ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011903
RECORD_TITLE: TRANS-PARA-COUMARIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: TRANS-PARA-COUMARIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₈O₃
CH$EXACT_MASS: 164.04734
CH$SMILES: OC(=O)C=Cc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
CH$LINK: CAS 7400-08-0
CH$LINK: NIKKAJI J6.196D
CH$LINK: INCHIKEY NGSWKAQJJWESNS-ZZXKWVIFSA-N
CH$LINK: COMPTOX DTXSID30901076

AC$INSTRUMENT: HITACHI M-2500
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-03xr-5900000000-a364c62c9122c0fbe6de
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  18 1.46 15
  27 2.28 23
  29 1.53 15
  38 3.02 30
  39 11.76 118
  40 1.17 12
  41 1.25 13
  45 3.9 39
  50 3.94 39
  51 6.35 64
  52 1.36 14
  53 3.96 40
  55 2.35 24
  59 1.58 16
  61 2.33 23
  62 6.32 63
  63 13.55 136
  64 4.81 48
  65 18.9 189
  66 2.1 21
  68 1.7 17
  69 1.45 15
  74 2.39 24
  75 2.75 28
  77 6.06 61
  78 1.25 13
  79 3.28 33
  89 11.2 112
  90 4.35 44
  91 25.04 250
  92 2.75 28
  94 2.61 26
  95 1.46 15
  101 1.95 20
  107 13.85 139
  108 1.71 17
  110 1.36 14
  117 1.03 10
  118 26.44 264
  119 26.12 261
  120 3.92 39
  121 2.16 22
  123 2.05 21
  135 2.53 25
  136 4.86 49
  146 3.84 38
  147 44.31 443
  148 4.32 43
  163 25.81 258
  164 99.99 999
  165 10.04 100
  166 1.05 11
//