ACCESSION: MSBNK-Eawag-EQ325955
RECORD_TITLE: 4-Chlorobenzenesulfonamide; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-004i-9000000000-279f8e0ec6402653dfd1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.13
  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 -0.16
  80.9652 HO3S- 1 80.9652 0.51
  91.019 C6H3O- 1 91.0189 0.57
  93.9604 NO3S- 1 93.9604 -0.19
  111.0009 C6H4Cl- 1 111.0007 1.7
  126.0116 C6H5ClN- 1 126.0116 0.08
  126.9957 C6H4ClO- 1 126.9956 0.74
  189.9737 C6H5ClNO2S- 1 189.9735 1.15
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  61.9706 499573.1 825
  63.9624 227581.7 376
  77.9655 415031.3 686
  78.9734 418523 691
  79.9812 604239.5 999
  80.9652 8183.3 13
  91.019 2532.5 4
  93.9604 53674.1 88
  111.0009 2006.2 3
  126.0116 115596.2 191
  126.9957 31442.1 51
  189.9737 6497.1 10
//