MassBank Record: KO000445



 2-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: KO000445
RECORD_TITLE: 2-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 C039

CH$NAME: o-Coumarate CH$NAME: trans-2-Hydroxycinnamate CH$NAME: trans-2-Hydroxycinnamic acid CH$NAME: 2-Coumaric acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C9H8O3 CH$EXACT_MASS: 164.04734 CH$SMILES: OC(=O)C=Cc(c1)c(O)ccc1 CH$IUPAC: InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ CH$LINK: CAS 614-60-8 CH$LINK: CHEBI 18125 CH$LINK: KEGG C01772 CH$LINK: NIKKAJI J55.415D CH$LINK: PUBCHEM SID:4905
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-9300000000-fe9b4a0aa3b23d5c2eb5 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 40.900 94059.5 85 42.900 39604.0 36 65.300 420792.5 379 74.700 24752.5 22 89.300 108911.0 98 91.100 188119.0 169 92.300 19802.0 18 93.100 1108912.0 999 117.300 371287.5 334 119.000 311881.5 281 //