ACCESSION: MSBNK-Eawag_Additional_Specs-ET406001
RECORD_TITLE: FAD_n_258.0384_19.6; 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 standard compound
COMMENT: UCHEM_ID 4060

CH$NAME: FAD_n_258.0384_19.6
CH$NAME: (Z)-4-oxo-4-((3-(trifluoromethyl)phenyl)amino)but-2-enoic acid
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₁H₈F₃NO₃
CH$EXACT_MASS: 259.0456
CH$SMILES: FC(F)(F)C1=CC(NC(/C=C\C(O)=O)=O)=CC=C1
CH$IUPAC: InChI=1S/C11H8F3NO3/c12-11(13,14)7-2-1-3-8(6-7)15-9(16)4-5-10(17)18/h1-6H,(H,15,16)(H,17,18)/b5-4-
CH$LINK: INCHIKEY XHTHMZFBLNIKJC-PLNGDYQASA-N

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

MS$FOCUSED_ION: BASE_PEAK 91.0038
MS$FOCUSED_ION: PRECURSOR_M/Z 258.0384
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 777287
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$SPLASH: splash10-03di-0920000000-5d7438b11b8230759ecb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.993 C4HO3- 1 96.9931 -1.68
  154.0296 C10H4NO- 1 154.0298 -1.27
  160.0381 C7H5F3N- 1 160.038 0.72
  161.022 C7H4F3O- 1 161.022 0.02
  174.036 C10H5FNO- 1 174.0361 -0.2
  184.0381 C9H5F3N- 1 184.038 0.72
  186.0173 C8H3F3NO- 1 186.0172 0.36
  194.042 C10H6F2NO- 1 194.0423 -1.41
  199.0251 C9H4F3NO- 1 199.025 0.33
  204.0275 C8H5F3NO2- 2 204.0278 -1.37
  212.0328 C10H5F3NO- 1 212.0329 -0.21
  214.0486 C10H7F3NO- 1 214.0485 0.47
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  96.993 4665.7 7
  154.0296 12933.4 20
  160.0381 637325.6 999
  161.022 6777.1 10
  174.036 31282.4 49
  184.0381 8337.2 13
  186.0173 36913.2 57
  194.042 30150 47
  199.0251 8461.7 13
  204.0275 4069.6 6
  212.0328 14187.7 22
  214.0486 181332.5 284
  258.1719 5720.9 8
//