ACCESSION: MSBNK-RIKEN-PR100533
RECORD_TITLE: Caffeic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Caffeic acid
CH$NAME: trans-Caffeate
CH$NAME: 3,4-Dihydroxycinnamic acid
CH$NAME: 3,4-Dihydroxybenzeneacrylic acid
CH$NAME: 3-(3,4-Dihydroxyphenyl)propenoic acid
CH$COMPOUND_CLASS: Caffeic acid
CH$FORMULA: C₉H₈O₄
CH$EXACT_MASS: 180.04226
CH$SMILES: C1=CC(=C(C=C1/C=C/C(=O)O)O)O
CH$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$LINK: CAS 501-16-6
CH$LINK: KEGG C01481
CH$LINK: PUBCHEM CID:689043
CH$LINK: INCHIKEY QAIPRVGONGVQAS-DUXPYHPUSA-N
CH$LINK: CHEMSPIDER 600426
CH$LINK: KNAPSACK C00000615

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 179.03446
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0900000000-eb2466a330b617695c80
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  134.0369 244.7 151
  135.0447 1616 999
  179.0345 512.5 317
//