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MassBank Record: PS028707

L-a-Aminoglutaric Acid Lactam, (S)-5-Oxo-2-pyrrolidinecarboxylic acid, pyroGlu, Pidolic acid, L-Pyroglutamic acid, L-Glutimic acid, Pyroglutamate, (S)-(?)-2-Pyrrolidone-5-carboxylic acid, L-5-Oxo-2-pyrrolidinecarboxylic acid, L-5-Oxoproline, pGlu; LC-ESI-QQ; MS2

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

ACCESSION: PS028707
RECORD_TITLE: L-a-Aminoglutaric Acid Lactam, (S)-5-Oxo-2-pyrrolidinecarboxylic acid, pyroGlu, Pidolic acid, L-Pyroglutamic acid, L-Glutimic acid, Pyroglutamate, (S)-(?)-2-Pyrrolidone-5-carboxylic acid, L-5-Oxo-2-pyrrolidinecarboxylic acid, L-5-Oxoproline, pGlu; 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 SIGMA, P5960.
COMMENT: PRIMe compound in-house ID 287
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$NAME: L-a-Aminoglutaric Acid Lactam
CH$NAME: (S)-5-Oxo-2-pyrrolidinecarboxylic acid
CH$NAME: pyroGlu
CH$NAME: Pidolic acid
CH$NAME: L-Pyroglutamic acid
CH$NAME: L-Glutimic acid
CH$NAME: Pyroglutamate
CH$NAME: (S)-(?)-2-Pyrrolidone-5-carboxylic acid
CH$NAME: L-5-Oxo-2-pyrrolidinecarboxylic acid
CH$NAME: L-5-Oxoproline
CH$NAME: pGlu
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Proline
CH$FORMULA: C5H7NO3
CH$EXACT_MASS: 129.115
CH$SMILES: C1CC(=O)NC1C(=O)O
CH$IUPAC: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
CH$LINK: CAS 98-79-3
CH$LINK: KEGG C01879
CH$LINK: PUBCHEM CID:7405
CH$LINK: INCHIKEY ODHCTXKNWHHXJC-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 128.04

PK$SPLASH: splash10-004i-0900000000-513cb63868a37bb55778
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  127.0 22070.0 79
  128.0 277908.0 999
//

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