ACCESSION: MSBNK-Kazusa-KZ000080
RECORD_TITLE: 2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; BP:147
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01698_P000053

CH$NAME: alpha-Ketoglutaric acid
CH$NAME: 2-Oxoglutaric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₆O₅
CH$EXACT_MASS: 146.02152
CH$SMILES: OC(=O)CCC(=O)C(O)=O
CH$IUPAC: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
CH$LINK: CAS 328-50-7
CH$LINK: KEGG C00026
CH$LINK: INCHIKEY KPGXRSRHYNQIFN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5033179

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1729.5
AC$CHROMATOGRAPHY: RETENTION_TIME 805.741 sec

MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-000b-3910000000-4097b7eb52c2910a4277
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
  82 131 131
  83 17 17
  84 204 204
  85 42 42
  86 46 46
  87 18 18
  88 15 15
  89 795 795
  90 74 74
  91 59 59
  92 10 10
  93 20 20
  94 3 3
  95 8 8
  96 8 8
  97 7 7
  98 26 26
  99 25 25
  100 37 37
  101 24 24
  102 25 25
  103 35 35
  104 8 8
  105 21 21
  106 2 2
  107 2 2
  108 1 1
  109 7 7
  110 15 15
  111 25 25
  112 264 264
  113 31 31
  114 8 8
  115 47 47
  116 14 14
  117 36 36
  118 6 6
  119 14 14
  120 2 2
  121 2 2
  122 1 1
  123 1 1
  124 3 3
  125 16 16
  126 139 139
  127 34 34
  128 34 34
  129 51 51
  130 15 15
  131 45 45
  132 14 14
  133 115 115
  134 17 17
  135 13 13
  136 1 1
  137 1 1
  138 7 7
  139 5 5
  140 7 7
  141 3 3
  142 14 14
  143 11 11
  144 7 7
  145 13 13
  146 4 4
  147 999 999
  148 168 168
  149 103 103
  150 12 12
  151 4 4
  152 3 3
  153 6 6
  154 82 82
  155 20 20
  156 482 482
  157 64 64
  158 38 38
  159 13 13
  160 8 8
  161 3 3
  162 1 1
  163 17 17
  164 3 3
  165 2 2
  166 1 1
  168 1 1
  169 1 1
  170 162 162
  171 31 31
  172 50 50
  173 25 25
  174 14 14
  175 4 4
  176 2 2
  181 1 1
  182 17 17
  183 16 16
  184 16 16
  185 4 4
  186 160 160
  187 23 23
  188 9 9
  189 2 2
  190 4 4
  191 1 1
  197 1 1
  198 508 508
  199 82 82
  200 37 37
  201 42 42
  202 119 119
  203 19 19
  204 6 6
  205 1 1
  212 1 1
  213 1 1
  214 6 6
  215 1 1
  216 4 4
  217 2 2
  218 1 1
  227 1 1
  228 4 4
  229 99 99
  230 19 19
  231 6 6
  232 1 1
  242 1 1
  243 3 3
  244 46 46
  245 13 13
  246 6 6
  247 1 1
  260 2 2
  261 1 1
  272 8 8
  273 6 6
  274 3 3
  287 1 1
  288 98 98
  289 29 29
  290 11 11
  291 2 2
  303 2 2
  304 76 76
  305 17 17
  306 7 7
  307 1 1
  319 5 5
  320 1 1
//