MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010646
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010646
RECORD_TITLE: (1S,2S,3E,7E,11E)-2,17-DIACETOXYCEMBRA-3,7,11,15-TETRAENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: EGUCHI S, FAC. OF SCIENCE, HIROSHIMA UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: (1S,2S,3E,7E,11E)-2,17-DIACETOXYCEMBRA-3,7,11,15-TETRAENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H36O4
CH$EXACT_MASS: 388.26136
CH$SMILES: CC(=O)OCC(=C)C([H])(C1)C([H])(OC(C)=O)C([H])=C(C)CCC([H])=C(C)CCC([H])=C(C)C1
CH$IUPAC: InChI=1S/C24H36O4/c1-17-9-7-11-18(2)13-14-23(20(4)16-27-21(5)25)24(28-22(6)26)15-19(3)12-8-10-17/h10-11,15,23-24H,4,7-9,12-14,16H2,1-3,5-6H3/b17-10+,18-11+,19-15+/t23-,24-/m0/s1
CH$LINK: INCHIKEY
YBPOQSGQBJVMKO-QWTXQITRSA-N
AC$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: splash10-0006-9610000000-3e81f5677e08974f7948
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
41 26.8 268
42 3.1 31
43 99.99 999
44 0.24 2
45 5.5 55
53 12.5 125
54 1.6 16
55 2.36 24
56 3.2 32
57 3.2 32
60 2.4 24
65 0.47 5
66 2.4 24
67 17.3 173
68 16.9 169
69 0.87 9
70 1.6 16
71 2.4 24
77 9.4 94
78 0.31 3
79 18.9 189
80 4.7 47
81 28.3 283
82 0.47 5
83 5.5 55
84 18.9 189
85 3.9 39
91 1.97 20
92 7.9 79
93 19.7 197
94 6.3 63
95 1.1 11
96 3.9 39
97 3.1 31
103 2.4 24
104 0.16 2
105 16.5 165
106 7.1 71
107 14.2 142
108 0.63 6
109 9.4 94
110 2.4 24
111 1.6 16
115 0.24 2
116 1.6 16
117 7.9 79
118 3.1 31
119 2.36 24
120 7.9 79
121 11 110
122 3.9 39
123 0.31 3
126 2.4 24
127 1.6 16
128 1.6 16
129 0.39 4
130 1.6 16
131 7.9 79
132 10.2 102
133 1.73 17
134 12.6 126
135 14.2 142
136 3.9 39
137 0.24 2
143 3.9 39
144 3.1 31
145 9.4 94
146 0.39 4
147 6.3 63
148 3.1 31
149 3.9 39
150 0.16 2
157 7.1 71
158 3.9 39
159 7.9 79
160 0.31 3
161 3.9 39
162 1.6 16
163 1.6 16
171 0.31 3
172 1.6 16
173 3.9 39
174 2.4 24
175 0.31 3
176 1.6 16
177 3.1 31
183 1.6 16
184 0.12 1
185 5.5 55
186 2.4 24
187 6.3 63
188 0.16 2
189 2.4 24
199 2.4 24
200 0.8 8
201 0.24 2
202 2.4 24
203 1.6 16
204 3.1 31
205 0.16 2
211 1.6 16
212 1.6 16
213 3.1 31
214 0.1 1
215 1 10
217 2.4 24
225 2.4 24
226 0.16 2
227 1 10
239 1.6 16
240 1.2 12
241 0.1 1
253 4.7 47
254 1.6 16
255 2.4 24
268 0.94 9
269 3.9 39
270 0.8 8
285 1.6 16
286 0.24 2
287 1 10
313 1.2 12
314 1 10
328 0.39 4
329 1.6 16
330 1 10
388 2.4 24
389 1 10
//
system version 2.2.4-SNAPSHOT