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MassBank Record: PS099008

alpha-Methylglutaric Acid, 2-Methylpentanedioic Acid, 2-Methylglutarate, 2-Methylglutaric Acid; LC-ESI-QQ; MS2

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

ACCESSION: PS099008
RECORD_TITLE: alpha-Methylglutaric Acid, 2-Methylpentanedioic Acid, 2-Methylglutarate, 2-Methylglutaric 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, 322-66291.
COMMENT: PRIMe compound in-house ID N0048
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$NAME: alpha-Methylglutaric Acid
CH$NAME: 2-Methylpentanedioic Acid
CH$NAME: 2-Methylglutarate
CH$NAME: 2-Methylglutaric Acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Glutaric acid
CH$FORMULA: C6H10O4
CH$EXACT_MASS: 146.142
CH$SMILES: CC(CCC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
CH$LINK: CAS 617-62-9
CH$LINK: PUBCHEM CID:12046
CH$LINK: INCHIKEY AQYCMVICBNBXNA-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 145.12

PK$SPLASH: splash10-0udi-0900000000-41f0bdeb409afa217096
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  100.0 2377.0 31
  101.0 76446.0 999
  145.0 23470.0 307
//

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