MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001873
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001873
RECORD_TITLE: HEXAFLUOROISOPROPYL 3BETA-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$NAME: HEXAFLUOROISOPROPYL 3BETA-TRIFLUOROACETOXY-5BETA-CHOLAN-24-OATE
CH$NAME: HEXAFLUOROISOPROPYL 3BETA-TRIFLUOROACETYL5BETA-CHOLANOATE
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-WSWXKWDLSA-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$SPLASH: splash10-0aos-9711000000-68c5da48287e1d585a33
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
39 3.4 34
41 27.3 273
42 4.1 41
43 18.5 185
44 1.6 16
45 4.2 42
47 1.8 18
50 2.5 25
51 3.7 37
53 11.1 111
54 5.8 58
55 99.99 999
56 6.7 67
57 8.6 86
59 2.8 28
64 1.8 18
65 5.3 53
66 3.9 39
67 65.9 659
68 53 530
69 43.7 437
70 3 30
73 2.3 23
77 13.4 134
78 8 80
79 21.3 213
80 11 110
81 38.5 385
82 33.8 338
83 21.6 216
85 6.2 62
91 31.4 314
92 7.1 71
93 66 660
94 24.9 249
95 75.5 755
96 4.7 47
97 11.5 115
105 29.8 298
106 25.5 255
107 68.1 681
108 37.7 377
109 44.5 445
110 8.8 88
111 5.2 52
115 3.9 39
117 6.8 68
119 19.1 191
120 10.9 109
121 39.2 392
122 27 270
123 25.4 254
124 3 30
128 3.9 39
131 6.1 61
133 19.3 193
134 6.8 68
135 24.4 244
136 9.8 98
137 13.4 134
138 1.9 19
139 1 10
141 2.5 25
145 8.7 87
147 27.2 272
148 13.3 133
149 54.4 544
150 6.9 69
151 2.8 28
159 2.6 26
160 5.5 55
161 15 150
162 7.4 74
163 7.1 71
173 3.1 31
175 4.4 44
187 2.3 23
189 2.3 23
201 5.2 52
203 2.8 28
207 2.4 24
209 6 60
210 2.3 23
211 3.2 32
215 11.4 114
216 12.3 123
217 20.4 204
218 3.3 33
230 7 70
237 2 20
257 3.2 32
261 2.6 26
262 6.3 63
263 7.5 75
315 7.7 77
329 73.4 734
330 41.5 415
331 6.7 67
341 3 30
344 21.3 213
345 5.7 57
346 1.9 19
401 1.9 19
437 2.5 25
493 5 50
508 6.6 66
509 3 30
607 2.8 28
622 14.4 144
623 1.8 18
//