ACCESSION: MSBNK-BAFG-CSL2311093843
RECORD_TITLE: Celiprolol; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-05fr-9500000000-9d8d4f7661b73d7a2fb0
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  43.0247 3.6 54
  44.0221 11.7 175
  44.057 1.8 27
  56.0564 66.5 999
  57.0382 0.8 12
  57.0754 13.4 201
  65.042 2.8 42
  72.0483 27.4 411
  72.0718 1.1 16
  74.0635 39.1 587
  74.0996 20.9 313
  77.0418 12.1 181
  80.0147 0.7 10
  90.0359 1.3 19
  91.0562 2.7 40
  92.0511 9.1 136
  100.0765 4.3 64
  102.0358 1.4 21
  103.0543 4.5 67
  104.05 5.6 84
  105.0342 2.6 39
  105.069 0.9 13
  106.0288 1.5 22
  106.0658 1 15
  108.0463 1.7 25
  115.0545 4.7 70
  116.0502 2.5 37
  117.0574 0.9 13
  118.0659 0.9 13
  120.0444 10.4 156
  120.0806 2.2 33
  127.0541 0.9 13
  128.049 4.1 61
  130.0649 7.4 111
  131.05 1.2 18
  132.0447 17.4 261
  133.0517 1.6 24
  134.0597 1 15
  136.04 1 15
  142.0622 0.7 10
  144.0456 1.4 21
  146.0592 2.1 31
  148.0397 34.7 521
  148.0771 1.2 18
  150.0543 4.3 64
  158.0603 1.3 19
  161.0492 1.2 18
  162.0185 2.9 43
  172.0395 2 30
  186.0556 7.7 115
//