ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009704
RECORD_TITLE: 11-KETOETIOCHOLANOLONE; 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$NAME: 11-KETOETIOCHOLANOLONE
CH$NAME: 3ALPHA-HYDROXY-5BETA-ANDROSTANE-11,17-DIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₈O₃
CH$EXACT_MASS: 304.20384
CH$SMILES: [H]C(O)(C4)CC([H])(C3)C(C)(C4)C([H])(C(=O)1)C([H])(C3)C([H])(C2)C(C)(C(=O)C2)C1
CH$IUPAC: InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1
CH$LINK: INCHIKEY IUNYGQONJQTULL-UKZLPJRTSA-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$SPLASH: splash10-0ffc-1940000000-c56c62d1b425b535ab14
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  43 1.1 11
  55 1.98 20
  67 2.74 27
  68 1.46 15
  69 2.8 28
  79 3.85 39
  80 1.61 16
  81 5.16 52
  82 3.28 33
  83 2.17 22
  84 1.2 12
  91 3.11 31
  92 1.92 19
  93 18.38 184
  94 16.53 165
  95 9.45 95
  96 5.3 53
  97 4.73 47
  98 1.7 17
  104 3.95 40
  105 13.31 133
  106 14.19 142
  107 23.63 236
  108 27.46 275
  109 24.13 241
  110 6.72 67
  111 4.53 45
  117 1.4 14
  118 17.72 177
  119 18.44 184
  120 8.32 83
  121 26 260
  122 13.92 139
  123 6.56 66
  124 4.04 40
  125 1.63 16
  129 1.44 14
  130 1.28 13
  131 5.11 51
  132 3.22 32
  133 9.09 91
  134 4.58 46
  135 8.82 88
  136 2.66 27
  137 4.97 50
  138 1.74 17
  139 1.64 16
  143 1.98 20
  144 2.16 22
  145 12.14 121
  146 3.04 30
  147 14.44 144
  148 4.98 50
  149 9.88 99
  150 48.53 485
  151 7.52 75
  156 2.02 20
  157 2.57 26
  158 1.64 16
  159 3.58 36
  160 3.74 37
  161 4.51 45
  162 4.48 45
  163 31.97 320
  164 6.22 62
  165 23.37 234
  166 3.51 35
  167 1.07 11
  169 1.03 10
  170 1.01 10
  171 1.64 16
  172 1.6 16
  173 3.94 39
  174 2.44 24
  175 5.38 54
  176 5.01 50
  177 1.91 19
  178 26.63 266
  179 4.67 47
  183 1.01 10
  185 1.69 17
  187 2.76 28
  188 1.48 15
  189 1.29 13
  190 1.54 15
  191 75.58 756
  192 11.79 118
  193 1.79 18
  197 1.31 13
  199 1.73 17
  201 1.49 15
  202 1 10
  203 1.19 12
  204 1.66 17
  205 1.37 14
  209 1.25 13
  211 3.58 36
  212 3.23 32
  213 2.79 28
  214 1.56 16
  215 3.06 31
  216 1.59 16
  217 3.19 32
  218 1.12 11
  224 1.34 13
  225 1.82 18
  226 1.91 19
  227 2.42 24
  228 2.12 21
  229 4.15 42
  230 2.72 27
  231 1.45 15
  232 99.99 999
  233 16.95 170
  234 2.14 21
  235 1.25 13
  239 1.37 14
  240 2.29 23
  242 1.11 11
  243 2.74 27
  244 1.25 13
  245 2.24 22
  250 1.79 18
  253 3.81 38
  254 1 10
  257 1.12 11
  258 2.04 20
  261 1.08 11
  268 10.37 104
  269 3.3 33
  271 51.13 511
  272 10.01 100
  273 1.38 14
  286 53.2 532
  287 11.8 118
  288 1.59 16
  289 3.92 39
  290 1.33 13
  304 43.61 436
  305 9.38 94
  306 1.46 15
//