MassBank Record: UA008702



 Sotalol; LC-ESI-ITFT; MS2; CE: 60%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA008702
RECORD_TITLE: Sotalol; LC-ESI-ITFT; MS2; CE: 60%; R=30000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 87

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$EXACT_MASS: 272.1195 CH$SMILES: CC(C)NCC(c1ccc(cc1)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 959-24-0 CH$LINK: CHEBI 63622 CH$LINK: KEGG C07309 CH$LINK: PUBCHEM CID:5253 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5063
AC$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 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.962 min AC$CHROMATOGRAPHY: SOLVENT A water AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 273.1267 MS$FOCUSED_ION: PRECURSOR_M/Z 273.1267 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0
PK$SPLASH: splash10-0z30000000-b3a67ffec19300cb5f23 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 86.0111 C2H2N2O2+ 1 86.0111 0 89.0985 H15N3S+ 1 89.0981 4.14 106.0651 C7H8N+ 1 106.0651 0 107.0731 C7H9N+ 2 107.073 1.64 117.0574 C8H7N+ 1 117.0573 0.72 118.0652 C8H8N+ 1 118.0651 0.69 133.0759 C8H9N2+ 1 133.076 -1.3 134.0836 C8H10N2+ 1 134.0838 -1.5 165.9713 C7H2O3S+ 1 165.9719 -3.71 176.1308 C11H16N2+ 1 176.1308 0 183.0191 C10H3N2O2+ 1 183.0189 1.05 184.0751 C12H10NO+ 1 184.0757 -3.17 213.0701 C9H13N2O2S+ 1 213.0692 4.26 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 86.0111 1640.3 21 89.0985 1343 17 106.0651 8240.1 109 107.0731 4988.8 66 117.0574 1411.5 18 118.0652 2662 35 133.0759 75080.8 999 134.0836 33833.4 450 165.9713 1154.4 15 176.1308 9863.7 131 183.0191 1172.2 15 184.0751 1516.1 20 213.0701 15978.9 212 //