ACCESSION: MSBNK-UFZ-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$LINK: CHEMSPIDER 5063
CH$LINK: COMPTOX DTXSID0023589

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$SPLASH: splash10-053r-0900000000-39e01c175bcaa13161b8
PK$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$NUM_PEAK: 11
PK$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
//