ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00653
RECORD_TITLE: Sotalol; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Sotalol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₀N₂O₃S
CH$EXACT_MASS: 272.11947
CH$SMILES: CC(C)NCC(c1ccc(cc1)NS(=O)(=O)C)O
CH$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$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5063
CH$LINK: COMPTOX DTXSID0023589
CH$LINK: PUBCHEM CID:5253

AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate

MS$FOCUSED_ION: PRECURSOR_M/Z 273.12675
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-053r-0900000000-943fd2d5d938aa51d8d5
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.0380 5249 28
  43.0538 16320 88
  77.0388 2926 16
  79.0543 12645 69
  80.0493 2026 11
  93.0573 3906 21
  106.0652 89800 487
  107.0729 45307 246
  116.0494 24173 131
  117.0571 18595 101
  118.0648 12353 67
  119.0604 8219 45
  132.0679 17266 94
  133.0760 184311 999
  134.0838 30617 166
  176.1305 1592 9
//