MassBank Record: EA017001



 Sotalol; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017001
RECORD_TITLE: Sotalol; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 170

CH$NAME: Sotalol CH$NAME: N-[4-[1-hydroxy-2-(isopropylamino)ethyl]phenyl]methanesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H20N2O3S CH$EXACT_MASS: 272.1195 CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O 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 3930-20-9 CH$LINK: KEGG C07309 CH$LINK: PUBCHEM CID:5253 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5063
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 273.1277 MS$FOCUSED_ION: PRECURSOR_M/Z 273.1267 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4i-0090000000-3fe820b16cdb741dfa3e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 176.1302 C11H16N2+ 1 176.1308 -3.18 213.0702 C9H13N2O2S+ 1 213.0692 4.81 255.1164 C12H19N2O2S+ 1 255.1162 1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 176.1302 24957.5 4 213.0702 16945.1 3 255.1164 5022139.4 999 //