ACCESSION: MSBNK-UFZ-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$LINK: CHEMSPIDER 5063
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-001i-0910000000-2d42c3b56f68f2b7ff99
PK$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$NUM_PEAK: 13
PK$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
//