ACCESSION: MSBNK-BAFG-CSL2311106512
RECORD_TITLE: Carazolol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00xv-2920000000-eec2b8b44d7c46e71f7d
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  56.0559 42.3 324
  58.0699 9.6 73
  72.0845 34.5 264
  74.0638 53.6 410
  98.0973 22.9 175
  100.1123 5.2 39
  116.1078 130.3 999
  128.0615 3.3 25
  129.0706 13.9 106
  130.0659 3.4 26
  139.0547 5.9 45
  141.0698 1.9 14
  152.0629 2.5 19
  154.066 9.4 72
  155.0726 2.4 18
  156.0814 28.1 215
  165.0697 3 23
  166.066 29.7 227
  167.0749 23.5 180
  168.0816 31.2 239
  177.0703 2.5 19
  178.0711 1.9 14
  179.0737 4.8 36
  180.0809 8.4 64
  182.0605 1.7 13
  182.0979 2.7 20
  183.0678 7.6 58
  184.0763 82.6 633
  191.0736 2 15
  192.0815 9.3 71
  193.0892 21.2 162
  194.0972 114.5 877
  196.0756 40.4 309
  204.0812 10.4 79
  205.089 2.7 20
  207.0693 6.3 48
  210.0906 5.9 45
  220.0776 2.8 21
  221.0848 2.5 19
  222.0912 81 621
  257.128 3.3 25
  299.1748 55.1 422
//