ACCESSION: MSBNK-Osaka_Univ-OUF00502
RECORD_TITLE: gamma-Glu-Cys; GC-EI-TOF; MS; n TMS; RT:888.002 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: g-Glutamyl cysteine
CH$NAME: gamma-Glu-Cys
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₁₄N₂O₅S
CH$EXACT_MASS: 250.06234
CH$SMILES: SC[C@@H](C(O)=O)NC(=O)CC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1
CH$LINK: CAS 636-58-8
CH$LINK: CHEBI 17515
CH$LINK: CHEMSPIDER 110467
CH$LINK: KEGG C00669
CH$LINK: PUBCHEM CID:123938
CH$LINK: INCHIKEY RITKHVBHSGLULN-WHFBIAKZSA-N
CH$LINK: COMPTOX DTXSID90212978

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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 2323.370
AC$CHROMATOGRAPHY: RETENTION_TIME 888.002 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-054t-1920100000-5ce9a082971db6d9e2e9
PK$NUM_PEAK: 282
PK$PEAK: m/z int. rel.int.
  85 59 59
  86 78 78
  87 732 732
  88 40 40
  89 60 60
  90 34 34
  91 135 135
  92 26 26
  93 28 28
  94 13 13
  95 21 21
  96 13 13
  97 14 14
  98 30 30
  99 34 34
  100 250 250
  101 59 59
  102 235 235
  103 82 82
  104 20 20
  105 24 24
  106 33 33
  107 73 73
  108 30 30
  109 10 10
  110 9 9
  111 9 9
  112 118 118
  113 32 32
  114 107 107
  115 95 95
  116 100 100
  117 94 94
  118 17 17
  119 79 79
  120 7 7
  121 7 7
  122 1 1
  123 1 1
  124 32 32
  125 5 5
  126 37 37
  127 24 24
  128 435 435
  129 218 218
  130 81 81
  131 132 132
  132 104 104
  133 192 192
  134 35 35
  135 35 35
  136 20 20
  137 5 5
  138 8 8
  139 34 34
  140 60 60
  141 18 18
  142 32 32
  143 18 18
  144 40 40
  145 20 20
  146 25 25
  147 999 999
  148 194 194
  149 138 138
  150 20 20
  151 9 9
  152 28 28
  153 21 21
  154 55 55
  155 86 86
  156 592 592
  157 96 96
  158 61 61
  159 30 30
  160 15 15
  161 54 54
  162 4 4
  163 22 22
  164 1 1
  165 14 14
  166 22 22
  167 8 8
  168 46 46
  169 11 11
  170 41 41
  171 16 16
  172 53 53
  173 12 12
  174 31 31
  175 8 8
  176 7 7
  177 6 6
  179 28 28
  180 28 28
  181 22 22
  182 29 29
  183 20 20
  184 159 159
  185 31 31
  186 29 29
  187 10 10
  188 50 50
  189 14 14
  190 22 22
  191 21 21
  192 3 3
  193 4 4
  194 5 5
  195 2 2
  196 34 34
  197 12 12
  198 34 34
  199 8 8
  200 14 14
  201 4 4
  202 21 21
  203 16 16
  204 169 169
  205 36 36
  206 14 14
  207 8 8
  208 5 5
  209 8 8
  210 6 6
  211 8 8
  212 4 4
  213 13 13
  214 22 22
  215 63 63
  216 75 75
  217 26 26
  218 61 61
  219 19 19
  220 22 22
  221 17 17
  222 6 6
  223 5 5
  225 14 14
  226 30 30
  227 25 25
  228 50 50
  229 24 24
  230 36 36
  231 11 11
  232 34 34
  233 167 167
  234 37 37
  235 23 23
  236 3 3
  237 5 5
  239 5 5
  240 6 6
  241 7 7
  242 15 15
  243 29 29
  244 21 21
  245 9 9
  246 9 9
  247 4 4
  248 36 36
  249 98 98
  250 20 20
  251 10 10
  253 5 5
  254 4 4
  255 3 3
  256 18 18
  257 6 6
  258 18 18
  259 3 3
  260 8 8
  261 5 5
  262 16 16
  264 3 3
  266 1 1
  268 2 2
  269 7 7
  270 9 9
  271 12 12
  272 5 5
  273 8 8
  274 348 348
  275 85 85
  276 42 42
  277 5 5
  278 5 5
  280 3 3
  283 3 3
  284 8 8
  285 4 4
  286 14 14
  288 11 11
  289 3 3
  290 3 3
  292 6 6
  294 3 3
  295 1 1
  297 13 13
  298 50 50
  299 11 11
  300 7 7
  301 3 3
  302 9 9
  303 1 1
  304 2 2
  305 5 5
  306 3 3
  310 1 1
  311 1 1
  315 4 4
  316 7 7
  319 1 1
  322 2 2
  324 3 3
  325 2 2
  326 3 3
  329 5 5
  330 1 1
  331 6 6
  332 9 9
  333 2 2
  334 2 2
  342 1 1
  344 2 2
  345 2 2
  346 28 28
  347 9 9
  348 15 15
  349 3 3
  357 1 1
  371 1 1
  372 1 1
  373 1 1
  374 1 1
  376 3 3
  379 5 5
  381 1 1
  382 2 2
  386 4 4
  387 34 34
  388 18 18
  389 10 10
  390 1 1
  391 2 2
  392 2 2
  393 1 1
  395 1 1
  399 7 7
  401 3 3
  402 3 3
  403 11 11
  404 36 36
  405 20 20
  406 8 8
  407 4 4
  408 2 2
  409 3 3
  415 9 9
  416 6 6
  420 2 2
  423 1 1
  430 1 1
  432 4 4
  436 2 2
  448 1 1
  460 1 1
  461 2 2
  467 2 2
  474 1 1
  475 2 2
  480 1 1
  488 1 1
  489 8 8
  490 10 10
  491 3 3
  492 49 49
  493 280 280
  494 204 204
  495 110 110
  496 38 38
  497 10 10
//