MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010842
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010842
RECORD_TITLE: (1S,2S,3E,7E,11E)-13-OXOCEMBRA-3,7,11,15-TETRAEN-17,2-OLIDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA
CH$NAME: (1S,2S,3E,7E,11E)-13-OXOCEMBRA-3,7,11,15-TETRAEN-17,2-OLIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H26O3
CH$EXACT_MASS: 314.18819
CH$SMILES: CC(C2)=C([H])CCC(C)=C([H])C([H])(O1)C([H])(CC(=O)C(C)=C([H])C2)C(=C)C(=O)1
CH$IUPAC: InChI=1S/C20H26O3/c1-13-7-5-9-14(2)11-19-17(16(4)20(22)23-19)12-18(21)15(3)10-6-8-13/h7,10-11,17,19H,4-6,8-9,12H2,1-3H3/b13-7+,14-11+,15-10+/t17-,19-/m0/s1
CH$LINK: INCHIKEY
ROQQHOAGXJBFJT-FYGDRCKBSA-N
AC$INSTRUMENT: HITACHI RMU-6L
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: splash10-06rx-9810000000-73c7249d6d55e1fe27bf
PK$NUM_PEAK: 246
PK$PEAK: m/z int. rel.int.
40 10.4 104
41 86.4 864
42 9.7 97
43 7.95 80
44 66.2 662
45 22.7 227
46 11.7 117
47 0.13 1
50 2.6 26
51 9.1 91
52 6.5 65
53 7.05 71
54 48.1 481
55 79.5 795
56 10.7 107
57 3.25 33
58 3.6 36
59 4.9 49
60 21.8 218
61 0.84 8
62 1.3 13
63 2.9 29
64 1.6 16
65 1.76 18
66 5.5 55
67 46.1 461
68 16.8 168
69 3.51 35
70 9.7 97
71 16.9 169
72 3.9 39
73 1.88 19
74 4.5 45
75 1.9 19
76 1.3 13
77 2.99 30
78 8.4 84
79 51.3 513
80 12.3 123
81 4.94 49
82 63.6 636
83 37.7 377
84 11.4 114
85 0.94 9
86 2.6 26
87 5.6 56
88 1.6 16
89 0.19 2
90 1.3 13
91 42.2 422
92 9.7 97
93 4.87 49
94 14.9 149
95 33.8 338
96 12.3 123
97 2.53 25
98 8.4 84
99 5.8 58
100 2.3 23
101 0.45 5
102 1.9 19
103 5.5 55
104 3.2 32
105 3.73 37
106 12 120
107 34.7 347
108 15.3 153
109 4.12 41
110 10.1 101
111 9.7 97
112 3.9 39
113 0.36 4
114 1.9 19
115 7.8 78
116 4.2 42
117 0.84 8
118 5.2 52
119 24 240
120 11.7 117
121 4.22 42
122 21.8 218
123 13 130
124 6.4 64
125 0.52 5
126 2.6 26
127 4.6 46
128 3.2 32
129 1.1 11
130 3.2 32
131 11 110
132 4.5 45
133 2.08 21
134 44.2 442
135 36 360
136 13.6 136
137 1.23 12
138 11 110
139 4.5 45
140 1.9 19
141 0.32 3
142 2.6 26
143 6.2 62
144 3.6 36
145 1.23 12
146 9.1 91
147 27.3 273
148 12.3 123
149 2.66 27
150 10.7 107
151 13.6 136
152 5.2 52
153 0.32 3
154 1.3 13
155 2.6 26
156 2.3 23
157 0.84 8
158 4.2 42
159 11.4 114
160 8.8 88
161 1.3 13
162 99.99 999
163 46.1 461
164 29.2 292
165 0.84 8
166 3.2 32
167 5.8 58
168 1.9 19
169 0.39 4
170 3.9 39
171 8.1 81
172 3.2 32
173 0.84 8
174 5.2 52
175 10.1 101
176 5.8 58
177 0.78 8
178 5.5 55
179 3.2 32
180 2.3 23
181 0.26 3
182 1.9 19
183 3.2 32
184 1.9 19
185 0.78 8
186 4.2 42
187 9.1 91
188 5.8 58
189 0.78 8
190 4.5 45
191 4.5 45
192 4.5 45
193 0.36 4
194 1.9 19
195 2.3 23
196 2.6 26
197 0.32 3
198 2.6 26
199 6.8 68
200 4.5 45
201 0.58 6
202 3.9 39
203 7.8 78
204 4.5 45
205 0.68 7
206 5.8 58
207 3.6 36
208 3.6 36
209 0.26 3
210 1.3 13
211 2.9 29
212 3.2 32
213 0.58 6
214 3.2 32
215 6.8 68
216 4.5 45
217 0.78 8
218 5.8 58
219 2.9 29
220 2.6 26
221 0.19 2
222 1.9 19
223 1.9 19
224 1.3 13
225 0.32 3
226 1.9 19
227 3.9 39
228 3.9 39
229 0.42 4
230 3.2 32
231 5.8 58
232 2.6 26
233 0.29 3
234 1.3 13
235 1.6 16
236 1.6 16
237 0.13 1
238 1 10
239 2.3 23
240 1.9 19
241 0.39 4
242 2.6 26
243 3.6 36
245 2.6 26
246 0.65 7
247 2.3 23
248 1 10
249 1 10
250 0.1 1
251 1.9 19
252 1.3 13
253 3.9 39
254 0.26 3
255 1.9 19
256 7.8 78
257 3.6 36
258 0.19 2
259 1.9 19
260 1.3 13
261 1 10
266 0.1 1
267 1.9 19
268 3.6 36
269 3.2 32
270 0.26 3
271 5.5 55
272 2.3 23
273 1.3 13
278 0.13 1
279 1.3 13
280 1 10
281 1 10
282 0.39 4
283 1.6 16
284 1.3 13
285 2.9 29
286 1 10
287 2.6 26
288 1 10
296 5.8 58
297 0.23 2
298 1 10
299 3.9 39
300 1.3 13
314 1.27 13
315 3.9 39
316 1.3 13
//
system version 2.2.6-SNAPSHOT
