ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001864
RECORD_TITLE: METHYL 3ALPHA-HYDROXY-12-OXO-5BETA-CHOLAN-24-OATE (11,11-D2); EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SEYAMA Y, DEPT. OF PHYSIOL. CHEMISTRY AND NUTRITION, FAC. OF MEDICINE, UNIV. OF TOKYO
LICENSE: CC BY-NC-SA

CH$NAME: METHYL 3ALPHA-HYDROXY-12-OXO-5BETA-CHOLAN-24-OATE (11,11-D2)
CH$NAME: METHYL 12-KETOLITHOCHOLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₄₀O₄
CH$EXACT_MASS: 404.29266
CH$SMILES: C(C1(C)4)([H])(CC(O)CC4)CCC(C2([H])3)(C(C(C(C(C([H])(CC3)C([H])(C)CCC(=O)OC)2C)=O)([2H])[2H])1[H])[H]
CH$IUPAC: InChI=1S/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-21,26H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,24+,25-/m1/s1/i14D2
CH$LINK: INCHIKEY BNXKKGNFJUFIND-XGZZKPOLSA-N

AC$INSTRUMENT: SHIMADZU QP-1000
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a5c-9641000000-6a71de607f21827380bc
PK$NUM_PEAK: 268
PK$PEAK: m/z int. rel.int.
  39 8.1 81
  40 11.1 111
  41 61.2 612
  42 15.3 153
  43 73.5 735
  44 10.9 109
  45 18.6 186
  46 1.3 13
  53 14.2 142
  54 8.6 86
  55 99.99 999
  56 19.2 192
  57 28.6 286
  58 3.7 37
  59 21.4 214
  60 2.6 26
  61 1.1 11
  65 5 50
  66 3.5 35
  67 44.4 444
  68 15.3 153
  69 34.2 342
  70 9.9 99
  71 9.9 99
  72 1.6 16
  73 18.7 187
  74 8.9 89
  75 1.1 11
  77 12.3 123
  78 5.6 56
  79 42.3 423
  80 15.6 156
  81 77.9 779
  82 23.2 232
  83 31.5 315
  84 6.4 64
  85 6.1 61
  86 1.4 14
  87 3.6 36
  88 1.4 14
  91 24.6 246
  92 11.1 111
  93 39.4 394
  94 16.3 163
  95 37.4 374
  96 14.2 142
  97 14.7 147
  98 5.4 54
  99 6.3 63
  100 1.6 16
  101 2.6 26
  103 1.3 13
  104 1.4 14
  105 20.2 202
  106 11.4 114
  107 35.2 352
  108 15.9 159
  109 39.9 399
  110 12.2 122
  111 12.2 122
  112 4.2 42
  113 2.8 28
  114 1.4 14
  115 7.3 73
  116 4.5 45
  117 4.8 48
  118 2.8 28
  119 12.6 126
  120 8.7 87
  121 26.5 265
  122 35.2 352
  123 30.9 309
  124 12.9 129
  125 14.9 149
  126 2.8 28
  127 2.1 21
  128 2 20
  129 3.5 35
  130 2.4 24
  131 6.6 66
  132 5 50
  133 11.2 112
  134 6.3 63
  135 17.5 175
  136 11.8 118
  137 13.8 138
  138 6.1 61
  139 4.4 44
  140 1.4 14
  141 4 40
  142 1.8 18
  143 3.9 39
  144 4 40
  145 9.6 96
  146 6.4 64
  147 22.2 222
  149 20 200
  150 7.9 79
  151 17.6 176
  152 3 30
  153 3 30
  154 9.7 97
  155 3.8 38
  156 3.5 35
  157 4.2 42
  158 4.6 46
  159 9.1 91
  160 5.2 52
  161 7.6 76
  162 5.5 55
  163 12 120
  165 10.1 101
  166 2.1 21
  167 1.4 14
  169 1 10
  170 1.7 17
  171 3.2 32
  172 3.3 33
  173 6.3 63
  174 4.3 43
  175 6.5 65
  176 3.6 36
  177 8 80
  178 2.2 22
  179 2.5 25
  180 1.2 12
  181 1.3 13
  183 1.3 13
  184 1 10
  185 2.8 28
  186 3 30
  187 4.4 44
  188 3.1 31
  189 6.7 67
  191 10.4 104
  192 2.5 25
  193 1.6 16
  194 1.5 15
  195 1.7 17
  197 1.4 14
  198 2.1 21
  199 2.7 27
  200 2.3 23
  201 3.3 33
  202 2 20
  203 3.8 38
  204 2.3 23
  205 7.7 77
  206 2.2 22
  207 1.3 13
  211 1.2 12
  212 1.9 19
  213 4.6 46
  214 4.6 46
  215 14.2 142
  216 4.3 43
  217 3.4 34
  218 2.2 22
  219 1.3 13
  220 1.1 11
  221 1.2 12
  223 1.7 17
  224 1.2 12
  225 1.2 12
  226 1 10
  227 2.7 27
  228 2.1 21
  229 5.2 52
  230 20.2 202
  231 18.4 184
  233 94 940
  235 2.4 24
  236 1 10
  237 1 10
  239 1 10
  240 1.1 11
  241 1.8 18
  242 1.8 18
  243 2.2 22
  244 2 20
  245 5 50
  246 4.6 46
  247 3.8 38
  249 10.8 108
  251 70.2 702
  253 2.9 29
  254 6.6 66
  255 16.4 164
  256 3.5 35
  257 2.1 21
  259 6.2 62
  260 2.3 23
  261 2.1 21
  262 1.8 18
  263 6.8 68
  264 6.6 66
  265 2 20
  266 1.3 13
  271 3 30
  272 3 30
  273 12.9 129
  274 2.6 26
  275 1.9 19
  277 8.7 87
  278 5.4 54
  279 2.9 29
  280 1.8 18
  281 1.5 15
  282 1.3 13
  283 3.3 33
  284 1.3 13
  285 1.1 11
  287 1 10
  289 1.7 17
  290 1.9 19
  291 20.8 208
  293 1.3 13
  294 1.1 11
  295 1.6 16
  296 2 20
  297 3.9 39
  298 1.5 15
  299 1.5 15
  300 1.1 11
  301 3.4 34
  302 1.7 17
  303 1.1 11
  310 1 10
  311 5.2 52
  312 2 20
  313 2.3 23
  314 2 20
  315 6.7 67
  316 1.8 18
  319 2 20
  323 1.6 16
  327 1 10
  328 1.4 14
  329 1.1 11
  331 1.9 19
  332 2 20
  333 18 180
  339 1.3 13
  340 1.5 15
  341 4.3 43
  342 1.4 14
  345 1.6 16
  346 1.4 14
  355 1.7 17
  356 2 20
  357 3.7 37
  358 1.2 12
  359 1 10
  369 1 10
  370 2.1 21
  371 1 10
  372 1.1 11
  373 7.1 71
  374 3 30
  375 3.7 37
  376 1.1 11
  388 13.4 134
  389 4.2 42
  391 1.3 13
  404 2.6 26
  406 74.1 741
  407 24.1 241
  408 4.4 44
//