MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007251
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007251
RECORD_TITLE: CHOLESTAN-3,6-DIONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ENDO K, PHARMACEUTICAL INST., TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: CHOLESTAN-3,6-DIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C27H44O2
CH$EXACT_MASS: 400.33413
CH$SMILES: [H]C(C)(CCCC(C)C)C(C1(C)4)([H])CCC1(C(C([H])2CC4)([H])CC(=O)C(C3)C2(C)CCC3=O)[H]
CH$IUPAC: InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-18,20-24H,6-16H2,1-5H3/t18-,20+,21-,22+,23+,24?,26-,27-/m1/s1
CH$LINK: CAS
13492-22-3
CH$LINK: INCHIKEY
LNGLEOIUQBVRRY-JYQHCDCXSA-N
CH$LINK: COMPTOX
DTXSID50928821
AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0udi-3893300000-00d099b9e5ab64483ef5
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
40 1.4 14
41 2.9 29
42 2.9 29
43 1.01 10
55 10.1 101
56 7.2 72
57 11.6 116
58 0.43 4
67 5.8 58
68 8.7 87
69 15.9 159
70 0.43 4
71 8.7 87
79 4.3 43
81 18.8 188
82 0.29 3
83 8.7 87
84 4.3 43
85 2.9 29
91 0.29 3
92 1.4 14
93 11.6 116
94 7.2 72
95 1.59 16
96 5.8 58
97 7.2 72
101 2.9 29
105 0.29 3
106 1.4 14
107 24.6 246
108 13 130
109 2.03 20
110 4.3 43
111 8.7 87
112 2.9 29
113 0.29 3
119 8.7 87
120 4.3 43
121 14.5 145
122 1.74 17
123 18.8 188
124 47.8 478
125 8.7 87
126 0.29 3
131 5.8 58
133 13 130
134 5.8 58
135 1.88 19
136 13 130
137 23.2 232
138 7.2 72
139 0.29 3
140 2.9 29
141 2.9 29
143 4.3 43
145 0.43 4
146 2.9 29
147 14.5 145
148 7.2 72
149 1.45 15
150 5.8 58
151 5.8 58
152 4.3 43
159 0.58 6
160 4.3 43
161 10.1 101
162 2.9 29
163 1.3 13
164 5.8 58
165 2.9 29
171 2.9 29
173 0.87 9
174 5.8 58
175 10.1 101
176 4.3 43
177 0.87 9
178 4.3 43
180 2.9 29
182 2.9 29
183 0.58 6
185 5.8 58
187 10.1 101
188 4.3 43
189 0.72 7
190 2.9 29
191 8.7 87
192 4.3 43
193 0.43 4
197 2.9 29
198 2.9 29
199 2.9 29
200 0.29 3
201 4.3 43
202 1.4 14
203 4.3 43
204 0.43 4
205 2.9 29
206 4.3 43
211 4.3 43
212 0.29 3
213 7.2 72
215 5.8 58
217 11.6 116
218 0.43 4
219 5.8 58
220 2.9 29
226 2.9 29
227 0.43 4
229 26.1 261
230 5.8 58
231 29 290
232 0.58 6
233 5.8 58
238 2.9 29
242 5.8 58
243 0.58 6
244 65.2 652
245 37.7 377
246 20.3 203
247 0.58 6
251 2.9 29
252 2.9 29
254 2.9 29
256 0.43 4
257 1.4 14
258 11.6 116
259 18.8 188
260 2.17 22
261 8.7 87
262 4.3 43
263 2.9 29
264 0.29 3
269 7.2 72
270 2.9 29
271 7.2 72
272 0.43 4
273 4.3 43
274 2.9 29
275 2.9 29
276 0.14 1
277 1.4 14
285 7.2 72
286 8.7 87
287 3.77 38
288 8.7 87
289 2.9 29
290 4.3 43
291 0.29 3
297 2.9 29
298 2.9 29
299 8.7 87
300 0.29 3
301 1.4 14
302 1.4 14
303 2.9 29
304 0.29 3
311 2.9 29
313 1.4 14
314 4.3 43
315 0.29 3
316 2.9 29
318 2.9 29
325 4.3 43
327 0.87 9
329 4.3 43
330 2.9 29
331 2.9 29
341 0.43 4
342 20.3 203
343 7.2 72
356 2.9 29
366 0.43 4
367 4.3 43
369 5.8 58
371 10.1 101
372 0.43 4
382 5.8 58
383 2.9 29
384 37.7 377
385 2.75 28
386 10.1 101
387 2.9 29
398 4.3 43
399 0.43 4
400 99.99 999
401 36.2 362
402 7.2 72
//