ACCESSION: MSBNK-Athens_Univ-AU238305
RECORD_TITLE: Sotalol; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2383

CH$NAME: Sotalol
CH$NAME: N-[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₀N₂O₃S
CH$EXACT_MASS: 272.1194635
CH$SMILES: CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
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 959-24-0
CH$LINK: CHEBI 63622
CH$LINK: KEGG C07309
CH$LINK: PUBCHEM CID:5253
CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5063
CH$LINK: COMPTOX DTXSID0023589

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.831 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 273.126
MS$FOCUSED_ION: PRECURSOR_M/Z 273.1267
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0900000000-22f36e5292833cc3fd06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0488 C8H6N+ 3 116.0495 -5.83
  117.0562 C8H7N+ 3 117.0573 -9.71
  118.0531 CH12NO3S+ 3 118.0532 -1.44
  118.0641 C8H8N+ 3 118.0651 -9.08
  119.0595 C7H7N2+ 3 119.0604 -7.47
  120.0639 C4H10NO3+ 1 120.0655 -13.53
  131.0597 C8H7N2+ 3 131.0604 -5.34
  132.0669 C8H8N2+ 3 132.0682 -10.11
  133.0749 C8H9N2+ 3 133.076 -8.28
  134.0595 C8H8NO+ 1 134.06 -4.01
  134.0803 C7[13]CH9N2+ 1 134.0799 2.85
  135.0855 C6H15OS+ 1 135.0838 12.58
  144.0549 C2H12N2O3S+ 3 144.0563 -10.12
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  116.0488 8104 60
  117.0562 11320 84
  118.0531 2344 17
  118.0641 7360 54
  119.0595 5204 38
  120.0639 772 5
  131.0597 3152 23
  132.0669 27796 207
  133.0749 133696 999
  134.0595 2432 18
  134.0803 18548 138
  135.0855 1476 11
  144.0549 888 6
//