MassBank Record: KO000510



 Caffeic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000510
RECORD_TITLE: Caffeic acid; LC-ESI-QQ; MS2; CE:10 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 179 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0900000000-31b407ecba8c8e813fd0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 46.200 222772.5 6 59.100 64356.5 2 87.300 44554.5 1 89.300 54455.5 1 96.900 2925745.5 75 115.300 94059.5 2 116.900 103960.5 3 132.100 376238.0 10 133.000 663367.0 17 133.300 202970.5 5 135.000 1386140.0 36 179.200 38717860.5 999 //