MassBank Record: JP001879



 HEXAFLUOROISOPROPYL 3ALPHA,6BETA-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: JP001879
RECORD_TITLE: HEXAFLUOROISOPROPYL 3ALPHA,6BETA-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$NAME: HEXAFLUOROISOPROPYL 3ALPHA,6BETA-BIS(TRIFLUOROACETOXY)-5BETA-CHOLAN-24-OATE CH$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$SPLASH: splash10-0694-9723000000-c02e57551e54c10ef40a PK$NUM_PEAK: 167 PK$PEAK: m/z int. rel.int. 39 4.4 44 41 27.9 279 42 3.5 35 43 18.5 185 45 2.2 22 50 2.6 26 51 3.2 32 53 9.2 92 54 4.5 45 55 99.99 999 56 6.9 69 57 7.9 79 59 4.3 43 63 1 10 65 5.1 51 66 3.6 36 67 48.2 482 68 69.4 694 69 44.5 445 70 3.1 31 71 2.2 22 77 10.7 107 78 3.7 37 79 18.1 181 80 6.1 61 81 42.4 424 82 14.5 145 83 22.1 221 84 1.5 15 85 6.8 68 89 1.2 12 91 31.6 316 92 10.5 105 93 50.1 501 94 14.1 141 95 59.9 599 96 2.8 28 97 7.9 79 98 1.1 11 99 1.5 15 100 1.1 11 103 1.7 17 104 2.3 23 105 38.3 383 106 13 130 107 36.4 364 108 13.1 131 109 19.6 196 110 3 30 111 3.6 36 113 2 20 114 2.4 24 115 2.6 26 116 1.2 12 117 10 100 118 7.2 72 119 28.9 289 120 16.7 167 121 20 200 122 7.2 72 123 11.2 112 124 1 10 125 1.1 11 127 3.1 31 128 2.3 23 129 5.6 56 130 2.5 25 131 16.4 164 132 5.2 52 133 19.5 195 134 58.4 584 135 18.5 185 136 3.3 33 137 7.2 72 141 2.6 26 142 1.5 15 143 15.9 159 144 5.2 52 145 24.1 241 146 5.7 57 147 16.5 165 148 9 90 149 6.3 63 151 1.9 19 153 1.4 14 155 1.2 12 156 1 10 157 9.7 97 158 5.9 59 159 17.2 172 160 7.4 74 161 8.9 89 162 2.3 23 163 2.1 21 169 1.5 15 170 1.1 11 171 7.8 78 172 5.1 51 173 10.3 103 174 4.2 42 175 2.8 28 181 1.9 19 183 1.7 17 185 6.3 63 186 4.8 48 187 6.2 62 188 1 10 195 1.8 18 197 1.6 16 199 12.9 129 200 3.8 38 201 4.1 41 209 5.3 53 210 4.7 47 211 1.6 16 212 1 10 213 41.6 416 214 20.5 205 215 8.9 89 216 6.2 62 217 1.2 12 221 2 20 223 1.1 11 227 3.3 33 228 25.2 252 229 8 80 233 1.1 11 235 2.8 28 241 1 10 247 1.3 13 251 1.6 16 255 4.9 49 277 1.5 15 290 17.1 171 291 2.5 25 313 2.4 24 314 1 10 315 3.2 32 327 47.1 471 328 68.6 686 329 22 220 330 17.4 174 331 4.6 46 339 3.7 37 341 1.2 12 342 50 500 343 12 120 344 2.3 23 345 3.9 39 355 1.7 17 356 1.9 19 369 4.1 41 385 1.4 14 435 1.6 16 453 1.7 17 487 3.1 31 491 7.2 72 492 1.9 19 506 7.6 76 507 15.1 151 508 3.9 39 549 6.6 66 550 1.7 17 605 2.5 25 620 46.6 466 621 15.5 155 622 2.2 22 //