MassBank Record: KO000512



 Caffeic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000512
RECORD_TITLE: Caffeic acid; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 179 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-0900000000-4013461a961ebed6fd99 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 45.900 158416.0 5 59.300 64356.5 2 73.200 59406.0 2 79.000 693070.0 22 81.100 44554.5 1 89.000 287129.0 9 91.300 366337.0 12 93.000 153465.5 5 97.000 2262378.5 72 105.900 237624.0 8 107.100 1410892.5 45 108.100 94059.5 3 109.000 103960.5 3 116.900 564357.0 18 132.000 79208.0 3 133.200 212871.5 7 134.100 6851492.0 217 135.100 31534685.0 999 136.200 49505.0 2 150.900 24752.5 1 161.300 64356.5 2 176.900 19802.0 1 178.900 123762.5 4 //