ACCESSION: MSBNK-Eawag-EQ359553
RECORD_TITLE: Benzenesulfonamide; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0a4l-9800000000-2095bc0961aeee9d0b13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.94
  61.9883 NO3- 1 61.9884 -0.43
  63.9624 O2S- 1 63.9624 -0.29
  77.9654 NO2S- 1 77.9655 -1.06
  78.9733 HNO2S- 1 78.9733 -0.23
  79.9812 H2NO2S- 1 79.9812 -0.04
  80.9651 HO3S- 1 80.9652 -0.48
  92.0506 C6H6N- 1 92.0506 0.19
  93.0345 C6H5O- 1 93.0346 -1.49
  93.9604 NO3S- 1 93.9604 -0.4
  156.0126 C6H6NO2S- 1 156.0125 0.81
  156.9965 C6H5O3S- 1 156.9965 0.01
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  61.9706 1608.5 8
  61.9883 493.7 2
  63.9624 1851.2 9
  77.9654 1496 7
  78.9733 11013.3 55
  79.9812 17518.1 87
  80.9651 622.1 3
  92.0506 183432.6 920
  93.0345 2765 13
  93.9604 5242.6 26
  156.0126 199034.2 999
  156.9965 3210.2 16
//