ACCESSION: MSBNK-Keio_Univ-KO008987
RECORD_TITLE: L-Glutathione (oxidized form); LC-ESI-IT; MS3; m/z: 613/484; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID G008
COMMENT: [MS2] KO008986

CH$NAME: Oxidized glutathione
CH$NAME: GSSG
CH$NAME: Glutathione disulfide
CH$NAME: Oxiglutatione
CH$NAME: L-Glutathione (oxidized form)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₂N₆O₁₂S₂
CH$EXACT_MASS: 612.15196
CH$SMILES: OC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)NC(=O)CC[C@H](N)C(O)=O
CH$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)/t9-,10-,11-,12-/m0/s1
CH$LINK: CAS 27025-41-8
CH$LINK: CHEBI 17858
CH$LINK: CHEMPDB GDS
CH$LINK: KEGG C00127
CH$LINK: NIKKAJI J415.688I
CH$LINK: PUBCHEM 3427
CH$LINK: INCHIKEY YPZRWBKMTBYPTK-BJDJZHNGSA-N
CH$LINK: COMPTOX DTXSID5048972

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.50/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 613/484
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-0029100000-d86076f3332539854da9
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  142.9 0.83 5
  145.0 3.58 23
  210.9 21.78 139
  234.9 14.00 89
  262.0 5.08 32
  337.2 1.08 7
  355.0 156.64 999
  408.9 4.83 31
  465.9 15.92 102
//