ACCESSION: MSBNK-RIKEN_ReSpect-PT107600
RECORD_TITLE: 3,4-Dimethoxycinnamic acid, Dimethylcaffeic acid, 3,4-Dimethoxyphenyl-2-propenoic acid, (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid, 3-(3,4-Dimethoxyphenyl)acrylic 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$NAME: 3,4-Dimethoxycinnamic acid
CH$NAME: Dimethylcaffeic acid
CH$NAME: 3,4-Dimethoxyphenyl-2-propenoic acid
CH$NAME: (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CH$NAME: 3-(3,4-Dimethoxyphenyl)acrylic Acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Cinnamic acid
CH$FORMULA: C₁₁H₁₂O₄
CH$EXACT_MASS: 208.213
CH$SMILES: COC1=C(C=C(C=C1)C=CC(=O)O)OC
CH$IUPAC: InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)
CH$LINK: CAS 2316-26-9
CH$LINK: INCHIKEY HJBWJAPEBGSQPR-UHFFFAOYSA-N

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 209.08136

PK$SPLASH: splash10-0006-2930000000-65aac7f397aedcc13f82
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  99.5331 8.979 496
  135.0377 4.046 224
  191.0576 9.164 507
  193.0292 18.07 999
  209.0814 12.43 687
//