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MassBank Record: PS009307

Mesaconic acid, trans-2-Methyl-2-butenedioic acid, Methylfumaric acid, Mesaconate; LC-ESI-QQ; MS2

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

ACCESSION: PS009307
RECORD_TITLE: Mesaconic acid, trans-2-Methyl-2-butenedioic acid, Methylfumaric acid, Mesaconate; 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, 131040.
COMMENT: PRIMe compound in-house ID 93
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$NAME: Mesaconic acid
CH$NAME: trans-2-Methyl-2-butenedioic acid
CH$NAME: Methylfumaric acid
CH$NAME: Mesaconate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Mesaconic acid
CH$FORMULA: C5H6O4
CH$EXACT_MASS: 130.099
CH$SMILES: CC(=CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)
CH$LINK: CAS 498-24-8
CH$LINK: KEGG C01732
CH$LINK: PUBCHEM CID:638129
CH$LINK: INCHIKEY HNEGQIOMVPPMNR-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 129.05

PK$SPLASH: splash10-000i-9000000000-4612053e1ba516ef4ae1
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  84.0 21764.0 296
  85.0 73558.0 999
  129.0 8339.0 113
//

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