ACCESSION: MSBNK-RIKEN_ReSpect-PS023505
RECORD_TITLE: (gamma-Glu-Cys-Gly) (gamma-Glu-Cys-Gly)(Disulfide bridge 2a-2b), Glutathione Disulfide, GSSG, Oxigluthione, Glutathiol, Glutathione (oxidized form); 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, G4376.
COMMENT: PRIMe compound in-house ID 235
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$NAME: (gamma-Glu-Cys-Gly) (gamma-Glu-Cys-Gly)(Disulfide bridge 2a-2b)
CH$NAME: Glutathione Disulfide
CH$NAME: GSSG
CH$NAME: Oxigluthione
CH$NAME: Glutathiol
CH$NAME: Glutathione (oxidized form)
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Peptide CLASS3 Glutathione
CH$FORMULA: C₂₀H₃₂N₆O₁₂S₂
CH$EXACT_MASS: 612.636
CH$SMILES: C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N
CH$IUPAC: InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)
CH$LINK: CAS 27025-41-8
CH$LINK: KEGG C00127
CH$LINK: PUBCHEM CID:65359
CH$LINK: INCHIKEY YPZRWBKMTBYPTK-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 613.51

PK$SPLASH: splash10-003r-0891000000-ebb8e493d24c55290166
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  130.0 11473.0 275
  131.0 3758.0 90
  145.0 1945.0 47
  176.0 12274.0 294
  177.0 32527.0 780
  178.0 1571.0 38
  179.0 4466.0 107
  199.0 4358.0 104
  208.0 1601.0 38
  209.0 4562.0 109
  210.0 1573.0 38
  211.0 1718.0 41
  230.0 11906.0 285
  231.0 41686.0 999
  232.0 1640.0 39
  234.0 5382.0 129
  235.0 5026.0 120
  288.0 3943.0 94
  308.0 1300.0 31
  354.0 2292.0 55
  355.0 8818.0 211
  356.0 2591.0 62
  409.0 1483.0 36
  613.0 1395.0 33
//