ACCESSION: MSBNK-RIKEN_ReSpect-PT201770
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: 2008.07.28
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 NEGATIVE
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 179.03446

PK$SPLASH: splash10-000i-0900000000-eb2466a330b617695c80
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  134.0369 244.7 151
  135.0447 1616.0 999
  179.0345 512.5 317
//