ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-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$IUPAC: InChI=1S/C31H38F12O6/c1-14(4-7-22(44)49-23(28(32,33)34)29(35,36)37)17-5-6-18-16-13-21(48-25(46)31(41,42)43)20-12-15(47-24(45)30(38,39)40)8-10-27(20,3)19(16)9-11-26(17,18)2/h14-21,23H,4-13H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21+,26-,27-/m1/s1
CH$LINK: INCHIKEY KYEKUHZLTCKTMI-ZROIFKTNSA-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$SPLASH: splash10-014i-9622000000-c4367be928a5c3097a87
PK$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
//