ACCESSION: MSBNK-Osaka_Univ-OUF00113
RECORD_TITLE: 2-Oxoglutaric acid; GC-EI-TOF; MS; n TMS; RT:585.793 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

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$LINK: CHEBI 16810 30915 30916
CH$LINK: CHEMSPIDER 50
CH$LINK: KEGG C00026
CH$LINK: PUBCHEM CID:51
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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1567.762
AC$CHROMATOGRAPHY: RETENTION_TIME 585.793 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0002-1910000000-3277227b9c4da4baa1f7
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
  85 38 38
  86 46 46
  87 18 18
  88 14 14
  89 567 567
  90 51 51
  91 52 52
  92 13 13
  93 31 31
  94 2 2
  95 13 13
  96 9 9
  97 7 7
  98 26 26
  99 25 25
  100 36 36
  101 23 23
  102 25 25
  103 37 37
  104 7 7
  105 21 21
  106 1 1
  107 1 1
  108 2 2
  109 7 7
  110 13 13
  111 23 23
  112 254 254
  113 32 32
  114 8 8
  115 46 46
  116 16 16
  117 38 38
  118 7 7
  119 15 15
  120 2 2
  121 1 1
  124 3 3
  125 18 18
  126 144 144
  127 35 35
  128 37 37
  129 54 54
  130 20 20
  131 48 48
  132 17 17
  133 132 132
  134 21 21
  135 17 17
  136 1 1
  138 6 6
  139 5 5
  140 8 8
  141 2 2
  142 17 17
  143 14 14
  144 7 7
  145 18 18
  146 3 3
  147 999 999
  148 166 166
  149 107 107
  150 13 13
  151 4 4
  152 2 2
  153 7 7
  154 89 89
  155 23 23
  156 495 495
  157 69 69
  158 39 39
  159 14 14
  160 9 9
  161 4 4
  162 1 1
  163 19 19
  164 4 4
  165 2 2
  168 2 2
  169 1 1
  170 185 185
  171 39 39
  172 60 60
  173 29 29
  174 17 17
  175 3 3
  176 1 1
  182 22 22
  183 22 22
  184 20 20
  185 4 4
  186 179 179
  187 28 28
  188 12 12
  189 1 1
  190 6 6
  191 1 1
  197 1 1
  198 548 548
  199 101 101
  200 43 43
  201 40 40
  202 126 126
  203 23 23
  204 7 7
  205 2 2
  214 7 7
  215 1 1
  216 5 5
  217 2 2
  220 1 1
  228 4 4
  229 135 135
  230 26 26
  231 9 9
  232 2 2
  243 3 3
  244 47 47
  245 15 15
  246 6 6
  260 2 2
  272 10 10
  273 7 7
  274 3 3
  275 1 1
  287 1 1
  288 128 128
  289 43 43
  290 17 17
  291 3 3
  303 2 2
  304 116 116
  305 28 28
  306 15 15
  319 15 15
  320 3 3
//