ACCESSION: MSBNK-Eawag-EQ359554
RECORD_TITLE: Benzenesulfonamide; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3595

CH$NAME: Benzenesulfonamide
CH$NAME: Benzenesulfonimidic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₇NO₂S
CH$EXACT_MASS: 157.01975
CH$SMILES: c1ccc(cc1)S(=N)(=O)O
CH$IUPAC: InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
CH$LINK: CAS 98-10-2
CH$LINK: PUBCHEM CID:7370
CH$LINK: INCHIKEY KHBQMWCZKVMBLN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7092
CH$LINK: COMPTOX DTXSID1059159

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 3.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 190.9282
MS$FOCUSED_ION: PRECURSOR_M/Z 156.0125
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$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$SPLASH: splash10-0006-9100000000-6527e46e10b18337c879
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.13
  61.9884 NO3- 1 61.9884 0.38
  63.9624 O2S- 1 63.9624 -0.14
  77.9655 NO2S- 1 77.9655 -0.68
  78.9733 HNO2S- 1 78.9733 -0.1
  79.9812 H2NO2S- 1 79.9812 0.21
  80.9651 HO3S- 1 80.9652 -0.6
  92.0506 C6H6N- 1 92.0506 0.19
  93.0346 C6H5O- 1 93.0346 -0.09
  93.9604 NO3S- 1 93.9604 -0.5
  156.0126 C6H6NO2S- 1 156.0125 0.62
  156.9966 C6H5O3S- 1 156.9965 0.71
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  61.9706 8822.1 44
  61.9884 1145.7 5
  63.9624 3848.6 19
  77.9655 5549.7 27
  78.9733 30702.5 154
  79.9812 38435.7 193
  80.9651 2678.3 13
  92.0506 198171.2 999
  93.0346 4711.6 23
  93.9604 20385.3 102
  156.0126 62023 312
  156.9966 2032.8 10
//