ACCESSION: MSBNK-Athens_Univ-AU238306
RECORD_TITLE: Sotalol; LC-ESI-QTOF; MS2; CE: Ramp 20.6-30.9 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$EXACT_MASS: 272.11946350
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.6-30.9 eV
AC$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 2.808 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$FOCUSED_ION: BASE_PEAK 273.1262
MS$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: splash10-08gi-0690000000-8a5cdeb233f1546683a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
106.0662 CH14O3S+ 3 106.0658 3.31
107.0734 CH15O3S+ 2 107.0736 -2.5
116.0486 C8H6N+ 3 116.0495 -7.38
117.0564 C8H7N+ 3 117.0573 -7.29
118.0645 C8H8N+ 3 118.0651 -5.54
119.0603 C7H7N2+ 3 119.0604 -0.99
132.0672 C8H8N2+ 3 132.0682 -7.76
133.0753 C8H9N2+ 3 133.076 -5.66
134.0826 C8H10N2+ 3 134.0838 -9.63
135.0863 C7[13]CH10N2+ 1 135.0878 -10.7
161.1061 C10H13N2+ 3 161.1073 -7.48
175.1216 C8H17NO3+ 3 175.1203 7.52
176.1301 C8H18NO3+ 3 176.1281 11.44
177.1329 C7[13]CH18NO3+ 1 177.132 4.71
198.0575 C9H12NO2S+ 2 198.0583 -4.22
213.0687 C9H13N2O2S+ 2 213.0692 -2.62
214.072 C8[13]CH13N2O2S+ 1 214.0731 -5.42
215.0653 C9H13N2O2[34]S+ 1 215.0656 -1.22
255.1161 C12H19N2O2S+ 1 255.1162 -0.16
256.1193 C11[13]CH19N2O2S+ 1 256.1201 -2.85
257.1126 C12H19N2O2[34]S+ 1 257.1125 0.49
273.1266 C12H21N2O3S+ 1 273.1267 -0.4
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
106.0662 6936 25
107.0734 3284 12
116.0486 2656 9
117.0564 4460 16
118.0645 3752 13
119.0603 2404 8
132.0672 5296 19
133.0753 194336 715
134.0826 83024 305
135.0863 7572 27
161.1061 1656 6
175.1216 2244 8
176.1301 61044 224
177.1329 7472 27
198.0575 1872 6
213.0687 271232 999
214.072 32116 118
215.0653 12988 47
255.1161 214708 790
256.1193 30828 113
257.1126 8188 30
273.1266 1436 5
//
