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MassBank Record: PS078103

2-Propene-1,2-dicarboxylic acid, Itaconic acid, Methylenebutanedioic acid, Propylenedicarboxylic acid, Itaconate, 3-Carboxy-3-butenoic Acid, Methylenesuccinic acid; LC-ESI-QQ; MS2

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

ACCESSION: PS078103
RECORD_TITLE: 2-Propene-1,2-dicarboxylic acid, Itaconic acid, Methylenebutanedioic acid, Propylenedicarboxylic acid, Itaconate, 3-Carboxy-3-butenoic Acid, Methylenesuccinic 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, 095-02352 .
COMMENT: PRIMe compound in-house ID S0202
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$NAME: 2-Propene-1,2-dicarboxylic acid
CH$NAME: Itaconic acid
CH$NAME: Methylenebutanedioic acid
CH$NAME: Propylenedicarboxylic acid
CH$NAME: Itaconate
CH$NAME: 3-Carboxy-3-butenoic Acid
CH$NAME: Methylenesuccinic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Itaconic acid
CH$FORMULA: C5H6O4
CH$EXACT_MASS: 130.099
CH$SMILES: C=C(CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
CH$LINK: CAS 97-65-4
CH$LINK: KEGG C00490
CH$LINK: PUBCHEM CID:811
CH$LINK: INCHIKEY LVHBHZANLOWSRM-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 130.6

PK$SPLASH: splash10-014i-9000000000-719c907e39797f80f985
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  48.0 5643.0 66
  68.0 39205.0 459
  69.0 85236.0 999
  89.0 4819.0 56
//

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