ACCESSION: MSBNK-NAIST-KNA00182
RECORD_TITLE: L-Glutathione (oxidized form); LC-ESI-ITFT; MS2; m/z:307.08; 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$NAME: Glutathione disulfide
CH$NAME: GSSG
CH$NAME: Oxiglutatione
CH$NAME: Oxidized glutathione
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: CHEBI
17858
CH$LINK: KEGG
C00127
CH$LINK: NIKKAJI
J415.688I
CH$LINK: PUBCHEM 3427
CH$LINK: INCHIKEY
YPZRWBKMTBYPTK-BJDJZHNGSA-N
CH$LINK: COMPTOX
DTXSID5048972
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
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$CHROMATOGRAPHY: RETENTION_TIME 8.874732 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 355.165375
MS$FOCUSED_ION: PRECURSOR_M/Z 307.08
PK$SPLASH: splash10-053s-0495300000-69ab8e397b7a546ecd3f
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
98.888832 321.495972 2
130.026825 103789.382813 791
131.073395 3543.150635 27
142.033752 376.101807 3
145.158234 529.263550 4
145.916565 559.009033 4
147.773514 303.450134 2
148.995743 267.052948 2
162.020905 2416.901611 18
163.079468 193.762085 1
176.987183 1275.256836 10
177.950470 284.601196 2
178.941315 1680.475220 13
198.985352 883.910278 7
209.014404 321.735138 2
210.971008 1254.988892 10
219.611023 1396.822754 11
231.030579 6005.957520 46
232.018372 565.865723 4
233.233551 2113.016113 16
234.016388 230.033356 2
235.149231 1801.755005 14
238.219330 1566.770386 12
242.721039 33682.265625 257
244.217712 1178.987549 9
245.176727 430.372681 3
246.648712 3581.017578 27
252.409973 267.041290 2
255.579803 630.279236 5
257.218872 1501.490479 11
260.705261 3820.836182 29
261.360291 629.686829 5
262.152588 688.032166 5
265.186676 358.235870 3
266.944794 2331.166992 18
269.495361 28109.765625 214
270.234344 2167.689209 17
271.160095 175.416763 1
275.612274 50941.257813 388
276.218079 4960.942871 38
288.142090 629.992981 5
290.029724 1989.809326 15
290.825195 1072.583862 8
298.553650 82423.703125 628
299.191711 16400.388672 125
303.243561 175.416855 1
308.270264 358.423279 3
337.338715 967.172241 7
339.113312 211.415970 2
340.139709 1102.447144 8
355.165375 131045.140625 999
356.155670 14454.337891 110
364.265533 699.695190 5
365.652893 468.884491 4
381.116364 7059.359863 54
382.295044 897.442810 7
391.351654 696.867737 5
409.153442 16721.677734 127
410.292206 1950.514404 15
421.973053 248.280136 2
466.067078 3708.017822 28
467.116425 1097.206421 8
468.357483 468.233398 4
475.185608 413.012115 3
484.207184 65532.449219 500
485.330719 8162.070801 62
520.273254 1556.653198 12
538.166931 17408.962891 133
539.314392 4408.683594 34
551.210144 284.173492 2
//
