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MassBank Record: MSBNK-BAFG-CSL2311108486

Sotalol; LC-ESI-QTOF; MS2; 100 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BAFG-CSL2311108486
RECORD_TITLE: Sotalol; LC-ESI-QTOF; MS2; 100 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$NAME: Sotalol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C12H20N2O3S
CH$EXACT_MASS: 272.1195
CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O
CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
CH$LINK: CAS 3930-20-9
CH$LINK: INCHIKEY ZBMZVLHSJCTVON-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 4.583 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 273.1267
MS$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$SPLASH: splash10-056r-9400000000-baae12aee946fd8f119c
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  51.0316 2.8 132
  53.0476 1 47
  65.0454 3 142
  66.0514 0.5 23
  67.048 1.9 89
  77.0435 21.1 999
  78.0404 2 94
  79.0588 9.9 468
  80.0537 6.5 307
  81.061 0.5 23
  89.0421 8 378
  90.0499 2.2 104
  91.0556 3.5 165
  92.0545 1 47
  93.0613 0.7 33
  104.0508 2.2 104
  105.0586 0.7 33
  106.0668 16.1 762
  107.0755 0.5 23
  116.0505 2.2 104
  117.0587 3.9 184
  118.0492 0.5 23
  118.0643 0.5 23
  119.0591 0.7 33
  131.0619 2.3 108
  132.07 2.3 108
  133.0782 1 47
//

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