MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008017
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008017
RECORD_TITLE: (2XI,4AS,5S 8AS)-(+)-2,5BETA-DIMETHYL-8ABETA-METHOXYMETHOXYMETHYL-5ALPAH-(4-METHYL-3-PENTENYL)-3,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALEN-1(2H)-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$NAME: (2XI,4AS,5S 8AS)-(+)-2,5BETA-DIMETHYL-8ABETA-METHOXYMETHOXYMETHYL-5ALPAH-(4-METHYL-3-PENTENYL)-3,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALEN-1(2H)-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H36O3
CH$EXACT_MASS: 336.26645
CH$SMILES: COCOCC(C1)(C(=O)2)C([H])(CCC(C)2)C(C)(CCC=C(C)C)CC1
CH$IUPAC: InChI=1S/C21H36O3/c1-16(2)8-6-11-20(4)12-7-13-21(14-24-15-23-5)18(20)10-9-17(3)19(21)22/h8,17-18H,6-7,9-15H2,1-5H3/t17?,18-,20+,21+/m0/s1
CH$LINK: INCHIKEY
AHDSEBVMDMJCBB-LSMWDBJESA-N
AC$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: splash10-05vn-8920000000-75613bec16bed111c32e
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
41 63.71 637
43 30.81 308
45 89.32 893
55 54.94 549
56 21.48 215
67 45.29 453
68 30.34 303
69 87.62 876
79 39.41 394
80 23.95 240
81 67.21 672
82 52.89 529
83 43.79 438
91 26.33 263
93 61.98 620
94 38.97 390
95 65.58 656
96 48.77 488
97 29.48 295
105 29.12 291
106 20.46 205
107 58.08 581
108 39.73 397
109 59.62 596
119 26.7 267
120 20.41 204
121 47.54 475
122 38.06 381
123 35.48 355
133 26.67 267
135 46.91 469
136 39.12 391
137 45.3 453
147 23.88 239
149 47.87 479
151 2.08 21
161 28.35 284
163 35.04 350
176 91.3 913
178 61.41 614
179 46.06 461
191 42.42 424
193 38.8 388
209 85.58 856
222 99.99 999
254 27.28 273
261 40.91 409
291 47.06 471
306 39.14 391
336 22.85 229
//