MassBank Record: EA017013



 Sotalol; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017013
RECORD_TITLE: Sotalol; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 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: splash10-053r-0900000000-ade6b1782a916acc1d7e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0385 C6H5+ 1 77.0386 -0.73 79.0542 C6H7+ 1 79.0542 0.17 80.0495 C5H6N+ 1 80.0495 0.18 81.0573 C5H7N+ 1 81.0573 0.36 89.0386 C7H5+ 1 89.0386 0.49 92.0494 C6H6N+ 1 92.0495 -0.28 93.0573 C6H7N+ 1 93.0573 -0.01 106.0652 C7H8N+ 1 106.0651 0.42 107.073 C7H9N+ 1 107.073 0.37 116.0495 C8H6N+ 1 116.0495 0.04 117.0573 C8H7N+ 1 117.0573 0.25 118.0526 C7H6N2+ 1 118.0525 0.77 118.0651 C8H8N+ 1 118.0651 -0.22 119.0604 C7H7N2+ 1 119.0604 0.04 119.0729 C8H9N+ 1 119.073 -0.17 132.0682 C8H8N2+ 1 132.0682 0.15 133.0761 C8H9N2+ 1 133.076 0.42 134.06 C8H8NO+ 1 134.06 -0.6 134.0838 C8H10N2+ 1 134.0838 -0.15 144.0556 C2H12N2O3S+ 1 144.0563 -4.89 161.1077 C10H13N2+ 1 161.1073 2.2 172.9781 C5H3NO4S+ 1 172.9777 2.14 213.0692 C9H13N2O2S+ 1 213.0692 -0.02 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 77.0385 5299.3 8 79.0542 39548.2 60 80.0495 9124 13 81.0573 4173.9 6 89.0386 5421.6 8 92.0494 6387.1 9 93.0573 9403.9 14 106.0652 412479.4 631 107.073 239166.5 366 116.0495 48122.4 73 117.0573 62425.4 95 118.0526 6048.6 9 118.0651 48053.6 73 119.0604 32806.8 50 119.0729 2256.4 3 132.0682 65461.3 100 133.0761 652049.6 999 134.06 18678.6 28 134.0838 63377.2 97 144.0556 14374.1 22 161.1077 2150.8 3 172.9781 1642 2 213.0692 2699.2 4 //