MassBank Record: JP001878



 HEXAFLUOROISOPROPYL 3ALPHA,6BETA,7BETA-TRIS(TRIFLUOROACETOXY)-5BETA-CHOLAN-24-OATE; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP001878
RECORD_TITLE: HEXAFLUOROISOPROPYL 3ALPHA,6BETA,7BETA-TRIS(TRIFLUOROACETOXY)-5BETA-CHOLAN-24-OATE; 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$NAME: HEXAFLUOROISOPROPYL 3ALPHA,6BETA,7BETA-TRIS(TRIFLUOROACETOXY)-5BETA-CHOLAN-24-OATE CH$NAME: HEXAFLUOROISOPROPYL 3,6,7-TRIS(O-TRIFLUOROACETYL) BETA-MURICHOLATE CH$COMPOUND_CLASS: N/A CH$FORMULA: C33H37F15O8 CH$EXACT_MASS: 846.22489 CH$SMILES: C(C(OC(C(F)(F)F)=O)3)(C(C(C(C4)(C3(CC(C4)OC(C(F)(F)F)=O)[H])C)2[H])(C(C1)(C(C)(CC2)C([H])(C1)C(CCC(=O)OC(C(F)(F)F)C(F)(F)F)([H])C)[H])[H])OC(C(F)(F)F)=O CH$IUPAC: InChI=1S/C33H37F15O8/c1-13(4-7-19(49)54-23(29(34,35)36)30(37,38)39)15-5-6-16-20-17(9-11-27(15,16)2)28(3)10-8-14(53-24(50)31(40,41)42)12-18(28)21(55-25(51)32(43,44)45)22(20)56-26(52)33(46,47)48/h13-18,20-23H,4-12H2,1-3H3/t13-,14-,15-,16+,17+,18+,20+,21+,22-,27-,28-/m1/s1
AC$INSTRUMENT: SHIMADZU LKB-9000B 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: splash10-05mo-9521000000-9e6ca167b5f3e6d3453f PK$NUM_PEAK: 239 PK$PEAK: m/z int. rel.int. 38 1.4 14 39 15.4 154 40 7.7 77 41 35.8 358 42 3.8 38 43 19.9 199 44 13.8 138 45 6.9 69 47 9.4 94 49 1.1 11 50 3.4 34 51 6.4 64 53 8.5 85 54 4.9 49 55 99.99 999 56 7.7 77 57 12 120 59 16 160 60 1.2 12 63 1 10 64 1.2 12 65 7.6 76 66 3 30 67 38.8 388 68 41.8 418 69 52.7 527 70 4.8 48 71 2.4 24 73 7.1 71 75 2.2 22 76 1 10 77 20.6 206 78 15.8 158 79 30.4 304 80 8.5 85 81 66.8 668 82 21.9 219 83 27.2 272 84 2.2 22 85 12.2 122 89 1.3 13 91 24.6 246 92 6.3 63 93 38.7 387 94 14.2 142 95 54.2 542 96 10.1 101 97 8.1 81 98 1.7 17 99 2.4 24 103 2.1 21 104 2 20 105 26.5 265 106 6.5 65 107 30.6 306 108 10.3 103 109 18.1 181 110 5.3 53 111 3.2 32 112 1 10 113 2.7 27 115 2.9 29 116 1.4 14 117 10.4 104 118 5.3 53 119 17.7 177 120 4.6 46 121 12.5 125 122 3.2 32 123 7.5 75 124 1.6 16 125 2.3 23 126 2.5 25 127 1.6 16 128 3 30 129 7.3 73 130 2.7 27 131 12.8 128 132 5 50 133 14.1 141 134 3.4 34 135 9.2 92 136 1.7 17 137 21.7 217 138 5.6 56 139 2.7 27 141 4.1 41 142 2.7 27 143 10.8 108 144 3.7 37 145 15.5 155 146 5.1 51 147 9.7 97 148 1.9 19 149 4.5 45 151 2.5 25 153 2.3 23 154 1.3 13 155 6.8 68 156 2.6 26 157 14.7 147 158 4.7 47 159 18.8 188 160 4 40 161 3.8 38 163 1.4 14 165 1.3 13 167 1.5 15 168 1.1 11 169 6.4 64 170 2.1 21 171 8.1 81 172 2.4 24 173 4.5 45 174 1 10 175 1.8 18 177 1.2 12 179 1.1 11 181 2.7 27 183 5 50 184 2 20 185 6.4 64 186 1.4 14 187 2.8 28 189 1 10 191 1.3 13 195 3.3 33 196 1.2 12 197 7.1 71 198 2.6 26 199 6.1 61 200 1.7 17 201 2.4 24 202 1.1 11 203 1.7 17 205 1.1 11 207 10.1 101 208 2 20 209 6.4 64 210 6 60 211 11.4 114 212 10.2 102 213 18.3 183 214 4.9 49 215 14 140 216 2.2 22 217 3.2 32 219 3.5 35 221 3 30 223 1.9 19 225 3.5 35 226 5.8 58 227 6.9 69 228 1.4 14 229 1.7 17 231 1.5 15 232 4.7 47 233 4.5 45 235 4.6 46 237 8.8 88 238 1.4 14 239 3.6 36 240 1.2 12 241 1.1 11 243 1.2 12 246 1.7 17 247 2.2 22 249 1.1 11 251 5.1 51 252 1.1 11 253 10.9 109 254 2.5 25 255 1.1 11 257 1.9 19 264 3.4 34 271 3.1 31 273 1 10 276 1.5 15 277 3.9 39 278 1.8 18 281 2.6 26 283 1.9 19 285 1.6 16 290 35.8 358 291 6.8 68 292 1.2 12 293 2.5 25 297 2.3 23 304 2.1 21 311 9.8 98 312 2.1 21 313 2.5 25 314 1.2 12 315 1.6 16 318 1.5 15 325 6.8 68 326 16.5 165 327 18.9 189 328 7 70 329 2.4 24 331 1.8 18 337 1.2 12 339 1.5 15 340 9.9 99 341 6.9 69 342 1.5 15 343 1.4 14 344 2.9 29 345 2.2 22 346 2.1 21 353 2.6 26 354 4.2 42 355 2 20 367 20.6 206 368 4.6 46 385 1.5 15 395 7.5 75 396 2.2 22 410 1.9 19 439 8.9 89 440 46.4 464 441 10.5 105 442 1.1 11 454 3.2 32 481 5.8 58 485 1.8 18 489 3.3 33 503 2 20 504 9.9 99 505 12.8 128 506 3.3 33 547 1.3 13 603 3.8 38 604 1.1 11 618 27.9 279 619 16.2 162 620 4.5 45 661 5.4 54 662 1.5 15 //