MassBank Record: EA017006



 Sotalol; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017006
RECORD_TITLE: Sotalol; LC-ESI-ITFT; MS2; CE: 75%; 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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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: splash10-001i-0900000000-f44d2d18cd4dfd9b2756 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.0543 C6H7+ 1 79.0542 0.8 92.0492 C6H6N+ 1 92.0495 -3.1 93.0574 C6H7N+ 1 93.0573 0.96 106.0652 C7H8N+ 1 106.0651 0.7 107.073 C7H9N+ 1 107.073 0.37 116.0496 C8H6N+ 1 116.0495 0.9 117.0573 C8H7N+ 1 117.0573 0.17 118.0526 C7H6N2+ 1 118.0525 0.09 118.0651 C8H8N+ 1 118.0651 -0.13 119.0604 C7H7N2+ 1 119.0604 -0.12 132.0683 C8H8N2+ 2 132.0682 0.99 133.0761 C8H9N2+ 1 133.076 0.87 134.0595 C8H8NO+ 1 134.06 -4.1 134.0839 C8H10N2+ 1 134.0838 0.37 144.0558 C2H12N2O3S+ 1 144.0563 -3.78 176.1308 C11H16N2+ 1 176.1308 -0.28 213.0699 C9H13N2O2S+ 1 213.0692 3.03 255.1223 C11H17N3O4+ 1 255.1214 3.69 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 79.0543 26769.6 19 92.0492 3735.1 2 93.0574 16952.9 12 106.0652 387986.7 289 107.073 245142.9 182 116.0496 46163.7 34 117.0573 80195.7 59 118.0526 3923.3 2 118.0651 71205 53 119.0604 34239.7 25 132.0683 62265.2 46 133.0761 1339494.9 999 134.0595 20715.1 15 134.0839 303786.3 226 144.0558 17547.4 13 176.1308 42095.5 31 213.0699 32930.2 24 255.1223 8389.5 6 //