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MassBank Record: MSBNK-RIKEN_ReSpect-PS076602

4-Methoxycinnamic acid, o-Methyl-p-coumaric Acid, 3-(4-Methoxyphenyl)acrylic Acid, p-Methoxycinnamic Acid; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS076602
RECORD_TITLE: 4-Methoxycinnamic acid, o-Methyl-p-coumaric Acid, 3-(4-Methoxyphenyl)acrylic Acid, p-Methoxycinnamic 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 MP Bio, 151624.
COMMENT: PRIMe compound in-house ID S0173
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$NAME: 4-Methoxycinnamic acid
CH$NAME: o-Methyl-p-coumaric Acid
CH$NAME: 3-(4-Methoxyphenyl)acrylic Acid
CH$NAME: p-Methoxycinnamic Acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Cinnamic acid
CH$FORMULA: C10H10O3
CH$EXACT_MASS: 178.187
CH$SMILES: COC1=CC=C(C=C1)/C=C/C(=O)O
CH$IUPAC: InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
CH$LINK: CAS 943-89-5
CH$LINK: PUBCHEM CID:699414
CH$LINK: INCHIKEY AFDXODALSZRGIH-QPJJXVBHSA-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 179.17

PK$SPLASH: splash10-03di-0900000000-57928e6a1260dd117638
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  133.0 40984.0 196
  160.0 62546.0 299
  161.0 208970.0 999
  178.0 10351.0 49
  179.0 26624.0 127
//

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