ACCESSION: MSBNK-Eawag_Additional_Specs-ET403501
RECORD_TITLE: ROS_p_352.1124_22.0; 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 4035

CH$NAME: ROS_p_352.1124_22.0
CH$NAME: N-(4-(4-Fluorophenyl)-5-formyl-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamide
CH$NAME: N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₆H₁₈FN₃O₃S
CH$EXACT_MASS: 351.1053
CH$SMILES: CC(C)c2nc(N(C)S(C)(=O)=O)nc(c1ccc(F)cc1)c2C=O
CH$IUPAC: InChI=1S/C16H18FN3O3S/c1-10(2)14-13(9-21)15(11-5-7-12(17)8-6-11)19-16(18-14)20(3)24(4,22)23/h5-10H,1-4H3
CH$LINK: PUBCHEM CID:10473133
CH$LINK: INCHIKEY WOCOTUDOVSLFOB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8648544

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 21.959 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 229.1435
MS$FOCUSED_ION: PRECURSOR_M/Z 352.1126
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8885750
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$SPLASH: splash10-0udi-0009000000-0c1943fea30c06b30a6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  230.1078 C10H18N2O2S+ 2 230.1084 -2.36
  274.1345 C15H17FN3O+ 1 274.135 -1.88
  320.0601 C15H13FN2O3S+ NA 320.0625 -7.65
  352.1126 C16H19FN3O3S+ 1 352.1126 0.05
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  230.1078 14649.9 1
  274.1345 16217.6 1
  320.0601 147626.5 11
  352.1126 12462700 999
//