ACCESSION: MSBNK-RIKEN_ReSpect-PS023507
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 611.54

PK$SPLASH: splash10-03di-0000009000-d476db904defcfef0523
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  610.0 20689.0 37
  611.0 556803.0 999
  612.0 389892.0 700
  613.0 35289.0 63
//