ACCESSION: MSBNK-Osaka_Univ-OUF00039
RECORD_TITLE: 2-Oxobutyric acid; GC-EI-TOF; MS; n TMS; RT:425.296 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$NAME: 2-Oxobutyrate
CH$NAME: 2-Oxobutyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₆O₃
CH$EXACT_MASS: 102.03169
CH$SMILES: CCC(=O)C(O)=O
CH$IUPAC: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
CH$LINK: CAS 600-18-0
CH$LINK: CHEBI 16763 30831
CH$LINK: CHEMSPIDER 57
CH$LINK: KEGG C00109
CH$LINK: LIPIDMAPS LMFA01060002
CH$LINK: PUBCHEM CID:58
CH$LINK: INCHIKEY TYEYBOSBBBHJIV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9060524

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$CHROMATOGRAPHY: RETENTION_INDEX 1267.060
AC$CHROMATOGRAPHY: RETENTION_TIME 425.296 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0gbj-1900000000-8daa299f5bc38a7f9b3e
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  85 146 146
  86 78 78
  87 70 70
  88 15 15
  89 451 451
  90 32 32
  91 24 24
  98 26 26
  99 16 16
  100 107 107
  101 770 770
  102 106 106
  103 78 78
  104 8 8
  105 29 29
  106 4 4
  109 3 3
  111 4 4
  112 28 28
  113 13 13
  114 23 23
  115 16 16
  116 84 84
  117 999 999
  118 111 111
  119 52 52
  122 3 3
  126 1 1
  127 4 4
  128 340 340
  129 47 47
  130 25 25
  131 72 72
  132 18 18
  133 95 95
  134 14 14
  135 4 4
  138 1 1
  139 5 5
  141 19 19
  142 12 12
  143 3 3
  144 17 17
  145 52 52
  146 7 7
  147 804 804
  148 136 136
  149 60 60
  150 7 7
  156 16 16
  157 43 43
  158 37 37
  159 5 5
  163 39 39
  164 8 8
  166 1 1
  171 1 1
  172 41 41
  173 15 15
  174 132 132
  175 16 16
  176 8 8
  177 5 5
  185 52 52
  186 38 38
  187 7 7
  188 9 9
  190 3 3
  191 209 209
  192 33 33
  193 20 20
  200 14 14
  202 3 3
  203 3 3
  204 32 32
  213 2 2
  215 2 2
  216 30 30
  217 2 2
  218 7 7
  223 2 2
  224 7 7
  228 4 4
  231 1 1
  242 1 1
  244 2 2
  245 4 4
  248 36 36
  249 5 5
  251 2 2
  252 1 1
  256 1 1
  260 57 57
  261 17 17
  262 1 1
  267 2 2
  273 3 3
  276 130 130
  277 35 35
  278 7 7
  286 1 1
  293 2 2
  315 2 2
  323 1 1
  352 1 1
  390 5 5
  391 1 1
  397 2 2
  402 1 1
  411 1 1
  413 2 2
  417 2 2
  419 1 1
  421 2 2
  427 1 1
  430 1 1
  431 2 2
  436 3 3
  444 2 2
  457 1 1
  466 1 1
  468 2 2
  478 2 2
  487 2 2
  493 2 2
  494 1 1
  496 1 1
//