ACCESSION: MSBNK-BAFG-CSL2311093847
RECORD_TITLE: Celiprolol; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-05fr-9700000000-7699495ef157f3de8410
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  43.0271 6.9 63
  44.0214 6.1 55
  56.0566 98.8 904
  57.0401 1.3 11
  57.0759 14.1 129
  72.0487 57.7 528
  72.0842 2.1 19
  74.0645 109.1 999
  74.0998 25.9 237
  77.0417 2.5 22
  92.0508 1.8 16
  100.0771 37 338
  104.0511 1.2 10
  108.0446 1.2 10
  115.0541 2.2 20
  120.0453 4.2 38
  120.0805 1.7 15
  128.0516 3.1 28
  130.0654 4.8 43
  132.0448 12.5 114
  134.0596 2.3 21
  136.0403 1.8 16
  142.066 1.6 14
  146.0601 4.7 43
  148.0402 84.6 774
  148.0729 4.3 39
  150.0552 10 91
  158.0608 6 54
  160.0406 2.4 21
  160.0768 1.8 16
  162.0195 3.3 30
  162.0553 1.9 17
  170.0599 2.9 26
  172.0401 5.2 47
  174.0558 3.9 35
  176.0711 17.2 157
  178.0501 3.6 32
  186.0556 26.9 246
  188.0709 1.1 10
  190.0506 3.5 32
  198.0559 1.6 14
  204.0663 11.2 102
  216.0658 11.8 108
  233.092 2.3 21
  251.1374 1.4 12
//