ACCESSION: MSBNK-Eawag_Additional_Specs-ET408001
RECORD_TITLE: SMX/SMZ_n_200.9972_14.1; LC-ESI-QFT; MS2; CE: 80%; R=17500; [M-H]-
DATE: 2020.12.17
AUTHORS: B. Clerc, R. Gulde, B. Lauper [com], C. McArdell, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2020
PUBLICATION: Gulde et al. 2020, Formation of transformation products during ozonation of secondary wastewater effluent and their fate in post-treatment: From laboratory- to full-scale, Water Research
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4080

CH$NAME: SMX/SMZ_n_200.9972_14.1
CH$NAME: 4-nitrobenzenesulfonamide
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₆H₆N₂O₄S
CH$EXACT_MASS: 202.0048
CH$SMILES: NS(C1=CC=C([N+]([O-])=O)C=C1)(=O)=O
CH$IUPAC: InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H,(H2,7,11,12)
CH$LINK: PUBCHEM CID:22784
CH$LINK: INCHIKEY QWKKYJLAUWFPDB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21360

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME C18 Atlantis T3 5 um, 3x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 260/40 at 0 min, 260/40 at 5 min, 15/285 at 20 min, 15/285 at 29 min, 260/40 at 29.5 min, 260/40 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.055 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 91.0037
MS$FOCUSED_ION: PRECURSOR_M/Z 200.9976
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1085269
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 2.99.2

PK$SPLASH: splash10-052r-0900000000-c6508955d261645580dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.9656 NO2S- 1 77.9655 0.83
  107.0377 C6H5NO- 1 107.0377 0.37
  108.0217 C6H4O2- 1 108.0217 0.55
  137.0356 C6H5N2O2- 1 137.0357 -0.56
  138.0197 C6H4NO3- 1 138.0197 0.34
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  77.9656 14328.2 93
  107.0377 116326.2 759
  108.0217 4272.5 27
  137.0356 153054.5 999
  138.0197 2235.7 14
//