ACCESSION: MSBNK-NAIST-KNA00123
RECORD_TITLE: L-Glutathione (reduced form); LC-ESI-ITFT; MS2; m/z:309.09; 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 8.868460 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 180.044952
MS$FOCUSED_ION: PRECURSOR_M/Z 309.09

PK$SPLASH: splash10-003r-0910000000-9c27bf97745c4dc22144
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  115.978645 855.770264 20
  116.999146 776.117554 18
  130.199326 79.801880 2
  131.003418 117.394638 3
  144.068527 1931.710083 46
  145.076660 1472.824951 35
  146.096558 90.705978 2
  147.084686 53.800190 1
  150.209778 35.352867 1
  152.208008 34.060402 1
  162.060150 13078.392578 310
  163.028488 11624.339844 275
  179.009521 39639.777344 939
  180.044952 42162.894531 999
  204.987274 45.116848 1
  205.975677 86.456635 2
  215.245056 243.531586 6
  216.197052 580.480713 14
  217.129547 21.477732 1
  233.205048 3849.796387 91
  234.106842 10263.006836 243
  245.168640 174.527390 4
  246.156067 680.831238 16
  272.414001 95.328415 2
  273.170319 604.425232 14
  290.227661 407.198975 10
  291.196594 4943.930664 117
  292.262024 1495.660034 35
//