MassBank Record: MSBNK-Waters-WA001091
ACCESSION: MSBNK-Waters-WA001091
RECORD_TITLE: Morphine; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
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$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 3.350 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0pc9-0930000000-1b4b449001a79db47954
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
100 12 12
103 35 35
105 59 59
107 106 106
108 43 43
109 20 20
110 31 31
114 125 125
115 98 98
117 172 172
118 20 20
120 20 20
121 102 102
123 231 231
124 24 24
127 24 24
128 67 67
129 90 90
131 106 106
132 63 63
133 51 51
134 31 31
135 31 31
136 12 12
140 12 12
141 129 129
142 24 24
143 102 102
144 67 67
145 498 498
146 55 55
147 427 427
148 35 35
149 31 31
150 16 16
152 43 43
153 733 733
154 78 78
155 764 764
156 39 39
157 607 607
158 118 118
159 74 74
160 118 118
161 114 114
162 63 63
163 27 27
164 12 12
165 893 893
166 223 223
167 71 71
168 74 74
169 149 149
170 16 16
171 290 290
172 27 27
173 537 537
174 71 71
175 43 43
176 31 31
178 106 106
179 129 129
181 960 960
182 110 110
183 791 791
184 176 176
185 831 831
186 165 165
187 149 149
188 31 31
189 43 43
190 43 43
191 270 270
192 24 24
193 317 317
194 125 125
195 59 59
196 12 12
197 86 86
198 114 114
199 321 321
200 35 35
201 995 995
202 125 125
203 43 43
204 16 16
205 16 16
206 27 27
207 82 82
209 639 639
210 74 74
211 588 588
212 86 86
213 47 47
214 27 27
215 24 24
216 27 27
218 35 35
219 141 141
220 24 24
221 102 102
222 78 78
223 24 24
224 24 24
225 59 59
226 20 20
227 302 302
228 20 20
229 309 309
230 39 39
235 16 16
236 12 12
237 86 86
238 20 20
239 43 43
240 51 51
241 12 12
243 12 12
250 16 16
252 24 24
253 39 39
255 12 12
256 16 16
268 102 102
284 12 12
286 999 999
287 172 172
288 16 16
304 20 20
308 12 12
324 24 24
//