MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001874
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
//