ACCESSION: EA017013
RECORD_TITLE: Sotalol; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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
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$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  77.0385 1 C6H5+ 77.0386 -0.73
  79.0542 1 C6H7+ 79.0542 0.17
  80.0495 1 C5H6N+ 80.0495 0.18
  81.0573 1 C5H7N+ 81.0573 0.36
  89.0386 1 C7H5+ 89.0386 0.49
  92.0494 1 C6H6N+ 92.0495 -0.28
  93.0573 1 C6H7N+ 93.0573 -0.01
  106.0652 1 C7H8N+ 106.0651 0.42
  107.073 1 C7H9N+ 107.073 0.37
  116.0495 1 C8H6N+ 116.0495 0.04
  117.0573 1 C8H7N+ 117.0573 0.25
  118.0526 1 C7H6N2+ 118.0525 0.77
  118.0651 1 C8H8N+ 118.0651 -0.22
  119.0604 1 C7H7N2+ 119.0604 0.04
  119.0729 1 C8H9N+ 119.073 -0.17
  132.0682 1 C8H8N2+ 132.0682 0.15
  133.0761 1 C8H9N2+ 133.076 0.42
  134.06 1 C8H8NO+ 134.06 -0.6
  134.0838 1 C8H10N2+ 134.0838 -0.15
  144.0556 1 C2H12N2O3S+ 144.0563 -4.89
  161.1077 1 C10H13N2+ 161.1073 2.2
  172.9781 1 C5H3NO4S+ 172.9777 2.14
  213.0692 1 C9H13N2O2S+ 213.0692 -0.02
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  77.0385 5299.3 8
  79.0542 39548.2 60
  80.0495 9124 13
  81.0573 4173.9 6
  89.0386 5421.6 8
  92.0494 6387.1 9
  93.0573 9403.9 14
  106.0652 412479.4 631
  107.073 239166.5 366
  116.0495 48122.4 73
  117.0573 62425.4 95
  118.0526 6048.6 9
  118.0651 48053.6 73
  119.0604 32806.8 50
  119.0729 2256.4 3
  132.0682 65461.3 100
  133.0761 652049.6 999
  134.06 18678.6 28
  134.0838 63377.2 97
  144.0556 14374.1 22
  161.1077 2150.8 3
  172.9781 1642 2
  213.0692 2699.2 4
