ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011904
RECORD_TITLE: TRANS-ORTHO-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$NAME: TRANS-ORTHO-COUMARIC ACID
CH$COMPOUND_CLASS: N/A
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$LINK: CAS 14755-02-3
CH$LINK: NIKKAJI J55.415D
CH$LINK: INCHIKEY PMOWTIHVNWZYFI-AATRIKPKSA-N
CH$LINK: COMPTOX DTXSID10883240

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$SPLASH: splash10-014i-9800000000-3650ee76a1293cba7523
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  17 1.38 14
  18 4.16 42
  26 1.16 12
  27 2.69 27
  28 1.28 13
  29 2.08 21
  37 1.48 15
  38 4.03 40
  39 13.16 132
  40 1.58 16
  41 2.19 22
  43 2 20
  44 1.13 11
  45 5.16 52
  50 5.26 53
  51 8.61 86
  52 2.16 22
  53 3.03 30
  55 1.44 14
  59 1.48 15
  61 2.46 25
  62 6.53 65
  63 16.65 167
  64 6.17 62
  65 14.59 146
  66 1.97 20
  73 1.01 10
  74 2.92 29
  75 4.81 48
  76 1.4 14
  77 1.58 16
  78 1.36 14
  79 2.04 20
  86 1.36 14
  87 1.46 15
  89 21.63 216
  90 31.36 314
  91 30.48 305
  92 4.38 44
  101 2.53 25
  103 3.29 33
  107 2.14 21
  118 99.99 999
  119 13.28 133
  120 2.81 28
  146 34.5 345
  147 7.08 71
  164 28.74 287
  165 3.11 31
//