MassBank Record: JP001875



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

ACCESSION: JP001875
RECORD_TITLE: HEXAFLUOROISOPROPYL 3BETA-TRIFLUOROACETOXY-5ALPHA-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$NAME: HEXAFLUOROISOPROPYL 3BETA-TRIFLUOROACETOXY-5ALPHA-CHOLAN-24-OATE CH$COMPOUND_CLASS: N/A CH$FORMULA: C29H39F9O4 CH$EXACT_MASS: 622.27046 CH$SMILES: C(C4([H])1)CC(C(CCC([H])(C4([H])3)C(C([H])2CC3)(CCC(C2)OC(=O)C(F)(F)F)C)(C)1)([H])C(CCC(=O)OC(C(F)(F)F)C(F)(F)F)([H])C CH$IUPAC: InChI=1S/C29H39F9O4/c1-15(4-9-22(39)42-23(27(30,31)32)28(33,34)35)19-7-8-20-18-6-5-16-14-17(41-24(40)29(36,37)38)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-21,23H,4-14H2,1-3H3/t15-,16+,17+,18+,19-,20+,21+,25+,26-/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$SPLASH: splash10-0aru-9724000000-9b122caa6a9c4034d812 PK$NUM_PEAK: 164 PK$PEAK: m/z int. rel.int. 39 2.1 21 40 1.4 14 41 19.9 199 42 3 30 43 13.3 133 44 2.6 26 45 2.4 24 47 1.8 18 49 1 10 50 1.5 15 51 3.4 34 53 7.3 73 54 4.2 42 55 65.7 657 56 5.2 52 57 6.9 69 59 4 40 64 1.7 17 65 3.3 33 66 2.3 23 67 45.6 456 68 35.3 353 69 29.6 296 70 2.3 23 71 1.8 18 73 1.9 19 75 1.8 18 76 1.4 14 77 9.1 91 78 4.5 45 79 23.4 234 80 11.1 111 81 50.7 507 82 16.6 166 83 17.6 176 84 1.3 13 85 8.7 87 89 1.1 11 91 22.8 228 92 6.6 66 93 45 450 94 18.8 188 95 55.1 551 96 6.6 66 97 8.5 85 99 1 10 101 1.8 18 103 1 10 104 1.3 13 105 19.8 198 106 14 140 107 53.1 531 108 27.6 276 109 30.1 301 110 4.5 45 111 4.3 43 113 1 10 115 4.1 41 117 3.8 38 118 2 20 119 14 140 120 8.5 85 121 28.7 287 122 17.7 177 123 33 330 124 4.3 43 125 1.2 12 128 2.7 27 129 2.3 23 131 4.4 44 132 2 20 133 13.3 133 134 5.1 51 135 18.6 186 136 5.3 53 137 6.7 67 138 1.6 16 139 1.3 13 141 2 20 145 5.4 54 146 2.7 27 147 30 300 148 9.5 95 149 16.6 166 150 2.3 23 151 2.3 23 155 1.9 19 157 1.1 11 159 2.2 22 160 5 50 161 11.7 117 162 4.9 49 163 5.6 56 173 3.9 39 174 2 20 175 4.3 43 176 1.7 17 177 1.4 14 181 1.3 13 187 3.3 33 188 3 30 189 2.5 25 191 1 10 195 1.5 15 201 7.3 73 202 1.8 18 203 2.5 25 207 3 30 208 1.7 17 209 4.1 41 210 3.2 32 211 1.7 17 215 21.8 218 216 16.5 165 217 24 240 218 3.7 37 219 1.2 12 221 1.7 17 229 2.1 21 230 14.5 145 231 3.5 35 233 1.1 11 235 2.1 21 237 1.6 16 238 1.5 15 257 2.8 28 261 10.6 106 262 7.3 73 263 1.3 13 274 1.6 16 277 1.2 12 281 1.5 15 287 1.1 11 288 3 30 290 1.1 11 293 1.7 17 301 3.4 34 302 8.5 85 303 2 20 315 14.8 148 316 3.9 39 329 99.99 999 330 61.4 614 331 12.8 128 332 1.2 12 344 38.8 388 345 11.6 116 346 3.1 31 399 1.3 13 400 3.7 37 401 4.7 47 413 2.1 21 437 8.8 88 438 2.4 24 454 1.5 15 455 2.5 25 493 6.3 63 494 1.2 12 508 4 40 509 3.9 39 607 5.4 54 608 1.3 13 622 27.8 278 623 9.2 92 //