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MassBank Record: PS076001

3,4-Dimethoxycinnamic acid, Dimethylcaffeic acid, 3,4-Dimethoxyphenyl-2-propenoic acid, 3-(3,4-Dimethoxyphenyl)acrylic Acid; LC-ESI-QQ; MS2

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

ACCESSION: PS076001
RECORD_TITLE: 3,4-Dimethoxycinnamic acid, Dimethylcaffeic acid, 3,4-Dimethoxyphenyl-2-propenoic acid, 3-(3,4-Dimethoxyphenyl)acrylic 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 Wako, 049-21172 .
COMMENT: PRIMe compound in-house ID S0167
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$NAME: 3,4-Dimethoxycinnamic acid
CH$NAME: Dimethylcaffeic acid
CH$NAME: 3,4-Dimethoxyphenyl-2-propenoic acid
CH$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$LINK: PUBCHEM CID:717531
CH$LINK: INCHIKEY HJBWJAPEBGSQPR-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 10

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

PK$SPLASH: splash10-0a4l-0890000000-0cc1964a8aaf60bdbf0b
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  190.0 47438.0 151
  191.0 298871.0 951
  208.0 35450.0 113
  209.0 313797.0 999
//

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