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MassBank Record: PS023509

(gamma-Glu-Cys-Gly) (gamma-Glu-Cys-Gly)(Disulfide bridge 2a-2b), Glutathione Disulfide, GSSG, Oxigluthione, Glutathiol, Glutathione (oxidized form); LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS023509
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 30

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

PK$SPLASH: splash10-03di-0003009000-89ab47893f55e052cfec
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  272.0 8704.0 154
  304.0 3298.0 58
  305.0 13765.0 243
  306.0 38746.0 684
  307.0 3147.0 56
  337.0 3238.0 57
  609.0 3146.0 56
  610.0 42088.0 743
  611.0 56568.0 999
  612.0 34150.0 603
  613.0 4038.0 71
//

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