ACCESSION: MSBNK-Eawag_Additional_Specs-ET405901
RECORD_TITLE: FAD_n_232.0224_21.7; LC-ESI-QFT; MS2; CE: 65%; 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 4059

CH$NAME: FAD_n_232.0224_21.7
CH$NAME: Flufenamic acid -C5H4 +O
CH$NAME: N-ethyl-3-(trifluoromethyl)aniline -H4 +O3
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₉H₆F₃NO₃
CH$EXACT_MASS: 233.0300
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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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 21.317 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 309.1709
MS$FOCUSED_ION: PRECURSOR_M/Z 232.0227
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1861263.375
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$SPLASH: splash10-03di-0900000000-bc0865612600a482b56c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9957 CF3- 1 68.9958 -0.42
  90.0349 C6H4N- 1 90.0349 -0.07
  100.0192 C7H2N- 1 100.0193 -0.55
  118.03 C7H4NO- 1 118.0298 1.16
  120.0256 C7H3FN- 1 120.0255 0.98
  133.0271 C6H4F3- 1 133.0271 0.54
  140.0317 C7H4F2N- 1 140.0317 -0.38
  160.0381 C7H5F3N- 1 160.038 0.82
  204.0282 C8H5F3NO2- 1 204.0278 1.92
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  68.9957 4778.1 3
  90.0349 8390.9 5
  100.0192 15163.2 9
  118.03 5854.1 3
  120.0256 76651.1 49
  133.0271 4497 2
  140.0317 21290.9 13
  160.0381 1534598.8 999
  204.0282 5831.6 3
//