ACCESSION: MSBNK-RIKEN-PR100110
RECORD_TITLE: Caffeic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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: PUBCHEM CID:689043
CH$LINK: INCHIKEY QAIPRVGONGVQAS-DUXPYHPUSA-N
CH$LINK: CHEMSPIDER 600426
CH$LINK: KEGG C01197

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 181.05006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03dr-2900000000-454a31169c27631fb00c
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  63.0247 5.247 27
  77.0375 12.98 68
  79.0543 9.395 49
  89.0388 97.73 509
  98.9604 4.724 25
  99.5108 10.03 52
  107.0505 9.994 52
  117.0333 67.45 351
  133.0493 4.557 24
  134.0342 4.847 25
  135.0441 75.59 394
  145.0278 67.95 354
  163.0381 191.9 999
  181.0501 8.352 43
//