ACCESSION: MSBNK-Eawag-EQ325954
RECORD_TITLE: 4-Chlorobenzenesulfonamide; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Vogler B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3259

CH$NAME: 4-Chlorobenzenesulfonamide
CH$NAME: 4-chlorobenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆ClNO₂S
CH$EXACT_MASS: 190.98078
CH$SMILES: C1=CC(=CC=C1S(=O)(=O)N)Cl
CH$IUPAC: InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
CH$LINK: CAS 98-64-6
CH$LINK: PUBCHEM CID:21513958
CH$LINK: INCHIKEY HHHDJHHNEURCNV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60188
CH$LINK: COMPTOX DTXSID6052661

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 5.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.9738
MS$FOCUSED_ION: PRECURSOR_M/Z 189.9735
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 1.9.6

PK$SPLASH: splash10-004i-9300000000-4636017a2136fe8e0e8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.29
  63.9624 O2S- 1 63.9624 -0.14
  77.9655 NO2S- 1 77.9655 0.09
  78.9734 HNO2S- 1 78.9733 0.15
  79.9812 H2NO2S- 1 79.9812 -0.04
  80.9652 HO3S- 1 80.9652 -0.1
  93.9604 NO3S- 1 93.9604 0.13
  111.0007 C6H4Cl- 1 111.0007 0.35
  126.0116 C6H5ClN- 1 126.0116 0.23
  126.9957 C6H4ClO- 1 126.9956 0.35
  189.9736 C6H5ClNO2S- 1 189.9735 0.42
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  61.9706 241849.7 389
  63.9624 100616.8 161
  77.9655 318760 512
  78.9734 319961.9 514
  79.9812 620914.9 999
  80.9652 5148.5 8
  93.9604 38644.4 62
  111.0007 2556.5 4
  126.0116 529855.3 852
  126.9957 58999 94
  189.9736 44969.2 72
//