ACCESSION: MSBNK-Keio_Univ-KO000511
RECORD_TITLE: Caffeic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-000i-0900000000-8f21d50b78f0d9fde98a
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  44.800 64356.5 1
  46.200 331683.5 8
  58.900 74257.5 2
  88.700 29703.0 1
  91.100 44554.5 1
  97.000 3430696.5 78
  107.100 158416.0 4
  116.800 158416.0 4
  121.700 19802.0 1
  123.000 9901.0 1
  132.100 193069.5 4
  133.200 351485.5 8
  134.400 881189.0 20
  135.000 43816875.5 999
  135.800 79208.0 2
  136.500 74257.5 2
  137.100 34653.5 1
  139.100 29703.0 1
  151.200 39604.0 1
  161.000 34653.5 1
  164.200 39604.0 1
  179.000 8792088.0 200
//