ACCESSION: MSBNK-BAFG-CSL2311093853
RECORD_TITLE: Celiprolol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0zmi-4394000000-b2a579ae49756bb91914
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  43.0264 3.7 23
  44.0214 2 12
  56.0566 77.9 486
  57.0753 9.4 58
  72.0485 25.4 158
  72.0843 2.8 17
  74.0646 136.6 852
  74.1 20.4 127
  100.077 61.6 384
  130.1233 10.1 63
  132.044 3.1 19
  146.0612 3.1 19
  148.0398 28.7 179
  148.0767 2 12
  150.0547 3 18
  158.0598 2.8 17
  160.0742 1.6 9
  170.0611 2.1 13
  172.0391 3.4 21
  174.0555 5.4 33
  176.0709 18.4 114
  178.0497 8 49
  186.0547 21.2 132
  189.0652 2.9 18
  190.051 3.3 20
  198.0548 2.7 16
  204.0666 75 468
  209.1283 2.9 18
  215.0841 2.2 13
  216.0666 88.4 551
  233.093 109.9 686
  247.1444 5.4 33
  251.1218 160 999
  262.1549 3.1 19
  263.1393 14.2 88
  264.1721 2.6 16
  277.1557 30.3 189
  282.182 8.7 54
  289.156 33.2 207
  306.1827 99 618
  307.1664 108.7 678
  324.1926 85 530
//