MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001878
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001878
RECORD_TITLE: HEXAFLUOROISOPROPYL 3ALPHA,6BETA,7BETA-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$NAME: HEXAFLUOROISOPROPYL 3ALPHA,6BETA,7BETA-TRIS(TRIFLUOROACETOXY)-5BETA-CHOLAN-24-OATE
CH$NAME: HEXAFLUOROISOPROPYL 3,6,7-TRIS(O-TRIFLUOROACETYL) BETA-MURICHOLATE
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-UDFIMFMKSA-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$SPLASH: splash10-05mo-9521000000-9e6ca167b5f3e6d3453f
PK$NUM_PEAK: 239
PK$PEAK: m/z int. rel.int.
38 1.4 14
39 15.4 154
40 7.7 77
41 35.8 358
42 3.8 38
43 19.9 199
44 13.8 138
45 6.9 69
47 9.4 94
49 1.1 11
50 3.4 34
51 6.4 64
53 8.5 85
54 4.9 49
55 99.99 999
56 7.7 77
57 12 120
59 16 160
60 1.2 12
63 1 10
64 1.2 12
65 7.6 76
66 3 30
67 38.8 388
68 41.8 418
69 52.7 527
70 4.8 48
71 2.4 24
73 7.1 71
75 2.2 22
76 1 10
77 20.6 206
78 15.8 158
79 30.4 304
80 8.5 85
81 66.8 668
82 21.9 219
83 27.2 272
84 2.2 22
85 12.2 122
89 1.3 13
91 24.6 246
92 6.3 63
93 38.7 387
94 14.2 142
95 54.2 542
96 10.1 101
97 8.1 81
98 1.7 17
99 2.4 24
103 2.1 21
104 2 20
105 26.5 265
106 6.5 65
107 30.6 306
108 10.3 103
109 18.1 181
110 5.3 53
111 3.2 32
112 1 10
113 2.7 27
115 2.9 29
116 1.4 14
117 10.4 104
118 5.3 53
119 17.7 177
120 4.6 46
121 12.5 125
122 3.2 32
123 7.5 75
124 1.6 16
125 2.3 23
126 2.5 25
127 1.6 16
128 3 30
129 7.3 73
130 2.7 27
131 12.8 128
132 5 50
133 14.1 141
134 3.4 34
135 9.2 92
136 1.7 17
137 21.7 217
138 5.6 56
139 2.7 27
141 4.1 41
142 2.7 27
143 10.8 108
144 3.7 37
145 15.5 155
146 5.1 51
147 9.7 97
148 1.9 19
149 4.5 45
151 2.5 25
153 2.3 23
154 1.3 13
155 6.8 68
156 2.6 26
157 14.7 147
158 4.7 47
159 18.8 188
160 4 40
161 3.8 38
163 1.4 14
165 1.3 13
167 1.5 15
168 1.1 11
169 6.4 64
170 2.1 21
171 8.1 81
172 2.4 24
173 4.5 45
174 1 10
175 1.8 18
177 1.2 12
179 1.1 11
181 2.7 27
183 5 50
184 2 20
185 6.4 64
186 1.4 14
187 2.8 28
189 1 10
191 1.3 13
195 3.3 33
196 1.2 12
197 7.1 71
198 2.6 26
199 6.1 61
200 1.7 17
201 2.4 24
202 1.1 11
203 1.7 17
205 1.1 11
207 10.1 101
208 2 20
209 6.4 64
210 6 60
211 11.4 114
212 10.2 102
213 18.3 183
214 4.9 49
215 14 140
216 2.2 22
217 3.2 32
219 3.5 35
221 3 30
223 1.9 19
225 3.5 35
226 5.8 58
227 6.9 69
228 1.4 14
229 1.7 17
231 1.5 15
232 4.7 47
233 4.5 45
235 4.6 46
237 8.8 88
238 1.4 14
239 3.6 36
240 1.2 12
241 1.1 11
243 1.2 12
246 1.7 17
247 2.2 22
249 1.1 11
251 5.1 51
252 1.1 11
253 10.9 109
254 2.5 25
255 1.1 11
257 1.9 19
264 3.4 34
271 3.1 31
273 1 10
276 1.5 15
277 3.9 39
278 1.8 18
281 2.6 26
283 1.9 19
285 1.6 16
290 35.8 358
291 6.8 68
292 1.2 12
293 2.5 25
297 2.3 23
304 2.1 21
311 9.8 98
312 2.1 21
313 2.5 25
314 1.2 12
315 1.6 16
318 1.5 15
325 6.8 68
326 16.5 165
327 18.9 189
328 7 70
329 2.4 24
331 1.8 18
337 1.2 12
339 1.5 15
340 9.9 99
341 6.9 69
342 1.5 15
343 1.4 14
344 2.9 29
345 2.2 22
346 2.1 21
353 2.6 26
354 4.2 42
355 2 20
367 20.6 206
368 4.6 46
385 1.5 15
395 7.5 75
396 2.2 22
410 1.9 19
439 8.9 89
440 46.4 464
441 10.5 105
442 1.1 11
454 3.2 32
481 5.8 58
485 1.8 18
489 3.3 33
503 2 20
504 9.9 99
505 12.8 128
506 3.3 33
547 1.3 13
603 3.8 38
604 1.1 11
618 27.9 279
619 16.2 162
620 4.5 45
661 5.4 54
662 1.5 15
//
