ACCESSION: MSBNK-RIKEN_ReSpect-PS068302
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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 380.35

PK$SPLASH: splash10-001i-0479000000-de8e8bb23af205ed8b39
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  130.0 3862.0 79
  148.0 14565.0 298
  175.0 1535.0 31
  176.0 12669.0 260
  179.0 4843.0 99
  183.0 3039.0 62
  232.0 9382.0 192
  233.0 41284.0 846
  251.0 13830.0 283
  305.0 5263.0 108
  378.0 2899.0 59
  379.0 17350.0 355
  380.0 48759.0 999
  381.0 2999.0 61
//