ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009705
RECORD_TITLE: ETIOCHOLANOLONE; 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$NAME: ETIOCHOLANOLONE
CH$NAME: 3ALPHA-HYDROXY-5BETA-ANDROSTAN-17-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₃₀O₂
CH$EXACT_MASS: 290.22458
CH$SMILES: OC(C4)CC([H])(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(=O)C1
CH$IUPAC: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1
CH$LINK: INCHIKEY QGXBDMJGAMFCBF-BNSUEQOYSA-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$SPLASH: splash10-052f-1890000000-943a0458e0d4232522f5
PK$NUM_PEAK: 157
PK$PEAK: m/z int. rel.int.
  43 3.17 32
  44 1 10
  55 2.72 27
  57 2.23 22
  58 1.6 16
  59 1.47 15
  67 5.67 57
  68 2.14 21
  69 3.82 38
  70 2.2 22
  71 1.73 17
  73 1.3 13
  79 4.37 44
  80 2.63 26
  81 11.5 115
  82 7.41 74
  83 5.03 50
  84 2.71 27
  85 2.05 21
  91 3.3 33
  92 2.6 26
  93 12.38 124
  94 13.78 138
  95 16.2 162
  96 6.48 65
  97 19.79 198
  98 4.91 49
  99 1.82 18
  105 11.51 115
  106 15.94 159
  107 26.3 263
  108 37.85 379
  109 15.58 156
  110 9.11 91
  111 6.11 61
  112 1.6 16
  113 1.11 11
  117 1.4 14
  118 6.36 64
  119 12.07 121
  120 16.61 166
  121 14.74 147
  122 14.78 148
  123 9.77 98
  124 8.75 88
  125 3.23 32
  127 1.04 10
  129 2.5 25
  130 1.1 11
  131 5.8 58
  132 5.18 52
  133 12.65 127
  134 13.46 135
  135 11.5 115
  136 14.27 143
  137 5.02 50
  138 2.16 22
  139 1.17 12
  143 4.04 40
  144 4.85 49
  145 14 140
  146 6.54 65
  147 22.72 227
  148 14.32 143
  149 14.4 144
  150 11.11 111
  151 5.94 59
  152 2.2 22
  153 1.19 12
  157 3.68 37
  158 9.75 98
  159 14.93 149
  160 10.63 106
  161 23.52 235
  162 26.75 268
  163 7.4 74
  164 10.95 110
  165 9.55 96
  166 3.41 34
  167 1.35 14
  169 1.21 12
  171 3.54 35
  172 3.58 36
  173 11.72 117
  174 21.5 215
  175 12.7 127
  176 35.14 351
  177 11.49 115
  178 4.4 44
  179 1.62 16
  180 1.13 11
  183 1.65 17
  185 3.45 35
  186 4.65 47
  187 8.03 80
  188 6.02 60
  189 5.27 53
  190 8.11 81
  191 3.6 36
  192 1.33 13
  193 1.63 16
  197 3.41 34
  198 2.05 21
  199 8.48 85
  200 4.75 48
  201 28.56 286
  202 7.92 79
  203 4.26 43
  204 2.79 28
  205 1.55 16
  211 2.23 22
  212 2.24 22
  213 17.48 175
  214 7.46 75
  215 28.67 287
  216 44.01 440
  217 18.05 181
  218 23.93 239
  219 5.94 59
  220 1.48 15
  225 1.01 10
  226 1.65 17
  227 1.23 12
  228 32.18 322
  229 17.52 175
  230 15.2 152
  231 9.55 96
  232 2.74 27
  233 2.25 23
  234 2.8 28
  236 1.76 18
  239 14.04 140
  240 3.73 37
  241 1.14 11
  243 3.21 32
  244 72.02 720
  245 14.04 140
  246 42.55 426
  247 8.76 88
  248 2.14 21
  254 9.27 93
  255 3.6 36
  256 1.59 16
  257 58.97 590
  258 12.17 122
  259 1.93 19
  262 1.2 12
  271 1.99 20
  272 61.23 612
  273 12.41 124
  274 1.92 19
  275 5.98 60
  276 1.41 14
  286 1.04 10
  290 99.99 999
  291 21.57 216
  292 2.88 29
//