ACCESSION: MSBNK-BGC_Munich-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
//