MassBank Record: PS068305

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S-Pyruvoylglutathione, S-Lactoylglutathione, S-Pyruvylglutathione; LC-ESI-QQ; MS2
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: PS068305
RECORD_TITLE: S-Pyruvoylglutathione, S-Lactoylglutathione, S-Pyruvylglutathione; 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, L7140.
COMMENT: PRIMe compound in-house ID S0074
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$NAME: S-Pyruvoylglutathione CH$NAME: S-Lactoylglutathione CH$NAME: S-Pyruvylglutathione CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Peptide CLASS3 Oligopeptide CH$FORMULA: C13H21N3O8S CH$EXACT_MASS: 379.389 CH$SMILES: CC(C(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O CH$IUPAC: InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23) CH$LINK: CAS 25138-66-3 CH$LINK: KEGG C03451 CH$LINK: PUBCHEM CID:440018 CH$LINK: INCHIKEY VDYDCVUWILIYQF-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 50
MS$FOCUSED_ION: ION_TYPE [M+H]+ MS$FOCUSED_ION: PRECURSOR_M/Z 380.35
PK$SPLASH: splash10-0059-9300000000-75037de15ff89ade8b91 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 45.0 2767.0 61 75.0 20921.0 461 76.0 45333.0 999 83.0 11452.0 252 84.0 22929.0 505 87.0 1702.0 38 114.0 2033.0 45 116.0 4671.0 103 129.0 2428.0 54 130.0 8456.0 186 142.0 3031.0 67 147.0 7069.0 156 148.0 6630.0 146 162.0 2992.0 66 233.0 3682.0 81 //