ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004107
RECORD_TITLE: CAFFEIC 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$NAME: CAFFEIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₈O₄
CH$EXACT_MASS: 180.04226
CH$SMILES: C1=CC(=C(C=C1/C=C/C(=O)O)O)O
CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
CH$LINK: INCHIKEY QAIPRVGONGVQAS-DUXPYHPUSA-N
CH$LINK: PUBCHEM CID:689043

AC$INSTRUMENT: HITACHI RMU-6E
AC$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$SPLASH: splash10-001i-9800000000-bae43e98e22babcbf5a7
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  16 2 20
  18 2.4 24
  26 2.6 26
  27 11.1 111
  28 4.9 49
  29 4.7 47
  37 1.7 17
  38 0.53 5
  39 17.9 179
  40 2.7 27
  41 2.8 28
  43 0.36 4
  44 45.5 455
  44.5 3.5 35
  45 4.2 42
  50 0.85 9
  51 17.8 178
  52 7.5 75
  53 13.7 137
  53.5 0.25 3
  54 2.9 29
  55 9 90
  61 1.7 17
  62 0.86 9
  63 15.8 158
  64 5.1 51
  65 3.5 35
  66 0.24 2
  67 7.5 75
  67.5 3.8 38
  68 4.2 42
  69 0.38 4
  74 1.7 17
  75 1.9 19
  76 1.7 17
  77 1.48 15
  78 8.3 83
  79 8.9 89
  80 2 20
  81 0.3 3
  81.5 2.9 29
  87 1.6 16
  88 4.8 48
  89 3.07 31
  90 11.4 114
  91 2.1 21
  92 1.7 17
  93 0.17 2
  95 1.5 15
  105 3.8 38
  106 5.5 55
  107 0.8 8
  108 1.6 16
  109 1.2 12
  110 7.2 72
  111 0.8 8
  117 10.7 107
  118 2.3 23
  119 2.2 22
  123 0.66 7
  133 3.5 35
  134 31.9 319
  135 21.7 217
  136 7.35 74
  137 7.2 72
  138 2 20
  139 1.3 13
  145 0.72 7
  151 1.4 14
  152 2 20
  162 4.5 45
  163 2.94 29
  164 3 30
  179 15.6 156
  180 99.99 999
  181 1.07 11
  182 1.6 16
//