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MassBank Record: MSBNK-RIKEN_ReSpect-PS009508

2-Methylpropanedioic acid, Methylmalonic acid, Isosuccinic acid, 1,1-Ethanedicarboxylic acid; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS009508
RECORD_TITLE: 2-Methylpropanedioic acid, Methylmalonic acid, Isosuccinic acid, 1,1-Ethanedicarboxylic 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, M54058.
COMMENT: PRIMe compound in-house ID 95
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$NAME: 2-Methylpropanedioic acid
CH$NAME: Methylmalonic acid
CH$NAME: Isosuccinic acid
CH$NAME: 1,1-Ethanedicarboxylic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Malonicacid
CH$FORMULA: C4H6O4
CH$EXACT_MASS: 118.088
CH$SMILES: CC(C(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
CH$LINK: CAS 516-05-2
CH$LINK: KEGG C02170
CH$LINK: PUBCHEM CID:487
CH$LINK: INCHIKEY ZIYVHBGGAOATLY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00199549

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 117.05

PK$SPLASH: splash10-00di-9000000000-fa802a2a89fb979b26fe
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  73.0 131456.0 999
//

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