 103 45; 117 36; 129 53; 130 16; 131 14; 
 133 12; 145 23; 146 40; 158 11; 169 14; 
 172 8; 174 1000; 175 176; 176 74; 177 9; 
 189 9; 191 14; 200 4; 204 6; 205 7; 
 215 4; 217 46; 218 32; 219 10; 231 9; 
 232 9; 243 9; 303 7; 304 3; 305 8; 
 361 9; 362 7; 392 4; 393 3; 450 9; 
 451 8; 

Name: M000000_A353002-101-xxx_NA_1151371,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1151371,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A353002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A353002-101-xxx_
Synon: MST SEL MASS: 204|217|361|191|271
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4f37a17b-e88d-41fd-ba8f-0cbf1935e03e.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2946
Num Peaks: 68
 72 27; 81 100; 82 10; 83 24; 87 19; 
 89 16; 97 25; 99 13; 101 63; 103 562; 
 104 42; 105 40; 109 57; 115 28; 117 159; 
 119 14; 127 18; 129 547; 130 85; 133 158; 
 142 36; 143 105; 144 15; 145 18; 151 12; 
 153 38; 155 100; 157 110; 169 415; 170 61; 
 171 43; 183 39; 189 125; 190 24; 191 265; 
 192 48; 199 22; 203 31; 204 1000; 205 235; 
 206 86; 217 498; 218 121; 219 66; 229 37; 
 230 40; 231 69; 233 24; 241 15; 242 11; 
 243 181; 244 47; 245 49; 257 27; 259 41; 
 261 11; 271 171; 272 43; 291 13; 305 43; 
 330 6; 331 50; 332 23; 333 18; 360 54; 
 361 472; 362 180; 363 89; 

Name: M000000_A353003-101-xxx_NA_1151443,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1151443,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A353003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A353003-101-xxx_
Synon: MST SEL MASS: 179|219|236|488|192
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2d0b1fc6-934d-4e2b-b0bb-906766fbea51.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2947
Num Peaks: 357
 70 105; 71 363; 72 38; 76 60; 77 92; 
 78 34; 79 61; 80 23; 81 116; 82 112; 
 83 182; 84 45; 85 208; 86 22; 87 14; 
 88 45; 89 61; 90 27; 91 92; 92 20; 
 93 42; 94 23; 95 70; 96 69; 97 105; 
 98 29; 99 65; 100 14; 101 32; 102 70; 
 103 76; 104 14; 105 32; 106 16; 107 51; 
 108 16; 109 27; 110 27; 111 38; 112 20; 
 113 31; 114 13; 115 83; 116 29; 117 32; 
 118 29; 119 40; 120 25; 121 22; 122 13; 
 123 22; 124 25; 125 22; 126 13; 127 31; 
 128 14; 129 38; 130 11; 131 47; 132 18; 
 133 40; 134 14; 135 97; 136 18; 137 23; 
 138 11; 139 9; 140 11; 141 18; 142 16; 
 143 23; 144 14; 145 40; 146 27; 150 25; 
 151 49; 152 16; 153 14; 154 7; 155 14; 
 156 11; 157 18; 159 18; 160 14; 161 60; 
 162 18; 163 25; 164 23; 165 25; 166 52; 
 167 16; 168 14; 169 22; 171 34; 172 14; 
 173 18; 174 11; 175 85; 176 36; 177 143; 
 178 36; 179 1000; 180 168; 181 65; 182 18; 
 183 11; 184 13; 185 27; 186 14; 187 14; 
 188 9; 189 36; 190 23; 191 150; 192 529; 
 193 184; 194 47; 195 76; 196 16; 197 18; 
 198 9; 199 13; 200 9; 201 14; 202 29; 
 203 211; 204 51; 205 121; 206 42; 207 144; 
 208 43; 209 42; 210 16; 211 11; 212 7; 
 213 11; 214 7; 215 14; 216 13; 217 78; 
 218 25; 219 872; 220 179; 221 462; 222 92; 
 223 61; 224 18; 225 13; 226 9; 227 14; 
 228 9; 229 11; 230 9; 231 11; 232 16; 
 233 18; 234 13; 235 20; 236 935; 237 296; 
 238 536; 239 106; 240 32; 241 9; 244 7; 
 245 13; 246 9; 247 9; 248 13; 249 31; 
 250 11; 251 20; 252 9; 253 22; 254 11; 
 255 7; 256 7; 257 13; 259 9; 260 7; 
 261 9; 262 9; 263 13; 264 9; 265 20; 
 267 13; 268 14; 269 9; 270 9; 271 7; 
 273 9; 274 9; 275 13; 276 9; 277 9; 
 278 7; 279 7; 281 36; 282 11; 283 11; 
 284 7; 285 9; 286 7; 289 7; 290 9; 
 291 9; 292 9; 293 7; 294 9; 295 9; 
 297 18; 298 7; 300 7; 301 11; 302 7; 
 303 16; 304 11; 305 9; 306 7; 308 7; 
 312 7; 313 7; 314 7; 315 7; 318 7; 
 319 7; 320 7; 324 7; 325 11; 326 9; 
 327 9; 328 7; 329 9; 330 7; 331 13; 
 332 9; 333 9; 334 7; 338 13; 339 11; 
 340 9; 341 13; 343 9; 346 11; 347 7; 
 348 7; 352 7; 353 7; 355 11; 356 11; 
 357 11; 358 11; 360 7; 361 9; 362 11; 
 363 7; 364 7; 366 11; 367 7; 368 9; 
 369 7; 370 7; 372 7; 373 9; 374 7; 
 375 11; 377 11; 378 9; 379 9; 381 9; 
 382 7; 383 7; 385 9; 386 7; 387 11; 
 388 11; 389 9; 392 7; 393 9; 397 7; 
 399 9; 400 9; 401 9; 411 13; 412 7; 
 415 13; 417 7; 418 7; 420 9; 421 9; 
 422 7; 430 9; 431 9; 432 9; 435 7; 
 437 7; 438 7; 439 7; 440 7; 441 7; 
 442 9; 443 7; 446 7; 447 7; 448 11; 
 453 9; 455 7; 458 7; 459 7; 460 7; 
 461 9; 462 7; 465 7; 466 7; 467 11; 
 471 9; 472 11; 473 11; 474 13; 475 7; 
 476 9; 477 7; 479 9; 481 9; 482 7; 
 485 7; 487 31; 488 197; 489 152; 490 54; 
 491 16; 493 9; 494 9; 499 9; 500 9; 
 502 9; 504 9; 506 7; 507 7; 509 9; 
 510 7; 511 9; 512 7; 516 7; 520 7; 
 522 9; 523 7; 526 7; 529 7; 535 7; 
 536 7; 539 7; 540 9; 541 7; 549 7; 
 551 7; 567 7; 

Name: M000798_A353004-101-xxx_NA_1180000,88_PRED_MDN35_FAME_Cellotriose (1MEOX) (11TMS)
Synon: MST N: Cellotriose (1MEOX) (11TMS)
Synon: RI: 1180000,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A353004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A353004-101-xxx_
Synon: MST SEL MASS: 204|361|217|480|169
Synon: METB: M000798_D-_preferred
Synon: METB N: (beta-D-Glc-[1->4])2-D-Glc
Synon: METB N: beta-D-glucopyranosyl-1,4-beta-D-glucopyranosyl-1,4-D-glucose
Synon: METB N: Cellotriose
Synon: METB N: D-()-Cellotriose
Synon: METB N: D-(+)-Cellotriose
Synon: METB N: glucopyranosyl-(1-4)-D-glucose
Synon: METB CAS: 33404-34-1
Synon: METB KEGG: C00420
Synon: METB InChI: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17+,18+/m1/s1
Synon: METB InChIKey: FYGDTMLNYKFZSV-ZWSAEMDYSA-N
Synon: METB CLASS: Sugar (Trisaccharide)
Synon: METB: M000798_DL-_correct
Synon: METB N: (beta-D-Glc-[1->4])2-D-Glc
Synon: METB N: beta-D-glucopyranosyl-1,4-beta-D-glucopyranosyl-1,4-D-glucose
Synon: METB N: Cellotriose
Synon: METB N: D-()-Cellotriose
Synon: METB N: D-(+)-Cellotriose
Synon: METB N: glucopyranosyl-(1-4)-D-glucose
Synon: METB InChI: InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2
Synon: METB InChIKey: RXVWSYJTUUKTEA-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Trisaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f9e9f016-988c-4aaf-b57d-043667dd181d.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C52H123NO16Si11
MW: 1.327,472
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2948
Num Peaks: 99
 70 8; 72 18; 76 14; 81 46; 82 7; 
 83 13; 89 55; 97 29; 100 17; 101 18; 
 102 13; 103 259; 104 23; 105 33; 106 2; 
 109 14; 113 10; 114 6; 115 10; 116 13; 
 117 154; 118 13; 119 10; 127 7; 128 5; 
 129 186; 130 29; 131 35; 133 75; 134 8; 
 139 4; 141 5; 142 11; 143 38; 145 13; 
 150 4; 153 5; 155 32; 156 4; 157 42; 
 158 7; 159 6; 160 84; 161 16; 163 14; 
 169 149; 170 23; 171 13; 173 11; 177 9; 
 182 25; 183 17; 189 66; 190 18; 191 140; 
 192 25; 193 24; 199 7; 203 33; 204 1000; 
 205 300; 206 110; 207 121; 210 8; 215 10; 
 216 14; 217 298; 218 71; 219 27; 221 17; 
 229 15; 230 13; 231 44; 232 11; 233 12; 
 241 7; 243 82; 244 24; 245 21; 257 19; 
 259 16; 270 9; 271 186; 272 42; 273 23; 
 300 11; 305 18; 317 8; 319 45; 320 11; 
 331 24; 360 26; 361 566; 362 181; 363 85; 
 364 16; 451 12; 480 30; 481 10; 

Name: M000000_A354001-101-xxx_NA_1153391,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1153391,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A354001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A354001-101-xxx_
Synon: MST SEL MASS: 523|75|97|111|125
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/03dc0239-17eb-4538-9e99-f01e7f67f112.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2949
Num Peaks: 102
 70 50; 71 336; 76 48; 77 68; 78 4; 
 79 7; 81 63; 82 58; 83 281; 84 31; 
 85 208; 86 14; 87 15; 89 125; 91 221; 
 92 19; 93 11; 95 60; 96 30; 97 316; 
 98 30; 99 95; 101 74; 103 286; 104 25; 
 105 10; 107 4; 109 27; 111 189; 112 18; 
 113 63; 115 50; 116 6; 117 5; 118 3; 
 121 4; 123 12; 125 90; 126 11; 127 36; 
 129 47; 130 7; 131 6; 137 6; 138 5; 
 139 38; 140 5; 141 22; 143 19; 145 6; 
 151 3; 152 3; 153 23; 154 3; 155 14; 
 157 7; 159 3; 167 14; 168 3; 169 9; 
 171 6; 181 10; 183 7; 185 6; 195 7; 
 197 6; 199 6; 209 6; 211 4; 223 4; 
 225 3; 227 5; 237 3; 241 6; 251 3; 
 253 4; 255 5; 265 3; 267 3; 269 5; 
 279 3; 283 6; 297 5; 311 5; 325 5; 
 339 5; 353 5; 367 5; 381 6; 395 6; 
 409 5; 423 5; 437 3; 448 3; 507 17; 
 508 7; 521 4; 523 1000; 524 390; 525 111; 
 526 22; 527 3; 

Name: M000000_A354003-101-xxx_NA_1154430,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1154430,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A354003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A354003-101-xxx_
Synon: MST SEL MASS: 204|217|361|191|271
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6523ec29-4bdf-4417-8e5c-cd9dfe16a0ea.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2950
Num Peaks: 135
 70 9; 71 10; 72 21; 76 12; 77 13; 
 81 46; 82 4; 83 13; 85 15; 86 4; 
 87 7; 88 6; 89 15; 91 4; 95 4; 
 96 6; 97 16; 99 13; 101 43; 102 7; 
 103 244; 104 24; 105 10; 109 16; 111 12; 
 112 4; 113 10; 115 13; 116 25; 117 75; 
 118 7; 119 12; 125 4; 126 4; 127 9; 
 129 216; 130 28; 131 40; 132 9; 133 61; 
 134 10; 135 6; 139 7; 140 4; 141 7; 
 142 16; 143 46; 144 7; 145 12; 146 4; 
 150 6; 151 6; 153 13; 154 4; 155 52; 
 156 10; 157 52; 158 9; 159 9; 161 6; 
 163 12; 167 4; 169 205; 170 36; 171 22; 
 173 13; 174 4; 175 7; 177 9; 179 4; 
 181 4; 183 19; 185 4; 187 4; 189 63; 
 190 18; 191 326; 192 60; 193 27; 194 6; 
 197 4; 199 13; 203 25; 204 1000; 205 207; 
 206 88; 207 21; 215 10; 216 6; 217 274; 
 218 76; 219 33; 220 6; 221 19; 222 6; 
 227 6; 229 15; 230 13; 231 31; 232 7; 
 233 12; 234 4; 241 7; 242 6; 243 90; 
 244 22; 245 19; 246 6; 247 6; 255 4; 
 257 15; 263 6; 271 105; 272 27; 273 18; 
 274 4; 279 4; 289 6; 291 9; 305 18; 
 306 9; 310 4; 317 7; 319 16; 320 7; 
 331 19; 332 12; 333 7; 345 4; 360 31; 
 361 289; 362 105; 363 45; 364 9; 451 6; 

Name: M000000_A355001-101-xxx_NA_1157821,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1157821,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A355001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A355001-101-xxx_
Synon: MST SEL MASS: 204|217|379|129|91
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/750f33ed-c479-4b07-983f-e50a72a85d12.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2951
Num Peaks: 26
 79 134; 80 32; 91 74; 101 45; 103 118; 
 107 24; 117 51; 121 38; 129 351; 131 62; 
 135 10; 143 30; 169 72; 189 48; 203 24; 
 204 1000; 205 197; 206 77; 207 77; 217 256; 
 218 41; 219 21; 271 24; 355 14; 379 82; 
 380 31; 

Name: M000000_A355002-101-xxx_NA_1155814_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1155814
Synon: RI MDN35 FAME: PRED
Synon: MST: A355002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A355002-101-xxx_
Synon: MST SEL MASS: 511|129|203|205|117
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0839b818-4408-4e1d-8553-cc85427969d2.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2952
Num Peaks: 65
 70 121; 71 740; 72 148; 81 295; 83 316; 
 84 69; 85 374; 89 80; 95 242; 97 331; 
 98 116; 99 201; 101 282; 102 123; 103 589; 
 105 44; 109 168; 110 30; 111 122; 115 54; 
 116 355; 117 325; 119 56; 121 62; 123 140; 
 125 80; 129 1000; 130 179; 131 347; 132 201; 
 133 158; 134 48; 135 195; 144 29; 146 130; 
 154 32; 157 39; 163 48; 175 101; 181 25; 
 186 56; 187 104; 188 68; 189 44; 201 97; 
 203 445; 204 64; 205 210; 219 90; 227 19; 
 237 90; 278 32; 317 45; 321 20; 334 37; 
 359 32; 362 63; 392 54; 424 35; 480 30; 
 511 330; 512 307; 513 91; 585 17; 597 11; 

Name: M000269_A355003-101-xxx_NA_1072282,38_TRUE_MDN35_FAME_Maltotriose (1MEOX) (11TMS) MP
Synon: MST N: Maltotriose (1MEOX) (11TMS) MP
Synon: RI: 1072282,38
Synon: RI MDN35 FAME: TRUE
Synon: MST: A355003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A355003-101-xxx_
Synon: MST SEL MASS: 204|361|217|480|169
Synon: METB: M000269_D-_preferred
Synon: METB N: alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-1,4-alpha-D-glucopyranosyl-1,4-D-glucose
Synon: METB N: alpha-maltotriose
Synon: METB N: Amylotriose
Synon: METB N: maltotriose
Synon: METB N: Maltotriose
Synon: METB N: Maltotriose 11TMS/1MeOx BP
Synon: METB N: O-a-DD-Glucopyranosyl-(1®4)-O-a-D-glucopyranosyl-(1®4)-D-glucose
Synon: METB N: O-alpha-DD-Glucopyranosyl-(1->4)-O-alpha-D-glucopyranosyl-(1->4)-D-glucose
Synon: METB CAS: 1109-28-0
Synon: METB KEGG: C00420
Synon: METB MAPMAN: Maltotriose
Synon: METB InChI: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1
Synon: METB InChIKey: FYGDTMLNYKFZSV-PXXRMHSHSA-N
Synon: METB CLASS: Sugar (Trisaccharide)
Synon: METB: M000269_DL-_correct
Synon: METB N: alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-1,4-alpha-D-glucopyranosyl-1,4-D-glucose
Synon: METB N: alpha-maltotriose
Synon: METB N: Amylotriose
Synon: METB N: maltotriose
Synon: METB N: Maltotriose
Synon: METB N: Maltotriose 11TMS/1MeOx BP
Synon: METB N: O-a-DD-Glucopyranosyl-(1®4)-O-a-D-glucopyranosyl-(1®4)-D-glucose
Synon: METB N: O-alpha-DD-Glucopyranosyl-(1->4)-O-alpha-D-glucopyranosyl-(1->4)-D-glucose
Synon: METB MAPMAN: Maltotriose
Synon: METB InChI: InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2
Synon: METB InChIKey: RXVWSYJTUUKTEA-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Trisaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/6dfc4310-2c15-4fde-8840-2d90e249af9e.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C52H123NO16Si11
MW: 1.327,472
CAS#: NA
Comment: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2953
Num Peaks: 128
 70 7; 81 38; 85 10; 89 50; 97 23; 
 99 7; 100 17; 101 35; 103 314; 104 30; 
 105 26; 109 17; 111 8; 113 11; 115 16; 
 117 167; 118 16; 119 17; 127 11; 129 223; 
 130 36; 131 53; 133 78; 134 13; 135 21; 
 139 5; 141 9; 142 17; 143 45; 144 5; 
 145 26; 151 5; 153 9; 155 37; 157 51; 
 158 10; 159 10; 160 69; 161 15; 163 16; 
 169 157; 170 25; 171 20; 172 14; 173 15; 
 174 5; 175 10; 177 9; 183 14; 185 3; 
 186 4; 187 4; 189 64; 191 167; 192 28; 
 193 46; 197 3; 199 13; 201 10; 204 1000; 
 205 269; 206 102; 207 64; 210 7; 215 10; 
 217 340; 218 73; 219 38; 221 29; 222 6; 
 223 7; 227 4; 229 20; 230 21; 231 52; 
 232 14; 233 16; 234 5; 241 8; 243 100; 
 244 28; 245 28; 246 10; 247 11; 255 4; 
 256 4; 257 18; 259 22; 260 7; 261 4; 
 265 6; 268 9; 271 148; 272 36; 273 23; 
 274 7; 275 5; 283 5; 289 18; 291 11; 
 292 5; 293 4; 300 12; 301 3; 305 28; 
 306 8; 307 7; 317 13; 318 7; 319 42; 
 320 11; 321 7; 331 23; 332 12; 333 9; 
 334 4; 345 6; 347 3; 358 5; 359 12; 
 361 478; 362 153; 363 73; 364 17; 365 7; 
 390 5; 451 18; 480 26; 

Name: M000791_A355004-101-xxx_NA_1087435,5_TRUE_MDN35_FAME_Maltotriitol (12TMS)
Synon: MST N: Maltotriitol (12TMS)
Synon: RI: 1087435,5
Synon: RI MDN35 FAME: TRUE
Synon: MST: A355004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A355004-101-xxx_
Synon: MST SEL MASS: 369|595|580|522|341
Synon: METB: M000791_DL-_correct
Synon: METB N: alpha-D-Glc-(1->4)-alpha-D-Glc-(1->4)-D-glucitol
Synon: METB N: alpha-D-Glc-(1-4)-alpha-D-Glc-(1-4)-D-glucitol
Synon: METB N: alpha-D-Glucopyranosyl-(1.4)-O-alpha-D-Glucopyranosyl-(1.4)-D-glucitol
Synon: METB N: Maltotriitol
Synon: METB CAS: 32860-62-1
Synon: METB KEGG: C00420
Synon: METB InChI: InChI=1S/C18H34O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h5-30H,1-4H2
Synon: METB InChIKey: XJCCHWKNFMUJFE-UHFFFAOYSA-N
Synon: METB CLASS: Conjugate (Hexosyl, Hexitol)
Synon: METB: M000791_L-_rare
Synon: METB N: alpha-D-Glc-(1->4)-alpha-D-Glc-(1->4)-D-glucitol
Synon: METB N: alpha-D-Glc-(1-4)-alpha-D-Glc-(1-4)-D-glucitol
Synon: METB N: alpha-D-Glucopyranosyl-(1.4)-O-alpha-D-Glucopyranosyl-(1.4)-D-glucitol
Synon: METB N: Maltotriitol
Synon: METB KEGG: C00420
Synon: METB InChI: InChI=1S/C18H34O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h5-30H,1-4H2/t5-,6+,7+,8?,9+,10+,11-,12?,13+,14?,15?,16+,17+,18+/m1/s1
Synon: METB InChIKey: XJCCHWKNFMUJFE-BHRHCCOYSA-N
Synon: METB CLASS: Conjugate (Hexosyl, Hexitol)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4e60c551-0b11-410e-9fd8-a97d40674def.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C54H130O16Si12
MW: 1.372,627
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2954
Num Peaks: 431
 70 11; 71 10; 72 23; 76 13; 80 1; 
 81 59; 82 6; 83 11; 84 2; 85 13; 
 86 3; 87 11; 88 7; 89 39; 90 4; 
 91 4; 92 1; 93 2; 94 2; 95 6; 
 96 1; 97 28; 98 3; 99 12; 100 2; 
 101 45; 102 9; 103 574; 104 54; 105 24; 
 106 1; 107 2; 108 1; 109 23; 110 2; 
 111 12; 112 2; 113 17; 114 5; 115 15; 
 116 26; 117 286; 118 30; 119 19; 120 2; 
 121 1; 122 0; 123 3; 124 1; 125 4; 
 126 2; 127 13; 128 5; 129 305; 130 39; 
 131 58; 132 9; 133 84; 134 12; 135 9; 
 136 1; 137 1; 138 1; 139 8; 140 2; 
 141 11; 142 17; 143 62; 144 9; 145 19; 
 146 4; 150 9; 151 7; 152 1; 153 13; 
 154 5; 155 56; 156 11; 157 60; 158 9; 
 159 10; 160 2; 161 7; 162 2; 163 16; 
 164 3; 165 2; 166 1; 167 10; 168 3; 
 169 199; 170 33; 171 22; 172 3; 173 11; 
 174 3; 175 12; 176 2; 177 9; 178 2; 
 179 3; 180 1; 181 5; 182 3; 183 43; 
 184 7; 185 6; 186 1; 187 5; 188 2; 
 189 73; 190 20; 191 175; 192 32; 193 16; 
 194 2; 195 5; 196 1; 197 3; 198 1; 
 199 12; 200 3; 201 5; 202 4; 203 24; 
 204 1000; 205 370; 206 120; 207 34; 208 6; 
 209 2; 210 1; 211 2; 212 1; 213 2; 
 214 1; 215 11; 216 4; 217 437; 218 101; 
 219 48; 220 8; 221 22; 222 5; 223 6; 
 224 2; 225 1; 226 0; 227 5; 228 2; 
 229 19; 230 19; 231 89; 232 21; 233 15; 
 234 3; 235 2; 236 1; 237 1; 238 1; 
 239 4; 240 2; 241 9; 242 5; 243 98; 
 244 30; 245 25; 246 7; 247 9; 248 2; 
 249 2; 250 1; 251 1; 252 1; 253 1; 
 254 1; 255 25; 256 8; 257 22; 258 6; 
 259 17; 260 4; 261 3; 262 1; 263 3; 
 264 1; 265 5; 266 1; 267 2; 268 1; 
 269 2; 270 3; 271 147; 272 38; 273 30; 
 274 6; 275 4; 276 1; 277 6; 278 4; 
 279 3; 280 1; 281 1; 282 0; 283 2; 
 284 1; 285 2; 286 1; 287 2; 288 1; 
 289 7; 290 3; 291 12; 292 5; 293 3; 
 294 1; 295 1; 296 1; 297 1; 298 1; 
 299 1; 300 0; 301 1; 302 1; 303 2; 
 304 3; 305 23; 306 11; 307 23; 308 7; 
 309 4; 310 1; 311 1; 312 0; 313 2; 
 314 1; 315 1; 316 1; 317 10; 318 6; 
 319 35; 320 12; 321 7; 322 2; 323 1; 
 324 0; 325 0; 326 0; 327 0; 328 0; 
 329 1; 330 2; 331 25; 332 14; 333 8; 
 334 3; 335 1; 336 0; 337 1; 338 0; 
 339 0; 341 0; 343 1; 344 2; 345 50; 
 346 19; 347 10; 348 3; 349 1; 350 0; 
 351 0; 352 0; 353 0; 354 0; 355 0; 
 357 0; 358 0; 359 6; 360 14; 361 382; 
 362 130; 363 64; 364 15; 365 4; 366 1; 
 367 0; 368 0; 369 0; 370 0; 371 0; 
 372 0; 373 1; 374 0; 375 0; 377 1; 
 378 0; 379 1; 380 0; 381 0; 382 0; 
 383 0; 384 0; 385 1; 386 1; 387 1; 
 388 0; 389 0; 391 0; 393 1; 394 0; 
 395 0; 397 0; 398 0; 399 0; 400 0; 
 401 0; 402 0; 403 1; 404 0; 405 1; 
 406 0; 407 1; 408 0; 409 1; 410 0; 
 411 0; 413 0; 414 0; 415 0; 416 0; 
 417 0; 418 0; 419 4; 420 2; 421 5; 
 422 2; 423 1; 424 0; 427 0; 430 0; 
 431 0; 432 0; 433 1; 434 1; 435 4; 
 436 2; 437 1; 438 0; 439 0; 449 0; 
 450 2; 451 13; 452 7; 453 3; 454 1; 
 455 0; 456 0; 458 0; 461 0; 464 0; 
 467 0; 468 0; 469 0; 471 0; 474 1; 
 475 2; 476 1; 477 1; 478 0; 480 0; 
 482 0; 487 0; 488 0; 489 0; 490 0; 
 492 0; 493 0; 494 0; 495 0; 496 0; 
 497 0; 505 0; 506 0; 507 0; 508 0; 
 509 0; 510 0; 511 0; 513 0; 514 0; 
 518 0; 520 0; 521 1; 522 1; 523 1; 
 524 2; 525 11; 526 8; 527 4; 528 2; 
 529 1; 530 0; 531 0; 538 0; 539 1; 
 540 1; 541 1; 542 0; 543 0; 544 0; 
 547 0; 548 0; 550 0; 552 0; 555 0; 
 556 0; 559 0; 560 0; 565 0; 566 0; 
 570 0; 574 0; 581 0; 586 0; 590 0; 
 592 0; 593 0; 595 0; 596 0; 597 0; 
 598 0; 

