MassBank Record: UA008703



 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: UA008703
RECORD_TITLE: Sotalol; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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: splash10-0z00000000-1311bca8116a5f9b02f2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.0651 C7H8N+ 1 106.0651 0 107.073 C7H9N+ 1 107.073 0 116.0494 C8H6N+ 1 116.0495 -0.24 117.057 C8H7N+ 1 117.0573 -2.61 118.0655 C8H8N+ 2 118.0651 3.01 132.0681 C8H8N2+ 1 132.0682 -0.41 133.0757 C8H9N2+ 1 133.076 -2.22 134.0596 C8H8NO+ 1 134.06 -3.16 134.0835 C8H10N2+ 1 134.0838 -2.64 191.1213 C8H19N2OS+ 1 191.1213 0 247.9975 C12N4O3+ 1 247.9965 4.23 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 106.0651 24438.2 669 107.073 12943.9 354 116.0494 2530.2 69 117.057 2629.7 71 118.0655 2460.2 67 132.0681 4378.6 119 133.0757 36487.5 999 134.0596 1302.5 35 134.0835 3896.3 106 191.1213 1088.3 29 247.9975 1114.2 30 //