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MassBank Record: PS056001

Propanedione, Pyruvic aldehyde, 2-Oxopropanal, Pyruvaldehyde, Propanolone, 2-Oxopropionaldehyde, Acetylformaldehyde, alpha-Ketopropionaldehyde, Methylglyoxal solution ; LC-ESI-QQ; MS2

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

ACCESSION: PS056001
RECORD_TITLE: Propanedione, Pyruvic aldehyde, 2-Oxopropanal, Pyruvaldehyde, Propanolone, 2-Oxopropionaldehyde, Acetylformaldehyde, alpha-Ketopropionaldehyde, Methylglyoxal solution ; 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 SIGMA, M0252.
COMMENT: PRIMe compound in-house ID T0068
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$NAME: Propanedione
CH$NAME: Pyruvic aldehyde
CH$NAME: 2-Oxopropanal
CH$NAME: Pyruvaldehyde
CH$NAME: Propanolone
CH$NAME: 2-Oxopropionaldehyde
CH$NAME: Acetylformaldehyde
CH$NAME: alpha-Ketopropionaldehyde
CH$NAME: Methylglyoxal solution
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Glyoxal
CH$FORMULA: C3H4O2
CH$EXACT_MASS: 72.063
CH$SMILES: CC(=O)C=O
CH$IUPAC: InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
CH$LINK: CAS 78-98-8
CH$LINK: KEGG C00546
CH$LINK: PUBCHEM CID:880
CH$LINK: INCHIKEY AIJULSRZWUXGPQ-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 72.97

PK$SPLASH: splash10-00di-9000000000-6d32a22d73080e08a810
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  72.0 26824.0 322
  73.0 83291.0 999
//

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