MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010670
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010670
RECORD_TITLE: (1R(*),2R(*),3R(*),6S(*),7R(*),9R(*),10S(*),11Z,14R(*))-EUNICELLA-11-ENE-3,6,7-TRIOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: EGUCHI S, FAC. OF SCIENCE, HIROSHIMA UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: (1R(*),2R(*),3R(*),6S(*),7R(*),9R(*),10S(*),11Z,14R(*))-EUNICELLA-11-ENE-3,6,7-TRIOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H34O4
CH$EXACT_MASS: 338.24571
CH$SMILES: CC(C)C([H])(C3)C([H])(C([H])21)C([H])(C(C)=C([H])3)C([H])(CC(C)(O)C([H])(O)CCC(C)(O)2)O1
CH$IUPAC: InChI=1S/C20H34O4/c1-11(2)13-7-6-12(3)16-14-10-20(5,23)15(21)8-9-19(4,22)18(24-14)17(13)16/h6,11,13-18,21-23H,7-10H2,1-5H3/t13-,14-,15+,16+,17-,18-,19-,20+/m1/s1
CH$LINK: INCHIKEY
DTXAQQMHPCOLBL-IIYNAOSSSA-N
AC$INSTRUMENT: HITACHI RMU-6L
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: splash10-0006-9810000000-ef69ee60cb543aafe142
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
41 27 270
42 2.3 23
43 99.99 999
44 0.46 5
45 9.7 97
47 4.6 46
48 1.5 15
49 0.21 2
53 6.2 62
54 1.3 13
55 25 250
56 0.28 3
57 13 130
58 9.7 97
59 4.6 46
60 0.18 2
61 1.3 13
65 3.1 31
66 1.3 13
67 0.87 9
68 2.4 24
69 17 170
70 2.7 27
71 2.5 25
72 2.8 28
73 2.6 26
74 2 20
77 1 10
78 2.3 23
79 14 140
80 4.9 49
81 1.9 19
82 4 40
83 15 150
84 17 170
85 3.7 37
86 3 30
87 3.6 36
88 0.8 8
91 1.83 18
92 18 180
93 58 580
94 13 130
95 2.4 24
96 4.7 47
97 8.5 85
98 3.9 39
99 1.3 13
100 2 20
101 22 220
102 1.8 18
103 0.18 2
104 1.4 14
105 25 250
106 7 70
107 2.8 28
108 12 120
109 13.5 135
110 3.5 35
111 0.59 6
112 1.5 15
113 2.8 28
115 2.5 25
116 0.13 1
117 3.5 35
118 1.5 15
119 10 100
120 0.38 4
121 12 120
122 14 140
123 9 90
124 0.28 3
125 6.7 67
126 4.6 46
127 27.7 277
128 2.9 29
129 5.4 54
130 1.5 15
131 6.4 64
132 0.21 2
133 8.2 82
134 4.6 46
135 11 110
136 1.65 17
137 10 100
138 2.9 29
139 2.7 27
140 0.15 2
141 7.1 71
142 1.7 17
143 2.8 28
144 0.14 1
145 5.1 51
146 3.8 38
147 11.4 114
148 0.46 5
149 15.6 156
150 13.2 132
151 4.2 42
152 0.13 1
153 7.6 76
154 1.4 14
155 3.5 35
156 0.9 9
157 3.3 33
159 4 40
160 2.1 21
161 0.47 5
162 2.6 26
163 5 50
164 2.5 25
165 0.31 3
166 4.4 44
167 5.3 53
168 0.12 1
171 3.6 36
173 2.6 26
174 1.1 11
175 0.33 3
176 2.9 29
177 6.2 62
178 9.4 94
179 1.44 14
180 2.3 23
183 3.1 31
184 1.4 14
185 0.21 2
187 1.1 11
188 1.4 14
189 3.1 31
190 0.16 2
191 2.1 21
192 2.9 29
193 3.1 31
194 0.18 2
195 9.8 98
196 1.8 18
201 2.1 21
203 0.16 2
204 2.1 21
205 2.2 22
206 1.4 14
217 0.14 1
218 3.1 31
219 3.5 35
221 2.6 26
222 0.13 1
223 3.2 32
232 4.2 42
233 1.5 15
234 0.26 3
235 7.3 73
236 2.1 21
237 7.4 74
238 0.16 2
241 1 10
244 0.8 8
259 1.8 18
260 0.06 1
262 2.6 26
263 1 10
277 2.1 21
278 0.06 1
302 3.6 36
303 1.2 12
320 5.7 57
321 0.22 2
323 0.6 6
//
system version 2.2.8-SNAPSHOT
