ACCESSION: MSBNK-RIKEN-PR010183
RECORD_TITLE: 2-Coumaric 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$NAME: o-Coumaric acid
CH$NAME: trans-2-Hydroxycinnamate
CH$NAME: trans-2-Hydroxycinnamic acid
CH$NAME: 2-Coumaric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₈O₃
CH$EXACT_MASS: 164.04734
CH$SMILES: OC(=O)C=Cc(c1)c(O)ccc1
CH$IUPAC: InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
CH$LINK: CAS 614-60-8
CH$LINK: CHEBI 18125
CH$LINK: KEGG C01772
CH$LINK: NIKKAJI J55.415D
CH$LINK: PUBCHEM 4905
CH$LINK: INCHIKEY PMOWTIHVNWZYFI-AATRIKPKSA-N
CH$LINK: COMPTOX DTXSID10883240

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$CHROMATOGRAPHY: RETENTION_INDEX 1667.8
AC$CHROMATOGRAPHY: RETENTION_TIME 445.771 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C15H24O3Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 308.1264
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00dj-9710000000-829ded288e3ec8312160
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  60 9 9
  61 22 22
  62 11 11
  63 33 33
  64 9 9
  65 14 14
  66 20 20
  67 5 5
  69 2 2
  70 6 6
  71 6 6
  72 23 23
  73 999 999
  74 103 103
  75 128 128
  76 21 21
  77 44 44
  78 7 7
  79 18 18
  80 1 1
  81 2 2
  82 1 1
  83 9 9
  84 2 2
  85 10 10
  86 2 2
  87 8 8
  88 4 4
  89 52 52
  90 35 35
  91 49 49
  92 7 7
  93 3 3
  94 1 1
  95 3 3
  97 2 2
  98 1 1
  99 2 2
  100 1 1
  101 17 17
  102 15 15
  103 17 17
  104 4 4
  105 14 14
  106 2 2
  107 2 2
  109 1 1
  110 1 1
  111 1 1
  113 2 2
  114 2 2
  115 43 43
  116 9 9
  117 11 11
  118 64 64
  119 12 12
  120 3 3
  121 6 6
  122 1 1
  123 1 1
  127 1 1
  128 2 2
  129 3 3
  130 2 2
  131 17 17
  132 3 3
  133 30 30
  134 6 6
  135 54 54
  136 7 7
  137 4 4
  139 3 3
  141 1 1
  143 2 2
  144 7 7
  145 13 13
  146 24 24
  147 580 580
  148 100 100
  149 59 59
  150 7 7
  151 7 7
  152 1 1
  159 9 9
  160 3 3
  161 111 111
  162 18 18
  163 9 9
  164 2 2
  165 1 1
  166 1 1
  173 1 1
  174 1 1
  175 23 23
  176 5 5
  177 10 10
  178 1 1
  179 6 6
  180 1 1
  181 3 3
  189 2 2
  190 38 38
  191 8 8
  192 7 7
  193 2 2
  195 1 1
  201 1 1
  203 2 2
  205 4 4
  206 1 1
  209 7 7
  210 1 1
  217 2 2
  218 1 1
  219 43 43
  220 10 10
  221 3 3
  235 3 3
  249 1 1
  251 3 3
  265 2 2
  292 2 2
  293 75 75
  294 22 22
  295 8 8
  296 1 1
  307 3 3
  308 44 44
  309 12 12
  310 4 4
//