ACCESSION: MSBNK-Kazusa-KZ000083
RECORD_TITLE: Phenylpyruvic acid; GC-EI-TOF; MS; 1 TMS; BP:89
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_01713_P000053

CH$NAME: Phenylpyruvic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₈O₃
CH$EXACT_MASS: 164.04734
CH$SMILES: OC(=O)C(=O)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
CH$LINK: CAS 156-06-9
CH$LINK: KEGG C00166
CH$LINK: INCHIKEY BTNMPGBKDVTSJY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1042281

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 1833.5
AC$CHROMATOGRAPHY: RETENTION_TIME 851.878 sec

MS$FOCUSED_ION: BASE_PEAK 89
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00ko-9700000000-1a891469df1de787159b
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  82 8 8
  83 4 4
  84 192 192
  85 24 24
  86 21 21
  87 38 38
  88 30 30
  89 999 999
  90 538 538
  91 975 975
  92 89 89
  93 11 11
  94 1 1
  95 2 2
  96 1 1
  98 5 5
  99 3 3
  100 9 9
  101 4 4
  102 17 17
  103 30 30
  104 16 16
  105 48 48
  106 5 5
  107 4 4
  108 3 3
  109 1 1
  110 5 5
  111 1 1
  112 1 1
  114 13 13
  115 24 24
  116 982 982
  117 506 506
  118 55 55
  119 8 8
  120 3 3
  121 23 23
  122 12 12
  123 1 1
  125 5 5
  127 1 1
  128 3 3
  129 3 3
  130 14 14
  131 11 11
  132 10 10
  133 12 12
  134 2 2
  135 12 12
  136 2 2
  137 4 4
  142 6 6
  143 13 13
  144 21 21
  145 6 6
  146 17 17
  147 58 58
  148 26 26
  149 5 5
  150 2 2
  151 17 17
  152 2 2
  153 1 1
  158 1 1
  159 1 1
  160 5 5
  161 2 2
  162 3 3
  163 1 1
  164 1 1
  173 1 1
  174 22 22
  175 25 25
  176 9 9
  177 2 2
  179 2 2
  188 1 1
  189 165 165
  190 36 36
  191 44 44
  192 7 7
  193 2 2
  218 1 1
  219 1 1
  235 1 1
  250 134 134
  251 25 25
  252 7 7
  253 1 1
  265 52 52
  266 10 10
  267 2 2
//