MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002860
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002860
RECORD_TITLE: STIGMASTEROL; 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$NAME: STIGMASTEROL
CH$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: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a59-9720000000-02211a4df6ec5c313295
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
29 8.12 81
41 32.68 327
43 38.7 387
53 3.08 31
55 99.99 999
57 20.58 206
67 23.89 239
68 2.75 28
69 51.77 518
70 4.61 46
71 13.54 135
77 5.94 59
79 23.39 234
80 3.27 33
81 58.73 587
82 12.16 122
83 72.24 722
84 6.66 67
85 7.04 70
91 22.11 221
92 4.15 42
93 27.5 275
94 7.47 75
95 32.47 325
96 7.99 80
97 42.33 423
98 2.87 29
105 25.71 257
106 4.17 42
107 30.29 303
108 5.17 52
109 20.12 201
110 6.51 65
111 4.28 43
117 6.54 65
118 2.35 24
119 19.23 192
120 8.49 85
121 17.86 179
122 4.51 45
123 23.31 233
124 5.57 56
125 2.27 23
129 4.12 41
131 11.17 112
132 2.97 30
133 27.55 276
134 5.13 51
135 15.42 154
137 11.57 116
139 8.99 90
143 6.58 66
144 2.55 26
145 25.66 257
146 5.29 53
147 21.48 215
148 2.91 29
149 9 90
151 12.34 123
157 6.97 70
158 6.21 62
159 28.22 282
160 6.42 64
161 14.53 145
162 2.87 29
163 11.36 114
166 3.6 36
171 4.04 40
173 9.79 98
174 2.15 22
175 7.56 76
176 3.05 31
177 5.5 55
178 2.1 21
185 5.56 56
187 6.24 62
189 3.43 34
191 2.44 24
199 7.46 75
201 3.35 34
203 2.72 27
211 3.25 33
213 15.48 155
214 3.62 36
215 7.68 77
217 4.51 45
227 3.74 37
228 2.67 27
229 6.83 68
230 2.37 24
231 6.01 60
239 2.58 26
241 3.82 38
245 2.34 23
253 4.62 46
254 2.28 23
255 36.71 367
256 8.14 81
257 3.05 31
258 6.01 60
267 3.13 31
270 4.71 47
271 24.41 244
272 11 110
273 10.91 109
281 3.2 32
282 2.46 25
283 4.68 47
285 3.9 39
299 4.75 48
300 15.96 160
301 6.18 62
314 5.02 50
351 11.49 115
352 5.58 56
369 11.67 117
370 2.11 21
379 2.93 29
394 3.63 36
397 3.36 34
412 27.72 277
413 9.01 90
414 3.59 36
//