ACCESSION: MSBNK-BAFG-CSL2311093849
RECORD_TITLE: Celiprolol; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0adi-9200000000-3d240f921c9e9d12ec89
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  43.0267 4.2 134
  44.0213 14.3 459
  44.0594 2.4 77
  56.0562 31.1 999
  57.0391 0.6 19
  57.0756 9.6 308
  58.0708 0.5 16
  65.0429 5.2 167
  72.0476 6.5 208
  74.0639 11.3 362
  74.0997 5.7 183
  75.0263 0.5 16
  77.0419 22.2 713
  77.075 0.7 22
  78.0367 3.1 99
  79.0462 0.4 12
  79.0575 0.5 16
  80.0153 2.1 67
  80.0552 0.6 19
  89.04 1.8 57
  90.0369 1.2 38
  91.0563 1.9 61
  92.0517 4.5 144
  100.0764 0.9 28
  101.0396 0.5 16
  102.0345 0.8 25
  102.0479 0.6 19
  103.0553 3.8 122
  104.051 4.3 138
  105.0342 2 64
  106.0303 1.6 51
  106.065 0.8 25
  108.0451 0.9 28
  115.0539 3.7 118
  116.051 1 32
  117.0624 0.8 25
  120.0447 1.8 57
  127.0574 0.5 16
  128.0497 0.9 28
  130.0668 1.6 51
  132.0456 3.2 102
  133.0531 0.8 25
  148.0392 1.5 48
  162.0207 0.6 19
  186.0546 0.5 16
//