ACCESSION: MSBNK-BAFG-CSL2311093845
RECORD_TITLE: Celiprolol; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Celiprolol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C20H33N3O4
CH$EXACT_MASS: 379.2471
CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C
CH$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
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.532 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 380.2544
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a4l-9000000000-7cc38661bf9f6f45fea8
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  43.0263 1.6 120
  44.0217 10.2 766
  44.0583 0.8 60
  56.0557 13.3 999
  57.0754 6 450
  58.0699 2.5 187
  65.0432 2.7 202
  72.0484 1.3 97
  74.0205 0.5 37
  74.0632 2.6 195
  74.0841 0.4 30
  74.0999 1.4 105
  75.0265 0.6 45
  77.0418 10.2 766
  77.0627 0.6 45
  78.0368 1.3 97
  81.038 0.5 37
  89.0401 1.4 105
  90.0358 0.5 37
  91.0571 0.4 30
  102.0344 0.4 30
  102.0462 0.5 37
  103.0533 0.7 52
  104.0497 0.7 52
  105.0363 0.4 30
  106.0298 0.5 37
  115.0582 1.2 90
//
