ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007250
RECORD_TITLE: (3BETA,17ALPHA)-3,17-DIHYDROXY-PREG-5-EN-20-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ENDO K, PHARMACEUTICAL INST., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: (3BETA,17ALPHA)-3,17-DIHYDROXY-PREG-5-EN-20-ONE
CH$NAME: 17ALPHA-HYDROXYPREGNENOLONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₂O₃
CH$EXACT_MASS: 332.23514
CH$SMILES: [H]C(O)(C4)CC(=C([H])3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(O)(C(C)=O)C1
CH$IUPAC: InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
CH$LINK: INCHIKEY JERGUCIJOXJXHF-TVWVXWENSA-N
CH$LINK: COMPTOX DTXSID20894988

AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0f89-2891000000-3605ad7dd57f97382115
PK$NUM_PEAK: 211
PK$PEAK: m/z int. rel.int.
  41 7.9 79
  43 21.1 211
  44 2.1 21
  45 0.32 3
  55 4.2 42
  56 1.3 13
  58 4.2 42
  59 0.32 3
  60 5.8 58
  63 3.7 37
  67 10.5 105
  68 0.47 5
  69 8.4 84
  70 5.3 53
  71 5.5 55
  72 0.47 5
  73 3.2 32
  75 2.1 21
  77 5.3 53
  79 1.21 12
  80 4.2 42
  81 30.5 305
  82 3.9 39
  83 0.84 8
  84 3.2 32
  85 7.9 79
  87 11.1 111
  89 0.21 2
  90 2.6 26
  91 18.9 189
  92 4.7 47
  93 2 20
  94 3.7 37
  95 29.5 295
  96 2.6 26
  97 0.58 6
  100 4.7 47
  104 3.2 32
  105 25.3 253
  106 0.37 4
  107 27.9 279
  108 10.5 105
  109 13.2 132
  110 0.13 1
  111 4.2 42
  115 3.2 32
  116 5.3 53
  117 1.26 13
  118 5.3 53
  119 18.9 189
  120 13.2 132
  121 2.37 24
  122 3.2 32
  123 12.6 126
  124 2.1 21
  125 0.11 1
  128 3.2 32
  129 3.2 32
  130 6.1 61
  131 1.79 18
  132 4.7 47
  133 31.1 311
  134 5.8 58
  135 1.32 13
  136 6.3 63
  137 7.9 79
  138 3.7 37
  141 0.26 3
  142 3.2 32
  143 29.5 295
  144 10.5 105
  145 3.58 36
  146 10 100
  147 16.3 163
  148 8.4 84
  149 1.05 11
  151 7.9 79
  152 4.2 42
  153 4.2 42
  155 0.68 7
  156 5.3 53
  157 24.7 247
  158 16.3 163
  159 3.95 40
  160 15.8 158
  161 20.5 205
  162 4.2 42
  163 0.74 7
  164 1.6 16
  165 2.1 21
  169 10.5 105
  170 0.32 3
  171 18.4 184
  172 8.4 84
  173 21.1 211
  174 0.74 7
  175 11.6 116
  176 10.5 105
  177 5.8 58
  178 0.16 2
  179 2.6 26
  181 4.7 47
  182 2.6 26
  183 1.11 11
  184 7.9 79
  185 26.3 263
  186 13.7 137
  187 1.74 17
  188 6.8 68
  189 7.4 74
  190 4.7 47
  191 0.63 6
  195 4.2 42
  197 18.4 184
  198 10 100
  199 1.63 16
  200 3.7 37
  201 6.3 63
  202 5.3 53
  203 0.63 6
  204 4.2 42
  205 3.2 32
  206 3.2 32
  209 0.47 5
  210 1.6 16
  211 21.1 211
  212 12.1 121
  213 6.68 67
  214 17.9 179
  215 16.8 168
  216 5.8 58
  217 0.32 3
  218 5.3 53
  219 2.6 26
  221 4.7 47
  222 0.21 2
  223 6.6 66
  225 20.5 205
  226 14.7 147
  227 3.68 37
  228 16.8 168
  229 26.8 268
  230 5.8 58
  231 3.32 33
  232 5.8 58
  235 2.1 21
  236 3.2 32
  237 0.68 7
  238 2.6 26
  239 3.2 32
  240 2.6 26
  241 1.21 12
  242 3.7 37
  243 5.8 58
  244 15.8 158
  245 3.11 31
  246 13.2 132
  247 6.3 63
  248 3.9 39
  249 0.21 2
  250 4.2 42
  251 3.2 32
  252 3.7 37
  253 99.99 999
  254 30 300
  255 10.5 105
  256 5.3 53
  257 0.53 5
  258 3.7 37
  263 10.5 105
  264 4.7 47
  265 0.37 4
  268 10 100
  269 7.9 79
  270 4.7 47
  271 8.63 86
  272 21.1 211
  273 5.3 53
  274 6.8 68
  276 0.32 3
  279 3.7 37
  280 2.6 26
  281 15.3 153
  282 0.53 5
  285 4.7 47
  286 18.4 184
  287 7.9 79
  288 0.47 5
  289 38.4 384
  290 8.4 84
  291 2.1 21
  292 0.32 3
  295 3.2 32
  296 8.4 84
  297 6.3 63
  298 0.32 3
  299 19.5 195
  300 5.8 58
  303 4.2 42
  304 2 20
  305 3.7 37
  312 3.2 32
  314 17.9 179
  315 0.58 6
  316 3.2 32
  317 10 100
  318 3.2 32
  319 0.21 2
  332 74.2 742
  333 16.8 168
  334 2.6 26
//