MassBank Record: MSBNK-RIKEN_ReSpect-PT107610
ACCESSION: MSBNK-RIKEN_ReSpect-PT107610
RECORD_TITLE: (E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid, 3,5-Dimethoxycinnamic acid , 3,5-Dimethoxyphenyl-2-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$NAME: (E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid
CH$NAME: 3,5-Dimethoxycinnamic acid
CH$NAME: 3,5-Dimethoxyphenyl-2-propenoic acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Cinnamic acid
CH$FORMULA: C11H12O4
CH$EXACT_MASS: 208.213
CH$SMILES: COC1=CC(=CC(=C1)C=CC(=O)O)OC
CH$IUPAC: InChI=1S/C11H12O4/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2/h3-7H,1-2H3,(H,12,13)
CH$LINK: CAS
16909-11-8
CH$LINK: INCHIKEY
VLSRUFWCGBMYDJ-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$SPLASH: splash10-01oy-3910000000-3c0c89f3676a81960ca9
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
90.5288 5.895 210
99.5369 28.08 999
100.5356 14.4 512
111.0466 22.94 816
112.0438 8.005 285
117.0258 4.574 163
135.0419 3.546 126
135.9047 4.526 161
138.0024 3.846 137
191.0589 10.8 384
193.0328 19.14 681
209.0814 10.61 377
//