MassBank Record: RP016703



 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: RP016703
RECORD_TITLE: Caffeic acid; LC-ESI-QTOF; MS2; CE: 40; 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 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 2.706 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: splash10-000i-9000000000-e03249ed44d913d6ec3d PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 61.0756 54 1 68.0574 76 1 68.9965 1064 20 79.0536 3160 59 80.0574 196 3 89.038 52648 999 91.0541 424 8 92.0585 58 1 94.0367 70 1 95.049 2004 38 105.034 566 10 105.0448 512 9 107.0491 386 7 108.0572 70 1 111.0436 92 1 117.0334 1450 27 117.0575 76 1 135.0439 328 6 136.051 60 1 //