Name: M001190_A355005-101-xxx_NA_1203251,62_TRUE_MDN35_FAME_Fluorescein, 5(6)-carboxy- (3TMS)
Synon: MST N: Fluorescein, 5(6)-carboxy- (3TMS)
Synon: RI: 1203251,62
Synon: RI MDN35 FAME: TRUE
Synon: MST: A355005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A355005-101-xxx_
Synon: MST SEL MASS: NA
Synon: METB: M001190_NA_correct
Synon: METB N: 2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-terephthalic acid
Synon: METB N: Fluorescein, 5(6)-carboxy-
Synon: METB InChI: InChI=1S/C21H12O7/c22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)16-7-10(20(24)25)1-4-13(16)21(26)27/h1-9,22H,(H,24,25)(H,26,27)
Synon: METB InChIKey: YILMHDCPZJTMGI-UHFFFAOYSA-N
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0cf7bd16-2701-4d03-9211-3209c573c419.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C30H36O7Si3
MW: 592,860
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2955
Num Peaks: 361
 70 8; 71 9; 72 49; 76 40; 77 40; 
 78 10; 79 18; 83 10; 84 2; 85 13; 
 86 10; 87 18; 88 2; 89 2; 91 8; 
 93 10; 94 4; 95 4; 96 2; 97 2; 
 98 8; 99 19; 100 10; 101 5; 102 1; 
 103 48; 104 5; 105 11; 106 8; 107 3; 
 109 4; 110 4; 111 8; 112 13; 113 14; 
 115 9; 116 2; 117 3; 118 4; 119 25; 
 120 4; 121 8; 122 6; 123 3; 124 2; 
 125 3; 126 3; 127 3; 128 1; 129 3; 
 130 0; 131 8; 132 1; 133 57; 134 12; 
 135 16; 136 4; 137 4; 138 2; 139 3; 
 141 2; 142 2; 143 3; 144 1; 145 2; 
 146 3; 150 9; 151 6; 152 2; 154 1; 
 156 3; 157 8; 158 4; 161 2; 162 3; 
 163 18; 164 6; 165 3; 166 1; 167 1; 
 169 1; 170 1; 171 4; 172 4; 174 5; 
 176 4; 177 28; 178 8; 179 5; 180 2; 
 181 1; 183 1; 184 2; 185 9; 186 10; 
 187 29; 188 9; 189 7; 190 2; 192 3; 
 193 11; 194 4; 195 2; 198 3; 199 6; 
 200 39; 201 23; 202 13; 203 3; 205 2; 
 207 11; 208 13; 209 11; 210 4; 211 56; 
 212 35; 213 81; 214 20; 215 11; 216 3; 
 217 5; 218 1; 219 3; 220 67; 221 13; 
 222 16; 223 13; 224 34; 225 24; 226 48; 
 227 25; 228 12; 229 20; 230 6; 231 4; 
 232 2; 233 2; 235 2; 237 23; 238 16; 
 239 37; 240 27; 241 33; 242 19; 243 12; 
 244 6; 245 5; 246 2; 248 5; 249 2; 
 250 6; 251 10; 252 12; 253 19; 254 9; 
 255 26; 256 13; 257 18; 258 14; 259 18; 
 260 4; 264 1; 265 5; 266 27; 267 29; 
 268 15; 269 31; 270 20; 271 15; 272 8; 
 273 6; 275 1; 276 1; 279 3; 280 2; 
 281 14; 282 13; 283 20; 284 24; 285 39; 
 286 18; 287 39; 288 7; 289 2; 290 1; 
 293 2; 294 2; 295 5; 296 6; 297 18; 
 298 12; 299 13; 300 9; 301 9; 302 4; 
 303 3; 306 1; 309 3; 310 2; 311 9; 
 312 5; 313 22; 314 18; 315 27; 316 7; 
 317 4; 321 2; 323 2; 324 2; 325 7; 
 326 8; 327 20; 328 15; 329 35; 330 28; 
 331 17; 332 3; 333 1; 334 0; 336 1; 
 339 4; 340 6; 341 27; 342 86; 343 58; 
 344 46; 345 17; 346 4; 349 0; 355 11; 
 356 22; 357 67; 358 94; 359 100; 360 27; 
 361 9; 362 2; 366 1; 367 1; 369 3; 
 370 3; 371 5; 372 5; 373 6; 374 3; 
 375 2; 376 1; 383 2; 384 3; 385 12; 
 386 10; 387 17; 388 9; 389 5; 395 1; 
 396 0; 397 2; 399 7; 400 14; 401 40; 
 402 17; 403 25; 404 8; 405 3; 408 1; 
 411 0; 413 4; 414 8; 415 27; 416 35; 
 417 19; 418 7; 419 2; 424 1; 425 1; 
 427 6; 428 25; 429 124; 430 505; 431 1000; 
 432 453; 433 168; 434 45; 435 11; 436 2; 
 443 3; 444 6; 445 13; 446 4; 447 3; 
 454 0; 455 1; 456 1; 457 4; 458 15; 
 459 73; 460 44; 461 19; 462 6; 463 2; 
 471 1; 472 2; 473 5; 474 11; 475 50; 
 476 24; 477 11; 478 3; 479 2; 480 1; 
 487 3; 488 9; 489 12; 490 8; 491 4; 
 492 2; 493 2; 499 1; 501 2; 503 4; 
 504 3; 505 2; 507 1; 508 1; 509 2; 
 511 1; 512 1; 516 3; 517 2; 518 4; 
 519 5; 520 4; 522 1; 525 1; 531 1; 
 532 7; 533 18; 534 19; 535 8; 536 3; 
 544 4; 545 15; 546 60; 547 198; 548 292; 
 549 178; 550 76; 551 25; 552 5; 562 0; 
 576 13; 577 48; 578 32; 579 13; 581 1; 
 583 1; 585 1; 590 2; 591 12; 592 9; 
 593 6; 

Name: M000000_A356001-101-xxx_NA_1160294,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1160294,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A356001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A356001-101-xxx_
Synon: MST SEL MASS: 258|100|311|415|191
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/159f003a-0145-4f78-aead-2e0e2d7af295.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2956
Num Peaks: 69
 80 22; 87 34; 99 28; 100 1000; 101 468; 
 102 77; 103 409; 104 40; 116 31; 126 28; 
 127 22; 128 40; 129 305; 130 40; 131 74; 
 133 126; 134 18; 142 25; 143 120; 144 43; 
 156 25; 157 43; 168 46; 169 111; 170 49; 
 171 22; 172 22; 175 12; 181 31; 185 25; 
 189 49; 190 28; 191 375; 192 77; 196 31; 
 197 18; 198 52; 199 25; 201 28; 204 194; 
 205 55; 217 551; 218 145; 219 52; 221 43; 
 230 49; 231 25; 233 22; 241 18; 243 43; 
 245 22; 255 22; 257 28; 258 705; 259 145; 
 260 65; 271 71; 305 102; 307 15; 311 129; 
 312 31; 318 65; 319 25; 324 31; 325 22; 
 331 15; 344 25; 345 28; 415 89; 

Name: M000612_A356002-101-xxx_NA_1104333,38_PRED_MDN35_FAME_Zeatin, 9-beta-ribofuranosyl-, trans- (4TMS)
Synon: MST N: Zeatin, 9-beta-ribofuranosyl-, trans- (4TMS)
Synon: RI: 1104333,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A356002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A356002-101-xxx_
Synon: MST SEL MASS: 536|624|188|320|230
Synon: METB: M000612_E-, D-_preferred
Synon: METB N: 9-(beta-D-Ribofuranosyl)-trans-zeatin
Synon: METB N: trans-Zeatin-riboside
Synon: METB N: Zeatin, 9-beta-ribofuranosyl-
Synon: METB N: Zeatin, 9-beta-ribofuranosyl-, trans-
Synon: METB N: Zeatinribonucleoside
Synon: METB CAS: 6025-53-2
Synon: METB KEGG: C16431
Synon: METB InChI: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
Synon: METB InChIKey: GOSWTRUMMSCNCW-HNNGNKQASA-N
Synon: METB CLASS: Nucleoside (Cytokinin)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0fbd24c4-a103-46af-9d8e-4ed535d67315.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C27H53N5O5Si4
MW: 640,083
CAS#: NA
Comment: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2957
Num Peaks: 340
 70 39; 71 23; 72 92; 76 63; 77 55; 
 78 8; 79 15; 80 31; 81 45; 82 87; 
 83 25; 84 24; 85 45; 86 13; 87 31; 
 88 14; 89 72; 90 10; 91 9; 92 25; 
 93 45; 94 30; 95 13; 96 6; 97 52; 
 98 13; 99 59; 100 16; 101 130; 102 24; 
 103 1000; 104 103; 105 59; 106 17; 107 12; 
 108 27; 109 15; 110 4; 111 40; 112 9; 
 113 69; 114 13; 115 211; 116 65; 117 141; 
 118 27; 119 112; 120 85; 121 48; 122 7; 
 123 10; 124 6; 125 36; 126 12; 127 48; 
 128 10; 129 243; 130 36; 131 111; 132 31; 
 133 199; 134 41; 135 77; 136 189; 137 21; 
 138 8; 139 8; 140 15; 141 124; 142 36; 
 143 160; 144 32; 145 53; 146 27; 150 20; 
 151 12; 152 6; 153 32; 154 7; 155 19; 
 156 590; 157 187; 158 61; 159 60; 160 204; 
 161 51; 162 16; 163 14; 164 88; 165 32; 
 166 9; 167 10; 168 4; 169 178; 170 38; 
 171 36; 172 26; 173 41; 174 60; 175 35; 
 176 16; 177 19; 178 12; 179 9; 180 5; 
 181 4; 182 3; 183 7; 184 8; 185 155; 
 186 203; 187 43; 188 944; 189 201; 190 35; 
 191 54; 192 119; 193 35; 194 22; 195 5; 
 196 3; 197 4; 198 17; 199 67; 200 588; 
 201 983; 202 425; 203 62; 204 23; 205 17; 
 206 44; 207 29; 208 70; 209 14; 210 5; 
 211 3; 212 7; 213 5; 214 18; 215 21; 
 216 20; 217 310; 218 84; 219 51; 220 30; 
 221 15; 222 9; 223 4; 224 3; 225 2; 
 226 7; 227 4; 228 5; 229 32; 230 361; 
 231 100; 232 55; 233 20; 234 38; 235 12; 
 236 14; 237 4; 238 3; 239 3; 240 3; 
 241 3; 242 7; 243 163; 244 42; 245 251; 
 246 63; 247 29; 248 10; 249 7; 250 26; 
 251 7; 252 3; 253 2; 254 2; 255 2; 
 256 4; 257 30; 258 31; 259 205; 260 97; 
 261 32; 262 40; 263 9; 264 10; 265 10; 
 266 6; 267 2; 268 3; 270 2; 271 2; 
 272 21; 273 38; 274 65; 275 19; 276 147; 
 277 30; 278 12; 279 2; 280 2; 286 2; 
 287 3; 288 11; 289 5; 290 61; 291 32; 
 292 53; 293 12; 294 4; 298 1; 299 14; 
 300 16; 301 5; 302 34; 303 9; 304 8; 
 305 3; 306 11; 307 4; 308 2; 309 1; 
 313 1; 314 17; 315 16; 316 30; 317 10; 
 318 8; 319 7; 320 206; 321 47; 322 18; 
 323 4; 324 2; 326 1; 327 1; 328 2; 
 329 1; 330 2; 331 4; 332 7; 333 5; 
 334 3; 335 2; 336 2; 337 1; 338 1; 
 346 2; 347 2; 348 15; 349 6; 350 4; 
 351 2; 356 1; 360 1; 362 11; 363 4; 
 364 22; 365 7; 366 3; 370 2; 372 1; 
 374 2; 375 1; 376 2; 377 1; 378 4; 
 379 2; 380 2; 381 1; 386 1; 387 1; 
 388 1; 389 1; 390 4; 391 2; 392 2; 
 393 2; 394 2; 402 1; 403 1; 404 2; 
 405 3; 406 29; 407 11; 408 4; 409 1; 
 416 1; 418 3; 419 2; 420 2; 421 10; 
 422 4; 423 2; 430 2; 444 2; 446 2; 
 448 3; 459 2; 460 4; 461 3; 462 2; 
 468 2; 476 2; 478 5; 479 3; 483 5; 
 484 7; 485 3; 486 2; 496 3; 497 2; 
 507 2; 508 22; 509 19; 510 8; 511 3; 
 533 2; 534 8; 535 30; 536 256; 537 123; 
 538 54; 539 18; 540 5; 547 1; 548 15; 
 549 141; 550 109; 551 53; 552 21; 553 7; 
 554 2; 555 1; 556 8; 557 4; 558 2; 

Name: M000612_A356003-101-xxx_NA_1046359,44_PRED_MDN35_FAME_Zeatin, 9-beta-ribofuranosyl-, trans- (5TMS) RI not applicable
Synon: MST N: Zeatin, 9-beta-ribofuranosyl-, trans- (5TMS) RI not applicable
Synon: RI: 1046359,44
Synon: RI MDN35 FAME: PRED
Synon: MST: A356003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A356003-101-xxx_
Synon: MST SEL MASS: 696|622|580|608|274
Synon: METB: M000612_E-, D-_preferred
Synon: METB N: 9-(beta-D-Ribofuranosyl)-trans-zeatin
Synon: METB N: trans-Zeatin-riboside
Synon: METB N: Zeatin, 9-beta-ribofuranosyl-
Synon: METB N: Zeatin, 9-beta-ribofuranosyl-, trans-
Synon: METB N: Zeatinribonucleoside
Synon: METB CAS: 6025-53-2
Synon: METB KEGG: C16431
Synon: METB InChI: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
Synon: METB InChIKey: GOSWTRUMMSCNCW-HNNGNKQASA-N
Synon: METB CLASS: Nucleoside (Cytokinin)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d4e39a52-9343-40b9-95f5-4d60d8895229.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C30H61N5O5Si5
MW: 712,264
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2958
Num Peaks: 289
 85 67; 86 28; 87 38; 88 15; 89 94; 
 90 8; 91 11; 92 24; 93 25; 94 24; 
 95 20; 96 5; 97 55; 98 21; 99 73; 
 100 36; 101 133; 102 24; 103 1000; 104 103; 
 105 57; 106 13; 107 12; 108 11; 109 19; 
 110 7; 111 60; 112 12; 113 80; 114 21; 
 115 195; 116 60; 117 181; 118 23; 119 65; 
 120 23; 121 34; 122 9; 123 29; 124 10; 
 125 27; 126 15; 127 34; 128 8; 129 257; 
 130 41; 131 135; 132 32; 133 198; 134 37; 
 135 34; 136 21; 137 13; 138 27; 139 12; 
 140 15; 141 97; 142 26; 143 131; 144 27; 
 145 44; 146 20; 150 35; 151 23; 152 9; 
 153 32; 154 14; 155 34; 156 168; 157 135; 
 158 48; 159 49; 160 38; 161 25; 162 14; 
 163 15; 164 43; 165 91; 166 19; 167 8; 
 168 1; 169 131; 170 24; 171 30; 172 17; 
 173 45; 174 40; 175 83; 176 22; 177 45; 
 178 19; 179 15; 180 10; 181 14; 182 3; 
 183 8; 184 6; 185 33; 186 23; 187 18; 
 188 18; 189 99; 190 31; 191 83; 192 265; 
 193 63; 194 16; 195 4; 196 4; 197 4; 
 198 19; 199 21; 200 187; 201 34; 202 20; 
 203 14; 204 27; 205 29; 206 71; 207 22; 
 208 38; 209 9; 210 4; 212 1; 214 7; 
 215 16; 216 14; 217 171; 218 59; 219 41; 
 220 85; 221 31; 222 10; 223 8; 224 3; 
 228 6; 229 18; 230 80; 231 55; 232 585; 
 233 139; 234 40; 235 11; 236 34; 237 10; 
 238 3; 239 1; 240 3; 242 28; 243 70; 
 244 41; 245 74; 246 30; 247 19; 248 12; 
 249 9; 250 10; 251 7; 252 2; 253 8; 
 255 6; 256 27; 257 30; 258 131; 259 117; 
 260 380; 261 88; 262 27; 263 12; 264 45; 
 265 21; 266 13; 267 3; 268 1; 270 5; 
 271 23; 272 542; 273 388; 274 626; 275 147; 
 276 33; 277 9; 278 9; 279 7; 280 12; 
 281 3; 286 9; 288 3; 289 4; 290 8; 
 291 6; 292 9; 293 4; 294 1; 295 3; 
 298 2; 299 1; 300 4; 301 2; 302 15; 
 303 6; 304 25; 305 12; 306 20; 307 7; 
 308 4; 309 1; 311 3; 312 1; 314 11; 
 315 3; 316 3; 317 3; 318 5; 319 3; 
 320 5; 321 4; 322 4; 328 2; 330 1; 
 332 24; 333 7; 334 8; 335 6; 336 1; 
 342 1; 343 1; 344 1; 345 7; 346 44; 
 347 19; 348 65; 349 23; 350 8; 351 1; 
 360 4; 361 7; 362 105; 363 35; 364 17; 
 365 2; 373 2; 374 14; 375 6; 376 1; 
 387 6; 388 28; 389 7; 390 3; 392 8; 
 393 3; 395 2; 401 2; 402 3; 403 1; 
 404 1; 417 1; 420 2; 421 2; 427 1; 
 431 1; 432 1; 434 4; 435 2; 436 3; 
 437 1; 446 1; 459 2; 462 3; 463 1; 
 464 2; 477 1; 478 7; 479 4; 492 1; 
 493 2; 505 1; 522 2; 531 1; 535 1; 
 541 1; 552 1; 578 3; 579 19; 580 55; 
 581 43; 582 21; 583 11; 584 1; 

Name: M000000_A356005-101-xxx_NA_1160576,25_PRED_MDN35_FAME_Maltotriose_1_xTMS
Synon: MST N: Maltotriose_1_xTMS
Synon: RI: 1160576,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A356005-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A356005-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cc61bf85-dc29-42b3-8bd1-7e908c847e29.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2959
Num Peaks: 314
 70 14; 76 12; 77 9; 78 2; 79 5; 
 81 34; 82 6; 83 9; 85 20; 86 8; 
 87 19; 89 87; 90 8; 91 9; 92 2; 
 93 2; 94 2; 95 3; 97 11; 98 3; 
 100 62; 101 47; 103 660; 104 44; 105 55; 
 107 8; 108 2; 109 5; 110 2; 111 5; 
 113 16; 114 12; 115 17; 117 314; 118 22; 
 119 23; 120 3; 121 3; 122 2; 123 2; 
 125 3; 127 19; 129 223; 130 41; 131 70; 
 133 140; 134 25; 135 28; 136 5; 137 2; 
 139 2; 140 3; 141 6; 142 16; 143 31; 
 144 2; 145 37; 150 6; 151 3; 152 3; 
 153 3; 155 28; 157 39; 158 9; 160 198; 
 161 27; 162 11; 163 20; 164 3; 165 3; 
 166 2; 167 5; 169 69; 170 8; 171 14; 
 172 12; 173 19; 174 6; 175 16; 177 19; 
 178 2; 179 6; 180 2; 181 3; 183 11; 
 184 2; 185 5; 186 5; 187 5; 189 136; 
 191 264; 192 44; 193 58; 194 11; 195 8; 
 196 2; 197 2; 199 12; 201 25; 204 1000; 
 205 532; 206 148; 207 115; 208 20; 209 11; 
 210 9; 211 3; 212 2; 213 2; 215 19; 
 217 410; 218 98; 219 45; 221 62; 222 11; 
 223 8; 224 2; 225 2; 227 5; 229 23; 
 230 25; 231 64; 232 20; 233 23; 234 6; 
 235 5; 237 2; 239 3; 240 3; 241 8; 
 243 108; 244 25; 245 23; 246 11; 247 11; 
 248 6; 249 5; 251 9; 252 2; 253 8; 
 254 3; 255 6; 256 5; 257 14; 258 3; 
 259 16; 260 5; 261 3; 262 17; 263 6; 
 265 14; 266 2; 267 16; 268 8; 269 11; 
 271 100; 272 23; 273 17; 274 5; 275 3; 
 276 3; 277 3; 278 3; 279 3; 281 31; 
 282 8; 283 8; 284 2; 285 3; 286 3; 
 287 2; 289 19; 291 30; 292 8; 293 5; 
 295 3; 296 2; 297 2; 298 2; 300 9; 
 301 2; 302 2; 303 3; 305 51; 306 19; 
 307 9; 308 3; 309 2; 311 3; 313 8; 
 314 2; 317 22; 318 2; 319 51; 320 14; 
 321 6; 322 2; 323 2; 325 6; 327 16; 
 328 6; 329 2; 331 37; 332 19; 333 12; 
 334 3; 335 2; 337 2; 341 17; 342 6; 
 343 8; 344 3; 345 11; 346 5; 347 5; 
 348 2; 349 2; 355 16; 356 5; 357 5; 
 358 5; 359 8; 361 324; 362 90; 363 51; 
 364 8; 365 5; 367 2; 369 2; 371 3; 
 373 3; 374 2; 375 2; 376 2; 377 3; 
 378 2; 379 3; 383 2; 385 5; 386 2; 
 387 8; 388 3; 389 2; 390 3; 391 2; 
 392 2; 393 3; 394 2; 399 2; 401 12; 
 402 5; 403 5; 404 2; 405 2; 407 3; 
 408 2; 415 11; 416 3; 417 3; 420 2; 
 421 2; 429 5; 430 3; 431 2; 432 2; 
 433 2; 435 5; 436 2; 437 2; 445 2; 
 447 2; 448 3; 449 3; 451 17; 452 5; 
 453 3; 459 2; 461 8; 462 3; 463 2; 
 464 3; 473 2; 475 11; 476 5; 477 3; 
 478 2; 480 23; 481 8; 482 5; 489 8; 
 490 3; 491 2; 495 2; 503 2; 504 2; 
 510 3; 521 3; 522 2; 535 6; 536 3; 
 537 2; 538 2; 539 3; 540 2; 549 6; 
 550 5; 551 2; 552 2; 563 5; 564 2; 
 565 2; 566 2; 568 2; 570 2; 

Name: M000000_A357001-101-xxx_NA_1160234,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1160234,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A357001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A357001-101-xxx_
Synon: MST SEL MASS: 189|203|320|483|585
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/d70bd21a-b291-4a0d-a394-1269b683cfda.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2960
Num Peaks: 58
 81 137; 83 53; 91 74; 95 150; 105 121; 
 107 120; 109 119; 117 99; 119 228; 120 30; 
 121 106; 123 84; 129 163; 131 100; 133 187; 
 135 126; 137 49; 145 104; 157 47; 159 68; 
 160 20; 161 74; 163 102; 164 23; 171 27; 
 173 126; 175 131; 177 51; 187 267; 189 1000; 
 190 496; 191 332; 192 84; 199 25; 201 66; 
 202 170; 203 439; 204 74; 205 28; 211 27; 
 215 30; 219 259; 220 57; 257 35; 279 83; 
 292 61; 293 23; 306 125; 307 66; 308 45; 
 309 27; 320 141; 321 40; 393 26; 483 79; 
 484 35; 585 40; 586 16; 

