ACCESSION: MSBNK-NAIST-KNA00519
RECORD_TITLE: L-Glutathione (reduced form); LC-ESI-ITFT; MS; 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$NAME: Glutathione
CH$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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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 8.883203 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 306.075958
PK$SPLASH: splash10-0a4i-0119003000-40d77c58256953bd8131
PK$NUM_PEAK: 204
PK$PEAK: m/z int. rel.int.
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143.046144 624372.375000 72
143.048730 19152.115234 2
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//
