MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007994
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007994
RECORD_TITLE: ETHYL (4'AS,5'S,8'AS)-E-(+)-3-METHYL-5-((5'ALPHA-(4'-METHYL-3'-PENTENYL)-2',5'BETA,8'ABETA-TRIMETHYL-3',4',4'A,5',6',7',8',8'A-OCTAHYDRONAPHTHALENYL)-2-PENTENOATE; 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$NAME: ETHYL (4'AS,5'S,8'AS)-E-(+)-3-METHYL-5-((5'ALPHA-(4'-METHYL-3'-PENTENYL)-2',5'BETA,8'ABETA-TRIMETHYL-3',4',4'A,5',6',7',8',8'A-OCTAHYDRONAPHTHALENYL)-2-PENTENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C27H44O2
CH$EXACT_MASS: 400.33413
CH$SMILES: CC(CCC=C(C)C)(C([H])12)CCCC(C)1C(CCC(C)=CC(=O)OCC)=C(CC2)C
CH$IUPAC: InChI=1S/C27H44O2/c1-8-29-25(28)19-21(4)12-14-23-22(5)13-15-24-26(6,16-9-11-20(2)3)17-10-18-27(23,24)7/h11,19,24H,8-10,12-18H2,1-7H3/b21-19+/t24-,26+,27+/m0/s1
CH$LINK: INCHIKEY
OZGYOMIOZULOOP-IONFVZKMSA-N
AC$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: splash10-069r-5910000000-9ba557619cbebdeb71aa
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
41 13.14 131
53 5.98 60
55 31.96 320
57 8.21 82
67 17.33 173
69 95.14 951
70 5.65 57
71 7.23 72
77 7.57 76
79 17.8 178
81 31.12 311
82 1.01 10
83 21.95 220
91 19.1 191
93 27.48 275
95 42.21 422
97 11.57 116
100 9.82 98
105 22.65 227
107 31.77 318
108 7.6 76
109 33.88 339
111 5.32 53
113 5.76 58
119 50.6 506
120 7.91 79
121 30.1 301
122 11.44 114
123 15.84 158
128 99.99 999
129 9.69 97
131 6.21 62
133 57.39 574
134 10.08 101
135 24.89 249
137 0.93 9
145 8.2 82
147 24.41 244
149 18.79 188
159 8.68 87
161 17.68 177
163 15.67 157
173 11.92 119
175 16.57 166
176 6.75 68
177 11.85 119
187 5.31 53
189 16.48 165
191 16.33 163
203 5.69 57
217 6.77 68
257 6.09 61
259 6.35 64
273 63.73 637
274 11.1 111
317 5.89 59
318 6.6 66
400 8 80
//