MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011089
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011089
RECORD_TITLE: ISODIOTIGENIN-TRI-TRIMETHYLSILYL ETHER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: ISODIOTIGENIN-TRI-TRIMETHYLSILYL ETHER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C36H68O5Si3
CH$EXACT_MASS: 664.43745
CH$SMILES: O(C15[H])C(C6)(OCC(C6)C)C(C(C(C2([H])C5)(C)CCC(C3(C)4)(C(CCC3(C(C(C(O[Si](C)(C)C)C4)O[Si](C)(C)C)O[Si](C)(C)C)[H])2[H])[H])1[H])C
CH$IUPAC: InChI=1S/C36H68O5Si3/c1-23-16-19-36(37-22-23)24(2)31-29(38-36)20-28-25-14-15-27-32(40-43(8,9)10)33(41-44(11,12)13)30(39-42(5,6)7)21-35(27,4)26(25)17-18-34(28,31)3/h23-33H,14-22H2,1-13H3/t23-,24+,25-,26+,27-,28+,29+,30+,31+,32-,33-,34+,35-,36-/m1/s1
CH$LINK: INCHIKEY
KHMJYEMFAXORTC-QJGHFXDPSA-N
AC$INSTRUMENT: HITACHI M-80
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: splash10-05as-4941200000-fb61b1d58bff9ce5dd5b
PK$NUM_PEAK: 183
PK$PEAK: m/z int. rel.int.
40 9.48 95
41 6.91 69
42 7.32 73
44 13.79 138
45 1.9 19
51 1.93 19
53 2.08 21
55 18.31 183
68 2.8 28
69 28.29 283
70 4.93 49
71 3.47 35
72 2.12 21
73 99.99 999
74 11.54 115
75 13.46 135
79 6.2 62
81 13.21 132
82 2.8 28
83 3.72 37
85 4.27 43
87 2.43 24
89 2.3 23
91 4.89 49
93 12.81 128
95 11.73 117
96 2.58 26
97 6.52 65
99 4.09 41
101 4.7 47
103 9.82 98
105 12.94 129
106 2.7 27
107 11.31 113
108 3.52 35
109 8.61 86
111 3.09 31
113 1.92 19
115 8.78 88
116 2.4 24
117 6.07 61
119 7 70
120 2.41 24
121 9.4 94
122 3.39 34
123 3.33 33
125 4.49 45
126 5.53 55
127 2.2 22
129 14.81 148
130 3.7 37
131 11.82 118
132 2.09 21
133 13.92 139
134 2.59 26
135 3.81 38
139 92.54 925
140 14.09 141
141 3.1 31
142 4.31 43
143 16.09 161
144 2.83 28
145 8.18 82
146 2.47 25
147 80.1 801
148 12.17 122
149 10.61 106
151 2.43 24
155 3.29 33
157 6.3 63
158 2 20
159 7.82 78
160 14.21 142
161 8.03 80
162 2.11 21
163 2.64 26
165 2.4 24
167 4.06 41
168 2.62 26
169 6.8 68
170 2.49 25
171 3.6 36
172 2.42 24
173 4.91 49
174 2 20
175 2.5 25
177 4.53 45
179 2.23 22
180 2.57 26
181 5.6 56
182 2.27 23
183 2.21 22
184 1.69 17
185 3.03 30
187 10.5 105
188 2.17 22
189 2 20
191 20.41 204
192 4.91 49
193 5.16 52
194 2.28 23
195 5.87 59
197 3.23 32
199 3.5 35
201 4.81 48
202 2.47 25
203 2.63 26
204 8.03 80
205 6.41 64
207 19.09 191
208 4.71 47
209 4.68 47
211 2.7 27
213 5.18 52
215 11.78 118
217 17.22 172
218 9.07 91
220 5.79 58
225 4 40
227 2.53 25
228 2.1 21
229 4.42 44
230 96.93 969
231 27.78 278
232 12.21 122
233 2.69 27
239 2.08 21
241 3.4 34
243 4.9 49
244 2.82 28
251 5.63 56
252 2.49 25
253 2 20
257 3.49 35
265 6 60
266 2.19 22
267 4.13 41
269 6.9 69
270 2.01 20
280 2.19 22
281 10.51 105
282 2.22 22
305 5.3 53
319 2.31 23
325 2.09 21
341 3.5 35
342 2.09 21
343 2.5 25
344 20.1 201
345 6.91 69
346 2.03 20
355 3.41 34
357 4.59 46
370 7.1 71
371 3.91 39
386 4.53 45
388 2.42 24
395 8.7 87
396 2.78 28
415 3.8 38
429 3.39 34
445 2.84 28
458 66.82 668
459 25.2 252
460 11.27 113
461 5.2 52
471 7.06 71
472 2.63 26
484 12.7 127
485 9.74 97
486 4.61 46
533 3.9 39
550 2.21 22
559 2.83 28
560 2.21 22
561 3.3 33
574 9.09 91
575 4.63 46
637 4.7 47
638 2.81 28
664 11.8 118
665 6.63 66
666 2.51 25
//