MassBank Record: KO000410



 4-Coumaric 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: KO000410
RECORD_TITLE: 4-Coumaric 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 C024

CH$NAME: p-Coumarate CH$NAME: 4-Hydroxycinnamic acid CH$NAME: trans-4-Hydroxycinnamate CH$NAME: p-Coumaric acid CH$NAME: 4-Hydroxycinnamate CH$NAME: 4-Coumarate CH$NAME: 4-Coumaric acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C9H8O3 CH$EXACT_MASS: 164.04734 CH$SMILES: OC(=O)C=Cc(c1)ccc(O)c1 CH$IUPAC: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ CH$LINK: CAS 7400-08-0 501-98-4 CH$LINK: CHEBI 32374 CH$LINK: KEGG C00811 CH$LINK: PUBCHEM SID:4069
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 163 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00kf-9500000000-9187edc4498ab4345e5a PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 35.000 133663.5 57 37.200 113861.5 49 41.800 19802.0 9 65.200 252475.5 108 89.000 64356.5 28 91.100 346535.0 149 92.000 163366.5 70 93.100 2326735.0 999 104.000 108911.0 47 116.300 34653.5 15 116.900 618812.5 266 119.000 1405942.0 604 161.500 14851.5 6 //