MassBank Record: KO000511

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Caffeic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: OC(=O)C=Cc(c1)cc(O)c(O)c1
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: INCHIKEY QAIPRVGONGVQAS-RQOWECAXSA-N
CH$LINK: KEGG C01481
CH$LINK: NIKKAJI J1.524E
CH$LINK: PUBCHEM SID:4652

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.
  44.8 64356.5 1.0
  46.2 331684.0 8.0
  58.9 74257.5 2.0
  88.7 29703.0 1.0
  91.1 44554.5 1.0
  97.0 3430700.0 78.0
  107.1 158416.0 4.0
  116.8 158416.0 4.0
  121.7 19802.0 1.0
  123.0 9901.0 1.0
  132.1 193070.0 4.0
  133.2 351486.0 8.0
  134.4 881189.0 20.0
  135.0 4.38169E7 999.0
  135.8 79208.0 2.0
  136.5 74257.5 2.0
  137.1 34653.5 1.0
  139.1 29703.0 1.0
  151.2 39604.0 1.0
  161.0 34653.5 1.0
  164.2 39604.0 1.0
  179.0 8792090.0 200.0
//