MassBank Record: MSBNK-Kazusa-KZ000209
ACCESSION: MSBNK-Kazusa-KZ000209
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_05452_P000041
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$CHROMATOGRAPHY: RETENTION_INDEX 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 786.462 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-0910000000-3e6195d480fbfe87b449
PK$NUM_PEAK: 262
PK$PEAK: m/z int. rel.int.
82 8 8
83 7 7
84 39 39
85 21 21
86 27 27
87 9 9
88 3 3
89 15 15
90 2 2
92 1 1
93 2 2
94 2 2
95 1 1
96 4 4
97 4 4
98 9 9
99 30 30
100 22 22
101 5 5
102 6 6
103 9 9
104 2 2
105 9 9
106 1 1
107 1 1
108 2 2
109 1 1
110 7 7
111 4 4
112 30 30
113 10 10
114 16 16
115 10 10
116 3 3
117 13 13
118 3 3
119 4 4
120 1 1
121 1 1
122 4 4
123 1 1
124 2 2
125 2 2
126 6 6
127 3 3
128 4 4
129 4 4
130 2 2
131 21 21
132 6 6
133 37 37
134 6 6
135 4 4
136 1 1
137 1 1
139 2 2
140 34 34
141 10 10
142 9 9
143 2 2
144 2 2
145 1 1
146 1 1
147 207 207
148 33 33
149 21 21
150 2 2
151 1 1
152 1 1
153 1 1
154 10 10
155 7 7
156 999 999
157 137 137
158 49 49
159 6 6
160 2 2
161 1 1
162 1 1
163 1 1
164 1 1
165 1 1
166 1 1
167 1 1
168 3 3
169 1 1
170 3 3
171 3 3
172 3 3
173 1 1
174 4 4
175 1 1
176 1 1
178 1 1
182 1 1
183 1 1
184 1 1
185 1 1
186 2 2
187 1 1
188 1 1
189 1 1
190 2 2
191 1 1
194 1 1
195 1 1
196 1 1
197 1 1
198 1 1
200 1 1
202 1 1
203 3 3
204 1 1
205 1 1
207 1 1
208 1 1
209 1 1
210 1 1
212 1 1
213 1 1
214 10 10
215 3 3
216 1 1
219 1 1
220 1 1
221 1 1
222 1 1
224 1 1
226 1 1
227 1 1
228 4 4
229 2 2
230 63 63
231 13 13
232 7 7
233 2 2
234 1 1
235 1 1
236 1 1
240 1 1
241 1 1
242 1 1
243 1 1
244 1 1
245 1 1
246 1 1
247 1 1
248 1 1
249 1 1
252 1 1
256 1 1
257 1 1
258 49 49
259 11 11
260 5 5
261 1 1
262 1 1
264 1 1
265 1 1
266 1 1
269 1 1
270 1 1
271 1 1
272 1 1
273 2 2
274 1 1
275 1 1
277 1 1
285 1 1
289 1 1
291 1 1
297 1 1
302 1 1
305 1 1
306 1 1
307 1 1
308 1 1
309 1 1
311 1 1
314 1 1
315 1 1
317 1 1
318 1 1
319 1 1
320 1 1
322 1 1
323 1 1
324 1 1
326 1 1
328 1 1
335 1 1
338 1 1
340 1 1
341 1 1
342 1 1
344 1 1
345 1 1
346 1 1
347 1 1
348 1 1
349 1 1
350 1 1
351 1 1
352 1 1
353 1 1
354 1 1
357 1 1
358 1 1
359 1 1
360 1 1
362 1 1
363 1 1
364 1 1
366 1 1
369 1 1
370 1 1
371 1 1
372 1 1
374 1 1
375 1 1
378 1 1
379 1 1
381 1 1
382 1 1
385 1 1
386 1 1
387 1 1
388 1 1
389 1 1
390 1 1
391 1 1
392 1 1
393 1 1
394 1 1
395 1 1
396 1 1
397 1 1
398 1 1
399 1 1
400 1 1
404 1 1
412 1 1
415 1 1
417 1 1
419 1 1
420 1 1
429 1 1
435 1 1
444 1 1
448 1 1
452 1 1
454 1 1
458 1 1
463 1 1
472 1 1
480 1 1
482 1 1
485 1 1
494 1 1
495 1 1
497 1 1
500 1 1
//
