ACCESSION: MSBNK-Keio_Univ-KO000513
RECORD_TITLE: Caffeic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C107

CH$NAME: Caffeate
CH$NAME: 3,4-Dihydroxycinnamic acid
CH$NAME: Caffeic acid
CH$NAME: cis-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: CAS 331-39-5
CH$LINK: CHEBI 17395
CH$LINK: KEGG C01481
CH$LINK: NIKKAJI J1.524E
CH$LINK: PUBCHEM CID:1549111
CH$LINK: INCHIKEY QAIPRVGONGVQAS-RQOWECAXSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 179
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0019-2900000000-71ad48cc68ef0b7fe30d
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  45.900 123762.5 20
  73.200 44554.5 7
  77.100 79208.0 13
  78.900 648515.5 104
  79.800 143564.5 23
  80.400 14851.5 2
  89.000 1153466.5 184
  91.100 178218.0 28
  91.700 59406.0 9
  92.400 34653.5 6
  93.100 113861.5 18
  96.400 59406.0 9
  96.900 1584160.0 253
  105.000 39604.0 6
  106.000 435644.0 70
  107.100 816832.5 130
  108.200 262376.5 42
  109.200 163366.5 26
  116.900 539604.5 86
  132.100 79208.0 13
  132.900 168317.0 27
  134.100 6257432.0 999
  135.200 6074263.5 970
//