MassBank Record: MSBNK-Waters-WA000992
ACCESSION: MSBNK-Waters-WA000992
RECORD_TITLE: Codeine; 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$NAME: Codeine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H21NO3
CH$EXACT_MASS: 299.15214
CH$SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
CH$LINK: CAS
76-57-3
CH$LINK: INCHIKEY
OROGSEYTTFOCAN-DNJOTXNNSA-N
CH$LINK: COMPTOX
DTXSID2020341
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.700 min
AC$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: splash10-0hpt-0941000000-1c128c2c9c53514fb6a3
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
103 31 31
104 8 8
107 20 20
110 47 47
111 8 8
115 27 27
120 12 12
121 59 59
122 24 24
128 55 55
129 71 71
131 59 59
132 12 12
137 255 255
138 20 20
139 8 8
141 90 90
142 20 20
143 31 31
144 274 274
146 16 16
148 16 16
149 8 8
150 16 16
151 35 35
152 35 35
153 404 404
154 90 90
155 486 486
156 180 180
158 102 102
159 396 396
160 20 20
161 537 537
162 47 47
163 27 27
164 8 8
167 82 82
168 219 219
169 94 94
170 78 78
171 525 525
172 321 321
174 86 86
175 137 137
176 8 8
177 82 82
179 63 63
180 47 47
181 423 423
182 259 259
183 490 490
184 137 137
185 196 196
186 98 98
187 521 521
188 67 67
189 55 55
192 47 47
194 235 235
195 153 153
196 35 35
197 219 219
198 227 227
199 999 999
200 337 337
203 24 24
205 31 31
206 16 16
207 24 24
208 71 71
210 227 227
212 27 27
213 329 329
214 59 59
215 897 897
216 106 106
217 20 20
218 8 8
220 63 63
221 90 90
223 325 325
224 47 47
225 560 560
226 149 149
228 47 47
230 12 12
233 8 8
236 90 90
238 35 35
239 24 24
241 400 400
242 47 47
243 247 247
244 35 35
248 27 27
249 8 8
250 39 39
251 74 74
252 39 39
254 24 24
257 12 12
265 8 8
266 137 137
267 98 98
272 20 20
274 12 12
282 78 78
283 20 20
285 27 27
298 12 12
300 823 823
301 137 137
302 16 16
318 59 59
319 16 16
322 35 35
323 8 8
//