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MassBank Record: PS008301

2-Propenolc acid, Vinylformic acid, Acrylic acid, Propenoate, Ethylenecarboxylic acid, Acrylate; LC-ESI-QQ; MS2

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

ACCESSION: PS008301
RECORD_TITLE: 2-Propenolc acid, Vinylformic acid, Acrylic acid, Propenoate, Ethylenecarboxylic acid, Acrylate; 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, 147230.
COMMENT: PRIMe compound in-house ID 83
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$NAME: 2-Propenolc acid
CH$NAME: Vinylformic acid
CH$NAME: Acrylic acid
CH$NAME: Propenoate
CH$NAME: Ethylenecarboxylic acid
CH$NAME: Acrylate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Formic acid
CH$FORMULA: C3H4O2
CH$EXACT_MASS: 72.063
CH$SMILES: C=CC(=O)O
CH$IUPAC: InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
CH$LINK: KEGG C00511
CH$LINK: PUBCHEM CID:6581
CH$LINK: INCHIKEY NIXOWILDQLNWCW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0039229

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 73.02

PK$SPLASH: splash10-00di-9000000000-f6f7ceacce0fbfbaa593
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  72.0 14835.0 143
  73.0 103973.0 999
//

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