MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005753
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005753
RECORD_TITLE: SITOSTEROL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: SITOSTEROL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C29H50O
CH$EXACT_MASS: 414.38617
CH$SMILES: CC(C4([H])C(CCC([H])(CC)C(C)C)([H])C)(C([H])1CC4)CCC(C3(C)2)(C([H])(CC=C2CC([H])(O)CC3)1)[H]
CH$IUPAC: InChI=1S/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$LINK: CAS
83-46-5
CH$LINK: INCHIKEY
KZJWDPNRJALLNS-VJSFXXLFSA-N
CH$LINK: COMPTOX
DTXSID5022481
AC$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: splash10-0a4l-9822000000-2be95863c114e7cd2597
PK$NUM_PEAK: 215
PK$PEAK: m/z int. rel.int.
17 1.8 18
18 6.5 65
27 7.7 77
28 7.1 71
29 19.6 196
36 2.6 26
39 5.8 58
40 1.5 15
41 53.3 533
42 10.2 102
43 99.99 999
44 5.1 51
53 8.2 82
54 1.9 19
55 70.2 702
56 7.2 72
57 53.7 537
58 2.7 27
65 3.8 38
66 1.8 18
67 22.8 228
68 5.3 53
69 41.7 417
70 4 40
71 19.5 195
72 1.1 11
73 1.2 12
77 11.4 114
78 3.1 31
79 26 260
80 4.9 49
81 43.7 437
82 6.8 68
83 21.3 213
84 3 30
85 20.9 209
86 1.4 14
91 35.2 352
92 9.1 91
93 28 280
94 9.8 98
95 39.2 392
96 5.2 52
97 14.1 141
98 1.7 17
99 2.4 24
103 2.6 26
104 2.6 26
105 42.7 427
106 11.7 117
107 42.1 421
108 9.8 98
109 21 210
110 3.7 37
111 7.7 77
115 4.2 42
116 2.7 27
117 13.9 139
118 7.3 73
119 28.3 283
120 19.2 192
121 22.4 224
122 5.2 52
123 11 110
124 5.1 51
125 5.7 57
128 4.2 42
129 7.6 76
130 4.7 47
131 20.7 207
132 6.8 68
133 26.6 266
134 9.1 91
135 19.3 193
136 5.1 51
137 5.8 58
138 2.8 28
139 2.1 21
141 2.6 26
142 2.7 27
143 14.1 141
144 7.1 71
145 35.2 352
146 9.7 97
147 20.8 208
148 6 60
149 11.2 112
150 2.4 24
151 4.3 43
152 1.4 14
155 2.1 21
156 1.5 15
157 9.3 93
158 1.14 11
159 25.2 252
160 13.8 138
161 21.6 216
162 5.5 55
163 15.7 157
164 3.1 31
165 2.3 23
169 2.3 23
170 1.1 11
171 8.1 81
172 3.4 34
173 12.7 127
174 4.5 45
175 6.8 68
176 3.3 33
177 6 60
178 8 80
179 2.7 27
183 1.9 19
184 1.1 11
185 7.7 77
186 4 40
187 7.7 77
188 2.4 24
189 3.9 39
190 1.6 16
191 5.1 51
192 1.4 14
193 1.2 12
197 2.6 26
198 1.2 12
199 9.3 93
200 3.2 32
201 5.5 55
202 1.8 18
203 2.7 27
205 3.6 36
207 4.3 43
211 2.8 28
212 1.3 13
213 22.9 229
214 7.4 74
215 7.3 73
216 2 20
217 3.2 32
218 1.3 13
219 2.1 21
221 1.6 16
225 1.2 12
227 4.2 42
228 6.6 66
229 9.9 99
230 2.8 28
231 13.5 135
232 4.4 44
233 2.6 26
234 2 20
235 1.2 12
239 2.2 22
241 3.1 31
242 1.1 11
243 1.2 12
245 1.7 17
246 3.4 34
247 2.3 23
248 1.3 13
253 1.9 19
254 1.6 16
255 19.6 196
256 4.6 46
257 2.1 21
258 1.1 11
259 1.2 12
261 1.3 13
271 3.9 39
272 3 30
273 14.3 143
274 4 40
275 6.6 66
276 2.2 22
281 4.9 49
282 1.5 15
283 2.2 22
288 2 20
289 2.5 25
290 1.1 11
296 2.8 28
297 1.2 12
299 3.8 38
300 2.1 21
301 1.9 19
302 7.1 71
303 27.1 271
304 6.3 63
314 16.3 163
315 5.1 51
316 1.2 12
328 1.4 14
329 18.8 188
330 5.2 52
341 1.4 14
342 1.5 15
367 1.3 13
368 1.1 11
370 1.1 11
381 15.3 153
382 5.4 54
383 1.3 13
394 1.2 12
395 1.1 11
396 27.6 276
397 10.2 102
398 2.2 22
399 16.4 164
400 6 60
401 1.1 11
412 3.8 38
413 1.9 19
414 50 500
415 16.9 169
416 2.9 29
//