MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010643
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010643
RECORD_TITLE: (1S,2R,3E,7E,11E)-2,17-DIHYDROXYCEMBRA-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$NAME: (1S,2R,3E,7E,11E)-2,17-DIHYDROXYCEMBRA-3,7,11,15-TETRAENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H32O2
CH$EXACT_MASS: 304.24023
CH$SMILES: OCC(=C)C([H])(C1)C([H])(O)C([H])=C(C)CCC([H])=C(C)CCC([H])=C(C)C1
CH$IUPAC: InChI=1S/C20H32O2/c1-15-7-5-9-16(2)11-12-19(18(4)14-21)20(22)13-17(3)10-6-8-15/h8-9,13,19-22H,4-7,10-12,14H2,1-3H3/b15-8+,16-9+,17-13+/t19-,20+/m0/s1
CH$LINK: INCHIKEY
VUIHPHBVTNHHIN-IDCFYYSISA-N
AC$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: splash10-0006-9810000000-403afd883cdd4cd33dcc
PK$NUM_PEAK: 199
PK$PEAK: m/z int. rel.int.
40 9.1 91
41 99.99 999
42 6.4 64
43 2.7 27
44 1.5 15
45 2 20
46 1 10
47 0.38 4
48 1.8 18
49 0.9 9
51 4.1 41
52 0.29 3
53 43.9 439
54 5.8 58
55 92.9 929
56 1.23 12
57 10.2 102
58 1.2 12
59 2 20
60 0.06 1
63 1.2 12
65 12.9 129
66 7.3 73
67 6.32 63
68 56.1 561
69 49.1 491
70 5.3 53
71 0.91 9
77 33 330
78 7.3 73
79 56 560
80 1.5 15
81 19.4 194
83 28.4 284
84 73.7 737
85 1.14 11
87 1.8 18
89 1.5 15
91 56 560
92 1.9 19
93 93 930
94 21 210
95 44 440
96 1.1 11
97 15.5 155
98 2.6 26
99 1.8 18
103 0.38 4
104 2.6 26
105 45.6 456
106 17.5 175
107 5.6 56
108 23.7 237
109 40.4 404
110 7.6 76
111 0.73 7
112 1.8 18
113 0.6 6
115 5.3 53
116 0.29 3
117 13.5 135
118 4.1 41
119 59.6 596
120 1.46 15
121 56.1 561
122 19 190
123 17.8 178
124 0.56 6
125 4.7 47
126 4.1 41
127 6.7 67
128 0.35 4
129 7.3 73
130 2.9 29
131 16.7 167
132 1.08 11
133 29.2 292
134 33 330
135 80.7 807
136 1.69 17
137 17.5 175
138 5.8 58
139 5.3 53
140 0.12 1
141 2.9 29
142 2.9 29
143 5.6 56
144 0.35 4
145 19 190
146 6.7 67
147 23.3 233
148 1.17 12
149 18.7 187
150 18.2 182
151 9.4 94
152 0.35 4
153 2.3 23
154 0.9 9
155 2.3 23
156 0.2 2
157 9.4 94
158 3.5 35
159 13.7 137
160 0.58 6
161 11.7 117
162 7.3 73
163 11.4 114
164 0.53 5
165 3.2 32
166 1.2 12
167 1.2 12
168 0.09 1
169 2.3 23
170 1.5 15
171 4.7 47
172 0.23 2
173 9.1 91
174 3.2 32
175 19 190
176 0.79 8
177 7.3 73
178 2 20
179 1.2 12
180 0.09 1
181 1.2 12
182 1.8 18
183 2.6 26
184 0.15 2
185 5.3 53
186 2.6 26
187 10.2 102
188 0.35 4
189 10.2 102
190 3.2 32
191 2.9 29
192 0.15 2
193 1.2 12
195 0.6 6
196 0.6 6
197 0.29 3
198 0.9 9
199 2.9 29
200 2 20
201 0.41 4
202 9.1 91
203 10.2 102
204 2.9 29
205 0.35 4
206 1.8 18
207 1.2 12
211 1.8 18
212 0.12 1
213 2.9 29
214 0.9 9
215 4.1 41
216 0.2 2
217 2.9 29
218 2.3 23
219 1.5 15
220 0.12 1
221 2 20
222 1.5 15
223 1.2 12
225 0.15 2
226 0.6 6
227 1.2 12
228 1.2 12
229 0.29 3
230 1.5 15
231 1.8 18
232 0.9 9
240 0.09 1
241 0.9 9
242 0.6 6
243 2.6 26
244 0.15 2
245 0.6 6
253 2.9 29
254 1.2 12
255 0.53 5
256 1.8 18
257 2 20
258 1.5 15
260 0.03 0
262 2 20
263 0.6 6
268 6.4 64
269 0.18 2
270 0.9 9
271 5.8 58
272 1.5 15
273 0.5 5
274 1.2 12
286 40.4 404
287 8.9 89
288 0.61 6
289 1.5 15
304 2 20
305 0.6 6
//