ACCESSION: MSBNK-RIKEN_ReSpect-PS068306
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 60

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

PK$SPLASH: splash10-004i-9000000000-0dd1a1619936dd64ff47
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  44.0 2450.0 32
  45.0 4572.0 60
  75.0 19563.0 256
  76.0 76275.0 999
  83.0 6998.0 92
  84.0 25376.0 332
  116.0 2686.0 35
  143.0 2299.0 30
  148.0 4916.0 64
//