MassBank Record: EA017010



 Sotalol; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017010
RECORD_TITLE: Sotalol; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 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: splash10-03e9-0690000000-94ba050da9e6a24f29b1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.065 C7H8N+ 1 106.0651 -0.71 107.0729 C7H9N+ 1 107.073 -0.29 116.0496 C8H6N+ 1 116.0495 1.5 117.0572 C8H7N+ 1 117.0573 -1.2 118.0651 C8H8N+ 1 118.0651 -0.47 119.0602 C7H7N2+ 1 119.0604 -1.47 132.0676 C8H8N2+ 1 132.0682 -4.69 133.076 C8H9N2+ 1 133.076 -0.26 134.0838 C8H10N2+ 1 134.0838 -0.59 161.964 C7NO2S+ 1 161.9644 -2.44 175.1229 C11H15N2+ 1 175.123 -0.31 176.1308 C11H16N2+ 1 176.1308 -0.11 198.0584 C9H12NO2S+ 1 198.0583 0.63 213.0693 C9H13N2O2S+ 1 213.0692 0.3 255.1162 C12H19N2O2S+ 1 255.1162 -0.06 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 106.065 38801 30 107.0729 17950.2 14 116.0496 2902.7 2 117.0572 11259.6 8 118.0651 13522.2 10 119.0602 4330.4 3 132.0676 2284.8 1 133.076 637453 505 134.0838 192561 152 161.964 1650.3 1 175.1229 8732.5 6 176.1308 301536.9 239 198.0584 6794.4 5 213.0693 1259380.9 999 255.1162 430899 341 //