ACCESSION: MSBNK-NAIST-KNA00520
RECORD_TITLE: L-Glutathione (reduced form); LC-ESI-ITFT; MS2; m/z:306.08; 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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 8.892920 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 254.151855
MS$FOCUSED_ION: PRECURSOR_M/Z 306.08

PK$SPLASH: splash10-0uki-0290000000-6893386899c6eed6a1a6
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  99.084778 103.747147 3
  116.091263 95.891350 3
  119.977379 16.050301 1
  126.082634 24.472725 1
  128.111984 3869.997559 122
  143.012390 4165.231934 132
  145.298340 141.483246 4
  146.154846 327.367493 10
  153.069214 43.022366 1
  155.188232 24.344751 1
  160.124451 3900.700195 123
  166.062683 46.146252 1
  167.101532 280.927979 9
  169.163589 26.481890 1
  171.112457 408.261139 13
  177.125153 3178.678223 101
  179.194519 4034.166016 128
  185.183167 269.640564 9
  192.166702 39.251179 1
  197.169159 415.497711 13
  210.195892 2164.905762 68
  213.202606 687.243164 22
  215.156860 16.102156 1
  228.218353 232.426025 7
  231.221680 413.315430 13
  236.250641 259.197235 8
  242.104553 496.930145 16
  244.346436 25.343262 1
  254.151855 31578.914063 999
  260.384674 17.920601 1
  272.117065 29875.503906 945
  288.089722 19933.310547 631
//