ACCESSION: MSBNK-Eawag_Additional_Specs-ET407401
RECORD_TITLE: SIT_n_405.0789_18.6; 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 4074

CH$NAME: SIT_n_405.0789_18.6
CH$NAME: 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₆H₁₂F₆N₄O₂
CH$EXACT_MASS: 406.0864
CH$SMILES: O=C(CC(N1CCN2C(C1)=NN=C2C(F)(F)F)=O)CC3=CC(F)=C(F)C=C3F
CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2
CH$LINK: PUBCHEM CID:9887588
CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8063260

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 18.607 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 405.0792
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 774382.5625
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$SPLASH: splash10-0a4l-0630900000-74273966b0ea83700e79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0198 C4H2F3N3- NA 149.0206 -5.34
  169.0268 C4H3F4N3- 2 169.0269 -0.41
  171.0068 F5H2N3O2- 5 171.0073 -2.7
  191.055 C6H6F3N4- 2 191.055 -0.15
  213.017 C10H4F3O2- 2 213.0169 0.33
  233.0658 C13H9F2NO- 5 233.0658 0.09
  259.0449 C9H6F3N4O2- 4 259.0448 0.37
  363.0661 C14H9F6N4O- NA 363.0686 -7.03
  385.0727 C16H10F5N4O2- 1 385.0729 -0.73
  387.0698 C16H9F6N4O- 1 387.0686 2.97
  405.0791 C16H11F6N4O2- 1 405.0792 -0.19
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  149.0198 3674.8 4
  169.0268 26865.6 30
  171.0068 14807.8 16
  191.055 633462.7 723
  213.017 165910.6 189
  233.0658 14130.4 16
  259.0449 147797.3 168
  363.0661 11277.4 12
  385.0727 55019.1 62
  387.0698 7258.5 8
  405.0791 874621.5 999
//