ACCESSION: MSBNK-NAIST-KNA00587
RECORD_TITLE: L-Glutathione (oxidized form); LC-ESI-ITFT; MS2; m/z:611.15; NEG
DATE: 2016.01.19 (Created 2009.11.18, 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 NEGATIVE
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 8.895312 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 306.122314
MS$FOCUSED_ION: PRECURSOR_M/Z 611.15

PK$SPLASH: splash10-0a4i-0039210000-772eee67ad10a2d98fa7
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  177.113205 89.640587 1
  179.141342 2770.478027 33
  183.290466 48.816109 1
  185.057465 342.870667 4
  192.110931 361.639648 4
  193.280167 89.733238 1
  197.176010 541.518616 7
  210.187241 2753.111816 33
  226.226974 275.128540 3
  229.175720 107.175026 1
  236.063599 195.048309 2
  254.131805 12485.276367 150
  272.111389 33138.132813 399
  286.158905 664.260315 8
  288.219330 5157.141602 62
  304.171783 13107.133789 158
  306.122314 82968.054688 999
  320.098511 493.699341 6
  338.027161 36077.968750 434
  352.992188 109.527657 1
  361.185974 69.431297 1
  464.137146 1147.937622 14
  482.156433 34109.687500 411
  482.766663 125.110840 2
  531.338257 49.010139 1
  536.112061 44.755726 1
  575.119141 701.325745 8
  593.164978 15710.665039 189
  594.326843 97.036407 1
//