ACCESSION: MSBNK-BAFG-CSL2311106509
RECORD_TITLE: Carazolol; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-004r-2900000000-85fe92136156918733d7
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  56.0543 3.5 87
  58.0704 1.9 47
  58.084 0.5 12
  65.0426 2.9 72
  72.0826 0.9 22
  74.018 2.9 72
  74.0356 0.4 9
  74.0719 0.5 12
  75.0253 8.2 204
  76.0339 2.3 57
  76.0598 0.4 9
  77.0412 15 373
  78.0486 3.1 77
  86.0171 1.7 42
  87.0245 4.7 117
  87.0576 0.4 9
  88.0204 0.8 19
  88.0338 2 49
  89.0406 18.2 453
  90.0486 2.2 54
  91.0555 0.8 19
  98.015 0.8 19
  99.0239 1.7 42
  100.0306 0.8 19
  101.0389 6.8 169
  102.0472 6 149
  103.055 0.9 22
  110.0149 0.4 9
  111.0247 0.5 12
  112.0307 0.5 12
  113.0392 16.4 408
  113.0657 0.9 22
  114.0333 1.3 32
  114.0467 2 49
  115.0543 9.2 229
  116.0493 0.9 22
  117.0584 2 49
  125.0382 1.5 37
  126.0466 8.7 216
  127.0542 20.4 508
  128.0617 20.5 510
  129.0426 0.4 9
  129.0565 0.7 17
  129.0745 0.5 12
  130.0653 0.7 17
  137.0382 3.4 84
  138.0464 5 124
  139.0546 40.1 999
  139.0857 0.6 14
  140.0499 25.5 635
  141.0568 0.8 19
  149.0403 1.2 29
  150.0465 5.5 137
  151.0544 4.9 122
  152.0583 3.7 92
  153.0569 2.9 72
  154.0651 8.2 204
  155.066 0.8 19
  162.0491 1.2 29
  163.0544 7.9 196
  164.0535 8.2 204
  165.0561 1.3 32
  165.0691 3.3 82
  166.0655 12 298
  167.0723 2.9 72
  174.0479 0.7 17
  175.0522 0.6 14
  176.0517 1.1 27
  177.0576 1.7 42
  178.0652 1 24
  182.0634 0.6 14
  188.0474 1.3 32
  189.0605 1.7 42
  190.0657 7.8 194
  191.0727 5.3 132
  191.099 0.4 9
  201.0554 0.5 12
//