ACCESSION: MSBNK-BAFG-CSL2311106510
RECORD_TITLE: Carazolol; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
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$NAME: Carazolol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₂₂N₂O₂
CH$EXACT_MASS: 298.1681
CH$SMILES: CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12
CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3
CH$LINK: CAS 57775-29-8
CH$LINK: INCHIKEY BQXQGZPYHWWCEB-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 6.882 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 299.1754
MS$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$SPLASH: splash10-014l-2900000000-a4c44472078f11359226
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  56.0559 58.3 515
  58.0706 11 97
  72.0844 24.9 220
  74.0641 48.8 431
  98.097 8.2 72
  100.1127 4.6 40
  115.0536 1.4 12
  116.0489 2 17
  116.1075 51.6 456
  117.0565 1.2 10
  127.0543 2 17
  128.0499 1.5 13
  128.0615 6.2 54
  129.0699 30.9 273
  130.0648 5.3 46
  139.0539 11.1 98
  140.0494 1.8 15
  141.0696 4.6 40
  151.0544 1.6 14
  152.0616 5.7 50
  153.0647 1.2 10
  154.0651 17.1 151
  155.0732 6 53
  156.0815 45.9 406
  165.0695 6.4 56
  166.0655 59.3 524
  167.0742 61.1 540
  168.0812 47.7 422
  176.0631 1.5 13
  177.07 5.9 52
  178.0681 3.4 30
  179.0732 8.5 75
  180.0817 11.2 99
  182.0946 3.4 30
  183.0677 7.8 69
  184.0758 52.6 465
  191.0723 3.7 32
  192.0813 12.3 108
  193.0891 48 424
  194.0968 112.9 999
  196.0759 11.4 100
  203.0742 1.5 13
  204.0815 14.9 131
  205.0888 2.9 25
  207.0677 7.8 69
  210.0913 2 17
  220.0751 4.6 40
  221.0823 4.1 36
  222.0915 9.4 83
//