ACCESSION: MSBNK-Eawag-EQ359556
RECORD_TITLE: Benzenesulfonamide; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-01r6-9000000000-2b53574f62aeb4b7b870
PK$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 -0.06
  77.9655 NO2S- 1 77.9655 0.22
  78.9733 HNO2S- 1 78.9733 0.03
  79.9574 O3S- 1 79.9574 0.21
  79.9812 H2NO2S- 1 79.9812 0.46
  80.9651 HO3S- 1 80.9652 -0.48
  92.0506 C6H6N- 1 92.0506 0.19
  93.0346 C6H5O- 1 93.0346 0.23
  93.9604 NO3S- 1 93.9604 -0.29
  156.0127 C6H6NO2S- 1 156.0125 1.58
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  61.9706 34173.3 460
  63.9624 21452.4 288
  65.0397 1165.3 15
  77.9655 7989.9 107
  78.9733 45219.1 608
  79.9574 3661.5 49
  79.9812 33076.5 445
  80.9651 4174.3 56
  92.0506 74188.3 999
  93.0346 6217 83
  93.9604 28628.2 385
  156.0127 1901.7 25
//