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MassBank Record: MSBNK-RIKEN_ReSpect-PS096208

1,2-Propanedicarboxylic acid, 2-Methylbutanedioic acid, Propane-1,2-dicarboxylic Acid, Pyrotartaric Acid, 2-Methylsuccinate, Methylsuccinic acid ; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS096208
RECORD_TITLE: 1,2-Propanedicarboxylic acid, 2-Methylbutanedioic acid, Propane-1,2-dicarboxylic Acid, Pyrotartaric Acid, 2-Methylsuccinate, Methylsuccinic 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 Aldrich, M81209.
COMMENT: PRIMe compound in-house ID N0020
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$NAME: 1,2-Propanedicarboxylic acid
CH$NAME: 2-Methylbutanedioic acid
CH$NAME: Propane-1,2-dicarboxylic Acid
CH$NAME: Pyrotartaric Acid
CH$NAME: 2-Methylsuccinate
CH$NAME: Methylsuccinic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Succinic acid
CH$FORMULA: C5H8O4
CH$EXACT_MASS: 132.115
CH$SMILES: CC(CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
CH$LINK: CAS 498-21-5
CH$LINK: PUBCHEM CID:10349
CH$LINK: INCHIKEY WXUAQHNMJWJLTG-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 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 131.07

PK$SPLASH: splash10-0019-9400000000-fb4a95c25b1d8d248be8
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  87.0 82788.0 999
  130.0 14206.0 171
  131.0 29550.0 357
//

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