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MassBank Record: PS076501

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

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

ACCESSION: PS076501
RECORD_TITLE: 3-(3-Methoxyphenyl)acrylic acid, m-Methoxycinnamic acid, 3-Methoxycinnamic acid, o-Methyl-m-coumaric 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/Avocado , 507-74491/A10723.
COMMENT: PRIMe compound in-house ID S0172
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$NAME: 3-(3-Methoxyphenyl)acrylic acid
CH$NAME: m-Methoxycinnamic acid
CH$NAME: 3-Methoxycinnamic acid
CH$NAME: o-Methyl-m-coumaric Acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Cinnamic acid
CH$FORMULA: C10H10O3
CH$EXACT_MASS: 178.187
CH$SMILES: COC1=CC=CC(=C1)C=CC(=O)O
CH$IUPAC: InChI=1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)
CH$LINK: PUBCHEM CID:637668
CH$LINK: INCHIKEY LZPNXAULYJPXEH-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 179.19

PK$SPLASH: splash10-03di-0900000000-36028cb58d49918d2209
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  160.0 11279.0 186
  161.0 60561.0 999
  178.0 4870.0 80
  179.0 25704.0 424
//

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