ACCESSION: MSBNK-BAFG-CSL2311106524
RECORD_TITLE: Carazolol; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00n3-1900000000-488d643c12b981b59442
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  56.0555 9.6 152
  58.0709 2.4 38
  58.0815 0.7 11
  65.0417 1.1 17
  72.0835 2.2 34
  74.0182 1.1 17
  74.0639 2.3 36
  75.0246 3.2 50
  77.0412 12.4 197
  78.0485 1.6 25
  87.0248 1.6 25
  89.0402 13.3 211
  90.047 2.5 39
  91.0549 0.8 12
  99.024 0.7 11
  101.0394 5.2 82
  102.0464 3.9 62
  103.0531 0.7 11
  113.0382 10.9 173
  114.0329 1.4 22
  114.0453 1.5 23
  115.0535 14.1 224
  116.0497 2.3 36
  117.0564 4.3 68
  125.0378 1.6 25
  126.0465 5.8 92
  127.0541 24.5 389
  128.0611 35.3 561
  129.0552 1.8 28
  129.0694 2.5 39
  130.0631 1.6 25
  137.0394 1 15
  138.0466 3.8 60
  139.0543 62.8 999
  140.0492 29.1 462
  141.059 2.5 39
  150.0465 2.1 33
  151.0539 8.4 133
  152.0612 8.9 141
  153.0566 3.5 55
  154.0651 23.9 380
  155.0723 2 31
  163.0547 5.4 85
  164.0557 8 127
  165.0692 12.6 200
  166.0647 32.9 523
  167.0729 20 318
  175.0526 0.6 9
  176.0599 1.7 27
  176.0695 0.7 11
  177.0591 2.8 44
  178.0646 4.4 69
  179.0741 0.7 11
  182.0605 1.2 19
  189.0571 0.9 14
  190.065 8.2 130
  191.0728 18 286
  191.0977 0.9 14
  192.0812 4.9 77
  193.0872 0.9 14
  201.0605 0.9 14
  202.0628 0.9 14
  203.0738 1.2 19
  204.0773 0.7 11
//