MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002699
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002699
RECORD_TITLE: STIGMAST-5-EN-3BETA-OL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAYASHI A, DEPT. OF CHEMISTRY, FAC. OF SCI. AND TECHNOLOGY, KINKI UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: STIGMAST-5-EN-3BETA-OL
CH$NAME: BETA-SITOSTEROL
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: 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: splash10-0002-2931000000-0d63e91b728deb1446a4
PK$NUM_PEAK: 236
PK$PEAK: m/z int. rel.int.
41 1.2 12
43 5.2 52
58 1.3 13
65 1.9 19
66 1.4 14
67 2.2 22
68 4.6 46
69 31.2 312
70 2.8 28
71 3.02 30
72 0.19 2
80 6.8 68
81 70.5 705
82 9.6 96
83 2.69 27
84 4.8 48
85 36.5 365
86 0.29 3
93 53.7 537
94 18.9 189
95 82.1 821
96 1.02 10
97 32.2 322
98 16.1 161
99 0.86 9
105 64.6 646
106 25.8 258
107 99.99 999
108 3.94 39
109 58.4 584
110 10.8 108
111 31.1 311
112 0.34 3
113 2.9 29
117 20.2 202
118 15.2 152
119 53.2 532
120 4.88 49
121 68.5 685
122 23.9 239
123 41 410
124 2.1 21
125 20.9 209
126 2.3 23
127 3.1 31
128 0.59 6
129 11.8 118
130 7.8 78
131 40.2 402
132 1.5 15
133 60.5 605
134 26.7 267
135 63.7 637
136 2.15 22
137 21.1 211
138 9.3 93
139 7.4 74
140 0.13 1
141 5.9 59
142 5.9 59
143 30.9 309
144 1.51 15
145 97.3 973
146 27.1 271
147 77.7 777
148 2.6 26
149 42.4 424
150 8.2 82
151 13.5 135
152 0.33 3
153 2.8 28
154 1.8 18
155 5 50
156 0.29 3
157 22.2 222
158 28.5 285
159 68.1 681
160 4.71 47
161 71.6 716
162 19.9 199
163 56.7 567
164 1.05 11
165 26.5 265
166 8.3 83
167 2.6 26
168 0.11 1
169 3.6 36
170 2.1 21
171 21.5 215
172 1 10
173 38.5 385
174 15.7 157
175 23 230
176 1.11 11
177 22.6 226
178 21.9 219
179 9.4 94
180 2 20
181 1.3 13
185 21.2 212
186 10.6 106
187 24 240
188 0.81 8
189 13.8 138
190 7.8 78
191 20.8 208
192 0.57 6
193 4.3 43
194 1.3 13
195 1 10
196 0.14 1
197 5.4 54
198 3.6 36
199 27.6 276
200 1.05 11
201 22.9 229
202 7.2 72
203 9.2 92
204 0.35 4
205 12.4 124
206 4.3 43
207 0.27 3
209 1.1 11
213 78.1 781
214 23.5 235
215 53.7 537
216 1.92 19
217 22.5 225
218 5 50
219 10.7 107
220 0.35 4
221 7 70
222 0.2 2
225 1.8 18
226 1.5 15
227 13.7 137
228 2.02 20
229 23 230
230 9.8 98
231 47.1 471
232 1.38 14
233 40.4 404
234 24.5 245
235 8.1 81
236 0.21 2
237 1 10
238 1.6 16
239 3 30
240 0.16 2
241 10.4 104
242 3.6 36
243 2.9 29
244 0.19 2
245 5.4 54
246 9.3 93
247 9 90
248 0.88 9
249 2.2 22
253 2.7 27
254 2.7 27
255 65.3 653
256 1.48 15
257 10 100
258 2.5 25
259 4 40
260 0.27 3
261 3.6 36
262 1.3 13
272 3.4 34
273 35 350
274 11.7 117
275 2.86 29
276 8.1 81
277 0.15 2
281 1.1 11
285 3 30
286 1.4 14
287 4.5 45
288 1.01 10
289 7.5 75
290 7.2 72
291 0.2 2
300 1.3 13
301 4.6 46
302 15.5 155
303 6.96 70
304 16.2 162
305 2.4 24
314 2.1 21
318 1.2 12
330 14 140
331 0.26 3
341 5.5 55
342 6.7 67
343 3.4 34
344 0.34 3
345 0.13 1
353 2.7 27
354 11 110
355 9.3 93
356 0.36 4
357 6.6 66
358 2 20
360 2.9 29
361 0.1 1
366 1.7 17
367 1.7 17
368 4.8 48
369 0.38 4
371 3.1 31
372 0.14 1
380 2.1 21
381 61.9 619
382 19.6 196
383 1.01 10
384 3.6 36
386 1.7 17
387 1 10
388 0.1 1
394 4.4 44
395 3.5 35
396 86.1 861
397 2.87 29
398 9.6 96
399 44.3 443
400 13.4 134
401 1.13 11
402 3.3 33
410 2 20
412 0.37 4
413 2.4 24
414 66.5 665
415 21.2 212
416 1.33 13
417 3.7 37
418 0.6 6
//
