MassBank Record: MSBNK-Kazusa-KZ000208
ACCESSION: MSBNK-Kazusa-KZ000208
RECORD_TITLE: L-Glutathione (oxidized form); GC-EI-TOF; MS; x TMS; BP:156
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01505_P000059
CH$NAME: Glutathione disulfide
CH$NAME: L-Glutathione (oxidized form)
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C20H32N6O12S2
CH$EXACT_MASS: 612.15196
CH$SMILES: OC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)NC(=O)CC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
CH$LINK: CAS
27025-41-8
CH$LINK: KEGG
C00127
CH$LINK: INCHIKEY
YPZRWBKMTBYPTK-BJDJZHNGSA-N
CH$LINK: COMPTOX
DTXSID5048972
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1696.7
AC$CHROMATOGRAPHY: RETENTION_TIME 789.663 sec
MS$FOCUSED_ION: BASE_PEAK 156
MS$FOCUSED_ION: DERIVATIVE_TYPE x TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0a4i-0900000000-c8147955c6b355f0fc5c
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
82 8 8
83 9 9
84 39 39
85 24 24
86 30 30
87 10 10
88 3 3
89 3 3
92 1 1
93 2 2
94 3 3
95 2 2
96 3 3
97 3 3
98 9 9
99 11 11
100 21 21
101 6 6
102 6 6
103 10 10
104 2 2
105 4 4
106 1 1
108 2 2
110 6 6
111 3 3
112 32 32
113 10 10
114 16 16
115 10 10
116 3 3
117 12 12
118 2 2
119 4 4
120 1 1
121 1 1
122 3 3
124 1 1
125 1 1
126 5 5
127 3 3
128 3 3
129 5 5
130 2 2
131 21 21
132 6 6
133 37 37
134 6 6
135 3 3
139 2 2
140 31 31
141 10 10
142 8 8
143 2 2
144 1 1
145 1 1
147 195 195
148 32 32
149 19 19
150 2 2
152 1 1
153 1 1
154 9 9
155 6 6
156 999 999
157 138 138
158 49 49
159 5 5
160 1 1
161 1 1
168 2 2
170 3 3
172 1 1
174 3 3
183 1 1
184 1 1
186 2 2
190 1 1
198 1 1
214 9 9
215 2 2
216 1 1
228 2 2
229 1 1
230 60 60
231 14 14
232 5 5
233 1 1
257 1 1
258 46 46
259 9 9
260 4 4
273 1 1
//