ACCESSION: MSBNK-Osaka_Univ-OUF00066
RECORD_TITLE: 4-Hydroxyphenylpyruvic acid; GC-EI-TOF; MS; n TMS; RT:733.285 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$NAME: 4-Hydroxyphenylpyruvate
CH$NAME: 4-Hydroxyphenylpyruvic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₈O₄
CH$EXACT_MASS: 180.04226
CH$SMILES: OC(=O)C(=O)Cc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
CH$LINK: CAS 156-39-8
CH$LINK: CHEBI 36242 15999
CH$LINK: CHEMSPIDER 954
CH$LINK: KEGG C01179
CH$LINK: PUBCHEM CID:979
CH$LINK: INCHIKEY KKADPXVIOXHVKN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80166017

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$CHROMATOGRAPHY: RETENTION_INDEX 1901.881
AC$CHROMATOGRAPHY: RETENTION_TIME 733.285 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-002f-1920000000-75b07d9c09371340939f
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
  85 28 28
  86 14 14
  87 8 8
  88 9 9
  89 277 277
  90 54 54
  91 64 64
  92 8 8
  93 9 9
  94 3 3
  95 17 17
  96 2 2
  97 1 1
  98 3 3
  99 3 3
  100 10 10
  101 4 4
  102 13 13
  103 46 46
  104 36 36
  105 35 35
  106 5 5
  107 25 25
  108 2 2
  109 5 5
  110 1 1
  111 2 2
  112 1 1
  114 5 5
  115 21 21
  116 181 181
  117 42 42
  118 5 5
  119 14 14
  120 5 5
  121 23 23
  122 3 3
  123 4 4
  124 2 2
  125 1 1
  128 5 5
  129 5 5
  130 26 26
  131 24 24
  132 24 24
  133 26 26
  134 14 14
  135 102 102
  136 18 18
  137 7 7
  138 1 1
  142 3 3
  143 2 2
  144 3 3
  145 9 9
  146 9 9
  147 51 51
  148 18 18
  149 82 82
  150 38 38
  151 13 13
  152 1 1
  156 2 2
  158 6 6
  159 6 6
  160 66 66
  161 35 35
  162 88 88
  163 77 77
  164 28 28
  165 14 14
  166 4 4
  169 1 1
  170 3 3
  171 2 2
  172 5 5
  173 5 5
  174 31 31
  175 14 14
  176 12 12
  177 51 51
  178 10 10
  179 154 154
  180 30 30
  181 11 11
  182 3 3
  187 1 1
  188 22 22
  189 40 40
  190 999 999
  191 193 193
  192 58 58
  193 12 12
  194 1 1
  195 1 1
  196 1 1
  197 1 1
  202 3 3
  203 5 5
  204 100 100
  205 55 55
  206 32 32
  207 6 6
  209 1 1
  216 2 2
  218 5 5
  219 3 3
  220 2 2
  221 1 1
  223 7 7
  224 2 2
  230 1 1
  231 2 2
  232 46 46
  233 11 11
  234 8 8
  235 3 3
  236 2 2
  237 1 1
  246 2 2
  247 1 1
  248 1 1
  249 1 1
  252 1 1
  262 6 6
  263 5 5
  264 5 5
  265 7 7
  266 2 2
  267 7 7
  268 3 3
  269 1 1
  276 1 1
  277 199 199
  278 186 186
  279 101 101
  280 43 43
  281 11 11
  282 2 2
  294 1 1
  295 1 1
  307 8 8
  308 5 5
  309 2 2
  322 4 4
  323 3 3
  324 2 2
  337 2 2
  338 63 63
  339 44 44
  340 12 12
  341 2 2
  352 1 1
  353 32 32
  354 22 22
  355 6 6
//