ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-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
CH$LINK: INCHIKEY KYEKUHZLTCKTMI-DKMDMZSLSA-N

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
//