ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007248
RECORD_TITLE: 3BETA-3-HYDROXY-PREGN-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$NAME: 3BETA-3-HYDROXY-PREGN-5-EN-20-ONE
CH$NAME: PREGNENOLONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₂O₂
CH$EXACT_MASS: 316.24023
CH$SMILES: OC(C4)CC(=C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(C(C)=O)C1
CH$IUPAC: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
CH$LINK: CAS 145-13-1
CH$LINK: INCHIKEY ORNBQBCIOKFOEO-QGVNFLHTSA-N
CH$LINK: COMPTOX DTXSID1036541

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$SPLASH: splash10-05o0-2982000000-90eb349ceb4f7cdf4bf0
PK$NUM_PEAK: 202
PK$PEAK: m/z int. rel.int.
  41 4.1 41
  42 2.1 21
  43 35.7 357
  47 0.19 2
  53 1.9 19
  54 2.5 25
  55 13.8 138
  56 0.21 2
  57 1.2 12
  67 7.4 74
  68 1.9 19
  69 0.6 6
  70 1.9 19
  71 8.7 87
  72 1.4 14
  75 0.25 3
  78 3.1 31
  79 12.4 124
  80 2.5 25
  81 2.71 27
  82 3.9 39
  83 5.4 54
  84 3.5 35
  85 3.45 35
  86 4.8 48
  87 1.5 15
  90 1 10
  91 0.58 6
  92 5.8 58
  93 21.3 213
  94 5 50
  95 2.07 21
  96 4.3 43
  97 7.8 78
  98 3.9 39
  104 0.25 3
  105 31.2 312
  106 4.3 43
  107 38 380
  108 0.68 7
  109 17.4 174
  110 3.3 33
  111 5.4 54
  113 0.35 4
  114 1.4 14
  117 6.2 62
  118 6.8 68
  119 2.91 29
  120 19.8 198
  121 19.8 198
  122 4.5 45
  123 0.43 4
  124 3.9 39
  125 12 120
  127 2.7 27
  128 0.1 1
  129 3.3 33
  130 3.5 35
  131 21.5 215
  132 0.87 9
  133 26.4 264
  134 7.8 78
  135 12 120
  136 0.39 4
  137 5.8 58
  138 2.5 25
  139 3.3 33
  141 0.37 4
  142 2.5 25
  143 20.9 209
  144 5.2 52
  145 4.01 40
  146 11.6 116
  147 18.6 186
  148 4.5 45
  149 0.93 9
  150 3.7 37
  151 5.6 56
  155 4.8 48
  156 0.15 2
  157 7.9 79
  158 13.6 136
  159 32 320
  160 1.26 13
  161 27.1 271
  162 6.2 62
  163 9.3 93
  164 0.39 4
  165 3.5 35
  169 4.5 45
  170 6.2 62
  171 1.24 12
  172 2.7 27
  173 11.6 116
  174 7.8 78
  175 0.54 5
  176 2.7 27
  177 7.2 72
  178 2.3 23
  180 0.23 2
  181 1.5 15
  182 4.1 41
  183 4.8 48
  184 0.58 6
  185 11 110
  186 9.5 95
  187 39 390
  188 0.48 5
  189 7.4 74
  190 3.3 33
  191 2.9 29
  192 0.45 5
  193 1.9 19
  195 4.8 48
  196 4.3 43
  197 0.83 8
  198 3.9 39
  199 8.7 87
  200 6.4 64
  201 0.58 6
  202 1.4 14
  203 7.8 78
  204 11.8 118
  205 2.25 23
  206 11.4 114
  209 10.5 105
  210 3.7 37
  211 0.58 6
  212 3.5 35
  213 39.1 391
  214 9.3 93
  215 1.36 14
  216 4.8 48
  217 7.8 78
  218 4.7 47
  221 0.23 2
  223 4.8 48
  224 2.9 29
  225 8.3 83
  226 0.41 4
  227 10.1 101
  228 5.4 54
  229 9.3 93
  230 0.81 8
  231 71.3 713
  232 10.3 103
  233 5.8 58
  236 0.39 4
  237 3.9 39
  238 2.3 23
  239 11.2 112
  240 0.66 7
  241 13.2 132
  242 3.5 35
  243 5.8 58
  244 0.25 3
  245 4.3 43
  246 7.9 79
  247 1.5 15
  248 0.19 2
  250 2.3 23
  251 4.3 43
  253 4.3 43
  254 0.39 4
  255 18.2 182
  256 13.6 136
  257 10.1 101
  258 0.87 9
  259 4.5 45
  260 2.9 29
  261 1.9 19
  265 1.61 16
  266 5.4 54
  267 2.3 23
  269 4.7 47
  270 0.25 3
  271 4.1 41
  272 3.1 31
  273 10.5 105
  274 0.25 3
  275 2.3 23
  280 5 50
  281 5 50
  282 0.5 5
  283 76 760
  284 14.3 143
  285 2.3 23
  288 0.31 3
  290 1.5 15
  294 1.2 12
  295 3.5 35
  298 8.39 84
  299 19.4 194
  300 4.3 43
  301 37.2 372
  302 0.62 6
  310 1.2 12
  311 1.5 15
  312 4.5 45
  314 0.41 4
  316 99.99 999
  317 31 310
//