ACCESSION: MSBNK-BAFG-CSL2311106516
RECORD_TITLE: Carazolol; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-014i-1900000000-7ff20293070a16300e7f
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  44.058 1.2 10
  56.0552 37.8 343
  58.0703 7.6 69
  72.0839 7.8 70
  74.0631 16.2 147
  77.0416 1.9 17
  89.0394 2.7 24
  100.1115 1.4 12
  103.0542 1.3 11
  113.0373 1.3 11
  115.0543 11.6 105
  116.0504 2.5 22
  116.1073 5.6 50
  117.0575 3.9 35
  126.047 1.3 11
  127.0542 13.2 119
  128.0619 35.6 323
  129.0702 37.9 344
  130.0648 4.6 41
  139.0548 61.5 559
  140.0502 19.2 174
  141.0691 7.3 66
  151.0553 5.6 50
  152.0617 16.4 149
  153.0609 3.8 34
  154.0652 30.9 280
  155.0731 10.5 95
  156.0811 14.2 129
  165.0705 15.1 137
  166.066 54.8 498
  167.0733 109.9 999
  168.0807 19.3 175
  176.062 3.6 32
  177.0651 2.6 23
  178.0656 10.4 94
  179.0732 11.1 100
  180.0805 5.7 51
  182.0595 1.4 12
  183.068 9.5 86
  184.0763 4.3 39
  190.0652 2.3 20
  191.0736 18.9 171
  192.0813 33.7 306
  193.0882 34 309
  194.0967 9.3 84
  203.0732 4.9 44
  204.0816 7 63
  220.0766 3.1 28
//