ACCESSION: MSBNK-NAIST-KNA00124
RECORD_TITLE: L-Glutathione (reduced form); LC-ESI-ITFT; MS2; m/z:615.17; 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$NAME: Glutathione
CH$NAME: 5-L-Glutamyl-L-cysteinylglycine
CH$NAME: N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine
CH$NAME: gamma-L-Glutamyl-L-cysteinyl-glycine
CH$NAME: GSH
CH$NAME: Reduced glutathione
CH$NAME: L-Glutathione (reduced form)
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₇N₃O₆S
CH$EXACT_MASS: 307.08381
CH$SMILES: OC(=O)CNC(=O)C(CS)NC(=O)CCC(N)C(O)=O
CH$IUPAC: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
CH$LINK: CAS 70-18-8
CH$LINK: CHEBI 16856
CH$LINK: KEGG C00051
CH$LINK: KNAPSACK C00001518
CH$LINK: NIKKAJI J10.686K
CH$LINK: PUBCHEM 3353
CH$LINK: INCHIKEY RWSXRVCMGQZWBV-WDSKDSINSA-N
CH$LINK: COMPTOX DTXSID6023101

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 8.871438 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 308.140808
MS$FOCUSED_ION: PRECURSOR_M/Z 615.17

PK$SPLASH: splash10-0a4i-0009000000-09002790850768e62fcb
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  179.073853 141.399292 32
  211.294708 5.123906 1
  215.045883 35.253185 8
  216.115128 4.837284 1
  233.089249 93.439285 21
  233.690552 4.570173 1
  245.238785 22.683603 5
  273.310120 7.012920 2
  283.064819 4.843803 1
  290.272156 12.191055 3
  291.187866 5.892492 1
  308.140808 4416.011230 999
  330.168396 2.386801 1
  355.279541 95.072754 22
  356.189941 105.505943 24
  357.101318 101.935402 23
  357.710388 5.955643 1
  410.161011 2.820504 1
  411.273499 10.512307 2
  430.623108 5.925808 1
  431.344666 3.905218 1
  467.093628 11.146488 3
  484.261353 42.191277 10
  485.212952 144.050873 33
  486.188843 146.166382 33
  503.043457 2.258954 1
  525.173584 2.385706 1
  543.399658 2.403902 1
  571.514832 3.037502 1
  596.346252 47.702759 11
  597.249634 39.835766 9
//