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MassBank Record: PS023402

1,5-Pentanedioic acid, Dicarboxylic Acid C5, Glutamic Acid, Glutaric acid, 1,3-Propanedicarboxylic acid; LC-ESI-QQ; MS2

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

ACCESSION: PS023402
RECORD_TITLE: 1,5-Pentanedioic acid, Dicarboxylic Acid C5, Glutamic Acid, Glutaric acid, 1,3-Propanedicarboxylic 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, G3407.
COMMENT: PRIMe compound in-house ID 234
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$NAME: 1,5-Pentanedioic acid
CH$NAME: Dicarboxylic Acid C5
CH$NAME: Glutamic Acid
CH$NAME: Glutaric acid
CH$NAME: 1,3-Propanedicarboxylic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Glutaric acid
CH$FORMULA: C5H8O4
CH$EXACT_MASS: 132.115
CH$SMILES: C(CC(=O)O)CC(=O)O
CH$IUPAC: InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
CH$LINK: CAS 110-94-1
CH$LINK: KEGG C00489
CH$LINK: PUBCHEM CID:743
CH$LINK: INCHIKEY JFCQEDHGNNZCLN-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 131.57

PK$SPLASH: splash10-00xr-9000000000-74ced1b0bc2282aa0150
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  49.0 11612.0 250
  50.0 6509.0 140
  61.0 10607.0 228
  69.0 26906.0 579
  70.0 46452.0 999
  90.0 6419.0 138
//

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