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MassBank Record: MSBNK-BAFG-CSL2311108475

Sotalol; LC-ESI-QTOF; MS2; 70 V

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

ACCESSION: MSBNK-BAFG-CSL2311108475
RECORD_TITLE: Sotalol; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0a7i-4900000000-737febeadf9985fdfaec
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0444 1.4 33
  66.0556 0.6 14
  67.0461 1.3 31
  77.0438 12.7 307
  78.0375 1.3 31
  79.0591 14.7 356
  80.0543 6.3 152
  81.0615 1.7 41
  89.042 6.5 157
  90.049 1.9 46
  91.058 3.4 82
  92.052 2.5 60
  93.0609 2.4 58
  104.0499 1.5 36
  105.0515 0.5 12
  105.0608 0.4 9
  106.0667 41.2 999
  107.0737 9.2 223
  116.0502 11.1 269
  117.0577 9.6 232
  118.0606 5.5 133
  119.0608 3.3 80
  131.0616 2.1 50
  132.0684 8.8 213
  133.077 19.6 475
//

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