MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002090
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002090
RECORD_TITLE: STIGMAST-5-EN-3BETA-OL; 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$NAME: STIGMAST-5-EN-3BETA-OL
CH$NAME: BETASITOSTEROL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C29H50O
CH$EXACT_MASS: 414.38617
CH$SMILES: C(C1)C([H])(O)CC(=C([H])4)C1(C([H])(C3([H])C4)CCC(C)(C23[H])C(CC2)([H])C(CCC([H])(CC)C(C)C)([H])C)C
CH$IUPAC: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
CH$LINK: INCHIKEY
KZJWDPNRJALLNS-VJSFXXLFSA-N
CH$LINK: COMPTOX
DTXSID5022481
AC$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: splash10-03di-5947700000-fe0573c7669e97c469f5
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
18 7.3 73
28 3.7 37
41 2.4 24
43 0.73 7
55 4.9 49
57 11 110
67 3.7 37
69 0.98 10
71 9.8 98
79 2.4 24
81 11 110
83 0.73 7
85 7.3 73
91 6.1 61
93 6.1 61
94 0.24 2
95 9.8 98
96 2.4 24
97 4.9 49
105 0.49 5
106 3.7 37
107 13.4 134
108 4.9 49
109 0.61 6
111 4.9 49
118 6.1 61
119 6.1 61
120 0.73 7
121 3.7 37
122 6.1 61
123 3.7 37
124 0.37 4
131 2.4 24
133 7.3 73
134 3.7 37
135 0.73 7
145 9.8 98
146 3.7 37
147 7.3 73
149 0.49 5
151 3.7 37
158 3.7 37
159 8.5 85
160 0.73 7
161 9.8 98
163 11 110
171 2.4 24
173 0.37 4
174 2.4 24
175 2.4 24
177 3.7 37
178 0.73 7
179 2.4 24
185 4.9 49
186 2.4 24
187 0.37 4
191 4.9 49
192 2.4 24
199 3.7 37
200 0.24 2
201 3.7 37
203 2.4 24
205 3.7 37
213 1.1 11
214 3.7 37
215 4.9 49
217 2.4 24
227 0.24 2
228 3.6 36
229 3.6 36
231 9.8 98
232 0.24 2
233 3.6 36
234 3.6 36
246 3.6 36
255 1.34 13
271 2.4 24
272 3.7 37
273 15.9 159
274 0.49 5
275 4.9 49
300 4.9 49
301 3.7 37
302 0.73 7
303 24.4 244
304 6.1 61
329 18.3 183
330 0.61 6
341 2.4 24
354 2.4 24
381 13.4 134
382 0.49 5
396 26.8 268
397 8.5 85
399 13.4 134
400 1.22 12
401 4.9 49
412 8.5 85
414 99.99 999
415 3.29 33
416 14.6 146
417 3.4 34
//