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MassBank Record: MSBNK-RIKEN_ReSpect-PS076104

3,5-Dimethoxycinnamic acid , 3,5-Dimethoxyphenyl-2-propenoic acid; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS076104
RECORD_TITLE: 3,5-Dimethoxycinnamic acid , 3,5-Dimethoxyphenyl-2-propenoic acid; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Aldrich, D134007.
COMMENT: PRIMe compound in-house ID S0168
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

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$LINK: PUBCHEM CID:5324677
CH$LINK: INCHIKEY VLSRUFWCGBMYDJ-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 209.23

PK$SPLASH: splash10-0002-1900000000-3131b653aa63fef60776
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  90.0 7230.0 178
  91.0 4704.0 116
  119.0 3317.0 82
  120.0 8360.0 206
  132.0 5280.0 130
  133.0 5504.0 135
  147.0 19026.0 468
  148.0 40622.0 999
  161.0 1995.0 49
  189.0 3155.0 78
  190.0 2564.0 63
  191.0 5035.0 124
//

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