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MassBank Record: PS044701

trans-3-Phenylacrylic acid, trans-Cinnamic acid, trans-beta-Carboxystyrene, 3-Phenylpropenoic Acid, Zimtsaeure, trans-3-Benzenepropenoic Acid; LC-ESI-QQ; MS2

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

ACCESSION: PS044701
RECORD_TITLE: trans-3-Phenylacrylic acid, trans-Cinnamic acid, trans-beta-Carboxystyrene, 3-Phenylpropenoic Acid, Zimtsaeure, trans-3-Benzenepropenoic 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 EXTRASYNTHESE S.A, 6024.
COMMENT: PRIMe compound in-house ID H0055
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$NAME: trans-3-Phenylacrylic acid
CH$NAME: trans-Cinnamic acid
CH$NAME: trans-beta-Carboxystyrene
CH$NAME: 3-Phenylpropenoic Acid
CH$NAME: Zimtsaeure
CH$NAME: trans-3-Benzenepropenoic Acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Cinnamic acid
CH$FORMULA: C9H8O2
CH$EXACT_MASS: 148.161
CH$SMILES: C1=CC=C(C=C1)C=CC(=O)O
CH$IUPAC: InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)
CH$LINK: CAS 140-10-3
CH$LINK: KEGG C00423
CH$LINK: PUBCHEM CID:444539
CH$LINK: INCHIKEY WBYWAXJHAXSJNI-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 149.21

PK$SPLASH: splash10-0002-0900000000-291048cfa268f2a57e2c
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  148.0 3992.0 33
  149.0 120043.0 999
//

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