MassBank Record: JP001877



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

ACCESSION: JP001877
RECORD_TITLE: HEXAFLUOROISOPROPYL 3ALPHA,6ALPHA-BIS(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$NAME: HEXAFLUOROISOPROPYL 3ALPHA,6ALPHA-BIS(TRIFLUOROACETOXY)-5BETA-CHOLAN-24-OATE CH$NAME: HEXAFLUOROISOPROPYL 3,6-BIS(O-TRIFLUOROACETYL)HYODEOXYCHOLATE CH$COMPOUND_CLASS: N/A CH$FORMULA: C31H38F12O6 CH$EXACT_MASS: 734.24768 CH$SMILES: C(CC(OC(C(F)(F)F)C(F)(F)F)=O)C(C(C4)(C(C3(C4)[H])(C)CCC(C3([H])1)(C(C)(C2)C(CC(C2)OC(C(F)(F)F)=O)([H])C(C1)OC(=O)C(F)(F)F)[H])[H])([H])C CH$IUPAC: InChI=1S/C31H38F12O6/c1-14(4-7-22(44)49-23(28(32,33)34)29(35,36)37)17-5-6-18-16-13-21(48-25(46)31(41,42)43)20-12-15(47-24(45)30(38,39)40)8-10-27(20,3)19(16)9-11-26(17,18)2/h14-21,23H,4-13H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21+,26-,27-/m1/s1
AC$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: splash10-014i-9622000000-c4367be928a5c3097a87 PK$NUM_PEAK: 168 PK$PEAK: m/z int. rel.int. 39 1.7 17 41 21.1 211 42 2.3 23 43 13.8 138 45 1.6 16 50 1.8 18 51 2.6 26 53 6.4 64 54 4.2 42 55 77.6 776 56 4.7 47 57 6.7 67 59 2.6 26 65 3.2 32 66 2.7 27 67 37.9 379 68 99.99 999 69 41.5 415 70 2.4 24 77 8.3 83 78 3.1 31 79 14.6 146 80 4.7 47 81 35.3 353 82 22.7 227 83 18.1 181 84 1.4 14 85 6 60 91 24.3 243 92 6.2 62 93 41.5 415 94 12.4 124 95 46.5 465 96 2.1 21 97 6.3 63 98 1.2 12 99 1.5 15 100 1.7 17 103 1.5 15 104 1.9 19 105 29.4 294 106 9.7 97 107 33 330 108 10.7 107 109 16.3 163 110 2.7 27 111 1.9 19 113 1.7 17 114 2 20 115 2.2 22 117 8.5 85 118 6.1 61 119 17.2 172 120 14.2 142 121 15.9 159 122 5.6 56 123 7.7 77 124 1.2 12 125 1.2 12 127 2.5 25 128 1.8 18 129 4.2 42 130 2.1 21 131 13.4 134 132 3.9 39 133 15.1 151 134 8.9 89 135 11.2 112 136 2.2 22 137 4.1 41 138 1 10 141 1.2 12 142 1.6 16 143 10.2 102 144 3.4 34 145 15.8 158 146 4 40 147 12.8 128 148 7.6 76 149 3.9 39 151 1.2 12 153 1 10 156 1.1 11 157 6.8 68 158 4.3 43 159 13.1 131 160 5.4 54 161 6.3 63 162 2.4 24 169 1.2 12 171 6.6 66 172 4.1 41 173 7.3 73 174 2.2 22 175 2.2 22 177 1.1 11 181 1.6 16 183 1.2 12 185 4.7 47 186 3.1 31 187 4.3 43 189 1.3 13 195 1.6 16 197 1.1 11 199 10.4 104 200 2.5 25 201 3.3 33 203 1.4 14 207 1 10 209 3.5 35 210 3.7 37 212 1.1 11 213 33.6 336 214 19.6 196 215 6.2 62 216 5.1 51 217 1.2 12 221 2 20 223 1.1 11 227 3.1 31 228 11.7 117 229 4.4 44 233 1.2 12 235 2.4 24 241 1.1 11 247 1.7 17 251 1.8 18 255 5.6 56 256 1.1 11 277 1.4 14 286 2.1 21 290 10.1 101 291 1.8 18 300 1.6 16 301 1 10 313 1.8 18 314 1.3 13 315 2.7 27 327 39 390 328 39.5 395 329 11.6 116 330 10.6 106 331 3 30 339 4.1 41 341 1.4 14 342 22.3 223 343 6.1 61 344 1.6 16 345 2.6 26 355 1.5 15 356 1.9 19 369 4.3 43 385 1.4 14 435 1.5 15 456 2.4 24 487 2.6 26 491 5.9 59 492 1.2 12 505 1.5 15 506 7.2 72 507 11.4 114 508 3.4 34 549 5.4 54 550 1.3 13 605 2.1 21 620 31.4 314 621 10 100 622 1.8 18 //