ACCESSION: MSBNK-Athens_Univ-AU238302
RECORD_TITLE: Sotalol; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 2.875 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$FOCUSED_ION: BASE_PEAK 273.1266
MS$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$SPLASH: splash10-0bt9-0190000000-0f58fb52902bc83b1fde
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0749 C8H9N2+ 3 133.076 -8.75
  134.082 C5H12NO3+ 3 134.0812 5.95
  135.0851 C4[13]CH12NO3+ 1 135.0851 0.3
  176.1293 C11H16N2+ 2 176.1308 -8.42
  177.1324 C10[13]CH16N2+ 1 177.1347 -12.83
  198.0569 C9H12NO2S+ 2 198.0583 -6.96
  213.0682 C9H13N2O2S+ 2 213.0692 -4.96
  214.0709 C8[13]CH13N2O2S+ 1 214.0731 -10.49
  215.0648 C9H13N2O2[34]S+ 1 215.0656 -3.6
  255.1154 C12H19N2O2S+ 1 255.1162 -3.19
  256.1181 C11[13]CH19N2O2S+ 1 256.1201 -7.77
  257.1114 C12H19N2O2[34]S+ 1 257.1125 -4.18
  273.1253 C12H21N2O3S+ 1 273.1267 -5.33
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  133.0749 104348 184
  134.082 40080 70
  135.0851 3504 6
  176.1293 57268 101
  177.1324 9212 16
  198.0569 2868 5
  213.0682 564792 999
  214.0709 49448 87
  215.0648 18376 32
  255.1154 512548 906
  256.1181 64440 113
  257.1114 17360 30
  273.1253 2940 5
//