ACCESSION: MSBNK-BAFG-CSL2311093842
RECORD_TITLE: Celiprolol; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0ab9-9400000000-938299290d9063621124
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  43.0267 3.1 62
  44.0216 14 284
  44.0576 2 40
  56.0563 49.2 999
  57.04 0.8 16
  57.0758 11.6 235
  58.0719 0.5 10
  65.0427 4.5 91
  72.0481 18 365
  72.0891 0.5 10
  74.0634 24.8 503
  74.0999 11 223
  77.0418 16.6 337
  77.0756 0.7 14
  78.0359 1.8 36
  78.0467 0.7 14
  79.0562 0.7 14
  80.0161 1.5 30
  89.04 1.1 22
  90.0345 1.3 26
  91.056 2 40
  92.0511 8.3 168
  100.0769 2 40
  102.0353 1.8 36
  103.0548 5.7 115
  104.0506 6 121
  105.0344 2.8 56
  105.0723 0.5 10
  106.0291 1.7 34
  106.0651 0.7 14
  108.0443 1.3 26
  115.055 5 101
  116.0495 1.8 36
  117.0577 1.3 26
  118.0675 0.6 12
  120.0447 7.6 154
  120.0812 1 20
  127.0536 0.6 12
  128.0507 3.1 62
  130.065 4.8 97
  131.0488 1.3 26
  132.0444 11.3 229
  133.0542 1.6 32
  134.061 0.7 14
  144.0458 1 20
  146.0596 0.7 14
  148.0398 13.3 270
  150.0537 1.7 34
  158.0605 0.8 16
  161.0437 0.5 10
  162.0187 1.9 38
  172.0395 1.1 22
  186.0565 3.8 77
//