ACCESSION: MSBNK-BAFG-CSL2311093851
RECORD_TITLE: Celiprolol; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-05fr-9700000000-73af70902dda2dd014be
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  43.0262 4.7 60
  44.0211 12 153
  44.0582 1.4 17
  56.0565 78.2 999
  57.0396 0.9 11
  57.0755 12.9 164
  65.0442 1 12
  72.0488 45.4 579
  72.0851 0.9 11
  74.0642 66.2 845
  74.1001 25.1 320
  77.0422 5.6 71
  91.0546 1.3 16
  92.0513 5.1 65
  100.0768 13.3 169
  102.0342 0.8 10
  103.0556 3.5 44
  104.0503 3.3 42
  105.0353 2 25
  106.0292 1.2 15
  106.0651 0.8 10
  108.0436 1.7 21
  115.0547 4.6 58
  116.0503 1.8 22
  117.0602 1.3 16
  118.066 1.5 19
  120.0444 9.1 116
  120.0814 1.8 22
  127.0556 1 12
  128.0501 4 51
  130.0651 7.7 98
  131.0506 0.9 11
  132.0442 16.6 212
  133.0513 1.4 17
  134.0602 1.8 22
  136.0397 1.1 14
  142.0651 1.2 15
  144.044 1.9 24
  146.0605 2.4 30
  148.04 67.5 862
  148.075 1.2 15
  150.0546 10.3 131
  158.0604 3.4 43
  160.0391 1.2 15
  160.0763 1 12
  162.0192 2.9 37
  162.0542 1 12
  170.0611 1.9 24
  172.0405 3.2 40
  174.056 1.2 15
  176.0712 3.2 40
  178.0484 0.9 11
  186.0556 15.6 199
  190.0494 1.7 21
  204.0653 1.5 19
//