ACCESSION: MSBNK-Eawag-EQ326002
RECORD_TITLE: 2-Chlorobenzenesulfonamide; LC-ESI-QFT; MS2; CE: 30; 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 3260

CH$NAME: 2-Chlorobenzenesulfonamide
CH$NAME: 2-chlorobenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆ClNO₂S
CH$EXACT_MASS: 190.98078
CH$SMILES: C1=CC=C(C(=C1)S(=O)(=O)N)Cl
CH$IUPAC: InChI=1S/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)
CH$LINK: CAS 6961-82-6
CH$LINK: PUBCHEM CID:81410
CH$LINK: INCHIKEY JCCBZCMSYUSCFM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 73458
CH$LINK: COMPTOX DTXSID2044979

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 4.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 191.988
MS$FOCUSED_ION: PRECURSOR_M/Z 191.9881
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$SPLASH: splash10-00dr-0900000000-9bd4765295333aceb9ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.37
  59.0491 C3H7O+ 1 59.0491 -0.53
  65.0385 C5H5+ 1 65.0386 -0.87
  75.0227 C6H3+ 1 75.0229 -3.55
  86.9996 C4H4Cl+ 1 86.9996 -0.28
  93.0334 C6H5O+ 1 93.0335 -0.66
  94.0413 C6H6O+ 1 94.0413 -0.6
  101.0152 C5H6Cl+ 1 101.0153 -0.14
  110.9992 C6H4Cl+ 1 110.9996 -4
  111.044 C6H7O2+ 1 111.0441 -0.59
  121.0396 C6H5N2O+ 1 121.0396 -0.65
  126.9945 C6H4ClO+ 1 126.9945 -0.15
  129.0101 C6H6ClO+ 1 129.0102 -0.84
  130.9718 C5H4ClS+ 1 130.9717 1.03
  139.0057 C6H4ClN2+ 1 139.0058 -0.16
  145.9668 CH5ClNO3S+ 1 145.9673 -3.41
  174.9614 C6H4ClO2S+ 1 174.9615 -0.77
  191.9878 C6H7ClNO2S+ 1 191.9881 -1.11
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  50.0152 10983.9 1
  59.0491 9924.5 1
  65.0385 34226 5
  75.0227 52834 8
  86.9996 85384.7 13
  93.0334 212799.6 33
  94.0413 278383.9 43
  101.0152 17984.1 2
  110.9992 163361.7 25
  111.044 871767.5 135
  121.0396 221040.3 34
  126.9945 70421.9 10
  129.0101 558560.5 86
  130.9718 27747.4 4
  139.0057 3555631.5 552
  145.9668 22632.4 3
  174.9614 6426400.4 999
  191.9878 102571.3 15
//