ACCESSION: MSBNK-BAFG-CSL2311106511
RECORD_TITLE: Carazolol; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-002r-1900000000-c86699449b46715f906d
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  56.0559 6.3 118
  58.0714 2.7 50
  65.0419 2.4 45
  72.0847 1.3 24
  74.0174 1.5 28
  74.063 1.3 24
  75.0259 5 94
  76.0346 1.4 26
  77.041 13.9 261
  78.0494 2.2 41
  86.016 1.2 22
  87.0238 2.4 45
  88.0322 1.6 30
  89.0403 18.6 349
  90.0479 3.2 60
  91.0565 1.2 22
  98.0158 0.8 15
  99.0232 0.6 11
  101.0391 6.4 120
  102.0469 6.3 118
  103.0558 1 18
  113.0386 14.3 269
  114.0388 5.6 105
  115.0539 12.8 240
  116.0497 2 37
  117.0566 2.5 47
  125.0374 2.1 39
  126.0467 8.1 152
  127.054 24 451
  128.061 28.7 539
  129.0446 0.8 15
  129.0718 0.9 16
  130.0659 1.5 28
  137.0375 2.1 39
  138.0457 4 75
  139.0544 53.1 999
  140.0495 27 507
  140.0803 0.8 15
  141.0562 0.8 15
  141.0703 0.7 13
  149.0377 0.5 9
  150.0463 4.6 86
  151.0543 5.7 107
  152.0485 1.5 28
  152.062 3.8 71
  153.0569 3.2 60
  154.065 15.6 293
  155.0669 1.1 20
  163.0541 4.4 82
  164.057 5.9 111
  165.0689 6.6 124
  166.065 21.4 402
  167.0732 8.3 156
  176.0623 1.1 20
  177.0562 2.4 45
  178.0644 2.6 48
  189.0574 1 18
  190.0651 7.5 141
  190.0896 0.8 15
  191.0736 12 225
  192.0804 1.7 31
  202.0654 0.8 15
  203.0719 0.7 13
//