ACCESSION: MSBNK-Athens_Univ-AU238303
RECORD_TITLE: Sotalol; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 2.824 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$SPLASH: splash10-001i-0930000000-84476e92126ade2cf9c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0482 C8H6N+ 3 116.0495 -11.05
  117.0564 C8H7N+ 3 117.0573 -7.37
  118.0639 C8H8N+ 3 118.0651 -10.49
  119.0592 C7H7N2+ 3 119.0604 -10.07
  132.0669 C8H8N2+ 3 132.0682 -9.84
  133.075 C8H9N2+ 3 133.076 -7.76
  134.0822 C5H12NO3+ 3 134.0812 7.91
  135.0855 C4[13]CH12NO3+ 1 135.0851 2.85
  161.1062 C10H13N2+ 3 161.1073 -7.02
  175.1213 C8H17NO3+ 3 175.1203 6
  176.1295 C8H18NO3+ 2 176.1281 7.96
  177.1325 C7[13]CH18NO3+ 1 177.132 2.59
  213.0683 C9H13N2O2S+ 2 213.0692 -4.4
  214.0705 C8[13]CH13N2O2S+ 1 214.0731 -12.06
  215.0648 C9H13N2O2[34]S+ 1 215.0656 -3.73
  255.1151 C12H19N2O2S+ 1 255.1162 -4.39
  256.1182 C11[13]CH19N2O2S+ 1 256.1201 -7.41
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  116.0482 6032 12
  117.0564 10272 20
  118.0639 8968 18
  119.0592 3968 8
  132.0669 14576 29
  133.075 492420 999
  134.0822 193392 392
  135.0855 14820 30
  161.1062 3860 7
  175.1213 4136 8
  176.1295 79504 161
  177.1325 10576 21
  213.0683 245864 498
  214.0705 26332 53
  215.0648 9100 18
  255.1151 24880 50
  256.1182 3656 7
//