Name: M000196_A357002-101-xxx_NA_1164999,75_PRED_MDN35_FAME_Phylloquinone (2TMS)
Synon: MST N: Phylloquinone (2TMS)
Synon: RI: 1164999,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A357002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A357002-101-xxx_
Synon: MST SEL MASS: 369|594|579|505|354
Synon: METB: M000196_(2E,7R,11R)-_preferred
Synon: METB N: (2-Methyl-3-phytyl-1,4-naphthoquinone
Synon: METB N: 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione
Synon: METB N: 2-Methyl-3-phytyl-1,4-naphthoquinone
Synon: METB N: Phyllodihydroquinone
Synon: METB N: Phyllohydroquinone
Synon: METB N: phylloquinone
Synon: METB N: Phylloquinone
Synon: METB N: Phytonadione
Synon: METB N: Vitamin K1
Synon: METB N: Vitamin- K1
Synon: METB CAS: 84-80-0
Synon: METB KEGG: C02059
Synon: METB MAPMAN: Vitamin K1
Synon: METB InChI: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
Synon: METB InChIKey: MBWXNTAXLNYFJB-NKFFZRIASA-N
Synon: METB CLASS: Terpenoid (Quinone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cb16b9f3-e6a8-4328-bd6e-a529f9b1c1b8.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C37H62O2Si2
MW: 595,059
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2961
Num Peaks: 194
 70 39; 71 464; 72 39; 76 39; 79 33; 
 81 72; 82 6; 83 66; 84 6; 85 110; 
 86 6; 87 6; 89 11; 91 17; 93 55; 
 95 44; 96 6; 97 28; 99 11; 101 6; 
 103 11; 105 11; 107 22; 109 17; 111 11; 
 113 6; 115 6; 117 44; 118 6; 119 6; 
 121 22; 123 6; 124 6; 129 6; 131 6; 
 133 17; 135 11; 141 6; 150 6; 151 6; 
 152 11; 153 6; 163 11; 164 6; 165 28; 
 166 6; 176 6; 177 6; 178 33; 179 28; 
 181 6; 189 17; 190 6; 191 28; 192 11; 
 193 28; 195 6; 201 6; 202 17; 203 17; 
 204 6; 205 28; 206 11; 207 105; 208 22; 
 209 6; 213 6; 215 11; 216 6; 217 11; 
 219 22; 220 11; 221 33; 222 6; 223 11; 
 227 11; 229 11; 230 6; 231 6; 233 11; 
 234 6; 235 22; 236 6; 237 28; 238 11; 
 239 11; 241 11; 243 11; 247 6; 249 22; 
 250 28; 251 28; 252 11; 253 17; 254 6; 
 255 6; 257 6; 261 6; 263 28; 264 33; 
 265 50; 266 39; 267 33; 268 11; 272 6; 
 273 6; 275 6; 277 28; 278 17; 279 99; 
 280 72; 281 72; 282 22; 283 17; 285 6; 
 286 6; 287 6; 288 6; 289 6; 291 11; 
 292 11; 293 199; 294 88; 295 50; 296 22; 
 297 11; 299 6; 300 6; 301 11; 302 17; 
 303 11; 304 6; 305 17; 306 17; 307 22; 
 308 11; 309 11; 310 6; 311 6; 313 6; 
 314 6; 315 17; 316 28; 318 17; 319 6; 
 320 6; 321 6; 322 6; 323 11; 324 6; 
 325 6; 328 6; 329 6; 331 55; 332 17; 
 333 6; 337 6; 338 22; 339 28; 340 11; 
 341 33; 342 22; 343 11; 352 11; 353 44; 
 354 470; 355 221; 356 88; 357 22; 367 17; 
 368 72; 369 1000; 370 403; 371 155; 372 33; 
 373 6; 382 6; 383 17; 384 11; 503 17; 
 504 144; 505 166; 506 83; 507 28; 508 6; 
 578 17; 579 94; 580 94; 581 11; 593 22; 
 594 138; 595 133; 596 55; 597 11; 

Name: M000269_A358001-101-xxx_NA_2028108,62_PRED_MDN35_FAME_Maltotriose (1MEOX) (11TMS) BP
Synon: MST N: Maltotriose (1MEOX) (11TMS) BP
Synon: RI: 2028108,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A358001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A358001-101-xxx_
Synon: MST SEL MASS: 204|361|217|271|169
Synon: METB: M000269_D-_preferred
Synon: METB N: alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-1,4-alpha-D-glucopyranosyl-1,4-D-glucose
Synon: METB N: alpha-maltotriose
Synon: METB N: Amylotriose
Synon: METB N: maltotriose
Synon: METB N: Maltotriose
Synon: METB N: Maltotriose 11TMS/1MeOx BP
Synon: METB N: O-a-DD-Glucopyranosyl-(1®4)-O-a-D-glucopyranosyl-(1®4)-D-glucose
Synon: METB N: O-alpha-DD-Glucopyranosyl-(1->4)-O-alpha-D-glucopyranosyl-(1->4)-D-glucose
Synon: METB CAS: 1109-28-0
Synon: METB KEGG: C00420
Synon: METB MAPMAN: Maltotriose
Synon: METB InChI: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1
Synon: METB InChIKey: FYGDTMLNYKFZSV-PXXRMHSHSA-N
Synon: METB CLASS: Sugar (Trisaccharide)
Synon: METB: M000269_DL-_correct
Synon: METB N: alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp
Synon: METB N: alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
Synon: METB N: alpha-D-glucopyranosyl-1,4-alpha-D-glucopyranosyl-1,4-D-glucose
Synon: METB N: alpha-maltotriose
Synon: METB N: Amylotriose
Synon: METB N: maltotriose
Synon: METB N: Maltotriose
Synon: METB N: Maltotriose 11TMS/1MeOx BP
Synon: METB N: O-a-DD-Glucopyranosyl-(1®4)-O-a-D-glucopyranosyl-(1®4)-D-glucose
Synon: METB N: O-alpha-DD-Glucopyranosyl-(1->4)-O-alpha-D-glucopyranosyl-(1->4)-D-glucose
Synon: METB MAPMAN: Maltotriose
Synon: METB InChI: InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2
Synon: METB InChIKey: RXVWSYJTUUKTEA-UHFFFAOYSA-N
Synon: METB CLASS: Sugar (Trisaccharide)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8370e57e-cb9f-4d0b-aff8-241b4e0402db.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C52H123NO16Si11
MW: 1.327,472
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2962
Num Peaks: 178
 76 12; 81 48; 83 13; 85 14; 86 5; 
 87 10; 89 77; 90 6; 91 12; 93 2; 
 95 6; 96 7; 97 26; 98 4; 99 13; 
 100 29; 101 37; 103 411; 104 37; 105 33; 
 109 28; 111 12; 113 13; 114 8; 115 9; 
 117 234; 118 20; 119 19; 123 3; 125 3; 
 126 4; 127 13; 129 264; 130 39; 131 56; 
 132 34; 133 98; 134 11; 135 25; 139 5; 
 141 11; 142 18; 143 53; 145 31; 150 6; 
 151 7; 153 9; 155 47; 157 66; 158 12; 
 159 15; 160 76; 161 20; 162 4; 163 16; 
 167 5; 169 192; 170 32; 171 29; 172 9; 
 173 19; 174 5; 175 11; 177 10; 178 3; 
 181 4; 182 3; 183 23; 185 7; 186 5; 
 187 6; 189 82; 191 175; 192 31; 193 40; 
 194 7; 195 7; 196 4; 197 4; 198 2; 
 199 27; 200 6; 201 12; 204 1000; 205 299; 
 206 112; 207 82; 208 14; 209 13; 210 7; 
 211 4; 215 12; 217 382; 218 86; 219 44; 
 221 51; 222 10; 223 9; 227 4; 229 22; 
 230 24; 231 56; 232 19; 233 26; 234 7; 
 235 7; 241 10; 243 110; 244 30; 245 30; 
 246 11; 247 14; 248 4; 255 5; 257 20; 
 258 5; 259 27; 260 9; 261 5; 262 4; 
 265 8; 268 10; 269 7; 271 189; 272 46; 
 273 36; 274 9; 275 6; 276 3; 281 24; 
 283 7; 285 3; 289 39; 290 11; 291 15; 
 292 5; 293 4; 300 14; 301 4; 302 2; 
 304 3; 305 33; 306 10; 307 9; 313 5; 
 317 14; 318 7; 319 55; 320 16; 321 8; 
 331 28; 332 19; 333 10; 334 4; 343 6; 
 345 7; 346 4; 347 5; 355 22; 358 7; 
 359 12; 361 613; 362 198; 363 99; 364 22; 
 365 6; 373 3; 376 3; 390 10; 391 4; 
 392 3; 435 4; 450 4; 451 19; 452 7; 
 453 5; 480 5; 481 3; 

Name: M000250_A358002-101-xxx_NA_1173646,12_PRED_MDN35_FAME_Oleanolic acid (2TMS)
Synon: MST N: Oleanolic acid (2TMS)
Synon: RI: 1173646,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A358002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A358002-101-xxx_
Synon: MST SEL MASS: 203|320|482|585|189
Synon: METB: M000250_(3.beta.)-_preferred
Synon: METB N: 3beta-hydroxyolean-12-en-28-oic acid
Synon: METB N: Astrantiagenin C
Synon: METB N: Caryophyllin
Synon: METB N: Giganteumgenin C
Synon: METB N: Olean-12-en-28-oic acid, 3-hydroxy-, (3-beta-)-
Synon: METB N: Oleanic acid
Synon: METB N: oleanolic acid
Synon: METB N: Oleanolic acid
Synon: METB N: Virgaureagenin B
Synon: METB CAS: 508-02-1
Synon: METB KEGG: C17148
Synon: METB MAPMAN: Oleanolate
Synon: METB InChI: InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
Synon: METB InChIKey: MIJYXULNPSFWEK-GTOFXWBISA-N
Synon: METB CLASS: Terpenoid (Ursolic Acids)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3b74d3a7-63b2-4ad8-8ee6-611115854ceb.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C36H64O3Si2
MW: 601,064
CAS#: NA
Comment: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2963
Num Peaks: 177
 70 13; 71 21; 76 30; 77 47; 79 88; 
 81 176; 82 14; 83 51; 84 6; 85 11; 
 89 15; 91 111; 93 128; 95 189; 96 19; 
 97 24; 99 7; 101 18; 103 34; 105 163; 
 106 30; 107 130; 108 21; 109 100; 110 10; 
 111 10; 113 6; 115 28; 117 95; 119 194; 
 120 37; 121 96; 122 20; 123 45; 124 4; 
 125 4; 127 8; 129 224; 130 39; 131 128; 
 132 61; 133 190; 134 38; 135 74; 136 17; 
 137 28; 138 4; 141 14; 143 88; 144 27; 
 145 88; 146 50; 150 9; 151 12; 153 4; 
 155 20; 157 59; 158 16; 159 60; 160 17; 
 161 51; 162 11; 163 48; 164 12; 165 7; 
 167 5; 169 16; 170 7; 171 31; 173 100; 
 174 22; 175 99; 176 25; 177 44; 178 9; 
 179 5; 181 5; 183 17; 184 4; 185 19; 
 187 134; 189 415; 190 260; 191 118; 192 18; 
 193 7; 195 6; 196 4; 197 9; 199 18; 
 202 667; 203 1000; 204 153; 205 20; 207 11; 
 209 7; 211 22; 212 6; 213 21; 214 8; 
 215 38; 216 12; 217 10; 219 62; 220 12; 
 223 5; 225 10; 226 3; 227 13; 228 4; 
 229 14; 230 7; 231 5; 237 4; 239 8; 
 241 17; 242 6; 243 8; 245 3; 247 4; 
 251 4; 253 5; 254 3; 255 20; 256 19; 
 257 17; 258 4; 259 3; 263 3; 265 3; 
 267 5; 268 3; 269 7; 270 4; 271 3; 
 276 9; 277 6; 279 48; 280 14; 281 7; 
 283 3; 291 4; 292 22; 293 10; 294 3; 
 295 3; 305 4; 306 44; 307 27; 308 15; 
 309 9; 310 3; 320 257; 321 67; 322 19; 
 323 5; 349 3; 353 5; 377 11; 378 3; 
 379 3; 391 4; 392 7; 393 13; 394 4; 
 413 6; 467 7; 468 3; 482 128; 483 81; 
 484 27; 485 6; 495 4; 510 5; 585 40; 
 586 20; 587 8; 

Name: M000196_A358003-101-xxx_NA_1166972,38_PRED_MDN35_FAME_Phyllohydroquinone (2TMS)
Synon: MST N: Phyllohydroquinone (2TMS)
Synon: RI: 1166972,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A358003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A358003-101-xxx_
Synon: MST SEL MASS: 369|595|580|522|341
Synon: METB: M000196_(2E,7R,11R)-_preferred
Synon: METB N: (2-Methyl-3-phytyl-1,4-naphthoquinone
Synon: METB N: 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione
Synon: METB N: 2-Methyl-3-phytyl-1,4-naphthoquinone
Synon: METB N: Phyllodihydroquinone
Synon: METB N: Phyllohydroquinone
Synon: METB N: phylloquinone
Synon: METB N: Phylloquinone
Synon: METB N: Phytonadione
Synon: METB N: Vitamin K1
Synon: METB N: Vitamin- K1
Synon: METB CAS: 84-80-0
Synon: METB KEGG: C02059
Synon: METB MAPMAN: Vitamin K1
Synon: METB InChI: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
Synon: METB InChIKey: MBWXNTAXLNYFJB-NKFFZRIASA-N
Synon: METB CLASS: Terpenoid (Quinone)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b986a209-14a6-4620-8e34-eeb4a63ece81.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C37H64O2Si2
MW: 597,075
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2964
Num Peaks: 279
 70 110; 71 1000; 72 100; 76 70; 77 340; 
 78 50; 79 70; 80 10; 81 250; 82 30; 
 83 270; 84 30; 85 240; 86 20; 87 10; 
 88 20; 89 30; 90 10; 91 50; 92 10; 
 93 50; 95 140; 96 20; 97 170; 98 20; 
 99 40; 101 10; 103 20; 104 10; 105 30; 
 107 20; 108 10; 109 70; 110 140; 111 100; 
 112 10; 113 20; 115 30; 117 50; 118 20; 
 119 20; 121 10; 123 30; 125 30; 126 10; 
 127 30; 128 40; 129 10; 131 10; 133 30; 
 134 220; 135 30; 136 10; 137 10; 139 30; 
 140 160; 141 30; 143 10; 145 10; 150 10; 
 151 20; 152 40; 153 20; 154 10; 155 10; 
 163 10; 164 10; 165 70; 166 20; 167 10; 
 168 10; 169 10; 176 10; 177 10; 178 50; 
 179 50; 180 10; 181 40; 182 10; 183 10; 
 184 50; 185 20; 189 20; 190 10; 191 30; 
 192 20; 193 80; 194 20; 195 30; 196 20; 
 197 20; 198 10; 199 10; 200 10; 201 20; 
 202 10; 203 10; 205 30; 206 10; 207 360; 
 208 70; 209 30; 210 10; 211 20; 213 30; 
 214 10; 215 20; 216 10; 217 20; 219 30; 
 220 10; 221 60; 222 20; 223 50; 224 10; 
 225 10; 226 10; 227 30; 228 10; 229 40; 
 230 10; 231 10; 233 10; 234 10; 235 30; 
 236 10; 237 90; 238 30; 239 30; 240 10; 
 241 40; 242 40; 243 40; 244 30; 245 30; 
 246 10; 247 10; 249 20; 250 30; 251 70; 
 252 30; 253 110; 254 40; 255 50; 256 20; 
 257 30; 258 30; 259 30; 263 20; 264 30; 
 265 60; 266 50; 267 100; 268 50; 269 800; 
 270 580; 271 180; 272 50; 273 20; 277 10; 
 278 10; 279 60; 280 90; 281 120; 282 80; 
 283 80; 284 40; 285 40; 286 30; 287 20; 
 288 30; 289 20; 290 10; 291 30; 292 10; 
 293 100; 294 50; 295 70; 296 70; 297 140; 
 298 50; 299 40; 300 30; 301 50; 302 50; 
 303 30; 304 30; 305 30; 306 10; 307 20; 
 308 10; 309 30; 310 30; 311 40; 312 30; 
 313 20; 314 20; 315 60; 316 50; 317 270; 
 318 90; 319 40; 320 10; 321 10; 322 10; 
 323 10; 324 10; 325 30; 326 30; 327 30; 
 328 20; 329 20; 330 20; 331 90; 332 30; 
 333 10; 337 10; 338 30; 339 40; 340 30; 
 341 170; 342 170; 343 110; 344 50; 345 10; 
 352 20; 353 40; 354 260; 355 160; 356 90; 
 357 80; 358 40; 359 10; 366 10; 367 20; 
 368 120; 369 630; 370 270; 371 120; 372 40; 
 373 10; 381 10; 382 20; 383 50; 384 30; 
 385 20; 386 50; 387 10; 413 10; 438 10; 
 440 10; 441 10; 442 30; 443 10; 456 10; 
 504 20; 505 40; 506 20; 507 10; 510 10; 
 521 50; 522 350; 523 340; 524 130; 525 40; 
 526 10; 579 50; 580 120; 581 450; 582 430; 
 583 190; 584 70; 585 10; 593 10; 594 60; 
 595 60; 596 50; 597 20; 598 10; 

Name: M000000_A358004-101-xxx_NA_1166528_PRED_MDN35_FAME_Maltotriose_2_xTMS
Synon: MST N: Maltotriose_2_xTMS
Synon: RI: 1166528
Synon: RI MDN35 FAME: PRED
Synon: MST: A358004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A358004-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/01239e60-7d12-46a6-b80b-ba01c8b686b9.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2965
Num Peaks: 244
 70 7; 76 7; 77 5; 78 1; 79 3; 
 81 23; 82 4; 83 3; 84 1; 85 12; 
 86 4; 87 11; 89 71; 90 4; 91 7; 
 94 1; 95 1; 96 1; 97 5; 98 4; 
 99 5; 100 35; 101 28; 103 506; 104 33; 
 105 28; 106 3; 107 1; 109 3; 110 1; 
 111 4; 113 5; 114 8; 115 9; 117 221; 
 118 13; 119 17; 120 1; 121 1; 125 1; 
 126 3; 127 9; 129 147; 130 24; 131 54; 
 132 25; 133 72; 134 15; 135 16; 136 3; 
 139 1; 141 7; 142 13; 143 21; 144 1; 
 145 31; 150 4; 151 4; 152 1; 153 3; 
 155 20; 157 25; 158 5; 160 106; 161 19; 
 162 4; 163 13; 164 1; 165 1; 167 1; 
 169 41; 170 5; 171 11; 172 4; 173 13; 
 174 3; 175 11; 177 13; 178 3; 179 3; 
 180 1; 183 7; 184 1; 185 3; 186 3; 
 187 3; 189 120; 191 244; 192 36; 193 35; 
 194 1; 195 4; 196 1; 197 1; 199 8; 
 201 9; 204 1000; 205 426; 206 130; 207 84; 
 208 12; 209 7; 210 3; 211 1; 212 1; 
 214 1; 215 11; 217 316; 218 72; 219 35; 
 220 3; 221 46; 222 8; 223 7; 224 1; 
 227 1; 228 1; 229 15; 230 16; 231 35; 
 232 11; 233 21; 234 7; 235 17; 236 4; 
 237 1; 238 1; 239 1; 241 5; 243 67; 
 244 12; 245 16; 246 5; 247 5; 249 3; 
 251 4; 252 1; 253 3; 254 1; 255 3; 
 257 8; 258 1; 259 8; 260 3; 261 1; 
 262 1; 263 3; 265 8; 267 8; 268 4; 
 269 3; 271 55; 272 11; 273 20; 274 5; 
 275 1; 277 1; 278 3; 279 1; 281 19; 
 282 4; 283 4; 284 1; 285 1; 287 1; 
 288 1; 289 11; 291 24; 292 5; 293 4; 
 294 1; 295 1; 297 1; 300 3; 301 1; 
 303 1; 305 33; 306 13; 307 5; 308 1; 
 311 1; 313 3; 317 11; 318 4; 319 25; 
 320 7; 321 3; 322 1; 325 3; 327 5; 
 328 1; 329 1; 331 20; 332 9; 333 7; 
 334 3; 341 8; 342 3; 343 3; 344 1; 
 345 4; 346 1; 347 4; 348 1; 355 8; 
 356 3; 357 1; 358 1; 359 3; 361 130; 
 362 33; 363 21; 364 4; 365 1; 371 1; 
 373 1; 376 1; 379 1; 385 1; 387 3; 
 390 1; 391 1; 393 1; 399 1; 401 4; 
 402 1; 403 1; 405 1; 407 1; 415 3; 
 416 1; 417 1; 429 1; 435 1; 450 1; 
 451 3; 452 1; 461 3; 475 3; 476 1; 
 489 1; 521 1; 535 1; 549 1; 

Name: M000000_A359001-101-xxx_NA_1166908_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1166908
Synon: RI MDN35 FAME: PRED
Synon: MST: A359001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A359001-101-xxx_
Synon: MST SEL MASS: 217|271|243|157|129
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e5a861a3-e282-4382-8192-bcc0af7fe3d1.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2966
Num Peaks: 10
 103 972; 117 372; 129 814; 133 331; 157 207; 
 189 179; 217 1000; 218 234; 243 228; 271 310; 

Name: M000000_A359002-101-xxx_NA_1165245,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1165245,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A359002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A359002-101-xxx_
Synon: MST SEL MASS: 441|91|191|324|105
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/db68c124-7c81-434f-9c05-214e346fc461.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2967
Num Peaks: 43
 91 405; 105 270; 107 135; 117 135; 119 270; 
 131 203; 132 135; 133 135; 135 135; 159 203; 
 161 135; 163 135; 175 270; 177 135; 179 68; 
 189 135; 191 865; 192 68; 197 68; 205 135; 
 207 797; 211 270; 219 135; 220 676; 235 68; 
 249 68; 267 68; 269 68; 281 68; 295 68; 
 305 135; 308 135; 321 338; 322 68; 324 473; 
 345 68; 361 68; 377 68; 417 68; 441 1000; 
 442 270; 495 68; 551 68; 

Name: M000570_A360001-101-xxx_NA_1169072,88_PRED_MDN35_FAME_Hexatriacontane, n-
Synon: MST N: Hexatriacontane, n-
Synon: RI: 1169072,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A360001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A360001-101-xxx_
Synon: MST SEL MASS: 71|85|99|113|506
Synon: METB: M000570_n-_preferred
Synon: METB N: 2,3,5-Trifluorobenzaldehyde
Synon: METB N: Hexatriacontane
Synon: METB N: Hexatriacontane, n-
Synon: METB CAS: 630-06-8
Synon: METB InChI: InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
Synon: METB InChIKey: YDLYQMBWCWFRAI-UHFFFAOYSA-N
Synon: METB CLASS: Alkane
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2994bc5d-52be-44f8-9824-0253a3bd2243.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C36H74
MW: 506,974
CAS#: 630-06-8
Comment: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2968
Num Peaks: 142
 70 159; 71 1000; 72 55; 77 3; 78 1; 
 79 8; 80 4; 81 37; 82 73; 83 239; 
 84 87; 85 670; 86 43; 87 1; 91 1; 
 93 2; 94 1; 95 17; 96 50; 97 216; 
 98 61; 99 267; 100 20; 101 1; 105 1; 
 108 1; 109 6; 110 24; 111 110; 112 44; 
 113 171; 114 14; 122 1; 123 4; 124 17; 
 125 58; 126 34; 127 116; 128 11; 136 1; 
 137 3; 138 12; 139 28; 140 27; 141 84; 
 142 9; 143 1; 151 1; 152 8; 153 17; 
 154 21; 155 62; 156 7; 157 1; 165 1; 
 166 5; 167 11; 168 18; 169 47; 170 7; 
 171 1; 180 4; 181 7; 182 14; 183 37; 
 184 5; 194 3; 195 5; 196 11; 197 28; 
 198 4; 208 3; 209 4; 210 9; 211 23; 
 212 4; 213 1; 222 2; 223 2; 224 8; 
 225 18; 226 3; 236 2; 237 2; 238 6; 
 239 15; 240 3; 250 1; 251 1; 252 5; 
 253 12; 254 2; 264 1; 265 1; 266 4; 
 267 11; 268 2; 278 1; 279 1; 280 3; 
 281 9; 282 2; 293 1; 294 3; 295 7; 
 296 2; 308 2; 309 6; 310 2; 322 2; 
 323 5; 324 2; 336 2; 337 4; 338 2; 
 350 2; 351 4; 352 1; 364 1; 365 3; 
 366 1; 378 1; 379 3; 380 1; 392 1; 
 393 3; 394 1; 406 1; 407 2; 408 1; 
 420 1; 421 2; 422 1; 434 1; 435 2; 
 436 1; 448 1; 449 2; 450 1; 463 1; 
 506 2; 507 1; 

