MassBank Record: JP001864



 METHYL 3ALPHA-HYDROXY-12-OXO-5BETA-CHOLAN-24-OATE (11,11-D2); EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$IUPAC: InChI=1S/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-21,26H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,24+,25-/m1/s1/i14D2
AC$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 //