ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009700
RECORD_TITLE: TETRAHYDROCORTISONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: TETRAHYDROCORTISONE
CH$NAME: 3ALPHA,17ALPHA,21-TRIHYDROXY-5BETA-PREGNANE-11,20-DIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₂O₅
CH$EXACT_MASS: 364.22497
CH$SMILES: OCC(=O)C(O)(C4)C(C)(C3)C([H])(C4)C([H])(C1)C([H])(C(=O)3)C(C)(C2)C([H])(CC(O)C2)C1
CH$IUPAC: InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1
CH$LINK: INCHIKEY SYGWGHVTLUBCEM-ZIZPXRJBSA-N
CH$LINK: COMPTOX DTXSID70878591

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-05gl-1972000000-abd330277afc8c1448be
PK$NUM_PEAK: 243
PK$PEAK: m/z int. rel.int.
  29 6.7 67
  30 6.13 61
  31 13.68 137
  32 8.91 89
  42 4 40
  43 4.65 47
  44 1.85 19
  45 1.72 17
  55 6.71 67
  60 10.18 102
  67 8.37 84
  68 3.33 33
  69 8.41 84
  73 2.1 21
  75 8.02 80
  76 3.54 35
  79 8.45 85
  80 3.29 33
  81 14.78 148
  82 5.23 52
  83 8.05 81
  84 2.24 22
  91 7.75 78
  92 3.68 37
  93 33.41 334
  94 26.14 261
  95 23.67 237
  96 11.68 117
  97 9.45 95
  98 3.84 38
  99 1.18 12
  100 1.18 12
  104 4.91 49
  105 26.94 269
  106 20.74 207
  107 50.33 503
  108 49.83 498
  109 39.9 399
  110 12.61 126
  111 7.97 80
  112 2.32 23
  113 1.7 17
  117 2.81 28
  118 22.54 225
  119 30.79 308
  120 15.2 152
  121 55.9 559
  122 26.32 263
  123 16.5 165
  124 9.53 95
  125 7.33 73
  126 2.77 28
  127 2.42 24
  129 2.69 27
  130 2.84 28
  131 12.76 128
  132 6.2 62
  133 20.08 201
  134 10.86 109
  135 25.42 254
  136 8.53 85
  137 10.4 104
  138 4.18 42
  139 5.2 52
  140 2.65 27
  141 2.65 27
  142 1.66 17
  143 5.75 58
  144 4.71 47
  145 19.19 192
  146 6.46 65
  147 40.33 403
  148 12.5 125
  149 24.35 244
  150 54.38 544
  151 13.52 135
  152 4.83 48
  153 6.38 64
  154 2.56 26
  156 3.36 34
  157 8.76 88
  158 4.23 42
  159 12.15 122
  160 9.43 94
  161 20.42 204
  162 10.92 109
  163 35 350
  164 9.29 93
  165 27.49 275
  166 6.11 61
  167 4.04 40
  168 2.29 23
  169 3.77 38
  170 2.31 23
  171 5.88 59
  172 5.64 56
  173 14.32 143
  174 7.29 73
  175 30.45 305
  176 11.39 114
  177 13.79 138
  178 30.55 306
  179 7.31 73
  180 8.16 82
  181 3.55 36
  182 1.61 16
  183 4.26 43
  184 2.78 28
  185 6.28 63
  186 3.92 39
  187 8.7 87
  188 5.79 58
  189 8.18 82
  190 5.42 54
  191 79.34 793
  192 14.88 149
  193 13.78 138
  195 17.72 177
  196 3.53 35
  197 6.36 64
  198 2.88 29
  199 6.65 67
  200 2.79 28
  201 7.15 72
  202 4.03 40
  203 4.71 47
  204 4.38 44
  205 6.13 61
  206 3.14 31
  207 2.7 27
  208 15.67 157
  209 8.61 86
  210 3.49 35
  211 11.34 113
  212 5.26 53
  213 7.06 71
  214 4.31 43
  215 11.26 113
  216 5.17 52
  217 7.88 79
  218 2.46 25
  219 3.92 39
  220 2.43 24
  221 48.22 482
  222 10.03 100
  223 4.2 42
  224 6.12 61
  225 8.72 87
  226 9.88 99
  227 13.06 131
  228 7.26 73
  229 17.89 179
  230 18.65 187
  231 7.1 71
  232 99.99 999
  233 20.18 202
  234 3.49 35
  235 6.53 65
  236 2.64 26
  237 2.74 27
  238 2.43 24
  239 4.17 42
  240 4.75 48
  241 15.88 159
  242 10.62 106
  243 72 720
  244 21.56 216
  245 8.1 81
  246 4.13 41
  247 2.7 27
  248 3.31 33
  249 5.41 54
  250 2.9 29
  251 7.02 70
  252 3.61 36
  253 9.84 98
  254 4.06 41
  255 4.36 44
  256 3.05 31
  257 3.11 31
  258 4.89 49
  259 3.41 34
  260 3.85 39
  261 16.07 161
  262 34.09 341
  263 7.19 72
  264 1.93 19
  265 2.08 21
  267 4.05 41
  268 12.34 123
  269 14.03 140
  270 7.72 77
  271 74.7 747
  272 19.42 194
  273 5.43 54
  274 5.88 59
  275 3.03 30
  276 10.44 104
  279 1.3 13
  280 4.64 46
  281 3.13 31
  282 1.83 18
  283 7.72 77
  285 4.74 47
  286 53.7 537
  287 33.88 339
  288 8.34 83
  289 8.1 81
  290 2.9 29
  291 1.96 20
  292 4.28 43
  296 1.64 16
  297 3.4 34
  298 9.66 97
  299 35.83 358
  300 9.63 96
  301 20.81 208
  302 5.67 57
  303 1.81 18
  304 44.85 449
  305 12.78 128
  306 3.52 35
  310 1.51 15
  313 7.35 74
  314 3.62 36
  315 6.9 69
  316 37.61 376
  317 30.22 302
  318 7.55 76
  319 3.58 36
  328 8.68 87
  329 3.25 33
  330 6.49 65
  331 4.65 47
  332 3.79 38
  333 1.98 20
  334 21.35 214
  335 5.04 50
  346 18.63 186
  347 4.31 43
  348 6.78 68
  364 15.11 151
  365 4.22 42
//