ACCESSION: MSBNK-BAFG-CSL2311106514
RECORD_TITLE: Carazolol; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0173-0900000000-3355d6687fcaf35c77dc
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  56.0551 14.7 188
  58.0707 4.2 53
  65.0435 1 12
  72.0836 3.2 41
  74.0625 4.5 57
  75.0265 1.3 16
  77.0413 6.3 80
  87.0248 1.1 14
  89.0398 9.8 125
  90.0475 2.1 26
  91.0548 1.7 21
  100.112 0.9 11
  101.0384 4.2 53
  102.0462 2.6 33
  103.0546 1.2 15
  113.0384 7.3 93
  114.0452 1.4 17
  115.0545 15.8 202
  116.0515 2.9 37
  116.1086 0.8 10
  117.0572 4.1 52
  126.0465 4.6 58
  127.0542 25.1 321
  128.0615 46.2 592
  129.0698 8.2 105
  130.0638 2.2 28
  138.0458 1.8 23
  139.0547 77.9 999
  140.0495 31.2 400
  141.0583 1.7 21
  141.0695 1.5 19
  150.0476 2.5 32
  151.0546 8.6 110
  152.0618 11.9 152
  153.0578 2.9 37
  154.0651 33.7 432
  155.0725 3.5 44
  156.0794 1.9 24
  163.0544 2.8 35
  164.0591 5.6 71
  165.0698 16.1 206
  166.0653 31.2 400
  166.1024 1.3 16
  167.0727 60.1 770
  176.0622 2.5 32
  177.057 2.4 30
  178.0644 8.1 103
  179.0726 2.8 35
  180.0831 0.9 11
  182.0593 1.7 21
  183.068 2.6 33
  190.065 4.9 62
  191.0733 24.4 312
  192.0809 16.8 215
  193.089 4 51
  202.0641 1.3 16
  203.0727 2.3 29
  204.0811 2.5 32
//