MassBank Record: MSBNK-Waters-WA001944
ACCESSION: MSBNK-Waters-WA001944
RECORD_TITLE: Celiprolol; LC-ESI-Q; MS; POS; 45 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 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0kai-0039000000-e1b8c8c5d95efe5e4ad8
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
100 24 24
112 8 8
115 8 8
130 55 55
204 27 27
216 39 39
233 157 157
234 16 16
251 780 780
252 94 94
253 8 8
262 8 8
263 24 24
264 8 8
277 43 43
282 8 8
289 67 67
290 8 8
306 447 447
307 701 701
308 102 102
309 8 8
324 419 419
325 67 67
326 8 8
329 8 8
362 20 20
380 999 999
381 231 231
382 27 27
//
system version 2.2.6-SNAPSHOT