ACCESSION: MSBNK-Eawag_Additional_Specs-ET403901
RECORD_TITLE: SUL_p_358.1432_10.5; LC-ESI-QFT; MS2; CE: 15%; 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 4039

CH$NAME: SUL_p_358.1432_10.5
CH$NAME: N-[(1-ethyl-1-oxidopyrrolidin-1-ium-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₅H₂₃N₃O₅S
CH$EXACT_MASS: 357.1358
CH$SMILES: CC[N+]1(CCCC1CNC(=O)C2=C(C=CC(=C2)[S](=O)(=O)N)OC)[O-]
CH$IUPAC: InChI=1S/C15H23N3O5S/c1-3-18(20)8-4-5-11(18)10-17-15(19)13-9-12(24(16,21)22)6-7-14(13)23-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,21,22)
CH$LINK: PUBCHEM CID:129318352
CH$LINK: INCHIKEY GODSKNGSDVZJGQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 27524743

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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 10.613 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 358.1433
MS$FOCUSED_ION: PRECURSOR_M/Z 358.1431
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 70901408
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$SPLASH: splash10-0a4i-0009000000-de0aceb1699f02309198
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0573 H10O4+ 1 74.0574 -1.11
  74.0608 C3H8NO+ NA 74.06 9.88
  98.0969 H18O3S+ 2 98.0971 -2.31
  128.1071 C7H14NO+ 2 128.107 1.22
  214.0153 C14H2N2O+ 1 214.0162 -4.04
  278.164 C15H22N2O3+ NA 278.1625 5.45
  297.0907 C13H17N2O4S+ 1 297.0904 1.27
  340.1316 C15H22N3O4S+ 1 340.1326 -2.81
  358.1432 C15H24N3O5S+ 1 358.1431 0.21
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  74.0573 130151.4 1
  74.0608 119156.7 1
  98.0969 261314.1 2
  128.1071 834944.8 7
  214.0153 1153341 9
  278.164 229711 1
  297.0907 190626.1 1
  340.1316 209112.6 1
  358.1432 117488024 999
//