ACCESSION: MSBNK-Athens_Univ-AU238304
RECORD_TITLE: Sotalol; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 2.856 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$FOCUSED_ION: BASE_PEAK 273.1263
MS$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$SPLASH: splash10-001i-0900000000-9c3e63e08070b7f4c19a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.049 C8H6N+ 3 116.0495 -3.9
  117.0562 C8H7N+ 3 117.0573 -9.27
  118.064 C8H8N+ 3 118.0651 -9.47
  119.0596 C7H7N2+ 3 119.0604 -6.44
  131.0593 C8H7N2+ 3 131.0604 -8.02
  132.0667 C5H10NO3+ 3 132.0655 8.88
  133.0751 C8H9N2+ 3 133.076 -6.94
  134.0818 C5H12NO3+ 3 134.0812 4.85
  135.0859 C4[13]CH12NO3+ 1 135.0851 5.78
  161.1063 C10H13N2+ 3 161.1073 -6.25
  175.1208 C8H17NO3+ 3 175.1203 2.7
  176.1292 C8H18NO3+ 2 176.1281 6.3
  177.1328 C7[13]CH18NO3+ 1 177.132 4.18
  213.0681 C12H9N2O2+ 2 213.0659 10.55
  214.0705 C11[13]CH9N2O2+ 1 214.0698 3.33
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  116.049 8768 34
  117.0562 11228 44
  118.064 8392 33
  119.0596 4800 19
  131.0593 1432 5
  132.0667 24504 97
  133.0751 251020 999
  134.0818 70852 281
  135.0859 6060 24
  161.1063 2360 9
  175.1208 1892 7
  176.1292 10860 43
  177.1328 1288 5
  213.0681 10076 40
  214.0705 1420 5
//