ACCESSION: MSBNK-Eawag_Additional_Specs-ET406101
RECORD_TITLE: FAD_n_260.0537_19.0; LC-ESI-QFT; MS2; CE: 55%; 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 Tentative structure (3)
COMMENT: UCHEM_ID 4061

CH$NAME: FAD_n_260.0537_19.0
CH$NAME: Flufenamic acid -C3 +O
CH$NAME: 2-((3-(trifluoromethyl)phenyl)amino)benzoic acid -C3 +O
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₁H₁₀F₃NO₃
CH$EXACT_MASS: 261.0613
CH$SMILES: N/A
CH$IUPAC: N/A

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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 19.035 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 225.0558
MS$FOCUSED_ION: PRECURSOR_M/Z 260.054
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 358760.625
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$SPLASH: splash10-03di-1910000000-2a706524c905818458bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -0.64
  99.0088 C4H3O3- 1 99.0088 0.79
  160.038 C7H5F3N- 1 160.038 0.34
  214.0491 C10H7F3NO- 1 214.0485 2.68
  216.0642 C10H9F3NO- 1 216.0642 0.22
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  55.0189 11825.9 23
  99.0088 94676.9 190
  160.038 496191.9 999
  214.0491 8142.7 16
  216.0642 47468.1 95
//