ACCESSION: MSBNK-BAFG-CSL2311093848
RECORD_TITLE: Celiprolol; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0ab9-9300000000-e3c55824ef3489e6cdc2
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  43.0287 3 76
  44.0218 15.7 400
  44.0578 1 25
  56.0555 39.2 999
  57.0398 1.1 28
  57.0759 9.8 249
  58.0697 0.4 10
  65.0426 6 152
  72.0478 10.3 262
  72.0635 0.7 17
  72.0837 0.4 10
  74.0632 16.2 412
  74.0991 7.6 193
  75.0278 0.4 10
  77.0416 21.3 542
  77.0694 0.4 10
  78.0358 3.4 86
  79.0577 1 25
  80.0155 2.2 56
  80.0498 0.8 20
  81.0367 0.7 17
  89.0403 2 50
  90.0359 1.5 38
  91.0565 2.2 56
  92.0507 7.1 180
  100.0756 1.2 30
  101.038 0.5 12
  102.0353 1 25
  103.0551 4.6 117
  104.0497 5.3 135
  105.0327 2.2 56
  105.0703 0.6 15
  106.0288 1.7 43
  106.0656 0.7 17
  108.0452 1.2 30
  115.0538 3.9 99
  116.0491 2 50
  117.0574 1.1 28
  118.0648 0.5 12
  120.0448 3.6 91
  120.0813 0.7 17
  127.0542 0.5 12
  128.0479 1.7 43
  130.0648 3.6 91
  131.0467 0.6 15
  132.0444 7.6 193
  133.0529 1 25
  146.0591 0.7 17
  148.0386 4.6 117
  162.0184 1.5 38
  172.0378 1 25
  186.0539 0.9 22
//