ACCESSION: MSBNK-Osaka_Univ-OUF00055
RECORD_TITLE: 3-Hydroxypyruvic acid; GC-EI-TOF; MS; n TMS; RT:458.644 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$NAME: 3-Hydroxypyruvate
CH$NAME: 3-Hydroxypyruvic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃H₄O₄
CH$EXACT_MASS: 104.01096
CH$SMILES: OCC(=O)C(O)=O
CH$IUPAC: InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)
CH$LINK: CAS 1113-60-6
CH$LINK: CHEBI 17180 30841
CH$LINK: CHEMSPIDER 939
CH$LINK: KEGG C00168
CH$LINK: PUBCHEM CID:964
CH$LINK: INCHIKEY HHDDCCUIIUWNGJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40149588

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$CHROMATOGRAPHY: RETENTION_INDEX 1324.329
AC$CHROMATOGRAPHY: RETENTION_TIME 458.644 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-03ds-2910000000-bc634dfde6ae74b517bf
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  85 106 106
  86 84 84
  87 45 45
  88 47 47
  89 779 779
  90 74 74
  91 37 37
  92 6 6
  93 6 6
  94 3 3
  95 1 1
  96 3 3
  97 1 1
  98 36 36
  99 18 18
  100 177 177
  101 29 29
  102 38 38
  103 233 233
  104 30 30
  105 37 37
  106 4 4
  107 2 2
  112 1 1
  113 13 13
  114 980 980
  115 124 124
  116 53 53
  117 46 46
  118 5 5
  119 52 52
  120 6 6
  121 2 2
  124 6 6
  125 1 1
  126 2 2
  127 2 2
  128 75 75
  129 15 15
  130 26 26
  131 109 109
  132 21 21
  133 126 126
  134 20 20
  135 12 12
  141 1 1
  142 10 10
  143 4 4
  144 10 10
  145 2 2
  146 4 4
  147 999 999
  148 163 163
  149 88 88
  150 10 10
  151 3 3
  156 9 9
  157 15 15
  158 39 39
  159 11 11
  160 14 14
  161 3 3
  162 2 2
  163 87 87
  164 14 14
  165 9 9
  167 1 1
  169 1 1
  172 60 60
  173 15 15
  174 9 9
  175 1 1
  176 2 2
  177 31 31
  178 4 4
  183 1 1
  186 86 86
  187 39 39
  188 32 32
  189 6 6
  190 3 3
  191 31 31
  192 5 5
  193 1 1
  194 1 1
  195 2 2
  198 1 1
  200 1 1
  201 51 51
  202 10 10
  203 6 6
  204 16 16
  205 5 5
  206 1 1
  209 1 1
  211 1 1
  215 2 2
  216 5 5
  217 3 3
  218 1 1
  219 4 4
  220 4 4
  226 1 1
  227 1 1
  230 2 2
  231 5 5
  232 2 2
  234 8 8
  235 3 3
  236 1 1
  246 61 61
  247 12 12
  248 5 5
  249 2 2
  258 1 1
  261 1 1
  262 419 419
  263 95 95
  264 40 40
  265 5 5
  277 1 1
  278 1 1
  297 1 1
  299 1 1
  309 1 1
  315 1 1
  316 1 1
  324 1 1
  351 1 1
  352 1 1
  357 1 1
  360 1 1
  394 1 1
  407 1 1
  410 1 1
  414 1 1
  433 1 1
  465 1 1
  481 1 1
  496 1 1
//