ACCESSION: MSBNK-Eawag-EA017011
RECORD_TITLE: Sotalol; LC-ESI-ITFT; MS2; CE: 60%; 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
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 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$SPLASH: splash10-001i-0910000000-0ef0a4777ff5e99c8462
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.21
  93.0573 C6H7N+ 1 93.0573 0.32
  106.0652 C7H8N+ 1 106.0651 0.23
  107.073 C7H9N+ 1 107.073 0.09
  116.0495 C8H6N+ 1 116.0495 0.12
  117.0573 C8H7N+ 1 117.0573 0.08
  118.0652 C8H8N+ 1 118.0651 0.21
  119.0604 C7H7N2+ 1 119.0604 -0.12
  132.0682 C8H8N2+ 1 132.0682 0.08
  133.0761 C8H9N2+ 1 133.076 0.49
  134.0839 C8H10N2+ 1 134.0838 0.08
  144.056 C2H12N2O3S+ 1 144.0563 -2.18
  161.1073 C10H13N2+ 1 161.1073 -0.28
  175.1232 C11H15N2+ 1 175.123 1.17
  176.1308 C11H16N2+ 1 176.1308 0.23
  198.0584 C9H12NO2S+ 1 198.0583 0.58
  213.0693 C9H13N2O2S+ 1 213.0692 0.26
  255.116 C12H19N2O2S+ 1 255.1162 -0.8
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  79.0542 6275.2 5
  93.0573 3219.1 2
  106.0652 144732.6 130
  107.073 75679 68
  116.0495 15879 14
  117.0573 27469.4 24
  118.0652 36312.2 32
  119.0604 14604.1 13
  132.0682 16136.3 14
  133.0761 1111223.5 999
  134.0839 391017.9 351
  144.056 4060.1 3
  161.1073 5738.8 5
  175.1232 9219.3 8
  176.1308 192002.6 172
  198.0584 1908.9 1
  213.0693 321006.3 288
  255.116 16456.1 14
//