ACCESSION: MSBNK-RIKEN-PR010214
RECORD_TITLE: Phenylpyruvic acid; GC-EI-TOF; MS; 1 TMS; 1 MEOX; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: beta-Phenylpyruvic acid
CH$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 114-76-1
CH$LINK: NIKKAJI J193.612C
CH$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$CHROMATOGRAPHY: RETENTION_INDEX 1584
AC$CHROMATOGRAPHY: RETENTION_TIME 424.272 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C13H19NO3Si
MS$FOCUSED_ION: DERIVATIVE_MASS 265.11342
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS; 1 MEOX
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9100000000-fdd48b632e63c8478078
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  60 14 14
  61 17 17
  62 14 14
  63 45 45
  64 14 14
  65 96 96
  66 6 6
  67 1 1
  70 15 15
  71 4 4
  72 17 17
  73 999 999
  74 107 107
  75 98 98
  76 15 15
  77 38 38
  78 8 8
  79 6 6
  82 2 2
  83 1 1
  84 47 47
  85 5 5
  86 4 4
  87 7 7
  88 5 5
  89 175 175
  90 79 79
  91 205 205
  92 18 18
  93 2 2
  98 1 1
  100 2 2
  101 1 1
  102 4 4
  103 6 6
  104 3 3
  105 10 10
  106 1 1
  107 1 1
  110 1 1
  114 2 2
  115 5 5
  116 198 198
  117 63 63
  118 7 7
  119 1 1
  121 4 4
  122 2 2
  125 1 1
  130 3 3
  131 2 2
  132 2 2
  133 2 2
  135 2 2
  137 1 1
  142 1 1
  143 2 2
  144 5 5
  145 1 1
  146 3 3
  147 11 11
  148 5 5
  149 1 1
  151 3 3
  160 1 1
  174 4 4
  175 4 4
  176 2 2
  189 33 33
  190 7 7
  191 8 8
  192 1 1
  250 28 28
  251 5 5
  252 1 1
  265 16 16
  266 3 3
//