Name: M000000_A361001-101-xxx_NA_1169384,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1169384,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A361001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A361001-101-xxx_
Synon: MST SEL MASS: 316|191|91|367|253
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/32cb56b8-b6ee-4181-9c52-f235317ac3aa.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2969
Num Peaks: 339
 70 212; 76 13; 77 171; 78 58; 79 165; 
 81 93; 82 99; 83 283; 84 56; 87 5; 
 88 8; 89 15; 90 11; 91 1000; 92 78; 
 93 63; 94 20; 95 82; 96 43; 97 129; 
 98 15; 102 14; 103 96; 104 66; 105 526; 
 106 47; 107 254; 108 28; 109 11; 110 9; 
 111 46; 112 16; 115 373; 116 135; 117 508; 
 118 75; 119 408; 120 52; 121 102; 122 17; 
 123 19; 128 228; 129 279; 130 84; 131 457; 
 132 134; 133 198; 134 22; 135 173; 136 14; 
 137 9; 139 10; 140 8; 142 60; 143 159; 
 144 53; 145 102; 146 36; 150 15; 151 8; 
 152 7; 153 23; 154 22; 157 71; 158 35; 
 159 232; 160 40; 161 68; 162 3; 163 129; 
 164 19; 165 33; 171 25; 172 12; 173 54; 
 174 22; 175 21; 176 16; 177 36; 178 68; 
 179 114; 181 8; 182 31; 185 2; 186 3; 
 187 90; 188 45; 189 61; 191 831; 192 123; 
 193 24; 194 33; 195 46; 196 16; 197 119; 
 198 5; 199 6; 200 6; 201 10; 202 8; 
 203 6; 204 5; 205 35; 206 70; 208 25; 
 209 45; 210 32; 211 37; 212 6; 213 28; 
 214 10; 215 46; 216 10; 217 5; 218 11; 
 219 50; 220 60; 221 31; 222 53; 223 13; 
 225 46; 226 5; 227 9; 228 3; 229 14; 
 231 7; 232 4; 233 14; 234 5; 235 68; 
 236 17; 237 118; 238 26; 241 5; 242 1; 
 243 5; 244 5; 245 8; 247 7; 249 17; 
 250 9; 251 80; 252 39; 253 209; 254 29; 
 255 14; 258 3; 259 1; 261 6; 262 1; 
 263 41; 264 5; 265 16; 267 19; 269 6; 
 270 3; 271 13; 272 3; 273 25; 274 5; 
 275 6; 276 3; 277 3; 278 6; 280 6; 
 281 22; 283 2; 284 1; 285 4; 286 3; 
 287 5; 288 6; 289 55; 290 15; 291 195; 
 292 30; 294 8; 295 12; 299 2; 300 1; 
 301 3; 302 15; 303 29; 304 5; 305 53; 
 306 14; 307 15; 308 25; 309 19; 310 6; 
 312 2; 313 9; 314 4; 315 24; 316 686; 
 317 297; 318 14; 319 1; 320 5; 321 34; 
 322 12; 323 10; 324 40; 325 6; 326 2; 
 327 19; 328 2; 329 29; 330 10; 331 38; 
 332 12; 334 2; 337 4; 338 3; 339 10; 
 344 3; 345 24; 346 7; 347 19; 348 8; 
 350 3; 351 9; 352 2; 353 2; 354 1; 
 357 6; 359 7; 361 26; 362 8; 363 3; 
 364 7; 365 14; 366 10; 367 148; 368 42; 
 369 6; 371 1; 373 6; 374 1; 376 5; 
 377 10; 378 6; 379 23; 380 6; 381 23; 
 382 6; 384 3; 385 14; 386 5; 387 15; 
 388 8; 389 3; 391 2; 393 3; 395 4; 
 396 3; 397 3; 399 3; 401 12; 402 7; 
 403 22; 404 8; 406 7; 407 31; 408 14; 
 409 2; 415 5; 416 5; 417 10; 419 4; 
 420 7; 421 8; 422 10; 423 72; 424 27; 
 425 7; 432 3; 433 3; 435 4; 436 6; 
 437 25; 438 9; 439 6; 441 20; 442 5; 
 443 28; 444 12; 447 3; 448 3; 451 2; 
 457 3; 458 7; 459 24; 460 13; 461 5; 
 462 8; 463 13; 464 13; 465 3; 472 2; 
 473 3; 474 4; 475 9; 476 7; 477 7; 
 478 8; 479 47; 480 26; 481 9; 482 2; 
 493 22; 494 13; 495 5; 497 1; 502 2; 
 506 16; 507 25; 508 12; 509 3; 519 4; 
 534 9; 535 50; 536 37; 537 18; 538 3; 
 549 9; 550 8; 569 1; 574 2; 575 15; 
 576 6; 577 4; 589 1; 590 10; 591 25; 
 592 17; 593 5; 594 3; 595 1; 

Name: M000251_A363001-101-xxx_NA_1180017,5_PRED_MDN35_FAME_Ursolic acid (2TMS)
Synon: MST N: Ursolic acid (2TMS)
Synon: RI: 1180017,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A363001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A363001-101-xxx_
Synon: MST SEL MASS: 203|320|482|585|133
Synon: METB: M000251_(3.beta.)-_preferred
Synon: METB N: (3beta)-3-hydroxyurs-12-en-28-oic acid
Synon: METB N: 3beta-Hydroxy-12-ursen-28-ic acid
Synon: METB N: 3beta-hydroxyurs-12-en-28-oic acid
Synon: METB N: malol
Synon: METB N: prunol
Synon: METB N: Urs-12-en-28-oic acid, 3-hydroxy-, (3-beta-)-
Synon: METB N: ursolic acid
Synon: METB N: Ursolic acid
Synon: METB N: urson
Synon: METB CAS: 77-52-1
Synon: METB KEGG: C08988
Synon: METB MAPMAN: Ursolate
Synon: METB InChI: InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
Synon: METB InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Synon: METB CLASS: Terpenoid (Ursolic Acids)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/358e123f-d610-412e-876c-d585e77264ed.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C36H64O3Si2
MW: 601,064
CAS#: NA
Comment: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2970
Num Peaks: 174
 70 20; 71 16; 76 54; 77 77; 79 130; 
 81 237; 82 20; 83 71; 84 8; 85 17; 
 89 26; 91 156; 93 194; 95 266; 96 31; 
 97 30; 99 9; 101 29; 103 48; 105 219; 
 106 37; 107 180; 108 35; 109 133; 110 14; 
 111 11; 115 39; 117 151; 119 341; 120 59; 
 121 133; 122 25; 123 54; 124 6; 125 4; 
 127 11; 129 310; 130 65; 131 162; 133 700; 
 134 93; 135 102; 136 22; 137 37; 138 7; 
 141 18; 143 105; 144 37; 145 123; 146 76; 
 150 10; 151 15; 153 6; 155 23; 157 79; 
 158 22; 159 80; 160 24; 161 68; 162 16; 
 163 43; 164 13; 165 9; 167 5; 169 19; 
 171 45; 173 122; 174 24; 175 105; 176 27; 
 177 44; 178 7; 179 5; 181 8; 183 23; 
 184 7; 185 27; 187 168; 189 469; 190 265; 
 191 117; 192 19; 195 8; 196 4; 197 13; 
 199 26; 202 584; 203 1000; 204 171; 205 23; 
 209 10; 211 29; 212 7; 213 21; 215 46; 
 216 14; 217 14; 218 6; 219 19; 221 7; 
 223 7; 225 12; 226 4; 227 14; 228 5; 
 229 17; 230 7; 231 7; 234 4; 235 4; 
 237 5; 239 9; 241 21; 242 7; 243 10; 
 245 4; 247 7; 249 3; 250 4; 251 5; 
 253 8; 254 7; 255 24; 256 27; 257 19; 
 258 5; 259 3; 263 4; 265 4; 267 6; 
 268 5; 269 9; 270 7; 271 4; 276 4; 
 277 4; 279 83; 280 22; 281 9; 283 5; 
 291 5; 292 17; 293 12; 294 4; 295 4; 
 304 4; 306 43; 307 59; 308 25; 309 9; 
 320 562; 321 149; 322 42; 323 9; 353 4; 
 373 4; 377 16; 378 5; 392 10; 393 16; 
 394 5; 413 8; 467 12; 468 6; 482 71; 
 483 48; 484 17; 485 3; 495 5; 510 8; 
 511 4; 585 49; 586 26; 587 10; 

Name: M000000_A363002-101-xxx_NA_1175355,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1175355,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A363002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A363002-101-xxx_
Synon: MST SEL MASS: 537|75|97|111|125
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1e8dd5ab-4911-43ea-99cc-e230d98b14cb.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2971
Num Peaks: 52
 70 61; 71 397; 76 50; 77 66; 81 69; 
 82 65; 83 320; 84 42; 85 243; 86 16; 
 87 18; 88 8; 89 148; 91 242; 92 24; 
 95 62; 96 38; 97 351; 98 40; 99 114; 
 101 69; 103 307; 104 28; 109 34; 111 196; 
 112 20; 113 72; 115 53; 123 18; 125 106; 
 127 48; 129 63; 139 45; 141 23; 153 29; 
 155 18; 167 22; 171 10; 181 12; 183 18; 
 213 9; 311 14; 381 5; 395 7; 409 7; 
 423 6; 437 5; 522 8; 537 1000; 538 407; 
 539 115; 540 24; 

Name: M000000_A363003-101-xxx_NA_1176922,5_PRED_MDN35_FAME_18|0_16|1_Mycolic_acid_1MeO
Synon: MST N: 18|0_16|1_Mycolic_acid_1MeO
Synon: RI: 1176922,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A363003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A363003-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/5aa7ce04-3db9-42fe-8bee-7387a6ecac02.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2972
Num Peaks: 296
 70 128; 71 252; 72 34; 76 26; 77 19; 
 78 10; 79 80; 80 58; 82 153; 83 719; 
 84 109; 85 192; 86 14; 89 1000; 90 83; 
 91 158; 92 19; 93 66; 94 65; 97 597; 
 98 126; 99 71; 100 17; 101 78; 102 12; 
 103 464; 104 49; 105 83; 106 14; 107 73; 
 108 61; 110 116; 111 308; 112 51; 113 71; 
 114 22; 115 58; 116 26; 117 80; 118 10; 
 119 58; 120 19; 121 116; 124 65; 125 117; 
 126 27; 127 54; 128 17; 129 423; 130 87; 
 131 41; 132 14; 133 491; 134 121; 135 116; 
 136 37; 138 51; 139 51; 140 19; 141 43; 
 142 19; 143 99; 144 17; 145 77; 150 36; 
 151 83; 152 68; 153 39; 154 20; 155 15; 
 156 12; 157 46; 158 9; 162 12; 163 29; 
 164 22; 165 43; 166 56; 167 31; 168 14; 
 169 27; 170 12; 172 12; 173 48; 174 12; 
 175 19; 176 7; 177 14; 178 22; 179 31; 
 180 36; 181 20; 182 10; 184 3; 185 56; 
 186 14; 189 10; 190 3; 195 10; 196 5; 
 197 15; 198 5; 199 43; 200 10; 204 5; 
 205 15; 209 12; 210 9; 211 12; 212 2; 
 213 27; 214 7; 215 71; 218 9; 219 14; 
 220 90; 221 71; 222 44; 223 17; 224 7; 
 225 3; 226 3; 229 58; 230 14; 233 17; 
 234 19; 235 27; 239 9; 240 3; 241 24; 
 245 9; 246 19; 247 32; 255 19; 256 7; 
 258 14; 259 7; 261 19; 262 24; 263 17; 
 264 44; 265 19; 266 3; 269 24; 275 26; 
 276 17; 277 15; 278 12; 280 7; 284 14; 
 287 5; 288 2; 289 14; 293 20; 294 12; 
 295 17; 296 20; 297 32; 298 14; 302 2; 
 304 14; 305 12; 306 9; 307 34; 308 14; 
 309 48; 310 12; 311 32; 313 920; 314 236; 
 315 63; 316 12; 317 15; 318 17; 319 12; 
 320 9; 325 22; 326 9; 334 5; 337 10; 
 348 2; 349 10; 350 5; 351 7; 352 5; 
 353 44; 354 12; 358 2; 363 9; 364 5; 
 365 20; 366 7; 367 20; 368 299; 369 102; 
 370 29; 374 10; 375 7; 376 2; 377 9; 
 378 3; 381 37; 382 12; 383 10; 384 3; 
 385 10; 386 3; 388 9; 389 3; 391 5; 
 392 3; 397 182; 398 54; 399 17; 400 3; 
 402 5; 403 7; 404 3; 405 2; 406 2; 
 407 2; 412 5; 416 3; 417 3; 419 3; 
 420 2; 421 3; 423 3; 424 2; 425 5; 
 426 2; 429 2; 431 3; 432 2; 439 3; 
 442 2; 443 2; 444 3; 445 2; 447 2; 
 452 2; 455 2; 457 9; 458 27; 459 34; 
 460 10; 462 2; 465 2; 469 3; 470 2; 
 471 2; 477 2; 478 2; 479 2; 480 2; 
 481 17; 482 5; 483 2; 484 2; 485 3; 
 486 56; 487 32; 488 5; 489 7; 490 2; 
 491 3; 493 3; 495 17; 496 7; 497 2; 
 504 2; 506 2; 507 2; 508 2; 509 9; 
 510 5; 511 2; 516 2; 517 2; 518 60; 
 519 24; 520 7; 521 3; 523 7; 524 2; 
 525 2; 533 3; 534 2; 536 2; 537 5; 
 539 2; 549 7; 561 24; 562 12; 564 3; 
 566 2; 

Name: M000000_A365001-101-xxx_NA_1180600_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1180600
Synon: RI MDN35 FAME: PRED
Synon: MST: A365001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A365001-101-xxx_
Synon: MST SEL MASS: 217|204|339|328|400
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2e9ee361-b61b-4b1b-a106-fdb3fb4a4040.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2973
Num Peaks: 139
 70 380; 71 475; 72 128; 76 84; 77 101; 
 78 28; 79 235; 80 117; 81 1000; 82 296; 
 83 894; 84 162; 85 291; 86 34; 87 34; 
 89 39; 91 173; 92 34; 93 196; 94 89; 
 95 804; 96 235; 97 670; 98 140; 99 134; 
 101 89; 102 17; 103 346; 104 39; 105 67; 
 106 28; 107 112; 108 45; 109 441; 110 101; 
 111 318; 112 50; 113 67; 114 17; 115 78; 
 116 56; 117 246; 118 34; 119 45; 121 151; 
 122 39; 123 251; 124 56; 125 95; 127 50; 
 128 22; 129 939; 130 140; 131 134; 132 67; 
 133 223; 134 39; 135 156; 136 28; 137 151; 
 138 39; 139 45; 141 39; 142 17; 143 140; 
 144 28; 145 229; 146 39; 150 39; 151 67; 
 152 28; 153 34; 155 61; 156 17; 157 28; 
 158 17; 159 17; 161 34; 163 56; 165 39; 
 166 17; 167 17; 169 50; 170 22; 171 39; 
 173 17; 179 17; 180 22; 183 56; 185 45; 
 186 17; 187 17; 191 190; 192 45; 193 22; 
 195 22; 197 17; 199 22; 201 45; 204 391; 
 205 84; 206 39; 213 17; 215 28; 217 687; 
 218 156; 219 61; 222 17; 227 22; 228 17; 
 229 17; 231 39; 239 17; 241 22; 246 22; 
 247 22; 248 28; 253 28; 255 17; 259 17; 
 260 17; 261 17; 269 17; 273 28; 274 17; 
 302 17; 311 28; 328 67; 329 28; 339 335; 
 340 123; 341 34; 379 22; 400 196; 401 95; 
 402 28; 413 28; 429 45; 430 17; 

Name: M000000_A365002-101-xxx_NA_1178926,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1178926,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A365002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A365002-101-xxx_
Synon: MST SEL MASS: 203|320|570|278|377
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/76092ee2-a38b-4f8f-8ef8-2c0374dab0da.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2974
Num Peaks: 84
 70 42; 81 136; 82 50; 83 105; 85 100; 
 91 60; 93 96; 95 147; 97 93; 103 134; 
 105 153; 106 27; 107 104; 109 90; 111 50; 
 117 135; 119 218; 120 32; 121 92; 123 32; 
 131 124; 132 61; 133 217; 135 60; 143 91; 
 145 147; 155 37; 156 35; 157 57; 158 37; 
 159 88; 160 26; 161 80; 162 40; 163 44; 
 169 61; 170 20; 171 41; 173 146; 175 209; 
 177 64; 183 33; 185 31; 187 231; 188 246; 
 189 255; 190 80; 191 75; 199 35; 200 26; 
 201 100; 202 695; 203 1000; 204 164; 205 25; 
 214 20; 215 47; 217 45; 223 34; 229 22; 
 231 17; 236 16; 240 23; 241 29; 252 27; 
 256 28; 257 35; 276 19; 278 121; 279 37; 
 306 33; 307 23; 320 355; 321 84; 322 36; 
 368 21; 377 70; 378 24; 380 32; 391 26; 
 495 21; 570 91; 571 49; 572 17; 

Name: M000000_A365003-101-xxx_NA_1183088,38_PRED_MDN35_FAME_20|0_14|0_Mycolic_acid_1MeO
Synon: MST N: 20|0_14|0_Mycolic_acid_1MeO
Synon: RI: 1183088,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A365003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A365003-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/01e2d42d-0fdc-4c0b-acaf-f37d72bd341f.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2975
Num Peaks: 284
 70 21; 71 120; 72 12; 76 11; 77 7; 
 79 15; 80 6; 81 89; 82 46; 83 228; 
 84 21; 85 93; 86 8; 87 107; 88 8; 
 89 307; 90 25; 91 72; 93 11; 94 3; 
 95 76; 96 36; 97 199; 98 38; 99 24; 
 100 4; 101 31; 102 5; 103 210; 104 22; 
 105 25; 106 3; 107 10; 108 2; 109 47; 
 111 119; 112 18; 113 16; 114 7; 115 17; 
 116 17; 117 39; 118 3; 119 13; 120 2; 
 121 10; 123 35; 124 8; 125 37; 127 10; 
 128 2; 129 189; 130 29; 131 18; 132 4; 
 133 334; 134 28; 135 16; 136 2; 137 20; 
 138 6; 139 10; 140 3; 142 3; 143 48; 
 144 7; 145 33; 146 152; 151 11; 152 4; 
 153 5; 156 4; 157 10; 159 378; 160 57; 
 161 17; 164 1; 165 4; 167 5; 169 4; 
 170 3; 171 7; 172 5; 173 23; 174 3; 
 176 2; 177 2; 181 3; 182 3; 184 2; 
 185 14; 187 15; 188 7; 190 1; 199 10; 
 200 2; 201 15; 202 8; 203 3; 204 4; 
 205 1; 208 3; 212 1; 213 5; 215 37; 
 216 9; 217 10; 218 2; 220 2; 223 3; 
 225 3; 228 3; 229 13; 230 2; 233 2; 
 234 1; 236 2; 237 4; 238 1; 241 8; 
 242 2; 243 13; 244 4; 245 1; 246 1; 
 248 2; 249 7; 250 4; 252 2; 253 5; 
 255 7; 256 1; 257 14; 258 4; 259 2; 
 260 1; 261 1; 262 1; 264 2; 268 3; 
 269 6; 270 8; 271 15; 275 1; 276 1; 
 277 1; 278 2; 280 1; 281 9; 282 4; 
 284 3; 285 14; 286 5; 287 1; 291 2; 
 292 3; 293 2; 294 1; 296 4; 298 4; 
 299 23; 300 4; 301 3; 303 1; 305 2; 
 306 1; 307 1; 308 1; 309 5; 311 7; 
 313 296; 314 75; 315 20; 316 3; 317 1; 
 321 1; 324 4; 325 7; 326 8; 327 109; 
 328 42; 329 9; 330 2; 331 1; 334 1; 
 337 3; 338 1; 339 22; 341 1000; 342 769; 
 343 222; 344 49; 345 8; 348 1; 351 1; 
 353 2; 354 4; 355 118; 356 35; 358 3; 
 359 1; 365 1; 367 3; 368 2; 369 8; 
 370 95; 371 202; 372 67; 373 18; 375 1; 
 379 2; 381 7; 382 2; 383 15; 384 5; 
 385 4; 386 1; 387 1; 389 1; 392 1; 
 393 2; 394 1; 395 2; 396 1; 397 10; 
 398 3; 399 47; 400 16; 401 9; 402 2; 
 404 1; 407 1; 409 1; 411 3; 413 8; 
 414 3; 417 2; 423 1; 425 2; 429 1; 
 437 1; 439 3; 440 1; 446 1; 447 1; 
 451 1; 453 4; 454 1; 459 2; 460 2; 
 461 2; 467 4; 468 2; 469 2; 470 1; 
 481 4; 482 2; 488 3; 489 5; 495 4; 
 497 1; 504 1; 505 1; 507 1; 509 2; 
 511 1; 519 2; 520 11; 521 3; 522 1; 
 523 2; 524 1; 525 1; 534 1; 536 1; 
 537 1; 538 1; 539 1; 550 3; 551 3; 
 552 2; 553 1; 563 13; 565 3; 

Name: M000000_A366001-101-xxx_NA_1182836,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1182836,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A366001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A366001-101-xxx_
Synon: MST SEL MASS: 200|481|305|391|583
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/514d3b03-1285-4469-bdd7-346ca2f7e274.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2976
Num Peaks: 165
 76 36; 77 46; 79 146; 80 10; 81 241; 
 83 85; 91 154; 93 208; 94 23; 95 254; 
 99 18; 101 21; 103 51; 105 226; 106 28; 
 107 231; 108 26; 109 162; 110 21; 117 197; 
 119 279; 120 64; 121 162; 122 31; 123 77; 
 127 21; 129 344; 131 326; 133 177; 134 51; 
 135 159; 136 26; 137 44; 141 51; 142 31; 
 143 195; 144 79; 145 221; 151 18; 153 13; 
 155 69; 156 26; 157 172; 158 69; 159 169; 
 160 36; 161 108; 163 69; 164 18; 167 18; 
 169 82; 171 436; 172 87; 173 185; 174 67; 
 175 156; 176 36; 177 36; 179 10; 181 26; 
 183 92; 185 282; 186 223; 187 854; 188 274; 
 189 426; 190 315; 191 118; 195 31; 196 10; 
 197 56; 198 15; 200 1000; 201 826; 202 146; 
 203 131; 204 31; 205 21; 209 31; 210 10; 
 211 100; 212 23; 213 74; 214 28; 215 44; 
 216 13; 217 26; 219 15; 221 28; 223 21; 
 224 31; 225 46; 226 13; 227 36; 228 41; 
 229 33; 230 8; 231 8; 233 8; 235 10; 
 236 15; 237 23; 238 10; 239 38; 240 10; 
 241 23; 243 10; 245 23; 246 8; 248 8; 
 251 21; 254 33; 255 46; 256 10; 257 10; 
 259 23; 260 23; 261 31; 262 13; 263 8; 
 267 36; 268 10; 269 8; 274 15; 275 10; 
 277 23; 279 79; 281 41; 285 10; 289 38; 
 290 10; 291 23; 292 18; 293 15; 303 13; 
 304 92; 305 221; 306 79; 307 26; 309 8; 
 317 10; 318 154; 319 54; 320 13; 321 10; 
 329 13; 347 8; 351 8; 357 8; 375 21; 
 390 26; 391 54; 392 15; 411 15; 465 18; 
 466 8; 480 113; 481 151; 482 49; 483 13; 
 493 10; 508 13; 583 54; 584 26; 585 8; 

