ACCESSION: MSBNK-BAFG-CSL2311106513
RECORD_TITLE: Carazolol; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-014l-1900000000-65ecfd23ebcd70dde7ec
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  56.0563 50.5 483
  58.0706 10 95
  72.0842 11.5 110
  74.0636 29.7 284
  89.0414 1.1 10
  98.0974 2.6 24
  100.1126 3.1 29
  115.0539 4.2 40
  116.0494 2.1 20
  116.1073 14.3 136
  117.058 2.3 22
  127.0541 6.6 63
  128.061 20.5 196
  129.0696 46.6 446
  130.0649 5.8 55
  139.0542 35.3 338
  140.0495 7.5 71
  141.0695 7.8 74
  151.0536 2.8 26
  152.062 13.2 126
  153.0613 2.2 21
  154.0648 24 229
  155.0722 9.3 89
  156.0807 33.3 318
  165.0695 11.4 109
  166.0653 71.3 682
  167.0731 104.3 999
  168.0804 29.1 278
  176.0615 3.1 29
  177.0691 3.5 33
  178.0648 8.6 82
  179.0735 13.8 132
  180.0799 9.8 93
  182.0969 1.1 10
  183.0674 14 134
  184.0753 18.8 180
  191.0728 10.4 99
  192.0804 31.1 297
  193.0884 55.8 534
  194.0966 41.3 395
  196.0768 2.5 23
  203.0736 3.2 30
  204.0808 10.7 102
  205.0875 1.4 13
  207.0678 4 38
  220.0756 4.8 45
  221.0812 1.3 12
  222.0886 1.2 11
//