ACCESSION: MSBNK-NAIST-KNA00122
RECORD_TITLE: L-Glutathione (reduced form); LC-ESI-ITFT; MS2; m/z:308.09; 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 8.865658 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 179.081558
MS$FOCUSED_ION: PRECURSOR_M/Z 308.09

PK$SPLASH: splash10-004i-0910000000-83f6c079d1112e74ecf4
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  116.028168 18349.974609 16
  130.005051 5079.830566 4
  143.971436 37489.949219 33
  144.945679 933.836060 1
  145.951202 833.380310 1
  150.887619 649.536865 1
  162.011276 328607.875000 288
  179.081558 1139941.000000 999
  187.136017 842.760254 1
  205.160614 714.049622 1
  215.132202 9648.515625 8
  233.085693 192869.593750 169
  245.196320 10380.050781 9
  272.051056 13288.534180 12
  273.076782 1935.153564 2
  290.130981 66405.273438 58
  291.108063 16043.003906 14
//