ACCESSION: MSBNK-RIKEN-PR010008
RECORD_TITLE: 4-Hydroxyphenylacetic acid; GC-EI-TOF; MS; 2 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$NAME: 4-Hydroxyphenylacetic acid
CH$NAME: 4-Hydroxyphenylacetate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₈O₃
CH$EXACT_MASS: 152.04734
CH$SMILES: OC(=O)Cc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
CH$LINK: CAS 156-38-7
CH$LINK: CHEBI 18101
CH$LINK: KEGG C00642
CH$LINK: NIKKAJI J5.873D
CH$LINK: PUBCHEM 3915
CH$LINK: INCHIKEY XQXPVVBIMDBYFF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5059745

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$CHROMATOGRAPHY: RETENTION_INDEX 1635.5
AC$CHROMATOGRAPHY: RETENTION_TIME 405.145 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C14H24O3Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 296.1264
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9410000000-678591f03aba45c2a6ae
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  60 4 4
  61 16 16
  62 3 3
  63 12 12
  64 2 2
  65 3 3
  66 1 1
  67 4 4
  69 1 1
  70 2 2
  71 3 3
  72 11 11
  73 999 999
  74 90 90
  75 121 121
  76 11 11
  77 25 25
  78 10 10
  79 6 6
  81 1 1
  82 7 7
  83 3 3
  84 1 1
  85 4 4
  87 2 2
  88 1 1
  89 32 32
  90 18 18
  91 12 12
  92 1 1
  93 2 2
  95 2 2
  97 1 1
  99 1 1
  101 1 1
  102 2 2
  103 11 11
  104 8 8
  105 15 15
  106 2 2
  107 5 5
  109 2 2
  111 1 1
  115 2 2
  116 1 1
  117 16 16
  118 3 3
  119 5 5
  120 1 1
  121 4 4
  123 1 1
  131 5 5
  132 1 1
  133 31 31
  134 5 5
  135 17 17
  136 2 2
  137 3 3
  145 3 3
  146 1 1
  147 45 45
  148 9 9
  149 40 40
  150 6 6
  151 3 3
  161 10 10
  162 3 3
  163 34 34
  164 113 113
  165 19 19
  166 5 5
  175 1 1
  177 17 17
  178 5 5
  179 153 153
  180 24 24
  181 7 7
  191 10 10
  192 1 1
  193 3 3
  195 1 1
  206 2 2
  207 1 1
  208 2 2
  209 3 3
  210 1 1
  221 1 1
  225 6 6
  226 1 1
  237 5 5
  238 1 1
  252 67 67
  253 25 25
  254 10 10
  255 2 2
  265 2 2
  281 44 44
  282 11 11
  283 4 4
  296 46 46
  297 12 12
  298 4 4
//