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MassBank Record: PS126501

Glu(Cys-Ala), gamma-L-Glutamyl-L-cysteinyl-beta-alanine, beta-Alanine,L-gamma-glutamyl-L-cysteinyl-, Homoglutathione; LC-ESI-QQ; MS2

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

ACCESSION: PS126501
RECORD_TITLE: Glu(Cys-Ala), gamma-L-Glutamyl-L-cysteinyl-beta-alanine, beta-Alanine,L-gamma-glutamyl-L-cysteinyl-, Homoglutathione; 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/Bachem AG , H-3944.
COMMENT: PRIMe compound in-house ID V0139
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$NAME: Glu(Cys-Ala)
CH$NAME: gamma-L-Glutamyl-L-cysteinyl-beta-alanine
CH$NAME: beta-Alanine,L-gamma-glutamyl-L-cysteinyl-
CH$NAME: Homoglutathione
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Peptide CLASS3 Oligopeptide
CH$FORMULA: C11H19N3O6S
CH$EXACT_MASS: 321.353
CH$SMILES: C(CC(=O)NC(CS)C(=O)NCCC(=O)O)C(C(=O)O)N
CH$IUPAC: InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)
CH$LINK: CAS 18710-27-5
CH$LINK: KEGG C04544
CH$LINK: PUBCHEM CID:440380
CH$LINK: INCHIKEY HKBNQXMLSMKLJV-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 494.44

PK$SPLASH: splash10-0006-0000900000-f10f2e66d48ba6687bf3
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  494.0 130294.0 999
//

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