ACCESSION: MSBNK-Eawag-EA017006
RECORD_TITLE: Sotalol; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-001i-0900000000-f44d2d18cd4dfd9b2756
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 0.8
  92.0492 C6H6N+ 1 92.0495 -3.1
  93.0574 C6H7N+ 1 93.0573 0.96
  106.0652 C7H8N+ 1 106.0651 0.7
  107.073 C7H9N+ 1 107.073 0.37
  116.0496 C8H6N+ 1 116.0495 0.9
  117.0573 C8H7N+ 1 117.0573 0.17
  118.0526 C7H6N2+ 1 118.0525 0.09
  118.0651 C8H8N+ 1 118.0651 -0.13
  119.0604 C7H7N2+ 1 119.0604 -0.12
  132.0683 C8H8N2+ 2 132.0682 0.99
  133.0761 C8H9N2+ 1 133.076 0.87
  134.0595 C8H8NO+ 1 134.06 -4.1
  134.0839 C8H10N2+ 1 134.0838 0.37
  144.0558 C2H12N2O3S+ 1 144.0563 -3.78
  176.1308 C11H16N2+ 1 176.1308 -0.28
  213.0699 C9H13N2O2S+ 1 213.0692 3.03
  255.1223 C11H17N3O4+ 1 255.1214 3.69
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  79.0543 26769.6 19
  92.0492 3735.1 2
  93.0574 16952.9 12
  106.0652 387986.7 289
  107.073 245142.9 182
  116.0496 46163.7 34
  117.0573 80195.7 59
  118.0526 3923.3 2
  118.0651 71205 53
  119.0604 34239.7 25
  132.0683 62265.2 46
  133.0761 1339494.9 999
  134.0595 20715.1 15
  134.0839 303786.3 226
  144.0558 17547.4 13
  176.1308 42095.5 31
  213.0699 32930.2 24
  255.1223 8389.5 6
//