MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010671
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010671
RECORD_TITLE: (1R(*),2R(*),3R(*),6S(*),7R(*),9R(*),10S(*),11Z,14R(*))-6-ACETOXYEUNICELLA-11-ENE-3,7-DIOL; 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$NAME: (1R(*),2R(*),3R(*),6S(*),7R(*),9R(*),10S(*),11Z,14R(*))-6-ACETOXYEUNICELLA-11-ENE-3,7-DIOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H36O5
CH$EXACT_MASS: 380.25627
CH$SMILES: CC(=O)OC([H])(C2)C(C)(O)CC([H])(O1)C([H])(C(C)=3)C([H])(C([H])(C(C)C)CC([H])3)C([H])(C(C)(O)C2)1
CH$IUPAC: InChI=1S/C22H36O5/c1-12(2)15-8-7-13(3)18-16-11-22(6,25)17(26-14(4)23)9-10-21(5,24)20(27-16)19(15)18/h7,12,15-20,24-25H,8-11H2,1-6H3/t15-,16-,17+,18+,19-,20-,21-,22+/m1/s1
CH$LINK: INCHIKEY
QTCWWOOKJDGITI-ZHPQPJTISA-N
AC$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: splash10-0006-7910000000-6cb7eda0d980866cd14d
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
41 35 350
42 4.1 41
43 99.99 999
44 0.82 8
45 12.3 123
53 8.2 82
54 1.6 16
55 3.36 34
56 4.1 41
57 15.6 156
58 13.9 139
59 0.41 4
60 3.3 33
61 2.4 24
65 4.1 41
66 0.16 2
67 11.5 115
68 3.3 33
69 22.1 221
70 0.33 3
71 40.1 401
72 3.3 33
73 1.6 16
74 0.16 2
77 12.3 123
78 3.3 33
79 20.5 205
80 0.74 7
81 24.5 245
82 4.9 49
83 19.7 197
84 0.49 5
85 20.5 205
86 3.3 33
87 3.3 33
91 2.21 22
92 27.9 279
93 80.3 803
94 22.1 221
95 3.69 37
96 5.7 57
97 11.5 115
98 4.1 41
99 1.64 16
100 3.3 33
101 9 90
105 36.9 369
106 1.48 15
107 38.5 385
108 14.8 148
109 18.9 189
110 0.74 7
111 9 90
112 2.5 25
113 5.7 57
114 0.16 2
115 3.3 33
116 1.6 16
117 4.1 41
118 0.16 2
119 16.4 164
120 4.9 49
121 19.7 197
122 1.07 11
123 13.1 131
124 4.9 49
125 8.2 82
126 0.49 5
127 37.7 377
128 30.3 303
129 5.7 57
130 0.25 3
131 11.5 115
132 3.3 33
133 13.9 139
134 0.82 8
135 16.4 164
136 24.6 246
137 13.1 131
138 0.41 4
139 4.9 49
140 3.3 33
141 4.9 49
142 0.16 2
143 4.1 41
144 3.3 33
145 9.8 98
146 2.46 25
147 21.3 213
148 11.5 115
149 18 180
150 3 30
151 5.7 57
152 1.6 16
153 4.1 41
154 0.16 2
155 5.7 57
156 1.5 15
157 8.2 82
158 0.25 3
159 5.5 55
160 3.3 33
161 8.2 82
162 0.49 5
163 8.2 82
164 4.1 41
165 5.7 57
166 0.5 5
167 7.5 75
168 1.5 15
169 1.5 15
171 0.41 4
172 1.6 16
173 3.3 33
174 1.6 16
175 0.49 5
176 6.5 65
177 27 270
178 14.8 148
179 0.98 10
180 1.6 16
183 4.9 49
184 1.6 16
185 0.24 2
186 2.4 24
187 9 90
188 2.5 25
189 0.57 6
190 3.3 33
191 3.3 33
192 3.3 33
193 0.33 3
194 5.7 57
195 11.5 115
196 1.6 16
197 0.16 2
198 1.6 16
201 4.1 41
202 1.6 16
203 0.33 3
204 26 260
205 5.7 57
206 1.6 16
213 0.25 3
214 1.6 16
215 2.5 25
218 6.6 66
219 0.33 3
220 1.6 16
221 3.3 33
222 2.4 24
223 0.16 2
225 4.1 41
226 1 10
241 3.3 33
242 0.16 2
259 4.9 49
260 1.6 16
264 17.2 172
265 0.49 5
266 1.6 16
282 12.3 123
283 3.3 33
284 0.16 2
302 9.8 98
303 4.1 41
304 3.3 33
305 0.16 2
320 1.9 19
321 1.2 12
362 1.9 19
363 0.08 1
380 1.2 12
381 0.4 4
//
