MassBank Record: KO000514



 Caffeic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000514
RECORD_TITLE: Caffeic acid; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 179 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001r-8900000000-81ea3878c2912bdddf71 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 40.700 19802.0 15 46.000 54455.5 40 51.400 24752.5 18 64.900 79208.0 58 79.200 178218.0 131 80.200 450495.5 332 80.900 29703.0 22 89.200 881189.0 649 90.800 163366.5 120 93.100 54455.5 40 96.900 707921.5 521 103.900 39604.0 29 106.300 168317.0 124 107.100 153465.5 113 108.000 133663.5 98 109.000 148515.0 109 115.100 24752.5 18 117.100 108911.0 80 132.100 64356.5 47 132.300 29703.0 22 133.900 1356437.0 999 135.200 618812.5 456 //