MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002812
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002812
RECORD_TITLE: THEBAINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: THEBAINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H21NO3
CH$EXACT_MASS: 311.15214
CH$SMILES: COc(c5)c(O1)c(c(c5)3)C(C4)(C=2C(N(C)C4)C3)C([H])(C(OC)=CC2)1
CH$IUPAC: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1
CH$LINK: INCHIKEY
FQXXSQDCDRQNQE-VMDGZTHMSA-N
CH$LINK: COMPTOX
DTXSID7046099
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-03dl-4593000000-46079c422501d35e3091
PK$NUM_PEAK: 227
PK$PEAK: m/z int. rel.int.
38 1 10
39 5 50
40 1 10
41 0.3 3
42 42 420
43 3.5 35
44 32 320
45 0.04 0
46 10 100
50 2 20
51 5 50
52 0.02 0
53 2 20
54 1 10
55 4 40
56 0.03 0
57 3 30
58 12 120
59 1 10
60 0.04 0
62 1 10
63 4.9 49
64 2.2 22
65 0.03 0
66 2 20
67 1 10
69 1 10
70 0.04 0
71 2 20
72 1 10
73 0.5 5
74 0.02 0
75 3 30
76 4 40
77 5 50
78 0.01 0
79 0.5 5
87 1.5 15
88 1.5 15
89 0.04 0
90 1 10
91 3 30
92 1 10
93 0.05 1
100 1 10
101 2 20
102 3 30
103 0.01 0
104 0.5 5
105 1 10
106 0.5 5
107 0.02 0
110 1 10
111 1 10
112 1 10
113 0.25 3
114 2 20
115 5 50
116 2 20
117 0.03 0
118 3 30
119 1 10
124 2 20
125 0.29 3
126 4 40
127 4.9 49
128 4 40
129 0.02 0
130 2 20
131 4 40
132 5 50
133 0.35 4
134 2.5 25
135 1 10
136 1 10
137 0.01 0
138 2 20
139 11.5 115
140 8 80
141 0.45 5
142 2 20
143 2.1 21
144 1 10
145 0.01 0
146 1 10
147 1 10
148 2.5 25
149 0.01 0
150 3 30
151 5 50
152 14 140
153 0.92 9
154 4.9 49
155 4 40
156 2 20
157 0.01 0
158 1 10
159 2.2 22
160 2 20
161 0.24 2
162 1.8 18
163 3.5 35
164 3.5 35
165 1.05 11
166 4.9 49
167 6 60
168 7 70
169 0.03 0
170 2 20
171 2 20
172 1 10
173 0.01 0
174 7.2 72
175 1.9 19
176 6 60
177 0.32 3
178 4 40
179 4 40
180 4 40
181 0.65 7
182 7 70
183 6 60
184 2.6 26
185 0.2 2
186 1 10
187 0.4 4
188 1 10
189 0.14 1
190 2 20
191 2.9 29
192 3 30
193 0.54 5
194 5.6 56
195 7.5 75
196 6 60
197 0.04 0
198 2.4 24
199 2.1 21
200 1 10
201 0.05 1
202 1 10
203 1.4 14
204 1.9 19
205 0.36 4
206 3.1 31
207 6 60
208 5.2 52
209 0.07 1
210 8 80
211 12.1 121
212 4.8 48
213 0.21 2
214 1 10
215 1 10
217 1 10
218 0.18 2
219 2.4 24
220 4.2 42
221 4.9 49
222 0.41 4
223 7.9 79
224 6 60
225 9.9 99
226 0.05 1
227 4.8 48
228 1.1 11
232 1 10
233 0.19 2
234 2.4 24
235 6.2 62
236 7.4 74
237 0.82 8
238 6 60
239 14 140
240 9.8 98
241 0.62 6
242 5 50
243 1.5 15
244 0.4 4
246 0.01 0
247 1.9 19
248 2.1 21
249 2.9 29
250 0.74 7
251 5.9 59
252 6.1 61
253 15.2 152
254 1.04 10
255 30 300
256 6.2 62
257 1.5 15
261 0.01 0
262 2.9 29
263 3 30
264 6 60
265 0.62 6
266 5 50
267 8 80
268 11.4 114
269 0.38 4
270 1 10
276 1 10
277 1.4 14
278 0.49 5
279 5.4 54
280 11 110
281 7.9 79
282 0.59 6
283 2.2 22
291 0.4 4
292 4.1 41
293 0.03 0
294 8 80
295 4.9 49
296 51.4 514
297 0.12 1
298 2.2 22
299 0.2 2
306 0.2 2
307 0.14 1
308 2.1 21
309 3 30
310 20.1 201
311 99.99 999
312 22.1 221
313 4.2 42
314 0.4 4
//