MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008161
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008161
RECORD_TITLE: CLIONASTERYL-ACETATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA
CH$NAME: CLIONASTERYL-ACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C31H52O2
CH$EXACT_MASS: 456.39673
CH$SMILES: C(C41C)(CCC1(C(C(CC4)3[H])([H])CC=C(C3(C)2)CC([H])(CC2)OC(C)=O)[H])(C(CCC([H])(C(C)C)CC)([H])C)[H]
CH$IUPAC: InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3/t21-,23+,25+,26+,27-,28+,29+,30+,31-/m1/s1
CH$LINK: INCHIKEY
PBWOIPCULUXTNY-UMKHIFOFSA-N
AC$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: splash10-0005-9814000000-76622d264e21b3a06a14
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
15 1.32 13
27 2.19 22
29 6.05 61
39 1.48 15
41 21.16 212
42 7.4 74
43 75.82 758
44 1.84 18
53 2.52 25
55 26.41 264
56 2.67 27
57 27.28 273
61 0.92 9
65 1.18 12
67 13.44 134
68 1.74 17
69 16.59 166
70 1.21 12
71 10.8 108
77 4.18 42
78 1.45 15
79 12.12 121
80 2.14 21
81 27.19 272
82 2.41 24
83 5.41 54
84 0.85 9
85 10.38 104
91 15.32 153
92 3.95 40
93 16.19 162
94 4.04 40
95 16.62 166
96 1.45 15
97 4.27 43
99 1.07 11
103 0.92 9
104 1.33 13
105 18.76 188
106 6.57 66
107 17.88 179
108 6.24 62
109 9.13 91
110 1.03 10
111 3.43 34
115 1.61 16
116 1.07 11
117 6.58 66
118 3.51 35
119 11.69 117
120 12.46 125
121 11.83 118
122 2.95 30
123 4.73 47
125 1.28 13
128 1.85 19
129 3.99 40
130 2.32 23
131 9.9 99
132 2.95 30
133 13.47 135
134 3.84 38
135 7.83 78
136 1.78 18
137 1.88 19
141 1.37 14
142 1.49 15
143 9.32 93
144 3.88 39
145 22.07 221
146 8.18 82
147 27.64 276
148 6.34 63
149 5.52 55
150 0.82 8
151 0.9 9
155 0.98 10
157 4.93 49
158 5.16 52
159 10.97 110
160 6.75 68
161 7.26 73
162 2.09 21
163 4.26 43
169 0.92 9
171 2.74 27
172 1.28 13
173 3.9 39
174 1.52 15
175 2.51 25
176 0.88 9
177 2.66 27
183 0.89 9
185 2.69 27
186 1.12 11
187 1.82 18
189 1.05 11
191 1.56 16
197 1.35 14
199 3.23 32
200 1.59 16
201 2.06 21
212 1.05 11
213 9.01 90
214 2.91 29
215 1.73 17
227 1.32 13
228 2.49 25
229 1.56 16
233 1.3 13
234 1.63 16
241 1.03 10
254 1.64 16
255 10.33 103
256 2.2 22
273 1.49 15
274 1.33 13
275 7.32 73
276 2.1 21
283 1.61 16
287 1.19 12
288 7.37 74
289 2.42 24
354 1.76 18
381 12.01 120
382 3.97 40
395 1.18 12
396 99.99 999
397 32.29 323
398 5.48 55
//