MassBank Record: JP001874



 HEXAFLUOROISOPROPYL 3ALPHA,6ALPHA,7ALPHA-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: JP001874
RECORD_TITLE: HEXAFLUOROISOPROPYL 3ALPHA,6ALPHA,7ALPHA-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$NAME: HEXAFLUOROISOPROPYL 3ALPHA,6ALPHA,7ALPHA-TRIS(TRIFLUOROACETOXY)-5BETA-CHOLAN-24-OATE CH$NAME: HEXAFLUOROISOPROPYL 3,6,7-TRIS(O-TRIFLUOROACETYL)HYOCHOLATE 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: splash10-0aou-9732000000-5c6eb3468ff29ce94558 PK$NUM_PEAK: 173 PK$PEAK: m/z int. rel.int. 39 4.8 48 41 25 250 42 4 40 43 20.5 205 44 6.1 61 45 2.7 27 50 6.7 67 51 4.7 47 53 10.1 101 54 5.7 57 55 99.99 999 56 6.2 62 57 10.3 103 59 7.7 77 60 1.9 19 63 2.9 29 65 5.4 54 66 2.6 26 67 36.7 367 68 34.5 345 69 54.5 545 70 5.2 52 71 1.6 16 74 1.9 19 77 11.9 119 78 5.9 59 79 2.6 26 80 2.4 24 82 12.9 129 83 25.8 258 84 2.3 23 85 13.7 137 89 2.6 26 91 29.3 293 92 8 80 93 45.7 457 94 13.7 137 95 61.2 612 97 6.1 61 99 2.2 22 104 2 20 105 35.8 358 106 9.8 98 107 34.9 349 108 8.1 81 109 15 150 110 6.2 62 111 5 50 113 3.4 34 115 3.6 36 117 11.1 111 118 6.2 62 119 25.9 259 120 6.3 63 121 17.5 175 122 3.6 36 123 8.7 87 125 3.1 31 126 2.2 22 128 3.2 32 129 8.3 83 130 2.8 28 131 16.3 163 132 8.9 89 133 16 160 134 3.9 39 135 9.5 95 136 1.9 19 137 19.6 196 139 2.1 21 141 4 40 142 3.7 37 143 12.7 127 144 4.6 46 145 19.5 195 146 4.9 49 147 13.3 133 148 1.8 18 149 2.6 26 151 3.9 39 153 3.4 34 155 4.3 43 156 3.7 37 157 17.7 177 158 6.2 62 159 7.7 77 160 5 50 161 3.4 34 169 11.9 119 170 2.7 27 171 9.5 95 172 2.1 21 173 5.2 52 179 3.2 32 181 3.8 38 183 7.7 77 184 2.1 21 185 5.7 57 187 3 30 191 1.3 13 195 5 50 197 22.1 221 198 4.7 47 199 5.8 58 201 3.1 31 209 6.4 64 210 6 60 211 21.3 213 212 26.6 266 213 19.6 196 214 5.4 54 215 5.1 51 216 1.2 12 217 1.9 19 219 2.1 21 221 3.8 38 223 2.8 28 225 5 50 226 8 80 227 9 90 229 1 10 232 2 20 233 7 70 235 3.2 32 237 2.3 23 238 1.1 11 239 1.8 18 251 5.6 56 253 8.5 85 264 2.4 24 271 2.6 26 277 3.8 38 278 3.2 32 290 65.8 658 291 9.7 97 293 1.9 19 297 2.7 27 311 9.7 97 325 5.5 55 326 32.5 325 327 17.3 173 328 7.6 76 329 2.4 24 340 14.9 149 341 7.9 79 344 5.8 58 345 3 30 346 2.7 27 353 3.1 31 354 5 50 355 1 10 367 27.6 276 368 5.9 59 385 1.9 19 395 8.4 84 410 2 20 439 4.8 48 440 12.8 128 481 7.3 73 489 2.5 25 504 8.9 89 505 14.1 141 506 3 30 547 3.4 34 554 11.8 118 555 1.8 18 568 10.9 109 569 1.7 17 603 2.1 21 618 27.6 276 619 13.4 134 620 1.1 11 661 3 30 //