ACCESSION: MSBNK-BAFG-CSL2311093844
RECORD_TITLE: Celiprolol; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0a6r-9100000000-91f4e31f306aa5df7635
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  43.0259 1.9 83
  44.0223 14.2 624
  44.0588 1.5 66
  52.0249 0.4 17
  56.0557 22.7 999
  57.076 7 308
  58.0705 0.8 35
  65.0433 3.9 171
  72.0476 3.4 149
  74.0634 7.3 321
  74.0843 0.5 22
  74.0996 3.6 158
  75.0258 0.6 26
  77.0418 19.4 853
  77.075 0.5 22
  78.0366 2.5 110
  78.0596 0.4 17
  79.0574 0.4 17
  80.0161 1.8 79
  80.0523 0.5 22
  81.0364 0.5 22
  89.0397 1.8 79
  90.0367 1.1 48
  91.0556 1.2 52
  92.0512 1.8 79
  101.0394 0.5 22
  102.0335 0.8 35
  102.0478 0.7 30
  103.0567 1.9 83
  104.0496 2.4 105
  105.0337 0.9 39
  106.0286 1.5 66
  108.0434 0.6 26
  115.0545 2.2 96
  116.05 0.8 35
  117.0601 0.6 26
  120.0437 0.6 26
  128.0487 0.4 17
  130.0643 0.6 26
  132.0442 1 44
  133.0517 0.4 17
//