Name: M000000_A366002-101-xxx_NA_1182258,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1182258,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A366002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A366002-101-xxx_
Synon: MST SEL MASS: 203|320|570|585|278
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4f439a07-5f76-425c-adca-5507ef648bb0.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2977
Num Peaks: 212
 70 4; 76 7; 77 18; 81 106; 82 6; 
 83 23; 89 11; 91 51; 93 93; 94 9; 
 95 103; 96 7; 97 10; 103 82; 105 122; 
 106 20; 107 100; 108 12; 109 67; 110 6; 
 117 92; 119 173; 120 29; 121 85; 122 13; 
 123 20; 127 8; 129 73; 131 131; 133 222; 
 134 36; 135 47; 136 9; 137 9; 138 3; 
 143 85; 144 13; 145 102; 150 13; 151 5; 
 153 3; 155 20; 156 23; 157 48; 158 14; 
 159 72; 160 37; 161 123; 162 30; 163 48; 
 164 6; 165 5; 167 5; 169 40; 170 11; 
 171 32; 173 128; 175 226; 176 33; 177 83; 
 178 12; 179 5; 181 9; 182 5; 183 27; 
 184 3; 185 35; 187 198; 188 135; 189 256; 
 190 100; 191 62; 192 10; 195 20; 196 10; 
 197 16; 198 4; 199 30; 200 24; 202 745; 
 203 1000; 204 145; 205 24; 207 14; 209 17; 
 210 8; 211 13; 212 5; 213 33; 214 12; 
 215 36; 216 7; 217 28; 218 6; 219 5; 
 221 7; 222 6; 223 14; 224 7; 225 10; 
 226 5; 227 16; 228 6; 229 13; 230 7; 
 231 10; 232 5; 233 6; 234 3; 235 6; 
 236 6; 237 8; 239 14; 240 15; 241 23; 
 242 6; 243 10; 244 4; 245 3; 247 6; 
 249 11; 250 6; 251 4; 254 3; 255 28; 
 256 22; 257 19; 258 4; 259 3; 260 4; 
 261 4; 263 13; 264 4; 265 6; 268 4; 
 269 8; 270 4; 275 4; 276 12; 277 30; 
 278 91; 279 26; 281 13; 282 3; 283 6; 
 284 3; 290 17; 291 22; 292 9; 293 6; 
 294 3; 295 4; 297 3; 303 3; 304 4; 
 305 6; 306 31; 307 27; 308 12; 309 8; 
 310 3; 311 3; 318 8; 320 322; 321 80; 
 322 24; 323 6; 333 3; 335 16; 336 4; 
 349 6; 350 7; 351 16; 352 4; 367 5; 
 374 3; 375 9; 377 27; 378 7; 379 5; 
 380 7; 381 4; 389 3; 390 8; 391 28; 
 392 9; 407 3; 413 3; 441 5; 453 10; 
 454 4; 465 4; 467 5; 468 11; 469 4; 
 480 7; 481 10; 482 3; 493 4; 495 10; 
 496 3; 508 11; 509 6; 554 4; 555 4; 
 570 90; 571 49; 572 19; 573 5; 583 6; 
 585 11; 586 5; 

Name: M000000_A367001-101-xxx_NA_1185329,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1185329,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A367001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A367001-101-xxx_
Synon: MST SEL MASS: 217|204|341|313|400
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f5ef5fc9-a608-46e0-96ab-1130d55bd231.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2978
Num Peaks: 29
 71 667; 72 141; 81 448; 83 818; 85 380; 
 91 208; 95 349; 97 719; 103 536; 109 135; 
 111 339; 117 156; 129 1000; 130 141; 133 208; 
 143 188; 145 115; 191 193; 204 599; 205 104; 
 217 990; 218 198; 219 68; 313 177; 341 521; 
 342 182; 400 307; 401 130; 429 99; 

Name: M000000_A367002-101-xxx_NA_1185717_PRED_MDN35_FAME_NA367002
Synon: MST N: NA367002
Synon: RI: 1185717
Synon: RI MDN35 FAME: PRED
Synon: MST: A367002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A367002-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/f1c7d27d-697d-4a41-846e-a2a09b671c8e.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2979
Num Peaks: 151
 70 8; 71 18; 72 31; 76 73; 77 70; 
 78 14; 79 8; 81 107; 82 9; 83 18; 
 85 37; 87 12; 88 31; 89 46; 91 9; 
 97 17; 99 24; 100 3; 101 78; 102 14; 
 103 695; 104 71; 105 31; 107 4; 109 44; 
 111 14; 113 32; 114 3; 115 76; 116 50; 
 117 288; 118 28; 119 20; 121 2; 127 17; 
 128 6; 129 821; 130 97; 131 164; 132 58; 
 133 202; 134 22; 135 15; 136 1; 139 9; 
 141 15; 142 12; 143 112; 144 9; 145 46; 
 146 4; 150 9; 151 7; 153 19; 155 120; 
 156 14; 157 152; 158 17; 159 15; 161 35; 
 163 15; 169 507; 170 73; 171 57; 172 2; 
 173 19; 175 10; 177 22; 179 7; 181 8; 
 183 36; 184 1; 189 190; 190 33; 191 223; 
 192 37; 193 31; 195 4; 196 1; 199 26; 
 203 53; 204 651; 205 251; 206 83; 207 43; 
 208 6; 215 9; 217 610; 218 133; 219 81; 
 220 12; 221 46; 222 13; 227 7; 229 41; 
 230 19; 231 77; 232 40; 233 24; 235 2; 
 241 10; 243 211; 244 45; 245 55; 246 11; 
 247 21; 255 1; 257 17; 259 23; 263 4; 
 265 5; 267 4; 271 244; 272 56; 273 32; 
 274 4; 277 4; 279 2; 281 1; 289 8; 
 291 8; 293 21; 294 391; 295 107; 296 37; 
 297 4; 305 26; 306 4; 307 4; 317 11; 
 319 57; 320 10; 321 4; 323 1; 331 49; 
 332 12; 333 11; 345 5; 347 1; 349 1; 
 360 8; 361 1000; 362 332; 363 159; 364 32; 
 365 2; 403 1; 406 7; 450 19; 451 13; 
 452 5; 

Name: M000000_A368001-101-xxx_NA_1189529,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1189529,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A368001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A368001-101-xxx_
Synon: MST SEL MASS: 518|249|236|219|179
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/ddbdba1e-467d-40ab-aae2-c20c9c033eb1.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2980
Num Peaks: 517
 70 282; 71 944; 72 151; 76 174; 77 272; 
 78 203; 79 174; 80 33; 81 105; 82 98; 
 83 410; 84 141; 85 393; 86 46; 87 66; 
 88 98; 89 216; 90 79; 91 148; 92 39; 
 93 167; 94 39; 95 69; 96 154; 97 210; 
 98 121; 99 148; 100 79; 101 138; 102 148; 
 103 128; 104 59; 105 131; 106 62; 108 46; 
 109 43; 110 33; 111 98; 112 85; 113 92; 
 114 26; 115 128; 116 20; 117 187; 118 105; 
 119 131; 120 79; 121 56; 122 66; 123 39; 
 124 49; 125 36; 126 39; 127 36; 128 30; 
 129 118; 130 20; 131 128; 132 49; 133 154; 
 134 85; 135 348; 136 85; 137 75; 138 30; 
 139 13; 140 43; 141 66; 142 30; 143 10; 
 144 10; 145 351; 146 69; 150 43; 151 59; 
 152 26; 153 39; 154 33; 155 36; 156 7; 
 157 3; 158 30; 159 39; 160 75; 161 72; 
 162 52; 163 118; 164 49; 165 89; 166 62; 
 167 52; 168 66; 169 26; 170 3; 171 36; 
 172 33; 173 82; 174 16; 175 138; 176 95; 
 177 115; 178 46; 179 652; 180 108; 181 72; 
 182 43; 183 36; 184 62; 185 62; 186 26; 
 187 43; 188 56; 189 59; 190 138; 191 328; 
 192 439; 193 328; 194 125; 195 95; 196 82; 
 198 75; 199 43; 200 30; 201 36; 202 30; 
 203 59; 204 59; 205 128; 206 66; 207 466; 
 208 180; 209 620; 210 128; 211 59; 212 56; 
 213 33; 214 23; 215 3; 216 26; 217 82; 
 218 115; 219 852; 220 226; 221 269; 222 325; 
 223 154; 224 62; 225 20; 226 66; 227 20; 
 228 23; 229 26; 230 26; 231 49; 232 26; 
 233 95; 234 43; 235 102; 236 915; 237 269; 
 238 151; 239 62; 240 30; 241 23; 242 30; 
 243 33; 244 23; 245 20; 246 16; 247 75; 
 248 56; 249 1000; 250 252; 251 459; 252 157; 
 253 105; 254 79; 255 66; 256 43; 257 36; 
 258 30; 259 36; 260 39; 261 30; 262 59; 
 263 30; 264 7; 265 95; 266 370; 267 216; 
 268 161; 269 79; 270 66; 271 26; 272 16; 
 273 30; 274 30; 275 33; 276 13; 277 30; 
 279 82; 280 49; 281 157; 282 75; 283 49; 
 284 62; 285 39; 286 39; 287 23; 288 23; 
 289 30; 290 39; 291 23; 292 33; 293 43; 
 294 36; 295 39; 296 49; 297 154; 298 75; 
 299 26; 300 43; 301 30; 302 33; 303 30; 
 304 56; 305 23; 306 7; 307 46; 308 20; 
 309 13; 310 36; 311 36; 312 36; 313 16; 
 314 36; 315 13; 316 16; 317 7; 319 20; 
 320 16; 321 33; 322 33; 323 36; 324 59; 
 325 62; 326 36; 327 72; 328 62; 329 49; 
 330 20; 331 30; 332 3; 333 36; 334 13; 
 335 46; 336 26; 337 16; 338 43; 339 52; 
 340 95; 341 66; 342 82; 343 72; 344 56; 
 345 30; 346 46; 347 10; 348 26; 349 30; 
 350 56; 351 33; 352 23; 353 62; 354 62; 
 355 49; 356 66; 357 10; 358 23; 359 33; 
 360 43; 361 52; 362 43; 363 30; 364 16; 
 365 36; 366 26; 367 30; 368 10; 369 20; 
 370 10; 371 33; 372 46; 373 36; 374 36; 
 375 26; 376 46; 377 33; 378 26; 379 23; 
 380 30; 381 49; 382 39; 383 13; 385 46; 
 386 30; 387 43; 388 39; 389 52; 390 43; 
 391 56; 392 33; 393 36; 394 30; 395 23; 
 396 23; 397 23; 398 23; 399 20; 400 49; 
 401 62; 402 56; 403 59; 404 43; 405 26; 
 406 36; 407 10; 408 7; 409 46; 410 39; 
 411 66; 412 33; 413 49; 414 33; 416 59; 
 417 75; 418 13; 419 46; 420 33; 421 16; 
 422 36; 423 39; 424 43; 425 43; 426 33; 
 427 23; 428 20; 429 66; 430 66; 431 79; 
 432 33; 433 30; 434 30; 435 49; 436 16; 
 437 30; 438 30; 439 36; 440 36; 441 16; 
 442 59; 443 46; 444 39; 445 30; 446 20; 
 447 16; 448 46; 449 43; 450 39; 451 23; 
 452 13; 453 26; 454 33; 455 33; 456 33; 
 457 36; 458 26; 459 79; 460 46; 461 62; 
 462 36; 463 43; 464 13; 465 46; 466 39; 
 467 23; 468 26; 469 20; 470 43; 471 46; 
 472 43; 473 26; 474 26; 475 23; 476 36; 
 477 46; 478 52; 479 30; 480 23; 481 49; 
 482 23; 483 56; 484 33; 485 10; 486 43; 
 487 33; 488 79; 489 95; 490 69; 491 82; 
 492 69; 493 59; 494 30; 495 26; 496 33; 
 497 16; 498 26; 499 39; 500 16; 501 43; 
 502 20; 503 85; 504 75; 505 49; 506 33; 
 507 33; 508 52; 509 36; 510 43; 511 56; 
 512 33; 513 46; 514 33; 515 36; 516 46; 
 517 144; 518 744; 519 603; 520 262; 521 89; 
 522 43; 523 20; 524 30; 525 36; 526 43; 
 527 23; 528 33; 529 56; 530 59; 531 30; 
 532 10; 533 43; 534 56; 535 10; 536 43; 
 537 46; 538 3; 539 33; 540 10; 541 43; 
 542 26; 543 16; 544 13; 545 30; 546 16; 
 547 30; 548 39; 549 49; 550 16; 551 36; 
 552 13; 553 23; 554 13; 555 36; 556 20; 
 557 13; 558 36; 559 20; 560 23; 561 23; 
 562 30; 563 23; 564 39; 565 13; 566 23; 
 567 3; 568 7; 569 43; 570 20; 571 13; 
 572 7; 573 7; 574 7; 575 10; 576 3; 
 577 16; 578 13; 579 33; 580 3; 581 3; 
 582 13; 583 7; 584 13; 585 7; 588 26; 
 589 7; 590 13; 591 7; 592 7; 593 7; 
 594 7; 595 7; 596 13; 597 7; 598 13; 
 599 3; 600 10; 

Name: M000000_A368002-101-xxx_NA_1189063,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1189063,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A368002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A368002-101-xxx_
Synon: MST SEL MASS: 202|361|217|231|539
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/c423f1a5-64bf-4f73-9585-5d7b0d5a6a49.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2981
Num Peaks: 42
 77 30; 103 100; 117 20; 129 70; 131 20; 
 133 20; 135 30; 169 30; 177 30; 189 20; 
 191 50; 193 40; 200 20; 202 1000; 203 179; 
 204 159; 205 30; 207 80; 208 10; 217 80; 
 218 20; 221 40; 231 60; 243 20; 269 10; 
 271 20; 281 30; 282 20; 292 20; 325 20; 
 327 10; 331 20; 355 20; 361 60; 362 10; 
 401 10; 415 10; 417 10; 494 10; 539 20; 
 540 10; 549 10; 

Name: M000255_A368003-101-xxx_NA_1198093_PRED_MDN35_FAME_Oleanolic acid, 3-acetoxy- (3-beta-)- (1TMS)
Synon: MST N: Oleanolic acid, 3-acetoxy- (3-beta-)- (1TMS)
Synon: RI: 1198093
Synon: RI MDN35 FAME: PRED
Synon: MST: A368003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A368003-101-xxx_
Synon: MST SEL MASS: 203|189|452|320|555
Synon: METB: M000255_(3.beta.)-_preferred
Synon: METB N: Acetyloleanolic acid
Synon: METB N: Olean-12-en-28-oic acid, 3-(acetyloxy)-, (3beta)-
Synon: METB N: Oleanolic acid, 3-(acetoxy)-, (3beta-)-
Synon: METB N: Oleanolic acid, 3-acetoxy-
Synon: METB CAS: 4339-72-4
Synon: METB KEGG: not found
Synon: METB MAPMAN: Acetyloleanoleate
Synon: METB InChI: InChI=1S/C32H50O4/c1-20(33)32(36)18-14-28(6)23(27(32,4)5)11-12-30(8)24(28)10-9-21-22-19-26(2,3)13-16-31(22,25(34)35)17-15-29(21,30)7/h9,22-24,36H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,28-,29+,30+,31-,32+/m0/s1
Synon: METB InChIKey: XELCDNMMZPLOCA-SLHMZFGRSA-N
Synon: METB CLASS: Terpenoid (Ursolic Acids)
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/1cb9c4be-9558-4994-9738-82b5f57007c0.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
Formula: C35H58O4Si
MW: 570,919
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2982
Num Peaks: 322
 70 46; 71 109; 72 61; 76 46; 77 171; 
 78 40; 79 316; 80 47; 81 438; 82 47; 
 83 114; 84 13; 85 39; 86 9; 87 8; 
 88 5; 89 22; 90 6; 91 381; 92 54; 
 93 350; 94 55; 95 376; 96 42; 97 60; 
 98 8; 99 15; 100 5; 101 7; 102 12; 
 103 72; 104 22; 105 447; 106 82; 107 306; 
 108 50; 109 180; 110 18; 111 27; 112 3; 
 113 5; 115 77; 116 31; 117 244; 118 61; 
 119 421; 120 80; 121 204; 122 37; 123 83; 
 124 10; 125 8; 126 3; 127 19; 128 62; 
 129 100; 130 45; 131 258; 132 128; 133 378; 
 134 81; 135 126; 136 32; 137 59; 138 8; 
 139 8; 140 3; 141 36; 142 35; 143 145; 
 144 42; 145 169; 146 96; 150 11; 151 10; 
 152 6; 153 16; 154 10; 155 35; 156 21; 
 157 75; 158 26; 159 105; 160 32; 161 103; 
 162 23; 163 65; 164 13; 165 14; 166 5; 
 167 10; 168 9; 169 24; 170 10; 171 48; 
 172 17; 173 155; 174 41; 175 135; 176 35; 
 177 57; 178 11; 179 10; 180 3; 181 8; 
 182 5; 183 14; 184 6; 185 30; 186 29; 
 187 276; 188 120; 189 478; 190 232; 191 121; 
 192 21; 193 14; 194 3; 195 7; 196 8; 
 197 12; 198 4; 199 28; 200 17; 201 90; 
 202 588; 203 1000; 204 174; 205 34; 206 7; 
 207 20; 208 4; 209 6; 210 2; 211 11; 
 212 5; 213 34; 214 15; 215 47; 216 16; 
 217 13; 218 4; 219 28; 220 6; 221 6; 
 222 2; 223 3; 224 1; 225 9; 226 4; 
 227 20; 228 6; 229 17; 230 8; 231 6; 
 232 2; 233 4; 234 2; 235 2; 236 1; 
 237 3; 238 2; 239 13; 240 7; 241 25; 
 242 8; 243 10; 244 3; 245 4; 246 1; 
 247 4; 248 3; 249 14; 250 3; 251 2; 
 253 5; 254 7; 255 25; 256 14; 257 14; 
 258 3; 259 3; 260 10; 261 4; 262 9; 
 263 5; 264 1; 265 2; 266 1; 267 5; 
 268 3; 269 6; 270 3; 271 3; 272 1; 
 273 1; 274 2; 275 2; 276 6; 277 3; 
 278 1; 279 3; 281 6; 282 2; 283 4; 
 284 1; 285 1; 286 1; 287 1; 289 1; 
 290 1; 291 4; 292 2; 293 2; 294 1; 
 295 3; 296 1; 297 2; 298 1; 299 1; 
 300 2; 301 1; 303 1; 304 3; 305 6; 
 306 35; 307 41; 308 15; 309 8; 310 3; 
 311 2; 312 1; 313 1; 315 1; 317 1; 
 318 3; 319 5; 320 129; 321 42; 322 10; 
 323 6; 324 2; 325 1; 327 2; 328 1; 
 329 1; 331 2; 332 1; 333 1; 335 1; 
 337 3; 338 1; 339 1; 341 1; 342 1; 
 343 1; 345 1; 349 4; 350 2; 351 1; 
 352 5; 353 3; 354 1; 355 1; 357 1; 
 359 1; 372 1; 373 1; 374 1; 377 9; 
 378 4; 379 1; 391 2; 392 19; 393 33; 
 394 15; 395 4; 396 1; 397 1; 399 1; 
 400 1; 401 1; 409 1; 410 1; 413 1; 
 414 1; 423 1; 424 1; 425 1; 428 1; 
 437 6; 438 4; 439 2; 441 6; 442 2; 
 443 1; 451 8; 452 123; 453 63; 454 16; 
 455 2; 466 3; 467 5; 468 2; 469 1; 
 495 11; 496 6; 497 2; 509 2; 510 23; 
 511 16; 512 6; 513 1; 554 3; 555 28; 
 556 16; 557 5; 558 1; 569 2; 570 9; 
 571 6; 572 1; 

Name: M000000_A370001-101-xxx_NA_1192302,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1192302,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A370001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A370001-101-xxx_
Synon: MST SEL MASS: 219|307|324|576|267
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/317db8c5-3605-4972-8275-ff24a1ca3402.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2984
Num Peaks: 166
 70 73; 71 316; 72 28; 76 13; 77 8; 
 79 17; 80 11; 81 51; 82 21; 83 113; 
 84 26; 85 150; 86 15; 87 9; 88 9; 
 89 32; 90 8; 91 34; 92 8; 93 26; 
 95 39; 96 19; 97 66; 98 19; 99 38; 
 101 11; 102 15; 105 26; 106 13; 107 19; 
 108 9; 109 19; 111 19; 112 9; 113 24; 
 115 38; 116 17; 117 43; 118 15; 119 28; 
 120 8; 121 21; 123 13; 125 9; 127 13; 
 128 17; 129 53; 130 9; 131 51; 132 13; 
 133 71; 134 21; 135 71; 136 15; 137 17; 
 138 8; 139 11; 141 15; 142 15; 143 21; 
 144 11; 145 45; 146 13; 151 13; 155 11; 
 157 11; 159 19; 160 17; 161 34; 162 13; 
 163 41; 164 8; 165 9; 166 8; 171 9; 
 172 8; 173 13; 174 13; 175 32; 177 26; 
 178 9; 179 156; 180 26; 181 17; 182 11; 
 183 11; 184 11; 185 8; 186 8; 187 15; 
 188 8; 189 23; 190 19; 191 276; 192 79; 
 193 30; 194 11; 195 15; 196 8; 205 30; 
 206 15; 209 17; 211 8; 215 8; 216 9; 
 218 11; 219 1000; 220 171; 221 62; 222 9; 
 223 13; 233 51; 234 13; 235 21; 236 43; 
 237 11; 238 11; 247 11; 249 45; 250 13; 
 251 13; 254 11; 263 13; 264 9; 265 17; 
 267 128; 268 36; 269 17; 270 8; 277 13; 
 278 8; 279 23; 280 79; 281 26; 282 11; 
 285 9; 289 9; 291 15; 292 32; 293 45; 
 294 15; 305 9; 306 15; 307 252; 308 79; 
 309 45; 310 9; 324 113; 325 41; 326 41; 
 351 9; 395 9; 429 8; 434 8; 438 8; 
 485 8; 500 13; 501 9; 502 8; 561 8; 
 575 49; 576 288; 577 259; 578 73; 579 36; 
 580 8; 

Name: M000000_A370002-101-xxx_NA_1192799,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1192799,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A370002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A370002-101-xxx_
Synon: MST SEL MASS: 313|259|190|129|115
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3d2de5cd-29a1-4976-856a-dca7871ad3a9.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2985
Num Peaks: 14
 71 481; 81 308; 83 645; 85 266; 95 299; 
 97 598; 103 477; 111 299; 115 341; 129 1000; 
 190 276; 259 318; 313 879; 314 257; 

Name: M000000_A370003-101-xxx_NA_1191617,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1191617,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A370003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A370003-101-xxx_
Synon: MST SEL MASS: 203|320|570|585|278
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/cace15c1-81f5-4f34-8ed8-fe91fbe2ffe7.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2986
Num Peaks: 200
 76 7; 77 19; 79 65; 81 126; 82 10; 
 83 37; 85 13; 89 11; 91 57; 92 6; 
 93 108; 95 148; 96 12; 97 11; 101 9; 
 105 143; 107 139; 108 19; 109 77; 110 7; 
 117 125; 119 289; 120 44; 121 119; 122 17; 
 123 24; 128 6; 131 139; 133 670; 134 83; 
 135 67; 136 12; 137 10; 141 16; 143 104; 
 145 147; 150 15; 151 5; 153 6; 155 21; 
 156 30; 157 66; 158 14; 159 94; 160 41; 
 161 147; 162 39; 163 46; 164 7; 167 6; 
 169 51; 170 14; 171 38; 173 152; 175 264; 
 176 37; 177 44; 178 10; 179 5; 181 12; 
 182 7; 183 33; 184 7; 185 39; 187 240; 
 188 148; 189 258; 190 82; 191 62; 195 27; 
 196 13; 197 22; 198 7; 199 33; 202 550; 
 203 1000; 204 150; 205 28; 207 24; 209 28; 
 210 12; 211 17; 212 5; 213 36; 214 12; 
 215 41; 216 10; 217 19; 218 7; 219 7; 
 223 20; 224 7; 225 16; 226 6; 227 18; 
 228 6; 229 17; 230 4; 231 15; 232 7; 
 233 5; 234 4; 235 9; 236 10; 237 10; 
 239 17; 240 13; 241 30; 242 9; 243 10; 
 244 3; 247 11; 249 13; 250 12; 251 6; 
 254 9; 255 38; 256 34; 257 20; 258 4; 
 259 3; 261 4; 263 16; 264 5; 265 11; 
 268 6; 269 11; 270 7; 271 5; 275 6; 
 276 7; 277 44; 278 126; 279 39; 281 21; 
 283 7; 284 5; 290 12; 291 21; 292 12; 
 293 7; 295 9; 304 3; 305 7; 306 35; 
 307 82; 308 30; 309 12; 311 4; 312 3; 
 318 13; 320 603; 321 152; 322 44; 323 11; 
 335 27; 336 6; 349 6; 350 9; 351 19; 
 352 5; 367 7; 372 6; 373 5; 374 5; 
 375 12; 376 3; 377 22; 378 7; 379 3; 
 380 6; 381 5; 390 9; 391 23; 392 6; 
 407 4; 441 3; 453 11; 454 3; 465 5; 
 467 3; 468 21; 469 6; 480 7; 481 7; 
 482 4; 493 4; 495 11; 496 6; 508 15; 
 509 10; 510 3; 555 5; 570 43; 571 24; 
 572 10; 573 3; 583 4; 585 12; 586 5; 

