ACCESSION: MSBNK-Eawag-EQ359555
RECORD_TITLE: Benzenesulfonamide; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-002f-9000000000-0946e5e2fe1e446a2710
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 0.19
  63.9625 O2S- 1 63.9624 0.17
  77.9655 NO2S- 1 77.9655 -0.04
  78.9734 HNO2S- 1 78.9733 0.28
  79.9812 H2NO2S- 1 79.9812 0.21
  80.9651 HO3S- 1 80.9652 -0.48
  92.0506 C6H6N- 1 92.0506 0.3
  93.0345 C6H5O- 1 93.0346 -0.63
  93.9604 NO3S- 1 93.9604 -0.19
  156.0127 C6H6NO2S- 1 156.0125 1.2
  156.9966 C6H5O3S- 1 156.9965 0.39
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  61.9706 20560.2 140
  63.9625 11453.4 78
  77.9655 7784 53
  78.9734 45122.5 307
  79.9812 43488.9 296
  80.9651 4428.4 30
  92.0506 146690.1 999
  93.0345 5880 40
  93.9604 27738.3 188
  156.0127 13075.8 89
  156.9966 395.9 2
//