MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007998
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007998
RECORD_TITLE: (4AS,5S,8AS)-(-)-5BETA,8ABETA-DIMETHYL-2-ETHYLENEDIOXYMETHYL-5ALPHA-(4-METHYL-3-PENTENYL)-4A,5,6,7,8,8AALPHA-HEXAHYDRONAPHTHALEN-1(4H)-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: (4AS,5S,8AS)-(-)-5BETA,8ABETA-DIMETHYL-2-ETHYLENEDIOXYMETHYL-5ALPHA-(4-METHYL-3-PENTENYL)-4A,5,6,7,8,8AALPHA-HEXAHYDRONAPHTHALEN-1(4H)-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H32O3
CH$EXACT_MASS: 332.23514
CH$SMILES: CC(C)=CCCC(C)(C3)C([H])(C1)C(C)(CC3)C(=O)C(C(O2)OCC2)=C([H])1
CH$IUPAC: InChI=1S/C21H32O3/c1-15(2)7-5-10-20(3)11-6-12-21(4)17(20)9-8-16(18(21)22)19-23-13-14-24-19/h7-8,17,19H,5-6,9-14H2,1-4H3/t17-,20+,21?/m0/s1
CH$LINK: INCHIKEY
QKVWYHHJSLEUNS-DVUUQMMQSA-N
AC$INSTRUMENT: JEOL JMS-DX-300
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: splash10-06ec-6931000000-013b0e0f5a244ca819f3
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
41 65.71 657
45 44.85 449
53 10.2 102
55 33.86 339
57 7.2 72
67 8.36 84
69 70.12 701
70 5.03 50
73 99.99 999
74 6.75 68
77 10.1 101
79 1.55 16
81 29.63 296
82 16.57 166
83 26.07 261
91 16.14 161
93 17.74 177
95 19.73 197
96 6.53 65
97 13.63 136
99 5.3 53
105 12.42 124
107 18.65 187
108 8.03 80
109 68.09 681
110 13.65 137
112 10.61 106
119 7.26 73
121 14.03 140
122 8.25 83
123 18.23 182
127 10.81 108
131 5.7 57
133 12.71 127
134 11.07 111
135 26.86 269
136 12.38 124
137 15.47 155
141 18.37 184
145 0.64 6
147 14.36 144
148 25.41 254
149 20.47 205
150 6.04 60
151 7.1 71
152 9.03 90
153 9.43 94
154 36.59 366
155 6 60
159 12.37 124
160 20.71 207
161 18.79 188
162 13.06 131
163 9.93 99
165 7.27 73
166 17.66 177
167 9.61 96
173 6.81 68
175 13.11 131
176 6.87 69
177 18.13 181
178 11.64 116
179 17.69 177
180 37.12 371
181 15.15 152
182 5.46 55
184 7.61 76
187 16.16 162
188 5.91 59
189 7.71 77
191 7.31 73
192 8.34 83
193 7.83 78
194 9.03 90
201 10.09 101
202 16.14 161
203 30.26 303
204 9.76 98
205 18.6 186
206 7.34 73
207 11.3 113
215 5.28 53
217 5.9 59
219 9.63 96
231 5.42 54
233 6.86 69
243 32.86 329
244 6.78 68
247 5.9 59
249 8.98 90
261 10.53 105
271 10.79 108
286 15.29 153
287 8.97 90
289 10.89 109
317 55.54 555
318 12.27 123
332 63.53 635
333 16.61 166
//