ACCESSION: MSBNK-Kazusa-KZ000087
RECORD_TITLE: 2-Coumaric acid; GC-EI-TOF; MS; 2 TMS; BP:147
DATE: 2016.01.19 (Created 2010.02.10, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01723_P000148

CH$NAME: o-Coumaric acid
CH$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 583-17-5
CH$LINK: KEGG C01772
CH$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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1980.0
AC$CHROMATOGRAPHY: RETENTION_TIME 916.262 sec

MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0002-0910000000-9e0bdbf6d6389288e318
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  82 1 1
  83 9 9
  84 2 2
  85 10 10
  86 2 2
  87 7 7
  88 5 5
  89 55 55
  90 37 37
  91 51 51
  92 7 7
  93 3 3
  94 1 1
  95 3 3
  96 1 1
  97 4 4
  98 1 1
  99 2 2
  100 1 1
  101 15 15
  102 15 15
  103 16 16
  104 3 3
  105 13 13
  106 2 2
  107 2 2
  109 1 1
  110 2 2
  111 1 1
  113 2 2
  114 2 2
  115 43 43
  116 10 10
  117 11 11
  118 63 63
  119 11 11
  120 2 2
  121 5 5
  122 1 1
  123 1 1
  127 1 1
  128 2 2
  129 3 3
  130 1 1
  131 16 16
  132 3 3
  133 25 25
  134 5 5
  135 44 44
  136 6 6
  137 3 3
  139 5 5
  142 1 1
  143 3 3
  144 10 10
  145 20 20
  146 40 40
  147 999 999
  148 160 160
  149 83 83
  150 9 9
  151 9 9
  152 1 1
  159 12 12
  160 3 3
  161 157 157
  162 25 25
  163 13 13
  164 3 3
  165 1 1
  166 2 2
  173 1 1
  174 1 1
  175 36 36
  176 7 7
  177 13 13
  178 2 2
  179 10 10
  180 1 1
  181 4 4
  182 1 1
  189 2 2
  190 60 60
  191 12 12
  192 9 9
  193 2 2
  195 1 1
  201 1 1
  202 1 1
  203 3 3
  205 5 5
  206 1 1
  207 1 1
  209 11 11
  210 3 3
  211 1 1
  217 3 3
  218 2 2
  219 73 73
  220 16 16
  221 5 5
  222 1 1
  233 1 1
  235 4 4
  236 1 1
  237 1 1
  249 2 2
  250 1 1
  251 4 4
  252 1 1
  265 3 3
  266 1 1
  292 2 2
  293 160 160
  294 45 45
  295 17 17
  296 3 3
  307 6 6
  308 82 82
  309 21 21
  310 7 7
  311 1 1
//