ACCESSION: MSBNK-Eawag-EQ359557
RECORD_TITLE: Benzenesulfonamide; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-03di-9000000000-1255091cd621d19e69fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 0.03
  63.9624 O2S- 1 63.9624 0.02
  65.0397 C5H5- 1 65.0397 0.56
  77.9655 NO2S- 1 77.9655 -0.04
  78.9733 HNO2S- 1 78.9733 -0.1
  79.9574 O3S- 1 79.9574 0.33
  79.9812 H2NO2S- 1 79.9812 -0.04
  80.9651 HO3S- 1 80.9652 -0.48
  92.0506 C6H6N- 1 92.0506 0.08
  93.0346 C6H5O- 1 93.0346 0.02
  93.9604 NO3S- 1 93.9604 -0.5
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  61.9706 53456.6 999
  63.9624 48903.5 913
  65.0397 3052.1 57
  77.9655 7682.4 143
  78.9733 30021.9 561
  79.9574 2039.8 38
  79.9812 12106.1 226
  80.9651 3489 65
  92.0506 15745.9 294
  93.0346 4525.3 84
  93.9604 19945.2 372
//