ACCESSION: MSBNK-NAIST-KNA00181
RECORD_TITLE: L-Glutathione (oxidized 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
COMMENT: [Spectral] Glutathione disulfide (exact mass = 612.15196) and 3,4-Dihydroxy-L-phenylalanine (exact mass = 197.06881) and AMP (exact mass = 347.06308) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX". Additionally some of the peaks in this data contains dimers and other unidentified ions.
CH$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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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 8.867502 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 307.083618
PK$SPLASH: splash10-0a4i-0109001000-4adec0daef2cb089c07f
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
130.049778 312008.125000 4
136.057619 47386.800781 1
136.061516 920341.125000 11
152.053716 67299.273438 1
152.056549 5289747.500000 65
152.058320 78559.320313 1
152.059737 63543.949219 1
152.070008 201073.843750 2
153.059874 106011.484375 1
163.132278 47588.851563 1
171.149125 697540.687500 9
174.127584 250713.234375 3
177.032217 54884.261719 1
179.048265 57195.054688 1
179.063200 43334.019531 1
181.049244 182696.984375 2
182.984796 75223.437500 1
187.126060 158475.406250 2
196.060395 117322.531250 1
198.027369 49116.464844 1
198.067905 63671.136719 1
198.071590 150732.062500 2
198.075803 12550411.000000 154
198.079489 134204.500000 2
198.080542 130952.304688 2
198.083175 45347.460938 1
198.084754 52769.218750 1
199.078997 1103073.125000 13
199.179842 90390.679688 1
222.112313 121710.804688 1
223.063237 52998.324219 1
224.127985 639135.625000 8
225.130812 47415.203125 1
275.567411 157740.531250 2
278.571857 257051.328125 3
298.570688 86763.054688 1
305.528791 65545.093750 1
306.561312 53286.050781 1
306.802750 74181.281250 1
306.909357 70610.898438 1
306.990619 248540.671875 3
307.039392 51222.281250 1
307.045489 62727.574219 1
307.051587 69629.820313 1
307.055652 92500.046875 1
307.057685 102774.195313 1
307.061750 63382.761719 1
307.067848 377416.437500 5
307.075979 862572.375000 11
307.083094 81654784.000000 999
307.093259 724200.875000 9
307.100374 303277.406250 4
307.105457 128367.710938 2
307.107490 103122.351563 1
307.111556 97461.343750 1
307.113589 91683.257813 1
307.117656 65389.855469 1
307.129855 58561.449219 1
307.135955 42711.765625 1
307.177644 255114.171875 3
307.259013 69695.812500 1
307.364840 96490.242188 1
307.491091 64768.152344 1
307.568508 108994.750000 1
307.572584 75744.343750 1
307.576659 212042.703125 3
307.584810 22333830.000000 273
307.593981 195674.859375 2
307.601114 74376.289063 1
307.606209 65374.214844 1
307.678573 55901.152344 1
308.074479 112994.570313 1
308.076522 93067.328125 1
308.082650 12127084.000000 148
308.087758 151170.703125 2
308.091843 85542.031250 1
308.096951 41412.828125 1
308.581700 918165.500000 11
308.584772 400869.500000 5
308.650312 69612.570313 1
309.082990 65543.234375 1
334.041616 49502.945313 1
347.957482 113026.187500 1
348.032279 42278.156250 1
348.039638 47650.964844 1
348.050676 169602.140625 2
348.060488 385262.406250 5
348.062941 313966.781250 4
348.070300 39378268.000000 482
348.076433 402604.875000 5
348.081340 330008.375000 4
348.087473 115314.304688 1
348.091153 120439.765625 1
348.096060 56330.300781 1
348.098513 42303.132813 1
348.103420 41088.316406 1
348.183173 110434.117188 1
348.409083 42484.277344 1
349.073352 4163927.000000 51
350.073323 249997.656250 3
355.072493 76454.703125 1
362.085025 76254.742188 1
391.282894 420912.156250 5
392.284786 75131.945313 1
484.113777 158077.281250 2
499.116803 74223.281250 1
502.218877 72609.000000 1
502.720957 62448.027344 1
572.557653 49530.113281 1
612.896181 43516.542969 1
613.114055 93509.695313 1
613.125526 81158.398438 1
613.136996 199873.531250 2
613.157071 24310024.000000 297
613.185750 147986.218750 2
613.197223 62399.441406 1
613.208695 64511.925781 1
613.423867 45124.644531 1
614.139050 46108.597656 1
614.162049 5974287.000000 73
614.187924 50423.519531 1
615.152208 1400472.625000 17
615.163736 498764.312500 6
616.156320 293030.750000 4
640.117897 41501.472656 1
695.131889 242440.968750 3
696.133421 57236.488281 1
786.690533 216727.859375 3
787.190903 133252.500000 2
787.687576 72915.812500 1
919.231614 961202.750000 12
919.737189 711999.812500 9
920.237907 454594.781250 6
920.733758 164758.078125 2
921.230009 99310.265625 1
960.219247 736629.687500 9
960.719642 88336.679688 1
961.226057 225566.968750 3
962.217537 66121.375000 1
1021.598515 66164.304688 1
1021.931648 52899.632813 1
1092.765946 246518.703125 3
1093.271038 234051.890625 3
1093.769647 213746.453125 3
1094.268597 89232.218750 1
1094.767889 51666.925781 1
1136.945761 57021.238281 1
1137.286171 81876.843750 1
1137.612238 66506.039063 1
1137.952947 87228.804688 1
1225.310742 372425.875000 5
1225.651076 51866.070313 1
1225.813190 155908.218750 2
1225.983445 75733.195313 1
1226.315948 260202.218750 3
1226.810899 107351.726563 1
1227.314270 131276.984375 2
1266.300382 53103.726563 1
1266.802705 79475.242188 1
1267.296806 45476.542969 1
1267.799722 43764.296875 1
1341.674984 49528.703125 1
1398.847244 65453.894531 1
1399.351371 76140.679688 1
1399.845878 87426.148438 1
1400.340647 60968.914063 1
1457.028667 53042.746094 1
//