MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003089
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003089
RECORD_TITLE: MORPHINE; 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$NAME: Morphine
CH$NAME: (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H19NO3
CH$EXACT_MASS: 285.1364935
CH$SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O
CH$IUPAC: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
CH$LINK: CAS
57-27-2
CH$LINK: CHEBI
17303
CH$LINK: CHEMSPIDER
4450907
CH$LINK: COMPTOX
DTXSID9023336
CH$LINK: INCHIKEY
BQJCRHHNABKAKU-KBQPJGBKSA-N
CH$LINK: KEGG
C01516
CH$LINK: PUBCHEM
CID:5288826
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: splash10-00li-8970000000-28acaf307ce4bc5aabf1
PK$NUM_PEAK: 249
PK$PEAK: m/z int. rel.int.
25 1 10
26 3 30
27 9.2 92
28 5.52 55
29 20.8 208
30 14.2 142
31 34.1 341
32 2.15 22
35 1.1 11
36 3.9 39
37 1.4 14
38 0.02 0
39 13.4 134
40 3.2 32
41 13.2 132
42 5.84 58
43 11.1 111
44 38.1 381
45 2.1 21
46 0.02 0
47 0.4 4
48 0.4 4
49 0.5 5
50 0.03 0
51 8.9 89
52 3.9 39
53 9 90
54 0.38 4
55 15.4 154
56 7.1 71
57 12.1 121
58 1.32 13
59 20.4 204
60 2.9 29
61 1 10
62 0.18 2
63 6.8 68
64 3 30
65 9.8 98
66 0.36 4
67 7.1 71
68 6.7 67
69 4.8 48
70 2.81 28
71 5.1 51
72 3.1 31
73 2.4 24
74 0.21 2
75 4.7 47
76 5.7 57
77 17.6 176
78 0.08 1
79 6.9 69
80 4.9 49
81 19.4 194
82 1.08 11
83 7.4 74
84 4.1 41
85 2 20
86 0.02 0
87 10.8 108
88 2 20
89 6.9 69
90 0.28 3
91 12.1 121
92 3.6 36
93 3.4 34
94 1.61 16
95 5.2 52
96 14.2 142
97 3.4 34
98 0.21 2
99 1.7 17
100 1 10
101 3.7 37
102 0.43 4
103 7.2 72
104 3.8 38
105 5 50
106 0.04 0
107 5.4 54
108 5 50
109 8.7 87
110 0.45 5
111 2 20
112 4.4 44
113 2.2 22
114 0.31 3
115 21.9 219
116 7 70
117 7.3 73
118 0.04 0
119 3.4 34
120 3.4 34
121 3.4 34
122 0.26 3
123 3.6 36
124 22.6 226
125 3.7 37
126 0.31 3
127 11.8 118
128 12.4 124
129 7.4 74
130 0.36 4
131 11 110
132 5.4 54
133 3.6 36
134 0.43 4
135 2.3 23
136 4.2 42
137 2 20
138 0.19 2
139 5.9 59
140 3.1 31
141 9.2 92
142 0.03 0
143 4 40
144 8.6 86
145 8 80
146 1.04 10
147 7.3 73
148 4.2 42
149 3.8 38
150 0.22 2
151 4 40
152 12 120
153 9.8 98
154 0.41 4
155 4.6 46
156 3 30
157 5.9 59
158 0.29 3
159 3.4 34
160 5.4 54
161 9.9 99
162 6.34 63
163 10 100
164 8.8 88
165 9.3 93
166 0.34 3
167 4.4 44
168 5.2 52
169 6 60
170 0.38 4
171 9.1 91
172 5.7 57
173 7.8 78
174 0.19 2
175 6.4 64
176 5.4 54
177 3 30
178 0.03 0
179 3.6 36
180 4.4 44
181 12.9 129
182 0.04 0
183 6 60
184 6.7 67
185 5 50
186 0.44 4
187 4 40
188 2.8 28
189 2 20
190 0.26 3
191 1.7 17
192 1.4 14
193 2.9 29
194 0.21 2
195 6.9 69
196 6.7 67
197 17 170
198 0.15 2
199 12.6 126
200 23.5 235
201 6.3 63
202 0.62 6
203 5 50
204 3.4 34
205 3.9 39
206 0.02 0
207 2.9 29
208 2.1 21
209 5.6 56
210 0.52 5
211 7.4 74
212 3.6 36
213 5.4 54
214 1.17 12
215 34.1 341
216 12 120
217 2.4 24
218 0.11 1
219 1.7 17
220 1.4 14
221 1.6 16
222 0.18 2
223 2.9 29
224 4.2 42
225 4 40
226 0.64 6
227 7.2 72
228 10.1 101
229 3.9 39
230 0.21 2
231 1.6 16
232 0.5 5
233 0.4 4
234 0.01 0
235 1.8 18
236 2 20
237 2.1 21
238 0.26 3
239 2.7 27
240 4 40
241 2.6 26
242 0.71 7
243 2 20
244 1 10
248 0.5 5
249 0.04 0
250 1.9 19
251 1.6 16
252 3.7 37
253 0.24 2
254 3.2 32
255 1.7 17
256 8.9 89
257 0.47 5
258 1.9 19
259 0.4 4
263 0.4 4
264 0.06 1
265 0.9 9
266 14.7 147
267 15.2 152
268 1.81 18
269 4.1 41
270 5.7 57
271 1.6 16
272 0.04 0
280 0.1 1
281 0.4 4
282 1.6 16
283 0.48 5
284 21.4 214
285 99.99 999
286 20.2 202
287 0.36 4
288 0.4 4
//