MassBank Record: MSBNK-Waters-WA001943
ACCESSION: MSBNK-Waters-WA001943
RECORD_TITLE: Celiprolol; LC-ESI-Q; MS; POS; 60 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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0udi-0294000000-0b697cc98f74c21c3280
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
100 313 313
101 16 16
115 39 39
130 35 35
148 16 16
174 8 8
176 20 20
178 16 16
186 20 20
189 8 8
190 8 8
204 184 184
205 12 12
209 8 8
216 192 192
217 20 20
233 329 329
234 31 31
247 16 16
251 999 999
252 110 110
253 12 12
263 39 39
264 12 12
274 8 8
277 67 67
278 12 12
282 16 16
289 63 63
290 8 8
306 219 219
307 266 266
308 35 35
324 137 137
325 20 20
329 12 12
380 239 239
381 51 51
//
system version 2.2.6-SNAPSHOT