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MassBank Record: MSBNK-RIKEN_ReSpect-PT107610

(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid, 3,5-Dimethoxycinnamic acid , 3,5-Dimethoxyphenyl-2-propenoic acid; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

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