ACCESSION: MSBNK-NAIST-KNA00584
RECORD_TITLE: L-Glutathione (oxidized form); LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.18, 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 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 NEGATIVE
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 8.887355 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 611.144348
PK$SPLASH: splash10-03di-0014009001-33c61697e99922e5ed7f
PK$NUM_PEAK: 241
PK$PEAK: m/z int. rel.int.
107.036402 12831.438477 1
127.051156 11983.587891 1
128.035468 244014.390625 13
129.038464 9977.661133 1
134.044809 9804.820313 1
134.047155 360882.562500 20
134.049501 10630.441406 1
135.050273 13078.883789 1
138.980092 24115.894531 1
141.066759 21130.833984 1
143.043235 15035.570313 1
143.046144 488534.093750 26
143.048730 17677.228516 1
144.049210 17552.013672 1
145.061542 28925.451172 2
146.045563 44574.519531 2
150.979901 88925.664063 5
153.066748 57058.308594 3
155.082164 55407.574219 3
160.006953 128718.687500 7
166.098024 13532.953125 1
167.045606 18086.699219 1
169.061569 27988.402344 2
171.077039 12992.120117 1
175.017982 24910.226563 1
177.033487 71484.523438 4
179.045981 57331.265625 3
181.061223 19833.673828 1
184.108595 42939.722656 2
185.056175 31361.900391 2
192.990400 42629.011719 2
196.061192 11422.405273 1
197.056138 85841.718750 5
198.087644 19036.804688 1
199.072070 16513.806641 1
203.049089 75179.226563 4
210.087874 116336.960938 6
211.000984 127482.265625 7
226.082744 19680.636719 1
228.098657 82780.695313 4
242.078035 32903.199219 2
254.077796 233637.140625 13
255.080819 14515.291016 1
260.087862 21324.382813 1
272.074356 11715.231445 1
272.081139 31819.316406 2
272.088771 1740338.625000 94
272.093010 19299.125000 1
272.095554 40580.023438 2
272.103186 12171.736328 1
273.085292 12827.302734 1
273.091260 169513.046875 9
274.092442 10500.613281 1
280.859527 11266.191406 1
286.049932 13151.868164 1
288.065929 108792.156250 6
298.870761 9417.625977 1
304.052330 11282.139648 1
304.061345 702060.687500 38
304.069359 14437.685547 1
305.063527 66913.117188 4
305.796696 10120.668945 1
305.982676 20580.986328 1
306.041335 11611.307617 1
306.050439 16058.895508 1
306.058532 55768.886719 3
306.062578 18093.179688 1
306.067637 114760.921875 6
306.075730 5865431.500000 317
306.084835 129157.804688 7
306.093941 38456.226563 2
306.097988 11080.841797 1
306.102035 17327.662109 1
306.106083 10395.586914 1
306.110130 12344.243164 1
306.122273 9682.181641 1
306.169838 19494.267578 1
307.072645 27061.771484 1
307.078745 530342.062500 29
307.083829 13605.885742 1
307.086879 10230.688477 1
308.071374 172321.578125 9
308.079547 42063.394531 2
308.083634 13578.896484 1
309.073957 12008.951172 1
338.048474 405668.906250 22
339.051184 31289.871094 2
340.044144 27454.023438 1
345.942547 14869.480469 1
346.022794 11927.358398 1
346.033739 34504.316406 2
346.038603 14543.966797 1
346.044684 73204.570313 4
346.054414 5140711.500000 278
346.064144 101843.859375 6
346.071442 14939.958008 1
346.076307 30582.806641 2
346.086038 15048.998047 1
346.167552 15053.416992 1
347.052669 71844.835938 4
347.057555 516021.437500 28
347.068549 10620.399414 1
348.058929 42937.527344 2
378.896017 62424.468750 3
426.021226 16187.288086 1
444.022662 45403.085938 2
482.101522 41612.628906 2
504.939125 267008.437500 14
505.941716 21557.277344 1
513.952153 46964.511719 3
522.951000 63862.503906 3
529.945447 125795.484375 7
