MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001875
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001875
RECORD_TITLE: HEXAFLUOROISOPROPYL 3BETA-TRIFLUOROACETOXY-5ALPHA-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$NAME: HEXAFLUOROISOPROPYL 3BETA-TRIFLUOROACETOXY-5ALPHA-CHOLAN-24-OATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C29H39F9O4
CH$EXACT_MASS: 622.27046
CH$SMILES: C(C4([H])1)CC(C(CCC([H])(C4([H])3)C(C([H])2CC3)(CCC(C2)OC(=O)C(F)(F)F)C)(C)1)([H])C(CCC(=O)OC(C(F)(F)F)C(F)(F)F)([H])C
CH$IUPAC: InChI=1S/C29H39F9O4/c1-15(4-9-22(39)42-23(27(30,31)32)28(33,34)35)19-7-8-20-18-6-5-16-14-17(41-24(40)29(36,37)38)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-21,23H,4-14H2,1-3H3/t15-,16+,17+,18+,19-,20+,21+,25+,26-/m1/s1
CH$LINK: INCHIKEY
QSMCWSQCJINJEC-MIRCAXOXSA-N
AC$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: splash10-0aru-9724000000-9b122caa6a9c4034d812
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
39 2.1 21
40 1.4 14
41 19.9 199
42 3 30
43 13.3 133
44 2.6 26
45 2.4 24
47 1.8 18
49 1 10
50 1.5 15
51 3.4 34
53 7.3 73
54 4.2 42
55 65.7 657
56 5.2 52
57 6.9 69
59 4 40
64 1.7 17
65 3.3 33
66 2.3 23
67 45.6 456
68 35.3 353
69 29.6 296
70 2.3 23
71 1.8 18
73 1.9 19
75 1.8 18
76 1.4 14
77 9.1 91
78 4.5 45
79 23.4 234
80 11.1 111
81 50.7 507
82 16.6 166
83 17.6 176
84 1.3 13
85 8.7 87
89 1.1 11
91 22.8 228
92 6.6 66
93 45 450
94 18.8 188
95 55.1 551
96 6.6 66
97 8.5 85
99 1 10
101 1.8 18
103 1 10
104 1.3 13
105 19.8 198
106 14 140
107 53.1 531
108 27.6 276
109 30.1 301
110 4.5 45
111 4.3 43
113 1 10
115 4.1 41
117 3.8 38
118 2 20
119 14 140
120 8.5 85
121 28.7 287
122 17.7 177
123 33 330
124 4.3 43
125 1.2 12
128 2.7 27
129 2.3 23
131 4.4 44
132 2 20
133 13.3 133
134 5.1 51
135 18.6 186
136 5.3 53
137 6.7 67
138 1.6 16
139 1.3 13
141 2 20
145 5.4 54
146 2.7 27
147 30 300
148 9.5 95
149 16.6 166
150 2.3 23
151 2.3 23
155 1.9 19
157 1.1 11
159 2.2 22
160 5 50
161 11.7 117
162 4.9 49
163 5.6 56
173 3.9 39
174 2 20
175 4.3 43
176 1.7 17
177 1.4 14
181 1.3 13
187 3.3 33
188 3 30
189 2.5 25
191 1 10
195 1.5 15
201 7.3 73
202 1.8 18
203 2.5 25
207 3 30
208 1.7 17
209 4.1 41
210 3.2 32
211 1.7 17
215 21.8 218
216 16.5 165
217 24 240
218 3.7 37
219 1.2 12
221 1.7 17
229 2.1 21
230 14.5 145
231 3.5 35
233 1.1 11
235 2.1 21
237 1.6 16
238 1.5 15
257 2.8 28
261 10.6 106
262 7.3 73
263 1.3 13
274 1.6 16
277 1.2 12
281 1.5 15
287 1.1 11
288 3 30
290 1.1 11
293 1.7 17
301 3.4 34
302 8.5 85
303 2 20
315 14.8 148
316 3.9 39
329 99.99 999
330 61.4 614
331 12.8 128
332 1.2 12
344 38.8 388
345 11.6 116
346 3.1 31
399 1.3 13
400 3.7 37
401 4.7 47
413 2.1 21
437 8.8 88
438 2.4 24
454 1.5 15
455 2.5 25
493 6.3 63
494 1.2 12
508 4 40
509 3.9 39
607 5.4 54
608 1.3 13
622 27.8 278
623 9.2 92
//
system version 2.2.8-SNAPSHOT