ACCESSION: MSBNK-BAFG-CSL2311106518
RECORD_TITLE: Carazolol; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-002r-6900000000-043b15fe61fd5a24259e
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  44.0576 0.7 39
  56.0547 2 112
  58.0715 1.8 101
  63.0565 0.4 22
  65.0425 2.9 163
  73.0124 0.6 33
  74.0184 6.4 361
  75.0267 10.3 581
  76.0338 2.8 158
  77.0412 13.9 784
  78.0495 1.7 95
  85.0091 0.8 45
  86.0164 4.8 270
  86.045 0.5 28
  87.0249 7.7 434
  88.0196 1 56
  88.0332 2.6 146
  89.0411 17.7 999
  90.0483 1 56
  98.0161 2.2 124
  99.0244 1.9 107
  100.0308 0.6 33
  101.0392 4.5 253
  102.0326 0.6 33
  102.0476 4.8 270
  103.0563 0.4 22
  110.0167 1.2 67
  111.0257 0.7 39
  112.0334 0.6 33
  113.0391 11.1 626
  114.0329 1.4 79
  114.0468 1.4 79
  115.0548 4.7 265
  116.0511 0.5 28
  117.0576 0.4 22
  123.0242 0.4 22
  125.0368 0.8 45
  125.0451 0.4 22
  126.0466 8 451
  127.0547 8 451
  128.0497 2.3 129
  128.0625 4.6 259
  137.039 3.1 174
  138.048 2.4 135
  139.0548 15.6 880
  139.0771 0.7 39
  140.0502 7.8 440
  149.0425 0.9 50
  150.0462 3.1 174
  151.0547 1.6 90
  152.0537 1.5 84
  153.0578 1.2 67
  154.0655 1.6 90
  161.0383 0.9 50
  162.046 1.5 84
  163.0542 7.1 400
  164.0535 4.5 253
  165.0638 1.5 84
  166.0671 2 112
  174.0477 0.5 28
  175.0496 0.5 28
  176.0493 0.6 33
  177.0588 0.5 28
  188.0488 1.3 73
  189.0574 1.4 79
  190.0662 2.8 158
  191.0731 0.6 33
//