ACCESSION: MSBNK-BAFG-CSL2311108480
RECORD_TITLE: Sotalol; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0a59-1900000000-e880a3156044fffa6622
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  67.0494 1.3 15
  77.043 8.8 105
  78.0379 1.1 13
  79.0588 17.1 204
  80.054 5.3 63
  81.0619 1.6 19
  89.0419 4.7 56
  90.0498 1.8 21
  91.0564 2.7 32
  92.0505 1.4 16
  93.0607 2.9 34
  104.051 1.2 14
  106.0671 83.7 999
  107.0744 19.8 236
  116.0505 18.8 224
  117.0588 12.7 151
  118.0656 9.4 112
  119.0608 5.1 60
  131.063 1.6 19
  132.0691 14 167
  133.0772 61.8 737
  134.0857 3.2 38
//