Name: M000000_A370004-101-xxx_NA_1192302,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1192302,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A370004-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A370004-101-xxx_
Synon: MST SEL MASS: 497|469|586|407|480
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3df4136b-f078-498c-b756-f3a31754b9b0.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2987
Num Peaks: 140
 76 47; 77 74; 79 202; 81 490; 83 187; 
 91 284; 93 498; 94 54; 95 580; 99 109; 
 105 467; 107 673; 108 51; 109 366; 115 82; 
 117 280; 119 599; 120 86; 121 377; 122 66; 
 123 187; 129 599; 130 144; 131 342; 133 490; 
 135 545; 136 66; 137 136; 141 97; 142 97; 
 143 455; 144 136; 145 615; 151 97; 153 62; 
 155 198; 156 58; 157 564; 158 117; 159 447; 
 160 58; 161 327; 169 292; 170 86; 171 420; 
 172 97; 173 358; 175 257; 177 315; 179 148; 
 181 66; 183 300; 184 66; 185 265; 187 342; 
 188 125; 189 580; 195 86; 197 183; 198 35; 
 199 370; 200 97; 201 354; 202 78; 203 144; 
 209 97; 211 237; 212 51; 213 226; 214 58; 
 215 163; 216 31; 217 62; 219 74; 223 82; 
 225 160; 226 23; 227 187; 228 39; 229 113; 
 231 74; 232 23; 233 35; 237 113; 239 156; 
 240 31; 241 97; 242 31; 243 109; 245 62; 
 253 156; 255 78; 256 35; 257 47; 259 39; 
 269 62; 270 31; 271 167; 272 35; 273 47; 
 278 54; 285 54; 291 43; 293 31; 307 35; 
 311 51; 319 31; 321 43; 335 128; 336 31; 
 357 93; 363 19; 365 19; 379 70; 380 19; 
 389 78; 390 23; 391 35; 407 385; 408 121; 
 409 16; 412 35; 425 101; 426 35; 468 23; 
 469 630; 470 218; 471 66; 480 125; 481 93; 
 482 27; 496 27; 497 1000; 498 374; 499 105; 
 509 31; 570 19; 571 19; 586 66; 587 35; 

Name: M000000_A371001-101-xxx_NA_1194930,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1194930,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A371001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A371001-101-xxx_
Synon: MST SEL MASS: 202|361|217|231|539
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/48511c87-60f8-4db5-8731-3dc761131cb7.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2988
Num Peaks: 99
 70 16; 71 23; 72 16; 76 18; 77 43; 
 78 13; 79 21; 81 15; 83 13; 85 26; 
 87 15; 89 21; 93 8; 97 8; 98 7; 
 99 12; 101 16; 102 10; 103 137; 104 16; 
 105 8; 110 7; 111 7; 113 7; 115 7; 
 116 12; 117 43; 119 7; 121 7; 127 7; 
 129 107; 130 21; 131 21; 133 31; 134 8; 
 135 20; 141 10; 143 28; 144 7; 154 7; 
 155 10; 156 7; 157 12; 159 7; 161 7; 
 167 7; 169 38; 170 8; 173 7; 175 7; 
 189 31; 190 8; 191 35; 192 10; 193 35; 
 195 8; 197 8; 200 31; 201 13; 202 1000; 
 203 191; 204 173; 205 38; 206 15; 207 81; 
 208 21; 209 15; 215 7; 217 86; 218 16; 
 221 20; 228 7; 229 8; 230 7; 231 31; 
 232 8; 233 7; 234 7; 242 7; 243 16; 
 244 8; 245 7; 257 7; 259 10; 267 10; 
 271 8; 281 15; 292 15; 305 8; 327 10; 
 331 8; 332 7; 341 10; 355 7; 361 23; 
 362 7; 363 7; 494 8; 539 7; 

Name: M000000_A372001-101-xxx_NA_1197722,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1197722,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A372001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A372001-101-xxx_
Synon: MST SEL MASS: 218|290|129|538|361
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/64f1fe5a-c6ef-40dd-827f-758df63ddd9d.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2990
Num Peaks: 47
 81 81; 101 66; 103 605; 104 33; 108 44; 
 117 162; 121 30; 129 1000; 130 92; 131 166; 
 133 118; 143 77; 145 15; 157 66; 169 203; 
 170 30; 173 15; 189 111; 190 26; 191 133; 
 205 299; 217 609; 218 635; 219 166; 220 30; 
 229 26; 230 18; 231 37; 242 22; 243 92; 
 246 30; 271 70; 288 22; 290 277; 291 92; 
 292 52; 305 37; 320 26; 361 170; 362 81; 
 363 33; 406 30; 489 22; 538 77; 539 77; 
 540 48; 541 26; 

Name: M000000_A372002-101-xxx_NA_1196866,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1196866,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A372002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A372002-101-xxx_
Synon: MST SEL MASS: 203|320|508|570|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0bdef03e-d272-4311-8ed8-6643c02cbfd0.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2991
Num Peaks: 213
 70 8; 76 9; 77 13; 79 44; 81 108; 
 82 11; 83 45; 85 6; 91 52; 93 82; 
 95 101; 96 10; 97 18; 103 60; 105 127; 
 106 23; 107 124; 108 16; 109 95; 110 7; 
 113 6; 115 12; 117 82; 119 187; 120 26; 
 121 95; 122 14; 123 37; 124 4; 127 6; 
 129 62; 131 161; 132 59; 133 197; 134 40; 
 135 84; 136 10; 137 17; 139 3; 143 104; 
 144 26; 145 117; 150 16; 151 9; 153 5; 
 155 22; 157 118; 158 17; 159 75; 160 17; 
 161 61; 162 13; 163 59; 164 11; 167 8; 
 169 44; 171 48; 173 140; 174 26; 175 116; 
 176 28; 177 56; 179 9; 181 24; 182 8; 
 183 17; 185 43; 187 246; 188 109; 189 313; 
 190 93; 191 109; 192 21; 193 9; 195 20; 
 196 10; 197 22; 199 32; 202 730; 203 1000; 
 204 164; 205 27; 207 23; 208 8; 209 32; 
 210 10; 211 20; 213 37; 214 17; 215 40; 
 217 45; 218 9; 219 8; 221 11; 222 26; 
 223 40; 224 18; 225 13; 226 4; 227 20; 
 229 16; 231 34; 232 7; 233 6; 235 97; 
 236 21; 237 15; 239 16; 240 6; 241 25; 
 242 7; 243 13; 244 5; 245 11; 246 4; 
 247 12; 249 11; 250 4; 251 6; 253 11; 
 254 7; 255 38; 256 42; 257 34; 258 8; 
 259 4; 260 6; 263 23; 264 8; 265 7; 
 267 12; 268 7; 269 10; 270 6; 271 5; 
 275 9; 277 129; 278 87; 279 47; 280 12; 
 281 9; 282 6; 283 8; 284 5; 290 30; 
 291 34; 292 27; 293 14; 294 4; 295 11; 
 296 3; 297 5; 303 5; 304 4; 306 20; 
 307 21; 308 10; 309 50; 310 11; 311 4; 
 317 3; 318 7; 320 299; 321 80; 322 23; 
 323 9; 331 4; 333 4; 335 5; 351 6; 
 353 4; 363 3; 365 10; 367 20; 368 7; 
 373 4; 374 4; 375 21; 376 7; 377 9; 
 380 4; 390 17; 391 66; 392 22; 393 6; 
 407 4; 408 7; 409 4; 413 3; 427 5; 
 449 4; 464 13; 465 14; 466 7; 480 11; 
 481 32; 482 16; 483 6; 493 14; 494 5; 
 495 23; 496 8; 508 31; 509 16; 555 8; 
 556 3; 570 119; 571 58; 572 21; 573 5; 
 583 24; 584 13; 585 5; 

Name: M000000_A372003-101-xxx_NA_1196621,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1196621,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A372003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A372003-101-xxx_
Synon: MST SEL MASS: 551|75|97|111|125
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0edb69e1-b28b-47f0-9fba-1b0ac5fb7f5c.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2992
Num Peaks: 97
 70 62; 71 405; 76 52; 77 68; 81 75; 
 82 73; 83 307; 84 37; 85 242; 86 19; 
 89 156; 91 267; 92 22; 93 24; 95 66; 
 96 31; 97 355; 98 34; 99 112; 101 73; 
 103 305; 104 25; 105 12; 109 31; 110 9; 
 111 199; 112 21; 113 76; 115 64; 116 7; 
 121 9; 123 17; 124 10; 125 97; 126 11; 
 127 43; 129 50; 130 5; 131 32; 135 44; 
 137 10; 139 49; 140 7; 141 32; 143 38; 
 144 6; 153 31; 155 21; 157 9; 163 8; 
 167 15; 169 13; 171 17; 173 9; 177 9; 
 181 13; 183 8; 185 10; 189 7; 197 9; 
 199 6; 211 6; 213 8; 219 5; 225 6; 
 227 8; 236 5; 237 6; 241 8; 249 11; 
 253 11; 255 7; 259 7; 293 4; 297 8; 
 325 21; 339 10; 353 5; 356 11; 367 4; 
 381 6; 382 3; 395 5; 409 6; 423 6; 
 437 6; 451 5; 465 3; 476 8; 535 18; 
 536 9; 550 5; 551 1000; 552 425; 553 116; 
 554 25; 555 3; 

Name: M000000_A373001-101-xxx_NA_1199377,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1199377,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A373001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A373001-101-xxx_
Synon: MST SEL MASS: 204|191|217|259|282
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8bfc0cb3-3dd2-4f2f-9bc1-161e9c996222.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2993
Num Peaks: 315
 72 4; 76 6; 77 83; 82 7; 83 7; 
 84 69; 91 15; 93 11; 94 64; 98 42; 
 102 41; 103 158; 104 34; 105 32; 106 35; 
 108 30; 110 11; 112 9; 115 32; 116 107; 
 118 20; 119 19; 122 11; 123 28; 124 38; 
 125 24; 129 129; 131 70; 133 69; 134 65; 
 136 30; 137 43; 138 5; 139 5; 141 66; 
 142 18; 143 80; 151 22; 152 18; 154 26; 
 155 33; 156 33; 157 36; 158 35; 159 21; 
 161 41; 162 33; 163 13; 166 10; 167 70; 
 168 10; 169 20; 170 47; 171 15; 173 38; 
 174 17; 175 31; 176 10; 178 47; 182 12; 
 184 60; 185 5; 186 16; 188 12; 189 43; 
 190 78; 191 232; 192 74; 193 60; 197 60; 
 199 20; 201 38; 203 55; 204 1000; 205 119; 
 206 63; 208 29; 209 79; 210 6; 212 26; 
 213 13; 214 26; 215 24; 217 209; 219 70; 
 220 16; 221 14; 222 21; 223 23; 224 31; 
 225 30; 226 11; 227 53; 228 16; 229 73; 
 230 34; 231 56; 232 50; 233 27; 234 11; 
 235 38; 237 50; 238 19; 239 23; 240 23; 
 241 34; 243 40; 244 32; 245 28; 247 39; 
 250 4; 254 10; 255 60; 256 18; 257 4; 
 259 137; 260 39; 261 7; 262 7; 263 35; 
 264 37; 266 31; 269 49; 270 30; 271 16; 
 273 69; 274 40; 276 14; 281 24; 282 85; 
 283 23; 284 23; 285 13; 286 40; 289 20; 
 292 10; 295 12; 296 12; 297 26; 298 36; 
 299 20; 302 16; 304 19; 305 16; 306 43; 
 307 26; 308 25; 309 34; 310 23; 313 14; 
 315 55; 318 28; 319 6; 320 12; 324 20; 
 325 31; 327 17; 329 9; 336 18; 337 14; 
 338 9; 339 28; 341 35; 343 4; 344 34; 
 348 4; 349 41; 350 10; 351 8; 357 8; 
 359 12; 360 14; 362 8; 363 18; 366 24; 
 372 23; 373 14; 374 9; 375 23; 378 41; 
 380 5; 381 8; 382 31; 383 12; 385 30; 
 386 10; 392 37; 393 18; 394 20; 395 5; 
 396 8; 397 4; 398 22; 399 4; 400 22; 
 402 22; 404 9; 405 48; 406 15; 407 4; 
 408 11; 409 8; 411 4; 413 7; 414 35; 
 415 27; 416 11; 417 32; 418 20; 419 16; 
 420 24; 421 16; 424 30; 428 48; 429 21; 
 431 40; 433 24; 434 47; 436 37; 437 27; 
 438 18; 439 26; 440 11; 441 12; 442 35; 
 445 44; 446 32; 447 18; 449 22; 451 44; 
 452 32; 453 12; 454 50; 455 19; 457 28; 
 458 34; 462 40; 463 19; 464 30; 465 9; 
 466 19; 470 34; 471 35; 473 12; 474 15; 
 475 17; 476 30; 477 27; 479 4; 480 7; 
 481 25; 482 7; 483 12; 484 23; 486 26; 
 487 25; 491 33; 493 6; 495 21; 496 14; 
 499 28; 500 16; 504 4; 505 20; 506 9; 
 507 10; 510 60; 511 22; 515 13; 517 43; 
 518 6; 519 30; 520 33; 521 13; 522 6; 
 523 41; 525 8; 526 25; 527 12; 529 19; 
 530 36; 532 22; 533 4; 534 6; 536 5; 
 537 14; 540 16; 541 31; 543 10; 544 19; 
 545 23; 552 19; 553 6; 554 23; 556 15; 
 557 15; 559 17; 562 6; 565 21; 566 11; 
 567 8; 570 13; 571 7; 572 11; 574 7; 
 576 10; 577 8; 581 5; 582 6; 583 11; 
 584 9; 591 13; 594 6; 596 15; 598 8; 

Name: M000000_A373002-101-xxx_NA_1196896,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1196896,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A373002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A373002-101-xxx_
Synon: MST SEL MASS: 201|481|571|391|583
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/99c416ae-f763-41a4-89df-98bc186ec81a.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2994
Num Peaks: 243
 70 12; 76 27; 77 33; 79 73; 81 199; 
 82 23; 83 75; 84 6; 85 17; 89 8; 
 91 89; 93 120; 95 170; 96 19; 97 27; 
 99 10; 101 19; 103 73; 105 131; 107 164; 
 109 120; 110 10; 111 15; 113 10; 115 27; 
 116 8; 117 183; 119 203; 120 46; 121 141; 
 122 27; 123 75; 124 8; 127 15; 129 371; 
 130 54; 131 247; 132 44; 133 141; 134 39; 
 135 176; 136 23; 137 56; 138 6; 139 6; 
 141 27; 142 12; 143 162; 144 224; 145 180; 
 150 15; 151 25; 153 10; 155 54; 157 276; 
 158 54; 159 118; 160 21; 161 95; 162 12; 
 163 114; 164 19; 165 17; 167 15; 168 6; 
 169 54; 171 282; 172 54; 173 139; 174 29; 
 175 116; 176 17; 177 75; 178 10; 179 12; 
 181 21; 183 66; 185 166; 187 398; 188 106; 
 189 299; 190 116; 191 131; 192 25; 193 19; 
 194 6; 195 33; 196 8; 197 44; 198 8; 
 200 606; 201 1000; 202 166; 203 118; 204 27; 
 205 33; 207 39; 208 15; 209 33; 210 10; 
 211 71; 212 15; 213 83; 214 25; 215 62; 
 216 12; 217 64; 218 10; 219 29; 221 31; 
 222 15; 223 29; 224 29; 225 58; 226 15; 
 227 44; 228 25; 229 41; 230 12; 231 12; 
 233 15; 234 10; 235 19; 236 48; 237 35; 
 238 15; 239 52; 240 15; 241 39; 242 8; 
 243 17; 245 17; 247 19; 249 19; 251 21; 
 252 6; 253 46; 254 35; 255 95; 256 21; 
 257 12; 259 31; 260 27; 261 50; 262 19; 
 263 21; 265 19; 267 35; 268 15; 269 31; 
 270 8; 273 8; 274 58; 275 35; 276 10; 
 277 39; 278 17; 279 48; 281 37; 282 6; 
 283 10; 287 6; 289 23; 290 15; 291 124; 
 292 33; 293 23; 295 19; 296 6; 297 12; 
 298 6; 303 37; 304 15; 305 73; 306 54; 
 307 23; 308 6; 309 17; 310 6; 313 6; 
 315 6; 317 12; 318 83; 319 29; 320 8; 
 321 15; 322 6; 323 6; 329 8; 331 6; 
 335 8; 337 6; 343 6; 345 6; 347 6; 
 349 6; 351 10; 357 35; 358 10; 369 6; 
 372 15; 373 6; 375 37; 376 10; 379 8; 
 383 10; 385 6; 386 6; 389 8; 390 12; 
 391 145; 392 44; 393 8; 408 23; 409 10; 
 411 19; 412 6; 426 8; 427 8; 465 46; 
 466 19; 467 8; 480 75; 481 535; 482 199; 
 483 52; 484 10; 493 15; 501 6; 508 8; 
 516 6; 529 10; 555 54; 556 23; 557 10; 
 569 6; 571 102; 572 46; 573 17; 581 8; 
 583 62; 584 29; 585 10; 

Name: M000000_A374001-101-xxx_NA_1199942,75_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1199942,75
Synon: RI MDN35 FAME: PRED
Synon: MST: A374001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A374001-101-xxx_
Synon: MST SEL MASS: 204|217|517|563|489
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/8aefea22-ce8f-4d33-bc13-3aaeeaca6fea.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2995
Num Peaks: 126
 78 17; 81 9; 91 6; 92 12; 98 14; 
 101 16; 103 78; 104 8; 105 20; 113 18; 
 117 31; 119 14; 129 99; 130 12; 131 31; 
 133 44; 136 12; 143 20; 150 10; 154 6; 
 155 12; 157 30; 159 8; 161 11; 169 50; 
 171 9; 172 6; 175 13; 181 13; 182 6; 
 189 27; 190 14; 191 40; 198 7; 204 1000; 
 205 177; 207 121; 214 9; 215 13; 217 164; 
 218 40; 219 26; 220 11; 225 10; 229 11; 
 231 15; 233 10; 235 12; 236 7; 237 35; 
 239 36; 241 12; 242 7; 243 31; 245 15; 
 246 8; 253 14; 254 5; 255 8; 257 8; 
 263 6; 267 17; 271 25; 272 11; 277 4; 
 288 4; 289 6; 291 5; 293 3; 300 5; 
 305 20; 306 5; 309 4; 311 8; 314 8; 
 317 6; 319 9; 320 5; 323 5; 325 13; 
 326 8; 327 18; 328 6; 331 9; 332 7; 
 333 4; 334 5; 343 10; 344 5; 347 3; 
 353 5; 357 14; 361 79; 362 21; 363 12; 
 364 3; 370 9; 371 9; 372 4; 380 3; 
 384 4; 399 24; 400 6; 427 4; 429 20; 
 443 10; 445 10; 446 3; 460 8; 462 6; 
 471 10; 473 9; 488 7; 489 34; 490 9; 
 505 4; 517 50; 518 16; 519 4; 548 4; 
 560 4; 561 3; 562 6; 563 13; 565 5; 
 578 6; 

Name: M000000_A375001-101-xxx_NA_1202389,88_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1202389,88
Synon: RI MDN35 FAME: PRED
Synon: MST: A375001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A375001-101-xxx_
Synon: MST SEL MASS: 497|407|480|570|157
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/04d9da2d-eaaf-44b2-90aa-7dd58d79ed08.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2996
Num Peaks: 234
 70 27; 71 43; 76 40; 77 67; 79 182; 
 81 325; 83 109; 85 58; 89 49; 91 219; 
 93 392; 94 64; 95 325; 97 49; 99 404; 
 100 24; 101 40; 102 9; 103 58; 105 322; 
 107 620; 108 64; 109 231; 110 24; 113 21; 
 115 36; 117 264; 119 529; 120 73; 121 289; 
 122 46; 123 149; 127 30; 129 520; 130 82; 
 131 319; 133 307; 134 49; 135 340; 136 36; 
 137 73; 141 88; 142 88; 143 371; 144 137; 
 145 353; 150 18; 151 33; 153 76; 155 185; 
 157 726; 158 149; 159 362; 160 70; 161 195; 
 162 61; 163 88; 164 18; 165 33; 166 15; 
 167 46; 169 243; 170 100; 171 274; 172 73; 
 173 304; 174 58; 175 188; 176 30; 177 149; 
 178 21; 179 70; 180 18; 181 64; 183 337; 
 184 79; 185 225; 187 334; 188 94; 189 471; 
 190 91; 191 97; 194 21; 195 67; 196 33; 
 197 158; 198 58; 199 362; 200 97; 201 283; 
 202 85; 203 106; 204 21; 205 21; 209 61; 
 210 24; 211 216; 212 70; 213 173; 214 46; 
 215 97; 216 21; 217 49; 218 12; 219 27; 
 221 46; 222 12; 223 88; 224 21; 225 131; 
 226 36; 227 122; 228 27; 229 79; 230 15; 
 231 40; 233 24; 235 36; 237 94; 238 24; 
 239 97; 240 27; 241 70; 242 15; 243 55; 
 244 12; 245 33; 246 9; 247 18; 249 52; 
 251 64; 253 155; 254 55; 255 79; 256 24; 
 257 30; 259 21; 261 12; 263 21; 264 12; 
 265 49; 267 112; 268 33; 269 40; 270 24; 
 271 128; 272 27; 273 24; 275 12; 277 24; 
 278 24; 279 52; 281 70; 283 33; 284 27; 
 285 46; 289 15; 291 15; 292 40; 293 30; 
 295 30; 296 15; 297 24; 299 12; 303 15; 
 305 18; 306 12; 307 40; 308 12; 309 15; 
 311 27; 312 9; 313 12; 318 15; 319 30; 
 320 18; 321 9; 322 18; 323 15; 333 18; 
 335 109; 336 30; 337 24; 338 9; 339 12; 
 345 9; 347 12; 351 18; 353 12; 357 106; 
 358 33; 359 12; 363 12; 364 9; 365 15; 
 368 15; 371 18; 373 18; 375 21; 377 12; 
 389 40; 390 27; 391 27; 392 9; 397 9; 
 406 9; 407 307; 408 94; 409 21; 412 85; 
 413 36; 419 9; 425 76; 426 33; 427 12; 
 467 12; 479 18; 480 195; 481 85; 482 33; 
 483 12; 496 49; 497 1000; 498 386; 499 116; 
 500 21; 509 27; 510 12; 516 9; 524 15; 
 525 9; 570 30; 571 15; 585 12; 

Name: M000000_A376001-101-xxx_NA_1203798,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1203798,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A376001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A376001-101-xxx_
Synon: MST SEL MASS: 203|320|508|570|133
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/83fe5206-9013-46bc-933f-d96faa5e7916.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2997
Num Peaks: 176
 76 13; 77 21; 79 73; 81 155; 83 73; 
 91 79; 93 134; 95 200; 103 83; 105 172; 
 106 19; 107 193; 108 28; 109 125; 110 14; 
 115 17; 117 127; 119 369; 120 49; 121 158; 
 122 24; 123 47; 124 8; 129 93; 131 239; 
 133 792; 134 110; 135 117; 136 23; 137 24; 
 138 6; 141 19; 143 144; 144 25; 145 181; 
 150 24; 151 15; 155 35; 157 162; 158 29; 
 159 122; 160 30; 161 86; 162 26; 163 79; 
 164 13; 165 11; 169 63; 170 18; 171 62; 
 173 186; 174 27; 175 164; 176 36; 177 62; 
 178 15; 181 29; 182 13; 183 33; 185 59; 
 187 305; 188 128; 189 415; 190 100; 191 107; 
 192 20; 195 30; 196 19; 197 33; 199 48; 
 200 25; 201 158; 202 654; 203 1000; 204 217; 
 205 38; 209 42; 210 19; 211 28; 213 54; 
 214 17; 215 67; 217 63; 218 17; 219 13; 
 221 22; 222 32; 223 56; 224 25; 225 20; 
 227 24; 229 23; 231 51; 232 10; 233 10; 
 235 129; 236 29; 237 26; 239 22; 241 33; 
 242 13; 243 18; 245 19; 246 8; 247 16; 
 249 16; 253 20; 254 15; 255 64; 256 70; 
 257 46; 258 9; 261 10; 263 37; 264 15; 
 267 19; 269 19; 271 12; 275 13; 277 151; 
 278 151; 279 110; 281 24; 290 17; 291 35; 
 292 31; 293 17; 295 15; 303 10; 306 53; 
 307 74; 308 25; 309 56; 310 15; 318 20; 
 320 747; 321 211; 322 57; 323 15; 335 8; 
 339 6; 351 14; 364 7; 365 15; 367 36; 
 368 12; 372 12; 374 12; 375 31; 376 8; 
 377 12; 379 10; 390 28; 391 53; 392 17; 
 408 11; 465 16; 469 9; 480 24; 481 24; 
 482 13; 493 15; 494 6; 495 36; 496 14; 
 508 63; 509 27; 510 9; 555 16; 556 8; 
 570 53; 571 30; 572 15; 583 28; 584 14; 
 585 9; 

