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
//