ACCESSION: MSBNK-BAFG-CSL2311093839
RECORD_TITLE: Celiprolol; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0kmi-9640000000-52d25869714b9891ebaf
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  43.0275 6.4 36
  44.0218 2.9 16
  44.0575 2 11
  56.0567 121.8 703
  57.0755 13.2 76
  72.0487 52.1 301
  72.0836 1.9 10
  74.0645 172.9 999
  74.0994 26.4 152
  100.0769 85.9 496
  130.0651 2.2 12
  130.1223 2.2 12
  132.0443 6.1 35
  146.0596 4.6 26
  148.0401 62 358
  148.0723 3 17
  150.055 7.3 42
  158.0603 4.2 24
  160.0396 2.5 14
  160.0762 2.6 15
  162.0179 2.7 15
  170.0596 4 23
  172.0397 5.2 30
  174.0554 7.6 43
  176.071 33.8 195
  178.0496 10.3 59
  186.0555 37.9 218
  188.07 2.3 13
  190.0494 4.4 25
  198.0545 4.4 25
  204.0659 65.4 377
  209.1274 2.7 15
  216.066 69.8 403
  233.0919 34 196
  251.1028 6.4 36
  251.1387 28.9 166
//