ACCESSION: MSBNK-BAFG-CSL2311106517
RECORD_TITLE: Carazolol; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-004r-3900000000-706c15310064aabc68b5
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  44.0589 0.8 28
  56.0537 2.3 82
  58.0705 1.8 64
  63.0507 0.6 21
  65.042 2.4 85
  72.0822 0.5 17
  74.018 4.4 157
  74.0614 0.4 14
  75.0259 8.2 293
  76.0336 2.8 100
  77.0417 16.8 601
  78.0485 1.8 64
  85.0089 0.7 25
  86.0163 2.4 85
  87.024 6.3 225
  88.0186 1.1 39
  88.0314 1 35
  89.0403 18.8 673
  89.0643 0.9 32
  89.0798 0.5 17
  90.0471 1.4 50
  90.0564 0.5 17
  91.057 0.7 25
  98.016 1.7 60
  99.023 1.5 53
  101.0385 6.1 218
  101.058 0.7 25
  102.0325 0.7 25
  102.0469 5.2 186
  102.0659 0.6 21
  103.0544 0.7 25
  110.0152 0.5 17
  111.0229 0.5 17
  112.017 0.5 17
  113.0387 14.1 504
  114.0337 1.9 68
  114.0464 1.5 53
  115.0539 6.5 232
  116.0502 0.8 28
  117.0568 0.8 28
  123.0226 0.8 28
  125.0393 1.5 53
  126.0453 8.4 300
  127.0538 15.6 558
  128.0615 9 322
  129.0453 0.6 21
  130.0406 0.4 14
  137.0385 3.5 125
  138.0463 3.3 118
  139.0544 27.9 999
  139.0963 0.5 17
  140.0489 14.9 533
  140.0678 0.6 21
  141.0544 0.4 14
  149.0392 0.8 28
  150.0456 6 214
  151.0538 2.7 96
  152.0465 0.6 21
  152.059 1.8 64
  153.0584 1.9 68
  154.0652 4.4 157
  161.0362 0.8 28
  162.0448 1 35
  163.0538 8.1 290
  164.0521 6.4 229
  165.0644 3.2 114
  166.0659 4 143
  167.0748 1 35
  176.0575 0.5 17
  177.0567 1 35
  178.0721 0.6 21
  188.0488 0.7 25
  189.0558 1.2 42
  190.0647 5 179
  191.0714 2.8 100
  201.057 0.5 17
//