ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001874
RECORD_TITLE: HEXAFLUOROISOPROPYL 3ALPHA,6ALPHA,7ALPHA-TRIS(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$NAME: HEXAFLUOROISOPROPYL 3ALPHA,6ALPHA,7ALPHA-TRIS(TRIFLUOROACETOXY)-5BETA-CHOLAN-24-OATE
CH$NAME: HEXAFLUOROISOPROPYL 3,6,7-TRIS(O-TRIFLUOROACETYL)HYOCHOLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₃H₃₇F₁₅O₈
CH$EXACT_MASS: 846.22489
CH$SMILES: C(C(OC(C(F)(F)F)=O)3)(C(C(C(C4)(C3(CC(C4)OC(C(F)(F)F)=O)[H])C)2[H])(C(C1)(C(C)(CC2)C([H])(C1)C(CCC(=O)OC(C(F)(F)F)C(F)(F)F)([H])C)[H])[H])OC(C(F)(F)F)=O
CH$IUPAC: InChI=1S/C33H37F15O8/c1-13(4-7-19(49)54-23(29(34,35)36)30(37,38)39)15-5-6-16-20-17(9-11-27(15,16)2)28(3)10-8-14(53-24(50)31(40,41)42)12-18(28)21(55-25(51)32(43,44)45)22(20)56-26(52)33(46,47)48/h13-18,20-23H,4-12H2,1-3H3/t13-,14-,15-,16+,17+,18+,20+,21-,22+,27-,28-/m1/s1
CH$LINK: INCHIKEY ZMQPGXCUJGKHOP-VEOIIIRKSA-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$SPLASH: splash10-0aou-9732000000-5c6eb3468ff29ce94558
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
  39 4.8 48
  41 25 250
  42 4 40
  43 20.5 205
  44 6.1 61
  45 2.7 27
  50 6.7 67
  51 4.7 47
  53 10.1 101
  54 5.7 57
  55 99.99 999
  56 6.2 62
  57 10.3 103
  59 7.7 77
  60 1.9 19
  63 2.9 29
  65 5.4 54
  66 2.6 26
  67 36.7 367
  68 34.5 345
  69 54.5 545
  70 5.2 52
  71 1.6 16
  74 1.9 19
  77 11.9 119
  78 5.9 59
  79 2.6 26
  80 2.4 24
  82 12.9 129
  83 25.8 258
  84 2.3 23
  85 13.7 137
  89 2.6 26
  91 29.3 293
  92 8 80
  93 45.7 457
  94 13.7 137
  95 61.2 612
  97 6.1 61
  99 2.2 22
  104 2 20
  105 35.8 358
  106 9.8 98
  107 34.9 349
  108 8.1 81
  109 15 150
  110 6.2 62
  111 5 50
  113 3.4 34
  115 3.6 36
  117 11.1 111
  118 6.2 62
  119 25.9 259
  120 6.3 63
  121 17.5 175
  122 3.6 36
  123 8.7 87
  125 3.1 31
  126 2.2 22
  128 3.2 32
  129 8.3 83
  130 2.8 28
  131 16.3 163
  132 8.9 89
  133 16 160
  134 3.9 39
  135 9.5 95
  136 1.9 19
  137 19.6 196
  139 2.1 21
  141 4 40
  142 3.7 37
  143 12.7 127
  144 4.6 46
  145 19.5 195
  146 4.9 49
  147 13.3 133
  148 1.8 18
  149 2.6 26
  151 3.9 39
  153 3.4 34
  155 4.3 43
  156 3.7 37
  157 17.7 177
  158 6.2 62
  159 7.7 77
  160 5 50
  161 3.4 34
  169 11.9 119
  170 2.7 27
  171 9.5 95
  172 2.1 21
  173 5.2 52
  179 3.2 32
  181 3.8 38
  183 7.7 77
  184 2.1 21
  185 5.7 57
  187 3 30
  191 1.3 13
  195 5 50
  197 22.1 221
  198 4.7 47
  199 5.8 58
  201 3.1 31
  209 6.4 64
  210 6 60
  211 21.3 213
  212 26.6 266
  213 19.6 196
  214 5.4 54
  215 5.1 51
  216 1.2 12
  217 1.9 19
  219 2.1 21
  221 3.8 38
  223 2.8 28
  225 5 50
  226 8 80
  227 9 90
  229 1 10
  232 2 20
  233 7 70
  235 3.2 32
  237 2.3 23
  238 1.1 11
  239 1.8 18
  251 5.6 56
  253 8.5 85
  264 2.4 24
  271 2.6 26
  277 3.8 38
  278 3.2 32
  290 65.8 658
  291 9.7 97
  293 1.9 19
  297 2.7 27
  311 9.7 97
  325 5.5 55
  326 32.5 325
  327 17.3 173
  328 7.6 76
  329 2.4 24
  340 14.9 149
  341 7.9 79
  344 5.8 58
  345 3 30
  346 2.7 27
  353 3.1 31
  354 5 50
  355 1 10
  367 27.6 276
  368 5.9 59
  385 1.9 19
  395 8.4 84
  410 2 20
  439 4.8 48
  440 12.8 128
  481 7.3 73
  489 2.5 25
  504 8.9 89
  505 14.1 141
  506 3 30
  547 3.4 34
  554 11.8 118
  555 1.8 18
  568 10.9 109
  569 1.7 17
  603 2.1 21
  618 27.6 276
  619 13.4 134
  620 1.1 11
  661 3 30
//