Name: M000000_A379001-101-xxx_NA_1217549,38_PRED_MDN35_FAME_RL3_2
Synon: MST N: RL3_2
Synon: RI: 1217549,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A379001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A379001-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/bbbb211a-ef51-454d-8318-79533dbb1495.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 2999
Num Peaks: 139
 70 127; 76 106; 77 88; 79 44; 82 26; 
 83 313; 85 160; 87 83; 89 75; 92 21; 
 97 194; 98 72; 100 34; 108 28; 110 28; 
 113 54; 115 256; 116 178; 117 1000; 119 93; 
 122 13; 123 49; 124 31; 125 44; 126 26; 
 127 36; 129 902; 132 176; 134 85; 136 41; 
 139 28; 140 13; 141 34; 143 646; 144 85; 
 145 204; 152 41; 154 59; 156 41; 157 251; 
 160 39; 163 83; 166 13; 168 16; 169 26; 
 170 26; 172 36; 175 121; 176 21; 177 65; 
 182 13; 187 41; 191 318; 193 39; 196 8; 
 200 26; 201 93; 202 39; 209 111; 210 10; 
 211 18; 218 307; 220 41; 222 41; 225 26; 
 227 517; 228 41; 235 18; 238 5; 240 8; 
 241 36; 247 109; 255 41; 257 191; 258 34; 
 261 83; 262 26; 264 5; 269 16; 271 47; 
 277 16; 279 16; 284 13; 288 13; 291 109; 
 293 8; 298 8; 301 23; 302 10; 324 16; 
 326 8; 328 16; 329 13; 331 18; 335 10; 
 340 5; 342 23; 343 23; 344 8; 345 13; 
 349 10; 351 5; 356 23; 357 23; 361 26; 
 365 284; 367 16; 369 16; 370 5; 371 10; 
 373 8; 374 8; 376 5; 377 5; 381 5; 
 384 5; 387 16; 388 8; 393 10; 394 5; 
 397 8; 400 5; 406 8; 407 10; 411 5; 
 412 10; 414 57; 415 52; 416 18; 421 5; 
 426 3; 430 10; 431 8; 432 5; 446 5; 
 447 5; 450 3; 452 5; 453 5; 

Name: M000000_A380001-101-xxx_NA_1214125,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1214125,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A380001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A380001-101-xxx_
Synon: MST SEL MASS: 201|200|499|336|409
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/9bcef654-25d6-4da0-9226-37d0e71c8bf7.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 3000
Num Peaks: 212
 70 10; 71 29; 76 19; 81 161; 82 17; 
 83 44; 84 4; 85 12; 91 79; 93 122; 
 95 164; 96 15; 97 16; 99 16; 103 28; 
 105 119; 107 132; 108 21; 109 79; 110 8; 
 111 10; 115 17; 117 102; 119 188; 120 37; 
 121 111; 122 25; 123 45; 124 5; 125 5; 
 127 8; 129 188; 131 301; 132 52; 133 123; 
 134 43; 135 108; 136 22; 137 28; 138 4; 
 139 3; 141 21; 143 100; 144 133; 145 121; 
 146 75; 150 10; 151 18; 152 4; 153 8; 
 157 131; 158 35; 159 77; 160 17; 161 62; 
 162 26; 163 49; 164 11; 165 8; 167 6; 
 169 28; 171 82; 172 24; 173 104; 174 21; 
 175 92; 176 18; 177 64; 178 10; 179 7; 
 181 10; 183 35; 185 168; 187 193; 188 40; 
 189 234; 190 142; 191 106; 192 19; 193 10; 
 195 12; 197 23; 200 741; 201 1000; 202 180; 
 203 79; 204 31; 205 111; 208 6; 209 13; 
 210 4; 211 33; 212 7; 213 34; 214 10; 
 215 27; 217 38; 218 155; 219 289; 220 51; 
 221 16; 222 5; 223 13; 224 5; 225 19; 
 226 5; 227 16; 228 37; 229 20; 230 4; 
 231 12; 232 4; 233 7; 234 3; 235 9; 
 237 38; 238 8; 239 19; 240 6; 241 12; 
 242 5; 243 6; 245 14; 246 10; 247 8; 
 248 4; 249 9; 250 5; 251 9; 253 18; 
 254 10; 255 20; 256 5; 257 5; 259 26; 
 260 11; 261 13; 262 6; 263 7; 264 13; 
 265 8; 267 11; 268 4; 269 7; 271 6; 
 272 4; 273 18; 274 45; 275 14; 276 4; 
 277 8; 279 49; 280 15; 283 3; 285 4; 
 287 4; 289 11; 290 6; 292 17; 293 8; 
 294 4; 295 17; 296 4; 297 3; 303 31; 
 304 9; 305 8; 306 10; 307 8; 308 5; 
 309 18; 310 4; 313 3; 315 3; 318 106; 
 319 29; 320 9; 321 11; 322 30; 323 38; 
 324 11; 325 5; 333 3; 336 274; 337 68; 
 338 18; 339 5; 355 3; 369 3; 375 8; 
 389 4; 390 4; 391 17; 392 5; 393 5; 
 409 43; 410 12; 411 5; 429 5; 465 7; 
 480 8; 481 17; 482 7; 483 4; 493 3; 
 498 7; 499 212; 500 80; 501 23; 502 5; 
 511 4; 526 5; 

Name: M000000_A381001-101-xxx_NA_1218257,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1218257,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A381001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A381001-101-xxx_
Synon: MST SEL MASS: 498|426|237|146|190
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/906ac114-73b6-44d2-a86d-77ae5b28cb8f.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 3001
Num Peaks: 229
 70 13; 71 38; 76 28; 79 117; 81 253; 
 82 22; 83 68; 84 11; 85 55; 86 4; 
 87 4; 91 146; 93 217; 95 257; 96 25; 
 97 27; 99 128; 100 9; 103 36; 105 220; 
 107 245; 108 45; 109 136; 110 15; 111 14; 
 113 11; 115 30; 117 174; 119 346; 120 87; 
 121 183; 122 58; 123 77; 124 9; 125 8; 
 127 17; 129 329; 131 300; 132 135; 133 273; 
 134 217; 135 206; 136 51; 137 46; 138 6; 
 139 7; 143 164; 144 337; 145 183; 146 1000; 
 150 20; 151 38; 152 6; 153 25; 155 53; 
 157 234; 158 58; 159 240; 160 51; 161 124; 
 162 43; 163 58; 164 24; 165 14; 166 6; 
 168 89; 169 59; 171 151; 173 194; 175 234; 
 176 51; 177 50; 178 9; 179 17; 181 17; 
 183 71; 185 208; 187 423; 188 101; 189 464; 
 190 638; 191 162; 192 27; 194 4; 195 30; 
 196 10; 197 37; 200 337; 201 515; 202 171; 
 203 174; 204 45; 205 68; 208 9; 209 28; 
 211 77; 212 18; 213 49; 214 16; 215 41; 
 216 18; 217 49; 218 91; 219 146; 221 152; 
 222 26; 223 61; 224 16; 225 39; 226 11; 
 227 27; 228 19; 229 27; 230 7; 231 14; 
 233 16; 234 21; 235 19; 237 996; 238 177; 
 239 81; 240 16; 241 21; 242 10; 243 15; 
 246 75; 247 19; 248 6; 249 11; 250 4; 
 251 18; 253 26; 254 14; 255 27; 256 9; 
 257 12; 258 5; 259 9; 261 11; 262 5; 
 263 9; 264 7; 265 10; 267 16; 268 6; 
 269 14; 270 6; 271 18; 272 27; 273 14; 
 274 14; 275 9; 277 20; 279 108; 280 35; 
 282 5; 283 8; 284 6; 285 9; 286 10; 
 287 5; 289 14; 290 9; 292 124; 293 43; 
 294 13; 295 8; 297 12; 298 4; 299 5; 
 300 4; 303 15; 305 32; 306 13; 307 11; 
 308 5; 309 11; 311 5; 318 87; 319 25; 
 320 7; 321 22; 322 6; 323 11; 324 14; 
 325 26; 326 9; 336 51; 337 22; 338 7; 
 339 6; 345 4; 351 4; 353 8; 365 9; 
 369 10; 375 14; 376 5; 389 6; 390 9; 
 391 14; 393 40; 394 11; 408 15; 409 14; 
 411 9; 412 5; 421 6; 426 199; 427 86; 
 428 25; 429 13; 436 5; 465 9; 480 16; 
 481 13; 483 18; 484 6; 498 310; 499 119; 
 500 34; 501 12; 511 19; 512 7; 517 16; 
 518 10; 526 26; 527 10; 583 9; 

Name: M000000_A381002-101-xxx_NA_1217191,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1217191,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A381002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A381002-101-xxx_
Synon: MST SEL MASS: 565|75|97|111|125
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2c913260-728b-4dae-8f9d-1928d40a3994.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 3002
Num Peaks: 242
 70 67; 71 344; 72 25; 76 54; 77 62; 
 79 83; 81 177; 82 69; 83 260; 84 13; 
 85 254; 86 39; 87 7; 88 23; 89 128; 
 91 267; 92 49; 93 42; 94 57; 95 46; 
 96 41; 97 269; 98 23; 99 110; 103 267; 
 104 11; 105 112; 106 7; 107 138; 108 20; 
 109 115; 110 28; 111 82; 113 26; 114 7; 
 115 41; 117 10; 119 157; 120 7; 121 59; 
 123 62; 125 67; 127 46; 129 228; 130 38; 
 133 21; 135 162; 136 29; 137 20; 139 75; 
 140 18; 141 29; 142 5; 143 93; 144 23; 
 145 93; 146 3; 150 16; 151 15; 153 42; 
 154 23; 155 100; 156 5; 157 49; 158 23; 
 159 25; 161 120; 162 144; 164 20; 166 8; 
 167 33; 169 102; 171 34; 172 16; 173 23; 
 175 70; 177 34; 179 25; 180 18; 181 26; 
 182 13; 183 7; 184 7; 186 11; 195 20; 
 199 25; 201 28; 203 16; 204 10; 205 10; 
 210 16; 212 5; 224 23; 225 13; 237 33; 
 238 26; 240 7; 242 10; 243 20; 244 46; 
 246 33; 249 65; 250 33; 253 16; 255 16; 
 257 13; 258 8; 259 3; 260 15; 261 11; 
 265 3; 269 39; 273 16; 274 7; 275 26; 
 277 5; 278 13; 282 16; 289 5; 290 8; 
 297 8; 299 7; 301 7; 303 8; 304 8; 
 309 28; 310 7; 314 7; 315 3; 317 7; 
 319 11; 320 7; 321 3; 323 20; 324 11; 
 326 11; 328 5; 330 16; 332 7; 342 25; 
 353 8; 354 3; 363 5; 365 10; 372 8; 
 374 13; 376 5; 378 10; 380 3; 383 7; 
 384 7; 386 36; 393 11; 396 8; 397 5; 
 398 7; 399 13; 400 10; 405 11; 409 11; 
 410 3; 412 7; 417 3; 419 11; 421 5; 
 422 7; 424 5; 428 3; 429 23; 430 8; 
 435 10; 436 5; 439 3; 440 3; 447 8; 
 451 8; 454 3; 455 10; 457 5; 460 8; 
 464 10; 465 5; 467 5; 469 5; 471 3; 
 472 18; 475 7; 480 7; 481 3; 486 5; 
 488 11; 493 3; 494 7; 501 8; 503 10; 
 504 11; 505 5; 506 3; 507 7; 508 3; 
 513 3; 515 3; 517 11; 519 8; 520 16; 
 522 11; 524 11; 527 11; 528 3; 530 7; 
 531 5; 532 5; 534 8; 536 8; 538 8; 
 543 5; 544 3; 545 8; 547 3; 549 7; 
 550 13; 551 8; 552 3; 553 10; 555 5; 
 556 5; 561 7; 565 1000; 566 416; 567 123; 
 568 21; 569 5; 571 3; 573 5; 574 5; 
 583 3; 584 23; 585 5; 586 5; 592 3; 
 594 8; 597 7; 

Name: M000000_A381003-101-xxx_NA_1217758,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1217758,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A381003-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A381003-101-xxx_
Synon: MST SEL MASS: 204|361|433|452|191
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4812b5ce-b23a-4633-95e6-c308c4d6840e.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 3003
Num Peaks: 44
 103 159; 117 40; 129 169; 130 30; 133 40; 
 143 40; 169 100; 189 50; 191 349; 193 90; 
 204 1000; 205 169; 207 129; 217 319; 218 60; 
 219 30; 221 30; 230 70; 231 30; 243 60; 
 245 40; 257 40; 265 20; 271 60; 285 109; 
 286 20; 287 20; 291 30; 293 30; 305 109; 
 306 30; 318 100; 319 60; 320 20; 331 30; 
 343 30; 344 20; 361 299; 362 80; 363 40; 
 375 40; 433 40; 434 20; 451 20; 

Name: M000000_A386001-101-xxx_NA_1233669,38_PRED_MDN35_FAME_20|1_16|1_Mycolic_acid_1MeO
Synon: MST N: 20|1_16|1_Mycolic_acid_1MeO
Synon: RI: 1233669,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A386001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A386001-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/2a9e5d87-ca09-4b36-9cbe-7478aa69ce9e.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 3004
Num Peaks: 310
 70 108; 71 128; 76 18; 77 18; 78 10; 
 79 113; 80 107; 81 652; 82 218; 83 550; 
 84 93; 85 108; 86 8; 87 127; 88 12; 
 89 807; 90 67; 92 18; 93 143; 94 150; 
 95 728; 96 280; 97 437; 98 105; 99 42; 
 100 13; 101 53; 102 8; 103 305; 104 27; 
 105 75; 106 28; 107 137; 108 105; 109 545; 
 110 167; 111 232; 112 45; 113 53; 114 18; 
 115 35; 116 22; 118 12; 119 72; 120 38; 
 121 232; 122 87; 123 330; 124 115; 125 90; 
 126 22; 127 45; 128 13; 129 305; 130 58; 
 131 38; 132 13; 133 658; 134 125; 135 235; 
 136 78; 137 162; 138 87; 139 43; 140 17; 
 141 47; 142 15; 143 77; 144 13; 145 80; 
 146 87; 150 60; 151 97; 152 77; 153 35; 
 154 17; 155 37; 156 8; 157 42; 158 8; 
 159 298; 160 43; 161 45; 162 15; 163 52; 
 164 37; 165 62; 166 67; 167 28; 168 15; 
 169 32; 170 12; 171 22; 172 12; 173 47; 
 174 10; 175 28; 176 12; 177 35; 178 23; 
 179 47; 180 45; 181 20; 182 8; 183 43; 
 184 8; 185 37; 186 8; 187 25; 188 10; 
 189 20; 191 35; 192 22; 193 38; 194 32; 
 195 13; 197 15; 199 30; 201 25; 202 7; 
 203 12; 204 12; 205 27; 206 28; 208 35; 
 211 8; 213 18; 215 78; 216 15; 217 13; 
 218 18; 219 37; 220 128; 221 72; 222 47; 
 225 7; 227 15; 228 7; 229 52; 230 12; 
 231 12; 232 10; 233 35; 234 33; 235 37; 
 236 47; 237 13; 239 7; 241 13; 243 17; 
 244 7; 245 13; 246 50; 247 73; 248 98; 
 249 128; 250 33; 255 12; 257 17; 258 8; 
 259 17; 260 12; 261 32; 262 27; 263 20; 
 264 53; 269 17; 270 5; 271 13; 272 7; 
 273 13; 274 8; 275 43; 276 17; 277 18; 
 278 10; 279 8; 283 20; 284 5; 285 10; 
 287 10; 288 8; 289 22; 290 20; 291 13; 
 292 10; 293 23; 294 12; 296 8; 298 7; 
 299 5; 301 10; 302 7; 303 22; 304 10; 
 305 12; 306 5; 307 37; 308 13; 309 17; 
 315 10; 316 7; 317 12; 318 10; 319 12; 
 321 20; 322 13; 323 10; 325 15; 329 12; 
 330 10; 331 12; 332 8; 333 13; 334 5; 
 335 37; 336 12; 337 15; 339 1000; 340 287; 
 341 67; 343 20; 344 13; 345 12; 346 10; 
 347 8; 349 7; 351 7; 352 5; 353 48; 
 354 13; 357 27; 358 18; 359 15; 360 7; 
 361 8; 363 3; 365 27; 366 8; 367 17; 
 368 412; 369 122; 370 33; 371 37; 372 25; 
 373 13; 374 5; 375 8; 377 5; 379 25; 
 380 8; 381 82; 382 27; 383 10; 384 3; 
 385 27; 386 20; 389 12; 390 5; 391 5; 
 393 20; 394 7; 395 17; 396 5; 397 162; 
 398 47; 399 30; 400 15; 403 8; 404 7; 
 405 3; 409 7; 411 8; 412 3; 413 12; 
 417 13; 418 7; 427 5; 431 13; 432 7; 
 437 10; 438 3; 445 8; 446 7; 451 5; 
 455 3; 459 7; 460 5; 462 5; 463 5; 
 465 3; 483 5; 484 35; 485 33; 486 8; 
 487 5; 493 5; 494 5; 495 3; 501 3; 
 507 7; 508 3; 512 82; 513 37; 514 7; 
 515 3; 521 8; 544 45; 545 18; 546 5; 

Name: M000000_A389001-101-xxx_NA_1235210,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1235210,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A389001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A389001-101-xxx_
Synon: MST SEL MASS: 550|371|239|385|313
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/044dabf3-196b-4768-a8dd-ce2910b57dd1.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 3005
Num Peaks: 90
 70 33; 71 299; 81 93; 82 21; 83 153; 
 84 69; 85 170; 86 16; 87 19; 93 17; 
 95 134; 96 20; 97 102; 98 80; 101 73; 
 103 39; 107 13; 109 90; 111 48; 112 26; 
 113 24; 115 17; 116 63; 117 83; 118 11; 
 123 56; 125 23; 129 300; 130 62; 131 111; 
 132 42; 137 27; 139 12; 143 12; 145 15; 
 146 174; 151 13; 154 20; 156 12; 157 8; 
 158 19; 159 12; 165 13; 168 8; 171 27; 
 182 13; 184 7; 187 31; 188 24; 189 51; 
 190 8; 201 70; 202 11; 215 8; 227 20; 
 239 255; 240 40; 241 10; 243 17; 248 24; 
 255 10; 257 29; 271 9; 285 13; 299 13; 
 311 28; 313 247; 314 54; 315 15; 329 20; 
 367 43; 368 11; 371 1000; 372 269; 373 74; 
 374 12; 384 35; 385 173; 386 45; 387 48; 
 388 12; 409 8; 423 26; 424 7; 444 11; 
 451 9; 465 9; 479 8; 507 16; 550 36; 

Name: M000000_A389002-101-xxx_NA_1241574,62_PRED_MDN35_FAME_20|0_16|1_Mycolic_acid_1MeO
Synon: MST N: 20|0_16|1_Mycolic_acid_1MeO
Synon: RI: 1241574,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A389002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A389002-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/60c3a743-88e8-4ca8-9153-f36d3bb8f349.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 3006
Num Peaks: 197
 70 67; 71 151; 76 14; 77 12; 79 46; 
 80 35; 81 252; 82 106; 83 355; 84 60; 
 85 109; 86 9; 87 123; 88 13; 89 523; 
 90 43; 91 104; 92 11; 93 59; 94 46; 
 95 303; 96 135; 97 355; 98 74; 99 39; 
 100 10; 101 45; 103 276; 104 29; 105 39; 
 107 54; 108 34; 109 207; 110 78; 111 192; 
 112 29; 113 40; 114 14; 115 33; 116 24; 
 117 77; 119 36; 120 11; 121 79; 122 29; 
 123 124; 124 48; 125 76; 126 17; 127 31; 
 128 11; 129 257; 130 49; 131 27; 133 455; 
 134 66; 135 86; 136 27; 137 64; 138 37; 
 139 26; 140 11; 141 26; 142 11; 143 78; 
 144 12; 145 55; 146 102; 150 23; 151 46; 
 152 33; 153 18; 154 11; 155 18; 156 5; 
 157 25; 159 304; 160 41; 161 29; 163 15; 
 164 13; 165 23; 166 34; 167 16; 168 9; 
 169 17; 170 7; 171 20; 172 9; 173 37; 
 174 5; 175 10; 177 10; 178 15; 179 17; 
 180 23; 181 11; 183 15; 185 29; 186 7; 
 187 16; 188 5; 197 7; 199 20; 201 22; 
 213 13; 215 60; 216 10; 219 11; 220 87; 
 221 37; 222 21; 227 15; 229 39; 230 9; 
 233 12; 234 12; 235 23; 236 17; 241 14; 
 243 11; 246 12; 247 21; 250 14; 255 15; 
 257 14; 258 8; 261 11; 262 16; 264 42; 
 269 15; 271 15; 275 14; 276 9; 277 12; 
 283 25; 285 11; 289 10; 290 10; 291 8; 
 292 12; 293 15; 296 12; 297 12; 303 8; 
 304 5; 305 9; 307 31; 308 9; 309 15; 
 311 12; 317 5; 318 9; 319 7; 321 13; 
 323 7; 325 24; 332 7; 335 15; 336 7; 
 337 38; 341 1000; 342 266; 343 73; 344 10; 
 345 9; 347 5; 351 7; 353 36; 359 8; 
 365 21; 368 379; 369 107; 373 12; 377 4; 
 379 21; 380 7; 381 56; 382 17; 384 13; 
 388 10; 391 5; 395 17; 397 224; 398 68; 
 411 7; 439 5; 485 4; 486 28; 487 18; 
 509 10; 514 47; 515 18; 523 10; 537 4; 
 546 50; 547 22; 

Name: M000000_A390001-101-xxx_NA_1237102,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1237102,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A390001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A390001-101-xxx_
Synon: MST SEL MASS: 579|75|97|111|125
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/4253eb01-2183-4162-83da-e795d60e42e7.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 3007
Num Peaks: 80
 70 72; 71 442; 76 53; 77 77; 81 79; 
 82 72; 83 337; 84 39; 85 279; 86 19; 
 87 15; 88 10; 89 125; 91 290; 92 23; 
 95 69; 96 57; 97 382; 98 37; 99 127; 
 101 79; 103 323; 104 29; 110 13; 111 203; 
 112 24; 113 77; 115 61; 123 18; 125 114; 
 126 13; 127 46; 129 56; 130 7; 137 10; 
 139 53; 140 8; 141 30; 144 5; 152 5; 
 153 28; 154 7; 155 20; 167 18; 168 4; 
 169 11; 181 13; 185 5; 195 11; 197 9; 
 199 5; 221 22; 227 4; 241 7; 255 7; 
 269 9; 281 20; 283 11; 297 7; 311 7; 
 349 3; 353 8; 355 21; 367 5; 381 5; 
 395 6; 409 6; 423 6; 429 9; 437 6; 
 451 6; 479 7; 493 4; 504 4; 563 25; 
 577 5; 579 1000; 580 449; 581 130; 582 27; 

Name: M000000_A391001-101-xxx_NA_1243424,12_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1243424,12
Synon: RI MDN35 FAME: PRED
Synon: MST: A391001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A391001-101-xxx_
Synon: MST SEL MASS: 299|550|252|97|111
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/259d26c2-efa6-4dec-a639-d9508fecc94e.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 3008
Num Peaks: 99
 70 332; 71 1000; 79 40; 80 16; 81 206; 
 82 350; 83 841; 84 253; 85 557; 86 43; 
 87 143; 88 17; 89 25; 91 10; 93 28; 
 95 157; 96 211; 97 818; 98 226; 99 165; 
 100 21; 101 71; 102 22; 107 21; 109 77; 
 110 95; 111 452; 112 111; 113 91; 115 88; 
 116 73; 117 15; 121 29; 122 7; 123 46; 
 124 70; 125 256; 126 70; 127 55; 136 5; 
 137 26; 138 47; 139 130; 140 46; 141 34; 
 143 64; 144 15; 151 11; 152 35; 153 75; 
 154 35; 155 26; 157 43; 158 11; 159 6; 
 163 17; 165 6; 166 25; 167 49; 168 29; 
 169 21; 171 47; 172 13; 173 6; 180 17; 
 181 32; 182 20; 183 15; 185 66; 186 13; 
 194 13; 195 23; 196 16; 197 8; 199 56; 
 200 11; 205 5; 210 11; 213 29; 214 6; 
 222 6; 223 9; 224 47; 227 21; 229 5; 
 241 25; 252 159; 253 45; 255 54; 279 12; 
 281 75; 282 11; 297 75; 298 260; 299 832; 
 300 161; 301 18; 550 107; 551 46; 

Name: M000000_A391002-101-xxx_NA_1241453,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1241453,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A391002-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A391002-101-xxx_
Synon: MST SEL MASS: 129|285|357|339|145
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/467175b0-9ada-4e2c-81a7-99cef520ac48.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 3009
Num Peaks: 48
 77 38; 79 54; 80 23; 81 136; 89 21; 
 91 25; 93 37; 94 12; 95 128; 101 34; 
 103 180; 104 14; 105 24; 107 21; 109 57; 
 115 33; 117 52; 121 29; 122 9; 123 27; 
 129 1000; 130 140; 131 177; 135 21; 137 22; 
 145 145; 151 16; 158 7; 171 15; 173 10; 
 201 70; 202 8; 211 42; 214 6; 215 14; 
 227 10; 241 11; 247 9; 257 39; 259 11; 
 264 25; 269 5; 285 106; 301 14; 314 17; 
 339 45; 357 96; 410 26; 

