MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002749
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002749
RECORD_TITLE: STIGMASTEROL; 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$NAME: STIGMASTEROL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C29H48O
CH$EXACT_MASS: 412.37052
CH$SMILES: CC(C4([H])C(C=CC([H])(CC)C(C)C)([H])C)(C([H])1CC4)CCC(C3(C)2)(C([H])(CC=C2CC([H])(O)CC3)1)[H]
CH$IUPAC: InChI=1S/C29H48O/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/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
CH$LINK: INCHIKEY
HCXVJBMSMIARIN-PHZDYDNGSA-N
AC$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: splash10-0a4i-3941000000-4b20188a87c1dadeae49
PK$NUM_PEAK: 225
PK$PEAK: m/z int. rel.int.
43 1.6 16
53 1.3 13
55 20.9 209
56 1.2 12
57 4.6 46
65 1.5 15
67 15.2 152
68 0.26 3
69 33.2 332
70 2.8 28
71 7.5 75
77 0.8 8
78 2.3 23
79 21.2 212
80 3.7 37
81 5.5 55
82 9.2 92
83 73.2 732
84 8 80
85 0.56 6
91 27.2 272
92 5.9 59
93 33.5 335
94 0.78 8
95 44.4 444
96 10.1 101
97 48.7 487
98 0.52 5
103 2.5 25
104 2.1 21
105 39.8 398
106 0.91 9
107 42.8 428
108 8 80
109 36.5 365
110 1.09 11
111 8.7 87
112 1.1 11
115 4.5 45
116 0.25 3
117 14.1 141
118 6.4 64
119 29.8 298
120 1.42 14
121 32.9 329
122 9.1 91
123 36 360
124 0.87 9
125 3.9 39
127 1.6 16
128 4.6 46
129 0.88 9
130 4.6 46
131 25 250
132 8.2 82
133 6.19 62
134 11.7 117
135 29 290
136 5.3 53
137 1.95 20
138 5.2 52
139 16.1 161
140 2.5 25
141 0.54 5
142 4.5 45
143 19.5 195
144 8.2 82
145 5.94 59
146 16.6 166
147 48.2 482
148 9.1 91
149 1.95 20
150 2.6 26
151 20.7 207
152 3.5 35
153 0.12 1
155 6.4 64
156 3.4 34
157 21.7 217
158 1.43 14
159 69.5 695
160 15.1 151
161 33 330
162 0.74 7
163 20.6 206
164 4.4 44
165 5.6 56
166 0.6 6
167 1.5 15
168 1.1 11
169 4.2 42
170 0.21 2
171 12.3 123
172 5 50
173 22.6 226
174 0.74 7
175 18.3 183
176 6.4 64
177 10 100
178 0.37 4
179 1.8 18
180 1.7 17
181 1.6 16
182 0.1 1
183 4.5 45
184 2.1 21
185 13 130
186 0.52 5
187 14.8 148
188 3.7 37
189 12.8 128
190 0.29 3
191 5.7 57
192 1.3 13
195 1.3 13
196 0.12 1
197 6.9 69
198 2.8 28
199 18.5 185
200 0.56 6
201 10.4 104
202 3 30
203 6.2 62
204 1.5 15
205 3.7 37
206 1 10
209 1 10
211 0.97 10
212 5.1 51
213 35.4 354
214 8.8 88
215 1.59 16
216 3.9 39
217 8.8 88
218 2 20
219 0.29 3
223 1 10
225 5 50
226 2.8 28
227 1.06 11
228 11.1 111
229 14.9 149
230 5.2 52
231 1.12 11
232 3.4 34
233 2.4 24
237 1.7 17
238 0.18 2
239 8.5 85
240 4.6 46
241 10 100
242 0.32 3
243 6.1 61
244 2.5 25
245 5.7 57
246 0.38 4
247 1.3 13
251 1.8 18
252 1.6 16
253 1.84 18
254 9.3 93
255 99.99 999
256 22.7 227
257 0.82 8
258 8.3 83
259 3.8 38
267 9.9 99
268 0.29 3
269 6.2 62
270 8.9 89
271 37.4 374
272 2.07 21
273 16.1 161
274 3.6 36
281 8.9 89
282 0.94 9
283 12.9 129
284 3 30
285 8 80
286 0.35 4
287 1.7 17
295 4.4 44
296 3 30
297 0.22 2
298 1.9 19
299 8.5 85
300 21 210
301 0.97 10
302 2.3 23
309 4.7 47
310 1.8 18
311 0.13 1
313 2.3 23
314 6.6 66
327 2.8 28
328 0.13 1
334 1.2 12
340 1.2 12
349 1 10
351 3.44 34
352 10.4 104
353 2.8 28
365 2.6 26
366 0.15 2
367 2.1 21
368 1 10
369 16.5 165
370 0.51 5
371 1 10
377 1.1 11
379 11.3 113
380 0.4 4
381 1.2 12
383 1.4 14
392 3.3 33
394 3.22 32
395 10.9 109
396 2.3 23
397 5.3 53
398 0.17 2
410 1.8 18
411 1.2 12
412 35.6 356
413 1.18 12
414 2.2 22
//