MassBank Record: RP016713



 Caffeic 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: RP016713
RECORD_TITLE: Caffeic 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 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 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 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-9600000000-fbb54866f5b844792250 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 65.0031 290 85 65.0398 186 54 67.0191 52 15 77.0394 146 42 79.0194 96 28 79.0552 338 99 89.04 3400 999 90.0432 182 53 91.0198 114 33 91.0557 204 59 93.0346 148 43 95.0505 78 22 106.0432 394 115 107.0502 276 81 108.0211 280 82 109.0298 138 40 120.021 30 8 133.0308 64 18 134.0377 1402 411 135.0451 1064 312 //