MassBank Record: RP016701



 Caffeic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP016701
RECORD_TITLE: Caffeic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 167

CH$NAME: Caffeic acid CH$NAME: (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C9H8O4 CH$EXACT_MASS: 180.0423 CH$SMILES: O=C(O)\C=C\c1cc(O)c(O)cc1 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$LINK: CHEBI 16433 CH$LINK: KEGG C01481 CH$LINK: PUBCHEM CID:689043 CH$LINK: INCHIKEY QAIPRVGONGVQAS-DUXPYHPUSA-N CH$LINK: CHEMSPIDER 600426
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 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 2.706 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.0384 MS$FOCUSED_ION: PRECURSOR_M/Z 181.0495 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: splash10-03di-0900000000-f46e85aec334599c381a PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 68.9976 108 1 95.0486 272 3 95.0602 86 1 109.0241 114 1 114.034 90 1 114.047 84 1 135.0436 110 1 139.0263 98 1 139.0383 172 2 145.0285 1226 14 151.0399 218 2 161.0222 122 1 163.0386 82554 999 164.042 6658 80 165.0434 392 4 179.0337 4266 51 181.0491 7696 93 183.0525 170 2 //