ACCESSION: MSBNK-BAFG-CSL2311106519
RECORD_TITLE: Carazolol; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 6.882 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$SPLASH: splash10-0173-0900000000-facf42e851b07ba2cffe
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  56.055 22.6 283
  58.0698 6.1 76
  72.0836 4.4 55
  74.0626 7.8 98
  77.0412 3.8 47
  89.0405 4.7 59
  90.0482 1.5 18
  91.0559 1 12
  100.1098 0.9 11
  101.0388 2 25
  102.0466 1 12
  103.0529 1.3 16
  113.0378 3 37
  115.0541 13.6 170
  116.0494 2.3 28
  116.1069 1.7 21
  117.0569 4.5 56
  126.0462 2 25
  127.0545 18 226
  128.0618 44.5 559
  129.0698 23.8 299
  130.0652 2.8 35
  138.0468 0.8 10
  139.0545 71.2 894
  140.0492 25.8 324
  141.0693 5.4 67
  150.0441 0.8 10
  151.0531 7.2 90
  152.062 12.7 159
  153.0578 3.7 46
  154.065 35.3 443
  155.0722 6.5 81
  156.0807 3.9 49
  163.0546 1.5 18
  164.0587 1.7 21
  165.0697 14.2 178
  166.0651 42.8 537
  167.0732 79.5 999
  168.0798 2.8 35
  176.0615 3.5 43
  177.0579 1.9 23
  178.0651 9.3 116
  179.0722 4.3 54
  180.0789 2.6 32
  182.0579 1.4 17
  183.0683 7 87
  190.0649 4.4 55
  191.073 23.2 291
  192.0802 26.5 333
  193.0894 12.3 154
  194.096 1 12
  202.0669 1.4 17
  203.0723 2.7 33
  204.0804 3.8 47
  220.0742 1.7 21
//