MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001879
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
//