ACCESSION: MSBNK-RIKEN_ReSpect-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
//