ACCESSION: MSBNK-NAIST-KNA00184
RECORD_TITLE: L-Glutathione (oxidized form); LC-ESI-ITFT; MS2; m/z:613.16; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: Glutathione disulfide
CH$NAME: GSSG
CH$NAME: Oxiglutatione
CH$NAME: Oxidized glutathione
CH$NAME: L-Glutathione (oxidized form)
CH$COMPOUND_CLASS: Natural Product
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$LINK: KEGG C00127
CH$LINK: NIKKAJI J415.688I
CH$LINK: PUBCHEM 3427
CH$LINK: INCHIKEY YPZRWBKMTBYPTK-BJDJZHNGSA-N
CH$LINK: COMPTOX DTXSID5048972

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.880677 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 484.125000
MS$FOCUSED_ION: PRECURSOR_M/Z 613.16

PK$SPLASH: splash10-053r-0007920000-39da34018ceb610daa32
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  177.189987 136.767700 1
  179.230789 107.868675 1
  199.268494 193.119568 1
  209.046951 1338.333496 6
  211.202118 2345.184570 11
  231.216660 2031.380005 10
  235.138214 1468.102661 7
  256.336060 481.554047 2
  257.244629 172.950256 1
  262.139496 229.962891 1
  274.248962 110.145668 1
  280.326874 220.792053 1
  288.297058 1038.615723 5
  298.206726 616.738770 3
  319.340576 148.032867 1
  322.190247 416.343353 2
  337.257996 1232.490845 6
  338.179382 148.577271 1
  340.294006 378.397949 2
  355.193848 201315.328125 964
  391.270081 297.789490 1
  409.289490 9745.785156 47
  421.250244 288.832184 1
  466.217712 13529.488281 65
  467.219849 159.704498 1
  484.125000 208629.796875 999
  520.304382 642.641968 3
  538.255371 5414.709961 26
  550.368591 173.739258 1
  577.192932 479.457764 2
  595.218994 44975.792969 215
  595.848511 212.478775 1
//