ACCESSION: MSBNK-NAIST-KNA00121
RECORD_TITLE: L-Glutathione (reduced form); LC-ESI-ITFT; MS; 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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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 8.858290 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 308.091064
PK$SPLASH: splash10-0a4i-0009000000-e950bfc5867b391c6960
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
107.069996 117849.257813 1
130.049497 90310.632813 1
141.958171 112608.054688 1
149.022904 85351.304688 1
155.142891 56374.003906 1
162.021856 183985.078125 2
163.132671 93731.062500 1
171.149125 738322.812500 7
174.127584 339897.468750 3
179.048265 1471338.250000 13
179.063200 59769.472656 1
182.984796 119363.968750 1
187.126060 144143.765625 1
199.179842 71887.664063 1
222.112313 867270.000000 8
223.063237 841002.750000 8
223.115476 58689.960938 1
224.062720 60022.562500 1
224.127985 2952810.250000 27
225.130812 245394.078125 2
233.059005 351050.468750 3
235.037905 193535.062500 2
242.561791 154556.296875 1
290.080490 2041832.000000 18
291.064711 59367.566406 1
291.084409 108041.437500 1
306.528872 97663.101563 1
307.574621 70342.335938 1
307.809097 98307.710938 1
307.918271 96137.765625 1
307.996871 324827.937500 3
308.018312 58984.089844 1
308.036692 58351.261719 1
308.042820 88149.828125 1
308.044862 108315.132813 1
308.053032 104778.804688 1
308.057117 115891.000000 1
308.059160 73443.414063 1
308.061202 127146.046875 1
308.065287 191303.000000 2
308.067330 79669.781250 1
308.073458 445803.500000 4
308.078565 300425.812500 3
308.081629 677120.437500 6
308.084693 742144.125000 7
308.090822 110826864.000000 999
308.098994 1009876.375000 9
308.105123 320392.375000 3
308.107166 323290.156250 3
308.110230 250429.625000 2
308.113295 163644.437500 1
308.115338 113850.937500 1
308.119424 148242.515625 1
308.123511 82189.070313 1
308.127597 114780.000000 1
308.130662 70718.781250 1
308.133727 64218.976563 1
308.138835 108890.101563 1
308.162335 58001.804688 1
308.184816 323030.437500 3
308.263518 84095.820313 1
308.373956 108610.007813 1
308.609347 77099.953125 1
309.084016 82058.187500 1
309.087095 97678.195313 1
309.093254 14585537.000000 131
309.101465 129811.367188 1
309.665770 91316.921875 1
310.087177 4548931.000000 41
310.092334 541587.250000 5
311.087975 255116.937500 2
311.095230 60953.894531 1
391.282894 663278.562500 6
392.286254 90974.875000 1
426.356690 58152.789063 1
615.175264 6018219.500000 54
616.176542 1271840.375000 11
617.168683 256348.453125 2
617.180268 68797.015625 1
698.366038 67584.054688 1
922.255457 669151.687500 6
923.261422 202937.828125 2
924.247803 59261.390625 1
1075.798956 65255.421875 1
1076.305668 67949.000000 1
1229.339000 160260.296875 1
1230.341017 75930.250000 1
//