Name: M000000_A405001-101-xxx_NA_1271408,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1271408,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A405001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A405001-101-xxx_
Synon: MST SEL MASS: 371|397|576|239|264
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/56e051b6-1459-4556-b32b-fdab9cad6ed7.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 3010
Num Peaks: 429
 70 269; 71 738; 76 41; 77 54; 78 13; 
 79 137; 80 79; 81 606; 82 213; 83 817; 
 84 282; 85 504; 86 39; 87 55; 88 9; 
 89 49; 90 2; 91 53; 92 4; 93 141; 
 95 673; 96 181; 97 551; 98 467; 99 136; 
 101 353; 102 32; 103 228; 104 24; 105 47; 
 106 10; 107 94; 108 47; 109 323; 110 98; 
 111 209; 112 150; 113 71; 114 5; 115 66; 
 116 233; 117 232; 118 32; 119 44; 121 160; 
 122 32; 123 171; 124 56; 125 65; 126 31; 
 127 31; 129 1000; 130 229; 131 380; 132 135; 
 133 92; 134 33; 135 161; 136 31; 137 139; 
 138 51; 139 34; 140 11; 141 21; 143 46; 
 144 1; 146 489; 150 22; 151 100; 152 61; 
 153 26; 154 13; 155 25; 156 11; 157 23; 
 158 47; 159 32; 160 6; 161 18; 162 7; 
 163 31; 164 12; 165 85; 166 55; 167 20; 
 168 8; 169 24; 171 95; 172 19; 173 19; 
 174 10; 175 15; 176 4; 177 20; 178 13; 
 179 26; 180 25; 181 13; 182 9; 183 18; 
 185 63; 187 82; 188 56; 189 103; 190 19; 
 191 34; 192 7; 193 40; 194 12; 195 13; 
 196 5; 197 11; 198 2; 199 22; 201 230; 
 202 35; 203 28; 204 13; 205 15; 207 146; 
 208 32; 209 32; 210 7; 211 10; 212 1; 
 213 27; 214 11; 215 29; 216 5; 217 21; 
 218 8; 219 11; 220 39; 221 75; 222 21; 
 223 14; 224 3; 225 9; 227 63; 228 12; 
 229 15; 230 6; 231 5; 232 4; 233 4; 
 234 3; 235 18; 236 14; 237 11; 239 375; 
 240 66; 241 39; 242 13; 243 37; 244 16; 
 245 27; 246 65; 247 49; 248 16; 249 17; 
 250 4; 251 6; 253 24; 254 7; 255 36; 
 257 105; 258 20; 259 12; 260 3; 261 5; 
 262 21; 264 444; 265 293; 266 53; 267 23; 
 268 6; 269 31; 270 10; 271 24; 272 7; 
 273 5; 274 1; 275 2; 276 1; 277 3; 
 279 13; 281 64; 282 15; 283 39; 284 16; 
 285 24; 286 10; 287 5; 288 1; 289 4; 
 290 1; 291 3; 292 1; 293 4; 295 21; 
 296 7; 297 26; 298 10; 299 24; 300 10; 
 301 7; 302 2; 303 1; 304 1; 305 3; 
 307 66; 308 14; 309 7; 311 58; 313 610; 
 314 140; 315 31; 316 6; 317 2; 318 1; 
 319 3; 320 4; 321 3; 322 1; 323 6; 
 325 28; 326 5; 327 36; 328 20; 329 29; 
 330 8; 331 5; 332 3; 333 2; 334 1; 
 335 2; 336 12; 337 50; 338 36; 339 190; 
 340 48; 341 45; 342 16; 343 10; 344 3; 
 345 2; 346 2; 347 1; 348 1; 349 1; 
 351 4; 352 1; 353 21; 354 28; 355 51; 
 356 14; 357 11; 358 3; 359 2; 360 1; 
 361 5; 362 2; 363 2; 364 1; 365 6; 
 367 190; 368 44; 369 17; 371 966; 372 317; 
 373 86; 374 15; 375 3; 377 4; 378 2; 
 379 2; 380 22; 381 36; 382 9; 383 14; 
 385 904; 386 273; 387 114; 388 24; 389 6; 
 390 1; 391 3; 393 102; 394 24; 395 20; 
 397 905; 398 285; 399 81; 400 17; 401 6; 
 402 3; 403 20; 404 6; 405 4; 406 1; 
 407 19; 408 8; 409 37; 410 255; 411 201; 
 412 58; 413 51; 414 14; 415 11; 416 3; 
 417 4; 418 1; 419 2; 421 37; 422 9; 
 423 121; 424 34; 425 6; 426 2; 427 2; 
 429 15; 430 4; 431 4; 432 1; 433 1; 
 435 25; 436 7; 437 23; 438 10; 439 2; 
 440 1; 441 5; 442 2; 443 1; 444 1; 
 445 1; 447 1; 449 58; 450 17; 451 14; 
 452 11; 453 3; 454 1; 455 3; 456 1; 
 457 1; 459 1; 461 2; 462 1; 463 15; 
 464 5; 465 9; 466 10; 467 5; 468 1; 
 469 1; 470 2; 471 1; 473 1; 475 4; 
 476 1; 477 33; 478 12; 479 36; 480 51; 
 481 15; 482 3; 483 2; 484 1; 485 1; 
 489 4; 490 2; 491 30; 492 11; 493 7; 
 494 21; 495 8; 496 2; 497 2; 498 1; 
 501 1; 503 7; 504 1; 505 19; 506 7; 
 507 2; 508 5; 509 2; 510 1; 511 1; 
 512 1; 519 13; 520 5; 521 1; 523 1; 
 525 1; 526 1; 533 57; 534 21; 535 5; 
 536 1; 537 1; 539 2; 540 1; 547 15; 
 548 6; 549 3; 550 1; 551 1; 552 1; 
 553 2; 554 1; 561 6; 562 2; 563 2; 
 564 1; 565 1; 566 1; 567 2; 568 1; 
 575 21; 576 168; 577 69; 578 15; 579 2; 
 580 1; 581 1; 584 1; 595 1; 

Name: M000000_A406001-101-xxx_NA_1271810,5_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1271810,5
Synon: RI MDN35 FAME: PRED
Synon: MST: A406001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A406001-101-xxx_
Synon: MST SEL MASS: 371|395|574|239|262
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/b09d9542-c8e1-4048-97fe-1e35e397fcbb.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 3011
Num Peaks: 281
 70 55; 71 479; 76 19; 77 61; 78 38; 
 79 294; 80 234; 81 673; 82 158; 83 390; 
 84 100; 85 349; 86 22; 87 27; 88 8; 
 89 48; 90 10; 91 99; 92 49; 93 234; 
 94 138; 95 644; 96 161; 97 279; 98 138; 
 99 119; 100 15; 101 182; 102 19; 103 171; 
 104 27; 105 95; 106 51; 107 148; 108 69; 
 109 325; 110 125; 111 104; 112 32; 113 51; 
 114 8; 115 40; 116 104; 117 169; 118 28; 
 119 62; 120 41; 121 154; 122 56; 123 184; 
 124 76; 125 42; 126 7; 127 28; 129 1000; 
 130 179; 131 307; 132 77; 133 105; 134 50; 
 135 161; 136 63; 137 111; 138 34; 139 27; 
 140 10; 141 19; 143 29; 144 5; 145 54; 
 146 247; 150 76; 151 59; 152 29; 153 14; 
 154 11; 155 22; 156 14; 157 15; 158 12; 
 159 40; 160 8; 161 53; 162 44; 163 67; 
 164 119; 165 51; 166 14; 167 17; 169 18; 
 171 42; 172 11; 173 23; 174 19; 175 45; 
 176 27; 177 43; 178 96; 179 28; 180 6; 
 181 14; 182 9; 185 30; 186 8; 187 47; 
 188 23; 189 57; 190 10; 191 36; 192 12; 
 193 29; 194 10; 196 10; 197 11; 199 10; 
 201 96; 202 16; 203 26; 207 100; 208 30; 
 209 24; 213 12; 214 8; 215 15; 216 10; 
 218 16; 219 10; 220 19; 221 61; 223 12; 
 224 5; 225 10; 226 4; 227 17; 228 6; 
 229 10; 231 11; 233 16; 234 26; 235 18; 
 236 5; 238 7; 239 197; 240 33; 241 14; 
 243 40; 244 19; 245 26; 246 11; 247 14; 
 248 15; 253 15; 254 9; 255 7; 256 6; 
 257 19; 258 9; 259 6; 260 4; 261 59; 
 262 559; 263 188; 264 39; 265 12; 269 15; 
 271 6; 272 6; 275 9; 276 3; 277 8; 
 278 6; 279 15; 281 32; 283 28; 285 15; 
 289 3; 290 6; 293 8; 297 16; 299 9; 
 300 3; 304 5; 305 73; 306 14; 311 16; 
 312 12; 313 252; 314 52; 315 11; 317 9; 
 318 6; 319 3; 327 28; 328 9; 329 15; 
 335 39; 336 25; 337 52; 338 22; 339 7; 
 340 9; 349 3; 351 3; 352 3; 355 32; 
 358 6; 359 7; 361 5; 365 4; 367 23; 
 368 6; 371 486; 372 133; 373 33; 374 7; 
 378 8; 379 2; 381 6; 383 8; 384 6; 
 385 320; 386 91; 387 43; 388 13; 389 6; 
 391 11; 392 2; 394 2; 395 199; 396 66; 
 397 22; 403 11; 406 5; 407 9; 408 99; 
 409 66; 410 20; 411 19; 412 7; 413 6; 
 414 4; 418 5; 421 7; 423 11; 426 3; 
 429 18; 430 9; 431 10; 433 4; 448 4; 
 450 2; 451 4; 453 3; 458 2; 461 6; 
 463 11; 466 2; 470 2; 475 11; 477 11; 
 478 5; 493 4; 495 2; 500 2; 505 3; 
 510 2; 517 3; 520 2; 530 2; 532 2; 
 535 7; 552 4; 557 3; 559 3; 573 3; 
 574 49; 575 16; 576 6; 579 4; 594 2; 
 596 2; 

Name: M000000_A410001-101-xxx_NA_1282850,62_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1282850,62
Synon: RI MDN35 FAME: PRED
Synon: MST: A410001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A410001-101-xxx_
Synon: MST SEL MASS: 341|313|578|239|267
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/de49d20d-3b53-4921-96ad-d2f8829c0683.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 3012
Num Peaks: 223
 70 40; 71 264; 72 9; 76 13; 77 15; 
 78 4; 79 17; 80 8; 81 82; 82 22; 
 83 134; 84 79; 85 165; 86 14; 87 12; 
 88 5; 89 19; 91 6; 93 18; 94 7; 
 95 127; 96 23; 97 119; 98 101; 99 55; 
 100 7; 101 37; 102 6; 103 253; 104 25; 
 105 19; 107 13; 108 4; 109 80; 110 12; 
 111 57; 112 33; 113 49; 114 7; 115 36; 
 116 34; 117 86; 118 9; 119 7; 121 15; 
 122 4; 123 40; 124 8; 125 20; 126 7; 
 127 16; 129 1000; 130 155; 131 187; 132 25; 
 133 19; 135 22; 136 5; 137 21; 138 5; 
 139 8; 140 4; 141 6; 142 3; 143 14; 
 145 850; 146 121; 151 9; 152 3; 153 5; 
 154 10; 155 6; 156 10; 157 10; 158 14; 
 159 6; 163 3; 165 10; 166 3; 167 4; 
 168 4; 169 5; 170 8; 171 32; 172 5; 
 173 10; 175 3; 179 3; 181 3; 182 4; 
 183 3; 184 4; 185 19; 186 6; 187 5; 
 188 28; 189 98; 190 16; 191 7; 193 6; 
 195 3; 199 12; 200 3; 201 111; 202 18; 
 203 10; 207 18; 208 4; 210 4; 213 14; 
 214 5; 215 17; 216 4; 221 6; 223 3; 
 227 23; 228 4; 229 10; 238 5; 239 140; 
 240 25; 241 16; 242 3; 243 25; 244 6; 
 245 7; 248 9; 249 4; 253 4; 255 11; 
 256 3; 257 72; 258 16; 259 6; 265 3; 
 266 3; 267 114; 268 20; 269 12; 270 3; 
 271 17; 272 5; 281 8; 282 3; 283 17; 
 284 4; 285 19; 286 4; 287 3; 295 6; 
 297 7; 298 3; 299 22; 300 6; 301 3; 
 311 20; 312 3; 313 505; 314 122; 315 34; 
 316 5; 325 6; 327 29; 328 25; 329 141; 
 330 35; 331 10; 339 11; 340 3; 341 461; 
 342 122; 343 32; 344 5; 354 13; 355 31; 
 356 26; 357 132; 358 36; 359 10; 367 17; 
 368 4; 369 24; 370 7; 371 7; 379 3; 
 381 3; 382 11; 383 13; 384 62; 385 215; 
 386 64; 387 28; 388 6; 395 13; 396 4; 
 397 3; 399 4; 403 5; 409 3; 411 4; 
 412 59; 413 174; 414 59; 415 22; 416 6; 
 423 10; 424 3; 431 3; 437 4; 451 9; 
 452 3; 465 3; 479 8; 480 3; 493 4; 
 507 4; 535 8; 536 3; 549 4; 565 3; 
 577 4; 578 19; 579 8; 

Name: M000000_A412001-101-xxx_NA_1286594,38_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1286594,38
Synon: RI MDN35 FAME: PRED
Synon: MST: A412001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A412001-101-xxx_
Synon: MST SEL MASS: 371|395|574|239|262
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/e8305a74-c339-49aa-87ee-8019dd0f8d4a.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 3013
Num Peaks: 61
 71 412; 79 229; 80 147; 81 480; 82 132; 
 83 317; 84 67; 85 256; 93 133; 94 64; 
 95 398; 97 207; 98 115; 99 67; 101 129; 
 103 138; 107 96; 109 200; 110 72; 111 100; 
 113 53; 116 69; 117 159; 121 120; 123 159; 
 124 74; 129 1000; 130 152; 131 247; 135 166; 
 137 82; 146 181; 150 74; 151 66; 164 77; 
 175 54; 178 64; 187 43; 189 58; 201 124; 
 239 230; 240 49; 257 52; 262 456; 263 146; 
 305 74; 313 331; 314 69; 337 55; 371 581; 
 372 131; 385 443; 386 112; 387 59; 395 199; 
 396 40; 408 111; 409 90; 410 41; 574 59; 
 575 37; 

Name: M000000_A416001-101-xxx_NA_1294479,25_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1294479,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A416001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A416001-101-xxx_
Synon: MST SEL MASS: 371|397|576|239|264
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/0b37f661-8cfa-4674-a660-387064d3fb45.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 3014
Num Peaks: 243
 70 133; 71 423; 76 33; 77 52; 79 102; 
 80 67; 81 337; 82 110; 83 429; 84 125; 
 85 260; 86 15; 87 19; 91 37; 93 107; 
 94 53; 95 408; 96 121; 97 311; 98 240; 
 99 108; 100 18; 101 164; 102 15; 103 137; 
 105 55; 107 83; 108 50; 109 244; 110 75; 
 111 144; 112 74; 113 65; 115 72; 116 118; 
 117 153; 118 28; 119 43; 120 16; 121 109; 
 122 26; 123 121; 124 44; 125 53; 126 13; 
 127 44; 129 1000; 130 181; 131 239; 132 95; 
 133 73; 134 22; 135 123; 136 28; 137 105; 
 138 29; 139 26; 141 19; 143 27; 145 47; 
 146 250; 150 44; 151 49; 152 44; 153 19; 
 154 22; 155 24; 157 19; 158 39; 159 19; 
 162 19; 163 25; 164 33; 165 43; 166 40; 
 167 18; 169 19; 171 74; 172 14; 174 12; 
 175 21; 177 32; 178 26; 179 22; 180 20; 
 181 15; 182 10; 184 17; 185 29; 187 45; 
 188 43; 189 63; 190 20; 193 53; 195 23; 
 199 12; 201 149; 202 27; 203 21; 207 307; 
 208 75; 209 67; 211 17; 213 34; 214 12; 
 215 18; 217 25; 219 26; 221 55; 225 18; 
 227 52; 229 15; 234 23; 236 27; 239 214; 
 240 47; 241 35; 243 32; 244 22; 245 21; 
 246 56; 247 25; 248 11; 249 22; 255 26; 
 257 69; 258 22; 261 11; 262 118; 263 52; 
 264 252; 265 127; 266 16; 267 45; 269 41; 
 271 34; 275 7; 277 9; 279 13; 281 109; 
 283 459; 284 108; 285 42; 286 10; 295 37; 
 297 50; 298 18; 299 14; 300 8; 303 6; 
 307 25; 308 19; 311 262; 313 419; 314 110; 
 315 24; 317 8; 320 6; 326 15; 335 12; 
 337 51; 338 19; 339 94; 341 70; 342 25; 
 348 5; 355 70; 364 8; 365 13; 367 136; 
 368 32; 370 13; 371 660; 372 195; 373 51; 
 374 12; 376 4; 377 6; 379 6; 380 12; 
 381 23; 382 10; 384 15; 385 576; 386 175; 
 387 59; 388 16; 393 74; 394 20; 395 52; 
 396 19; 397 458; 398 138; 399 21; 400 15; 
 407 20; 408 35; 409 49; 410 133; 411 91; 
 412 35; 413 26; 421 28; 422 11; 423 87; 
 424 32; 425 7; 427 9; 435 15; 437 20; 
 438 7; 449 49; 452 8; 458 5; 463 12; 
 464 9; 466 12; 469 3; 477 18; 478 14; 
 479 27; 480 36; 488 4; 491 30; 494 9; 
 495 4; 505 19; 517 10; 523 6; 533 41; 
 535 12; 537 9; 547 10; 554 6; 562 4; 
 568 3; 574 11; 575 17; 576 65; 577 25; 
 582 4; 592 3; 596 4; 

Name: M000000_A419001-101-xxx_NA_1300981_PRED_MDN35_FAME_NA
Synon: MST N: NA
Synon: RI: 1300981
Synon: RI MDN35 FAME: PRED
Synon: MST: A419001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A419001-101-xxx_
Synon: MST SEL MASS: 371|399|578|239|267
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3e7d5566-26f5-4755-b066-367c9566b34f.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 3016
Num Peaks: 269
 70 74; 71 554; 72 47; 76 19; 77 23; 
 78 4; 79 30; 80 12; 81 171; 82 40; 
 83 282; 84 141; 85 337; 86 27; 87 42; 
 88 5; 89 20; 91 9; 93 29; 94 9; 
 95 255; 96 39; 97 232; 98 171; 99 101; 
 100 16; 101 146; 102 15; 103 77; 104 9; 
 105 17; 107 25; 108 7; 109 170; 110 24; 
 111 109; 112 54; 113 53; 114 7; 115 28; 
 116 125; 117 160; 118 20; 119 12; 121 34; 
 122 6; 123 95; 124 14; 125 40; 126 14; 
 127 22; 129 564; 130 118; 131 209; 132 80; 
 133 38; 134 6; 135 35; 136 7; 137 46; 
 138 8; 139 15; 140 12; 141 13; 142 3; 
 143 25; 144 5; 145 29; 146 330; 150 4; 
 151 19; 152 5; 153 8; 154 38; 155 12; 
 156 20; 157 13; 158 38; 159 22; 160 4; 
 163 6; 165 20; 166 4; 167 6; 168 14; 
 169 8; 170 19; 171 54; 172 9; 173 10; 
 174 7; 175 6; 177 4; 179 6; 181 4; 
 182 14; 183 6; 184 7; 185 27; 186 3; 
 187 63; 188 48; 189 107; 190 19; 191 11; 
 193 8; 195 4; 196 4; 197 5; 199 12; 
 201 117; 202 18; 203 13; 207 41; 208 7; 
 209 7; 210 12; 211 4; 213 17; 214 5; 
 215 14; 216 3; 219 4; 221 10; 222 3; 
 223 3; 224 3; 225 3; 227 39; 228 7; 
 229 10; 230 4; 232 4; 237 3; 238 13; 
 239 222; 240 38; 241 16; 242 4; 243 26; 
 244 7; 245 14; 246 3; 248 42; 249 11; 
 250 3; 253 3; 255 15; 256 4; 257 50; 
 258 11; 259 8; 261 7; 265 4; 266 13; 
 267 152; 268 29; 269 20; 270 4; 271 15; 
 272 4; 273 3; 281 12; 282 3; 283 20; 
 284 4; 285 16; 286 5; 287 4; 295 4; 
 297 12; 298 3; 299 18; 300 5; 301 5; 
 309 3; 310 3; 311 32; 312 9; 313 249; 
 314 57; 315 15; 316 3; 325 7; 327 18; 
 328 6; 329 21; 330 5; 338 3; 339 29; 
 340 10; 341 223; 342 58; 343 15; 344 3; 
 353 3; 354 39; 355 26; 356 8; 357 20; 
 358 5; 367 47; 368 12; 369 18; 370 4; 
 371 1000; 372 274; 373 76; 374 12; 381 7; 
 382 34; 383 19; 384 41; 385 197; 386 56; 
 387 47; 388 12; 389 3; 395 42; 396 12; 
 397 4; 399 893; 400 271; 401 73; 402 14; 
 403 14; 404 4; 409 13; 410 5; 411 5; 
 412 36; 413 160; 414 51; 415 41; 416 11; 
 417 3; 423 31; 424 10; 431 9; 432 3; 
 437 14; 438 5; 441 5; 444 11; 445 3; 
 451 28; 452 9; 465 11; 466 4; 469 4; 
 472 9; 473 3; 479 22; 480 7; 493 13; 
 494 5; 507 10; 508 4; 521 8; 522 4; 
 535 25; 536 11; 549 8; 550 3; 563 3; 
 577 11; 578 58; 579 24; 580 5; 

Name: M000000_A426001-101-xxx_NA_1305324,25_PRED_MDN35_FAME_NA426001
Synon: MST N: NA426001
Synon: RI: 1305324,25
Synon: RI MDN35 FAME: PRED
Synon: MST: A426001-101
Synon: MST ISOTOPE: 101
Synon: MST ID: A426001-101-xxx_
Synon: MST SEL MASS: NA
Synon: GMD LINK: http://gmd.mpimp-golm.mpg.de/Analytes/3eb9bb87-077f-4f7f-bd4a-984fd496b685.aspx
Synon: GMD VERS: 21.Nov.2011 21:57 hummel
CAS#: NA
Comment: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60%
DB#: 3017
Num Peaks: 241
 70 3; 71 4; 72 8; 76 20; 77 14; 
 78 1; 79 1; 81 41; 82 2; 83 6; 
 84 0; 85 10; 87 3; 88 4; 89 7; 
 91 0; 92 0; 95 1; 97 4; 99 7; 
 101 18; 102 7; 103 250; 104 20; 105 7; 
 109 20; 111 6; 113 8; 114 1; 115 9; 
 116 5; 117 63; 118 4; 119 3; 120 0; 
 125 2; 127 7; 128 2; 129 257; 130 32; 
 131 32; 132 3; 133 46; 134 3; 135 4; 
 139 5; 140 3; 141 8; 142 13; 143 48; 
 144 3; 145 18; 146 1; 150 1; 151 2; 
 153 5; 154 2; 155 40; 156 4; 157 67; 
 158 5; 159 6; 161 4; 163 4; 164 0; 
 167 2; 169 218; 170 30; 171 21; 172 1; 
 173 5; 175 2; 176 1; 177 6; 179 1; 
 181 4; 182 1; 183 21; 184 2; 185 11; 
 186 1; 187 3; 188 0; 189 46; 190 6; 
 191 87; 192 12; 193 6; 194 0; 195 1; 
 196 0; 197 2; 199 12; 201 4; 202 1; 
 203 11; 204 111; 205 44; 206 11; 207 9; 
 208 2; 209 1; 213 1; 215 25; 216 4; 
 217 1000; 218 206; 219 95; 220 13; 221 13; 
 222 4; 223 3; 227 3; 229 16; 230 96; 
 231 45; 232 15; 233 7; 234 2; 235 1; 
 241 1; 243 76; 244 17; 245 22; 246 4; 
 247 11; 248 3; 249 2; 251 1; 255 1; 
 257 26; 258 3; 259 12; 260 2; 261 1; 
 262 1; 263 4; 264 1; 265 1; 270 0; 
 271 142; 272 34; 273 23; 274 3; 275 3; 
 276 1; 277 1; 278 1; 281 0; 285 1; 
 287 2; 288 2; 289 16; 290 3; 291 6; 
 292 3; 293 3; 294 0; 296 0; 301 0; 
 303 1; 304 1; 305 12; 306 3; 307 2; 
 308 1; 317 4; 318 3; 319 26; 320 15; 
 321 3; 322 1; 327 1; 329 1; 331 12; 
 332 6; 333 4; 335 1; 337 0; 341 1; 
 343 1; 345 2; 346 0; 347 2; 348 0; 
 349 1; 355 1; 358 0; 359 1; 360 4; 
 361 380; 362 131; 363 64; 364 13; 365 3; 
 366 1; 368 0; 372 1; 379 1; 380 1; 
 385 1; 386 0; 400 0; 402 1; 403 2; 
 407 1; 412 0; 415 0; 417 1; 418 0; 
 419 2; 420 1; 422 0; 427 1; 429 1; 
 433 0; 435 2; 436 3; 437 61; 438 25; 
 439 11; 440 2; 450 2; 451 47; 452 18; 
 453 8; 454 2; 455 1; 456 0; 460 0; 
 465 0; 468 0; 502 0; 505 0; 515 1; 
 518 0; 519 0; 545 1; 559 1; 560 1; 
 579 0; 

