MassBank Record: RP016813



 p-Coumaric acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP016813
RECORD_TITLE: p-Coumaric acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 168

CH$NAME: p-Coumaric acid CH$NAME: (E)-3-(4-hydroxyphenyl)prop-2-enoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C9H8O3 CH$EXACT_MASS: 164.0473 CH$SMILES: c1cc(ccc1/C=C/C(=O)O)O 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 501-98-4 CH$LINK: CHEBI 32374 CH$LINK: KEGG C00811 CH$LINK: PUBCHEM CID:637542 CH$LINK: INCHIKEY NGSWKAQJJWESNS-ZZXKWVIFSA-N CH$LINK: CHEMSPIDER 553148
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.019 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.0407 MS$FOCUSED_ION: PRECURSOR_M/Z 163.0401 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-00kf-9200000000-d1c95f4cca8e6b96b364 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 65.0396 4236 324 66.0433 128 9 89.04 252 19 91.0554 1720 131 92.0273 172 13 93.0347 13036 999 94.0381 524 40 104.027 170 13 117.0353 576 44 119.0508 3742 286 //