ACCESSION: MSBNK-BAFG-CSL2311106522
RECORD_TITLE: Carazolol; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-002r-8900000000-236ba2e7cac6aad1be14
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  44.0666 0.5 36
  56.0541 0.9 65
  58.0696 0.8 57
  64.0332 0.5 36
  65.0425 2.8 202
  73.0119 0.7 50
  74.0179 8.2 593
  74.037 0.4 28
  75.026 8.9 644
  76.0327 3.2 231
  76.0455 0.4 28
  77.0411 12.1 875
  78.0488 1.6 115
  85.0088 1.5 108
  86.0173 5.8 419
  86.0395 0.4 28
  87.0237 7.7 557
  87.0668 0.5 36
  88.0272 2.9 209
  89.04 13.8 999
  90.0469 1 72
  91.053 0.4 28
  98.0156 3.5 253
  99.0239 2.1 152
  100.032 0.6 43
  101.0387 2.7 195
  102.0456 4.8 347
  103.052 0.6 43
  110.0137 1.4 101
  111.023 1.2 86
  112.0328 1.4 101
  113.0387 9.2 666
  113.0618 0.5 36
  114.0344 1.3 94
  114.0462 0.6 43
  115.0548 3.2 231
  123.0098 0.4 28
  125.0401 1 72
  126.0458 6.5 470
  127.0539 5.6 405
  128.0485 1 72
  128.0602 2.1 152
  137.0381 4.6 333
  138.0439 2.5 180
  139.054 9.3 673
  140.0499 4.6 333
  150.0469 2.8 202
  151.0542 0.8 57
  152.0487 0.5 36
  153.057 0.6 43
  154.0634 1 72
  161.0377 0.8 57
  162.0473 1.6 115
  163.0544 4.4 318
  164.0507 2.7 195
  166.0637 0.8 57
  175.0447 0.7 50
  176.0473 0.4 28
  188.0514 1.2 86
  189.057 0.5 36
  190.0648 1.3 94
//