MassBank Record: RP016712



 Caffeic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP016712
RECORD_TITLE: Caffeic acid; LC-ESI-QTOF; MS2; CE: 20; 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 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 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 2.696 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 179.0356 MS$FOCUSED_ION: PRECURSOR_M/Z 179.035 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: splash10-000i-0900000000-ca9a2c0966c43a5d3aa8 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 65.0391 40 3 68.9976 34 2 77.0397 566 49 79.056 196 17 81.0339 46 4 89.0402 66 5 91.0558 258 22 93.0346 92 8 105.035 210 18 106.042 94 8 107.0496 462 40 109.0287 50 4 117.0343 40 3 133.0305 78 6 135.0458 11454 999 179.036 1664 145 //