Glutathione (oxidized form); MS2; Q-Tof; [M-H]-

2008.7.28 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT202350
RECORD_TITLE Glutathione (oxidized form); MS2; Q-Tof; [M-H]-
DATE 2008.7.28
AUTHORS Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
COPYRIGHT Copyright(C) 2009 Plant Science Center, RIKEN
COMMENTS Build 1 2009/06/24
COMMENTS Acquisition and generation of the data is financially supported in part by CREST/JST.
STRUCTURE_FILE_NAME N/A
CH$ NAME Glutathione (oxidized form)
CH$ NAME GSSG
CH$ NAME Glutathiol
CH$ NAME Glutathione Disulfide
CH$ NAME Oxigluthione
CH$ NAME (gamma-Glu-Cys-Gly) (gamma-Glu-Cys-Gly)(Disulfide bridge 2a-2b)
CH$ NAME (2S)-2-amino-5-[[(2R)-3-[(2R)-2-[[(4S)-4-amino-5-hydroxy-5-oxopentanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CH$ COMPOUND_CLASS CLASS1 Amino acid
CH$ COMPOUND_CLASS CLASS2 Peptide
CH$ COMPOUND_CLASS CLASS3 Glutathione
CH$ FORMULA C20H32N6O12S2
CH$ EXACT_MASS 612.63
CH$ LINK CAS 27025-41-8
CH$ SMILES C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N
CH$ IUPAC InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H
AC$ INSTRUMENT Q-Tof Premier, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE LC-Q-TOF/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION SOURCE_TEMPERATURE 120 C
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY Ramp 5-45 V
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE TOF
AC$ ANALYTICAL_CONDITION DATAFORMAT Continuum
AC$ ANALYTICAL_CONDITION SOLVENT CH3CN/H2O
AC$ ANALYTICAL_CONDITION MODE NEGATIVE
AC$ ANALYTICAL_CONDITION CAPILLARY_VOLTAGE 3.0 kV
AC$ ANALYTICAL_CONDITION SAMPLING_CONE 35.0 V
MS$ FOCUSED_ION ION_TYPE [M-H]-
MS$ FOCUSED_ION PRECURSOR_M/Z 611.14416
PK$ NUM_PEAK 14
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
74.0261
143.7
73
99.0567
150.1
76
128.0355
620.1
318
143.0465
910.5
466
160.0079
250.2
128
179.0465
251.4
128
210.0891
228
116
254.0793
331.1
169
272.0905
607.6
311
288.0674
113.3
58
304.0622
181.2
92
306.0781
1419
727
338.0514
180.9
92
611.1442
1948
999

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