ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009699
RECORD_TITLE: 3ALPHA,17ALPHA,21-TRIHYDROXYPREGN-20-ONE; 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$NAME: 3ALPHA,17ALPHA,21-TRIHYDROXYPREGN-20-ONE
CH$NAME: 5BETA-PREGNANE-3ALPHA,17ALPHA,21-TRIOL-20-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H34O4
CH$EXACT_MASS: 350.24571
CH$SMILES: OCC(=O)C(O)(C4)C(C)(C3)C([H])(C4)C([H])(C1)C([H])(C3)C(C)(C2)C([H])(CC([H])(O)C2)C1
CH$IUPAC: InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1
CH$LINK: INCHIKEY UPTAPIKFKZGAGM-FAIYVORSSA-N
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$SPLASH: splash10-00vi-1691000000-505dadab0d513b5e6ab3
PK$NUM_PEAK: 209
PK$PEAK: m/z int. rel.int.
  29 5.39 54
  30 5.39 54
  31 3.8 38
  42 2.15 22
  43 4.98 50
  55 2.03 20
  57 1.01 10
  60 4.18 42
  67 4.61 46
  68 1.88 19
  69 3.09 31
  70 1.26 13
  71 1.5 15
  79 3.73 37
  80 1.59 16
  81 15.15 152
  82 2.78 28
  83 5.52 55
  84 1.97 20
  85 1.23 12
  86 4.32 43
  87 2.16 22
  91 3.89 39
  92 1.85 19
  93 12.34 123
  94 10.84 108
  95 18.37 184
  96 3.32 33
  97 8.54 85
  98 2.02 20
  99 1 10
  100 4.68 47
  105 13.86 139
  106 10.19 102
  107 27.89 279
  108 20.06 201
  109 18.5 185
  110 5.17 52
  111 4.21 42
  116 8.03 80
  117 2.35 24
  118 3.86 39
  119 13.32 133
  120 12.22 122
  121 22.42 224
  122 12.27 123
  123 9.37 94
  124 4.29 43
  125 2.67 27
  126 1.45 15
  127 3.09 31
  129 1.46 15
  131 7.09 71
  132 4.14 41
  133 19.49 195
  134 11.68 117
  135 22.24 222
  136 8.53 85
  137 5.63 56
  138 2.54 25
  139 1.77 18
  140 1.24 12
  143 2.95 30
  144 2.39 24
  145 17.21 172
  146 6.57 66
  147 33.07 331
  148 13.46 135
  149 15.15 152
  150 5.35 54
  151 4.69 47
  152 1.4 14
  157 3.84 38
  158 4.15 42
  159 17.74 177
  160 10.14 101
  161 25.86 259
  162 13.14 131
  163 8.58 86
  164 4.87 49
  165 8.33 83
  166 2.81 28
  167 1.04 10
  169 1.16 12
  171 3.96 40
  172 3.04 30
  173 17.58 176
  174 19.48 195
  175 15.46 155
  176 14.78 148
  177 7.22 72
  178 2.62 26
  179 2.76 28
  183 1.47 15
  185 4.2 42
  186 3.51 35
  187 13.03 130
  188 5.69 57
  189 5.91 59
  190 4.32 43
  191 4.01 40
  192 1.77 18
  193 1.2 12
  194 1.06 11
  195 1.06 11
  197 2.4 24
  198 1.2 12
  199 10.44 104
  200 4.46 45
  201 23.23 232
  202 7.47 75
  203 6.54 65
  204 2.18 22
  205 2.29 23
  206 1.82 18
  207 1.63 16
  211 2.62 26
  212 2.11 21
  213 17.57 176
  214 7.35 74
  215 67.13 671
  216 30.53 305
  217 22.03 220
  218 10.3 103
  219 4.7 47
  220 2.34 23
  221 1.3 13
  225 1.43 14
  226 2.58 26
  227 4.53 45
  228 56.39 564
  229 99.99 999
  230 45.94 459
  231 15.6 156
  232 4.66 47
  233 6.4 64
  234 3.08 31
  235 1.08 11
  239 5.11 51
  240 2.09 21
  241 5.18 52
  242 4.16 42
  243 3.63 36
  244 18.25 183
  245 5.85 59
  246 33.3 333
  247 7.93 79
  248 7.08 71
  249 2.05 21
  251 1.7 17
  253 5.64 56
  254 4.44 44
  255 59.63 596
  256 22.56 226
  257 25.24 252
  258 7.13 71
  259 4.43 44
  260 2.1 21
  261 1.13 11
  262 2.44 24
  263 1.9 19
  266 1.88 19
  267 1.12 11
  269 4.34 43
  270 2.18 22
  271 9.8 98
  272 17.72 177
  273 45.69 457
  274 12.72 127
  275 5.72 57
  276 3.5 35
  277 1.22 12
  278 2.15 22
  281 1.28 13
  283 4.67 47
  284 9.8 98
  285 15.23 152
  286 4.59 46
  287 7.71 77
  288 2.7 27
  289 2.12 21
  290 27.01 270
  291 18.87 189
  292 3.99 40
  296 1.74 17
  298 1.3 13
  299 5.19 52
  300 2.05 21
  301 7.58 76
  302 23.41 234
  303 9.68 97
  304 2.69 27
  305 2.8 28
  306 1.01 10
  314 8.5 85
  315 2.49 25
  316 5.33 53
  317 4.64 46
  318 2.36 24
  319 1.2 12
  320 33.64 336
  321 7.59 76
  322 1.11 11
  332 10 100
  333 2.84 28
  334 7.83 78
  335 1.93 19
  350 17.55 176
  351 4.27 43
//
