ACCESSION: MSBNK-Eawag_Additional_Specs-ET408201
RECORD_TITLE: SMX_n_282.0188_18.0; LC-ESI-QFT; MS2; CE: 45%; 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 4082

CH$NAME: SMX_n_282.0188_18.0
CH$NAME: N-(5-methylisoxazol-3-yl)-4-nitrobenzenesulfonamide
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₀H₉N₃O₅S
CH$EXACT_MASS: 283.0263
CH$SMILES: CC1=CC(NS(C2=CC=C([N+]([O-])=O)C=C2)(=O)=O)=NO1
CH$IUPAC: InChI=1S/C10H9N3O5S/c1-7-6-10(11-18-7)12-19(16,17)9-4-2-8(3-5-9)13(14)15/h2-6H,1H3,(H,11,12)
CH$LINK: PUBCHEM CID:717516
CH$LINK: INCHIKEY XHJLDAHBWWMCRZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 626159

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 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 18.024 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 282.019
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1075928.875
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$SPLASH: splash10-000i-0900000000-96a7a2327a7bf0e1aaeb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0269 C6H4O- 1 92.0268 1.62
  108.0214 C6H4O2- 1 108.0217 -2.28
  122.025 C6H4NO2- 1 122.0248 1.66
  136.0281 C6H4N2O2- 1 136.0278 2.05
  138.0197 C6H4NO3- 1 138.0197 0.34
  166.0145 C7H4NO4- 1 166.0146 -0.39
  185.9866 C6H4NO4S- 1 185.9867 -0.07
  192.0222 C5H8N2O4S- NA 192.021 6.35
  192.9595 C8HO4S- 1 192.9601 -3.29
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  92.0269 21529.4 14
  108.0214 7750.1 5
  122.025 157580 104
  136.0281 9840.1 6
  138.0197 1502479.8 999
  166.0145 22453.8 14
  185.9866 165883.9 110
  192.0222 2863.9 1
  192.9595 4486.4 2
//