ACCESSION: MSBNK-Eawag_Additional_Specs-ET405801
RECORD_TITLE: FFA_n_189.0167_20.1; LC-ESI-QFT; MS2; CE: 85%; 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 4058

CH$NAME: FFA_n_189.0167_20.1
CH$NAME: 3-(trifluoromethyl)benzoic acid
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₈H₅F₃O₂
CH$EXACT_MASS: 190.0242
CH$SMILES: FC(F)(F)C1=CC=CC(C(O)=O)=C1
CH$IUPAC: InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
CH$LINK: CHEBI 60695
CH$LINK: PUBCHEM CID:9963
CH$LINK: INCHIKEY FQXQBFUUVCDIRK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9569

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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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 20.188 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 91.0037
MS$FOCUSED_ION: PRECURSOR_M/Z 189.0169
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 811625.3125
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$SPLASH: splash10-0002-0900000000-caefca90c161f17e39ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0143 C7H2F- 1 105.0146 -2.54
  125.0206 C7H3F2- 1 125.0208 -1.98
  145.027 C7H4F3- 1 145.0271 -0.38
  189.0169 C8H4F3O2- 1 189.0169 0.13
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  68.6464 4591.4 78
  105.0143 6575.3 112
  125.0206 4746.6 80
  145.027 58603.2 999
  189.0169 9834.3 167
//