530.949493 11578.269531 1
531.961032 9550.470703 1
543.123515 126367.664063 7
544.126893 22055.332031 1
547.957442 34312.722656 2
550.945517 11220.398438 1
554.123179 72289.132813 4
555.127552 12868.001953 1
558.062450 9958.733398 1
593.133632 45259.410156 2
594.139243 10939.294922 1
610.355132 23786.851563 1
610.879665 45986.082031 2
610.919603 15712.430664 1
610.928161 10076.729492 1
610.942426 12291.425781 1
610.953838 11952.598633 1
610.965251 10924.665039 1
610.973810 12594.023438 1
610.993783 14499.236328 1
611.010904 17668.681641 1
611.019464 19619.681641 1
611.030879 10120.035156 1
611.045147 28931.126953 2
611.056562 20791.197266 1
611.070831 34908.644531 2
611.096517 93678.195313 5
611.105080 34642.406250 2
611.119351 246442.218750 13
611.145040 18455620.000000 999
611.159312 128047.687500 7
611.167876 297077.687500 16
611.182149 54744.476563 3
611.193568 84200.281250 5
611.204987 33016.761719 2
611.216406 41316.750000 2
611.227826 22716.283203 1
611.239246 28156.910156 2
611.250667 15801.051758 1
611.262087 17015.707031 1
611.273509 26474.591797 1
611.284930 13117.191406 1
611.290641 13236.838867 1
611.302063 15761.471680 1
611.313485 12537.971680 1
611.319196 12667.146484 1
611.330619 11853.135742 1
611.342042 14175.221680 1
611.364889 15091.990234 1
611.376313 10930.384766 1
611.407731 44913.777344 2
611.936481 18991.363281 1
612.096671 24511.568359 1
612.122421 65796.789063 4
612.145312 4589987.000000 248
612.171066 72950.093750 4
612.185374 14010.400391 1
612.196821 20624.496094 1
612.219716 10768.369141 1
612.408649 9885.917969 1
613.093545 9625.109375 1
613.116491 23829.445313 1
613.142306 1654727.250000 90
613.165254 30465.519531 2
614.141737 252378.187500 14
615.132084 16452.988281 1
615.143614 33520.171875 2
633.126035 90934.914063 5
634.129487 11912.991211 1
665.063834 35862.066406 2
673.071117 10791.553711 1
693.090229 22490.718750 1
693.117809 1548531.875000 84
693.145390 23119.611328 1
694.122139 272992.843750 15
695.125191 39821.785156 2
709.110211 247665.609375 13
710.113761 36832.964844 2
711.105112 21101.333984 1
711.205436 9516.012695 1
715.098572 14533.748047 1
852.004491 26336.601563 1
861.016708 10125.940430 1
877.011924 12374.628906 1
958.111246 15839.881836 1
958.156072 40687.140625 2
958.206506 3618492.000000 196
958.251338 49908.464844 3
958.301779 11084.923828 1
959.159878 17705.824219 1
959.210391 1195445.500000 65
959.255294 14732.791016 1
960.204611 200490.171875 11
961.206009 46084.289063 2
980.186168 13026.144531 1
1002.127240 9951.953125 1
1040.182171 39272.949219 2
1041.184329 13768.030273 1
1090.752151 37160.839844 2
1091.255967 29789.242188 2
1091.760133 20964.583984 1
1092.257828 16376.741211 1
1117.089212 62906.328125 3
1118.098612 21207.330078 1
1131.741798 23901.105469 1
1132.238292 21942.685547 1
1132.735113 13359.228516 1
1142.098623 23504.285156 1
1223.293830 242493.093750 13
1223.795159 24396.714844 1
1224.296796 121989.593750 7
1225.292892 54141.515625 3
1226.290205 21629.113281 1
1264.284947 41764.851563 2
1264.794690 37131.929688 2
1265.287735 29005.197266 2
1265.772560 9528.721680 1
1266.283203 10328.344727 1
1305.275208 80486.453125 4
1306.273647 34110.851563 2
1307.282162 13687.226563 1
1396.827575 18810.357422 1
1397.340600 15183.117188 1
1397.834160 17002.484375 1
1398.327981 12771.087891 1
1437.821805 16489.349609 1
1438.316357 28086.156250 2
1438.831787 11349.016602 1
1439.326861 10063.359375 1
//
