MassBank Record: MSBNK-RIKEN_ReSpect-PS076101
ACCESSION: MSBNK-RIKEN_ReSpect-PS076101
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 10
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 209.23
PK$SPLASH: splash10-0a4l-0890000000-99af9cd1d0e77d87ea28
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
190.0 14333.0 128
191.0 111800.0 999
208.0 28989.0 259
209.0 97653.0 873
//
system version 2.2.8-SNAPSHOT