ACCESSION: MSBNK-BAFG-CSL2311093841
RECORD_TITLE: Celiprolol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0udi-3291000000-fe08e9e162ac2ecc1a55
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  43.0251 3.1 11
  56.0566 123.3 450
  57.0752 11.5 42
  72.0484 26.1 95
  72.0841 5.1 18
  74.0646 208.5 762
  74.0985 26.3 96
  100.0773 109.1 398
  130.1232 9.1 33
  148.0404 20.8 76
  150.0549 3.1 11
  172.0393 4.9 17
  174.0555 7.2 26
  176.071 25.6 93
  178.0508 13.5 49
  186.0561 27.1 99
  189.066 6 21
  190.0488 4.7 17
  198.0566 3.2 11
  204.0666 158.3 578
  209.1292 6.1 22
  215.0828 3.5 12
  216.0665 194.8 712
  233.0931 233.6 853
  247.1432 7.9 28
  251.1221 273.3 999
  262.1553 3.5 12
  263.1397 14.2 51
  264.1714 3.5 12
  277.1555 33.8 123
  282.1802 9.8 35
  289.1556 32.2 117
  306.1825 49.1 179
  307.1668 78.5 286
  324.1921 28.2 103
//