ACCESSION: MSBNK-RIKEN_ReSpect-PT101770
RECORD_TITLE: (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid, trans-Caffeate, 3,4-Dihydroxybenzeneacrylic acid, Caffeic acid, 3,4-Dihydroxycinnamic acid, 3-(3,4-Dihydroxyphenyl)propenoic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CH$NAME: trans-Caffeate
CH$NAME: 3,4-Dihydroxybenzeneacrylic acid
CH$NAME: Caffeic acid
CH$NAME: 3,4-Dihydroxycinnamic acid
CH$NAME: 3-(3,4-Dihydroxyphenyl)propenoic acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Caffeic acid
CH$FORMULA: C₉H₈O₄
CH$EXACT_MASS: 180.159
CH$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$LINK: INCHIKEY QAIPRVGONGVQAS-DUXPYHPUSA-N
CH$LINK: PUBCHEM CID:689043

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 181.05006

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
//