MassBank Record: MSBNK-Waters-WA001942
ACCESSION: MSBNK-Waters-WA001942
RECORD_TITLE: Celiprolol; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Celiprolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H33N3O4
CH$EXACT_MASS: 379.24711
CH$SMILES: CCN(CC)C(=O)Nc(c1)cc(C(C)=O)c(OCC(O)CNC(C)(C)C)c1
CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)
CH$LINK: CAS
56980-93-9
CH$LINK: INCHIKEY
JOATXPAWOHTVSZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3020259
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.370 min
AC$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, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0udi-0971000000-43e3ab0c3d3b4f8c1fac
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
100 999 999
101 71 71
113 8 8
115 106 106
120 8 8
130 20 20
132 27 27
136 8 8
146 20 20
148 274 274
149 16 16
150 51 51
158 12 12
160 20 20
162 27 27
170 8 8
172 12 12
174 35 35
176 153 153
177 16 16
178 43 43
186 157 157
187 12 12
188 8 8
189 39 39
190 47 47
191 8 8
198 8 8
204 349 349
205 35 35
209 16 16
216 278 278
217 24 24
233 247 247
234 24 24
247 8 8
251 721 721
252 74 74
263 16 16
277 31 31
282 8 8
289 35 35
306 71 71
307 78 78
308 12 12
324 39 39
329 20 20
380 204 204
381 39 39
//
system version 2.2.6-SNAPSHOT