MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009550
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009550
RECORD_TITLE: DESMOSTEROL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA
CH$NAME: DESMOSTEROL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C27H44O
CH$EXACT_MASS: 384.33922
CH$SMILES: C(C2([H])3)([H])(C(C)(C4)C(CC(C4)([H])O)=CC3)CCC(C2([H])1)(C)C([H])(CC1)C(CCC=C(C)C)([H])C
CH$IUPAC: InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
CH$LINK: CAS
313-04-2
CH$LINK: INCHIKEY
AVSXSVCZWQODGV-DPAQBDIFSA-N
CH$LINK: COMPTOX
DTXSID10878676
AC$INSTRUMENT: HITACHI M-80
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: splash10-00xr-6973000000-9b8478114c7fec1504f2
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
18 2.86 29
27 1.97 20
28 19.65 197
29 3.48 35
32 4.58 46
39 3.21 32
41 19.12 191
42 1.98 20
43 7.31 73
53 3.22 32
55 19.78 198
56 7.23 72
57 7.17 72
65 1.18 12
67 10.68 107
68 3.55 36
69 50.06 501
70 5.52 55
71 2.24 22
77 3.13 31
78 1.19 12
79 9.8 98
80 2.19 22
81 19.52 195
82 9.96 100
83 9.37 94
84 1.62 16
85 1.05 11
91 10.52 105
92 3.18 32
93 12.83 128
94 5.2 52
95 22.48 225
96 4.19 42
97 4.65 47
105 14.71 147
106 4.65 47
107 20.15 202
108 5.44 54
109 15.42 154
111 4.32 43
115 1.4 14
117 4.83 48
118 3.28 33
119 11.26 113
120 9.4 94
121 12.63 126
122 3.47 35
123 8.05 81
124 2.36 24
125 1.97 20
128 1.36 14
129 3.16 32
130 1.79 18
131 8.9 89
132 4.65 47
133 13.9 139
134 4.75 48
135 9.1 91
136 2.38 24
137 4.31 43
138 5.33 53
139 1 10
141 1.2 12
142 1.15 12
143 7.17 72
144 4.49 45
145 17.39 174
146 5.12 51
147 12.01 120
148 3.17 32
149 5.83 58
150 1.98 20
151 3.06 31
152 4.19 42
155 1.26 13
156 1.31 13
157 6.02 60
158 8.8 88
159 14.89 149
160 6.46 65
161 11.56 116
162 3.58 36
163 6.96 70
164 2.79 28
165 1.55 16
169 1.51 15
171 5.47 55
172 2.44 24
173 6.95 70
174 2.7 27
175 6.02 60
176 3.6 36
177 3.88 39
178 1.83 18
179 1.02 10
183 1.73 17
185 4.97 50
186 2.36 24
187 5 50
188 1.62 16
189 3.58 36
190 1.23 12
191 2.65 27
197 3.33 33
198 1.26 13
199 5.9 59
200 1.82 18
201 3.12 31
203 2.54 25
204 1 10
205 1.81 18
206 1.03 10
211 3.18 32
212 1.68 17
213 11.78 118
214 3.75 38
215 3.85 39
216 1.26 13
217 2.74 27
225 1.61 16
227 2.94 29
228 3.39 34
229 5.8 58
230 4.37 44
231 6.92 69
232 2.34 23
239 3.21 32
240 1.43 14
241 1.86 19
243 2.15 22
244 1.29 13
245 3.37 34
246 2.67 27
253 8.46 85
254 3.17 32
255 6.22 62
256 1.68 17
257 2.84 28
258 4.81 48
259 1.87 19
267 1.58 16
269 1.63 16
270 12.95 130
271 99.99 999
272 30.56 306
273 10.99 110
274 2.15 22
281 2.81 28
282 1.67 17
283 1.47 15
285 2.75 28
286 1.03 10
298 1.07 11
299 17.29 173
300 29.86 299
301 6.92 69
302 1.1 11
313 1.22 12
314 1.71 17
324 1.11 11
325 1.17 12
351 11.19 112
352 3.27 33
366 4.83 48
367 1.88 19
368 1.34 13
369 31.49 315
370 9.26 93
371 1.51 15
384 42.11 421
385 12.59 126
386 2.34 23
//
system version 2.2.6-SNAPSHOT