ACCESSION: MSBNK-RIKEN-PR010083
RECORD_TITLE: 4-Hydroxyphenylpyruvic acid; GC-EI-TOF; MS; 3 TMS; 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$NAME: 4-Hydroxyphenylpyruvic acid
CH$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: NIKKAJI J101.877I
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$CHROMATOGRAPHY: RETENTION_INDEX 1766
AC$CHROMATOGRAPHY: RETENTION_TIME 432.898 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C18H32O4Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 396.16084
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00xr-9340000000-087aad2497b3493d27c0
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  60 3 3
  61 8 8
  62 2 2
  63 5 5
  64 1 1
  65 4 4
  66 8 8
  67 2 2
  69 1 1
  70 4 4
  71 4 4
  72 11 11
  73 999 999
  74 84 84
  75 67 67
  76 7 7
  77 34 34
  78 3 3
  79 5 5
  81 1 1
  83 3 3
  84 1 1
  85 3 3
  87 2 2
  88 1 1
  89 8 8
  90 2 2
  91 19 19
  92 2 2
  93 3 3
  95 10 10
  96 1 1
  97 1 1
  99 1 1
  101 1 1
  102 2 2
  103 8 8
  104 4 4
  105 11 11
  106 1 1
  107 2 2
  109 1 1
  115 5 5
  116 1 1
  117 8 8
  118 2 2
  119 6 6
  120 1 1
  121 4 4
  123 2 2
  131 16 16
  132 2 2
  133 36 36
  134 5 5
  135 16 16
  136 2 2
  137 2 2
  145 2 2
  146 1 1
  147 124 124
  148 21 21
  149 16 16
  150 2 2
  151 17 17
  152 3 3
  153 1 1
  161 9 9
  162 3 3
  163 16 16
  164 3 3
  165 2 2
  175 1 1
  176 1 1
  177 10 10
  178 7 7
  179 22 22
  180 3 3
  181 2 2
  191 4 4
  192 4 4
  193 41 41
  194 8 8
  195 3 3
  206 3 3
  207 2 2
  209 3 3
  219 1 1
  221 1 1
  223 2 2
  225 1 1
  235 1 1
  236 1 1
  237 9 9
  238 2 2
  239 1 1
  251 13 13
  252 6 6
  253 4 4
  265 6 6
  266 5 5
  267 480 480
  268 114 114
  269 46 46
  270 7 7
  271 1 1
  281 1 1
  340 1 1
  341 24 24
  342 10 10
  343 4 4
  344 1 1
  369 5 5
  370 2 2
//