MassBank Record: KO000511



 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) \n

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: 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. 44.800 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 //