ACCESSION: MSBNK-RIKEN_ReSpect-PS023407
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 131.06

PK$SPLASH: splash10-001i-1900000000-40d8eb27f3cf5b985a46
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  87.0 22887.0 202
  130.0 5151.0 45
  131.0 113327.0 999
//