ACCESSION: MSBNK-Osaka_Univ-OUF00161
RECORD_TITLE: Dehydroisoandrosterone-3-sulfate; GC-EI-TOF; MS; n TMS; RT:922.099 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$NAME: Dehydroisoandrosterone-3-sulfate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₉H₂₈O₅S
CH$EXACT_MASS: 368.16574
CH$SMILES: OS(=O)(=O)OC(C4)CC(=C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
CH$IUPAC: InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)
CH$LINK: CAS 651-48-9
CH$LINK: CHEBI 331009
CH$LINK: CHEMSPIDER 5054
CH$LINK: PUBCHEM CID:5244
CH$LINK: INCHIKEY CZWCKYRVOZZJNM-UHFFFAOYSA-N

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$CHROMATOGRAPHY: RETENTION_INDEX 2427.177
AC$CHROMATOGRAPHY: RETENTION_TIME 922.099 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-05mo-2920000000-4047ecf0420b5f6a73c9
PK$NUM_PEAK: 191
PK$PEAK: m/z int. rel.int.
  85 48 48
  86 18 18
  87 31 31
  88 13 13
  89 70 70
  90 31 31
  91 999 999
  92 195 195
  93 295 295
  94 121 121
  95 80 80
  96 83 83
  97 26 26
  98 27 27
  99 19 19
  100 25 25
  101 13 13
  102 36 36
  103 131 131
  104 82 82
  105 609 609
  106 168 168
  107 229 229
  108 145 145
  109 99 99
  110 59 59
  111 16 16
  112 21 21
  113 44 44
  114 16 16
  115 293 293
  116 110 110
  117 296 296
  118 96 96
  119 155 155
  120 126 126
  121 131 131
  122 72 72
  123 22 22
  124 31 31
  125 12 12
  126 86 86
  127 104 104
  128 252 252
  129 258 258
  130 106 106
  131 234 234
  132 86 86
  133 102 102
  134 89 89
  135 36 36
  136 32 32
  137 11 11
  138 68 68
  139 64 64
  140 39 39
  141 141 141
  142 78 78
  143 176 176
  144 73 73
  145 169 169
  146 86 86
  147 66 66
  148 51 51
  149 34 34
  150 15 15
  151 22 22
  152 60 60
  153 59 59
  154 40 40
  155 108 108
  156 45 45
  157 122 122
  158 52 52
  159 89 89
  160 76 76
  161 44 44
  162 45 45
  163 14 14
  164 24 24
  165 54 54
  166 29 29
  167 44 44
  168 29 29
  169 72 72
  170 34 34
  171 42 42
  172 24 24
  173 16 16
  174 26 26
  175 8 8
  176 23 23
  177 10 10
  178 59 59
  179 35 35
  180 22 22
  181 42 42
  182 30 30
  183 53 53
  184 29 29
  185 28 28
  186 17 17
  187 13 13
  188 24 24
  189 9 9
  190 14 14
  191 13 13
  192 25 25
  193 23 23
  194 16 16
  195 57 57
  196 34 34
  197 47 47
  198 25 25
  199 26 26
  200 11 11
  201 3 3
  202 11 11
  203 3 3
  204 5 5
  205 3 3
  206 11 11
  207 11 11
  208 8 8
  209 34 34
  210 27 27
  211 156 156
  212 90 90
  213 26 26
  214 6 6
  215 1 1
  216 1 1
  218 2 2
  219 2 2
  220 4 4
  221 8 8
  222 8 8
  223 9 9
  224 19 19
  225 13 13
  226 12 12
  227 4 4
  228 2 2
  229 2 2
  230 2 2
  235 44 44
  236 26 26
  237 24 24
  238 17 17
  239 10 10
  240 9 9
  241 3 3
  242 3 3
  244 1 1
  247 1 1
  250 2 2
  251 27 27
  252 73 73
  253 36 36
  254 13 13
  255 2 2
  256 2 2
  257 1 1
  258 1 1
  266 7 7
  267 14 14
  268 520 520
  269 166 166
  270 39 39
  271 7 7
  280 2 2
  282 1 1
  283 1 1
  284 66 66
  285 25 25
  286 3 3
  287 1 1
  288 1 1
  291 1 1
  292 1 1
  298 14 14
  299 221 221
  300 71 71
  301 11 11
  302 1 1
  304 1 1
  335 1 1
  338 1 1
  393 1 1
  395 2 2
  424 1 1
//