ACCESSION: MSBNK-Eawag_Additional_Specs-ET403701
RECORD_TITLE: SIT_p_391.0988_19.8; 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 4037

CH$NAME: SIT_p_391.0988_19.8
CH$NAME: (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₆H₁₂F₆N₄O
CH$EXACT_MASS: 390.0915
CH$SMILES: O=C(/C=C/CC1=C(C=C(F)C(F)=C1)F)N2CCN3C(C2)=NN=C3C(F)(F)F
CH$IUPAC: InChI=1S/C16H12F6N4O/c17-10-7-12(19)11(18)6-9(10)2-1-3-14(27)25-4-5-26-13(8-25)23-24-15(26)16(20,21)22/h1,3,6-7H,2,4-5,8H2/b3-1+
CH$LINK: PUBCHEM CID:49783992
CH$LINK: INCHIKEY QSSHJJFVCWMIKH-HNQUOIGGSA-N
CH$LINK: CHEMSPIDER 48057615

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

MS$FOCUSED_ION: BASE_PEAK 290.269
MS$FOCUSED_ION: PRECURSOR_M/Z 391.0988
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9382336
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$SPLASH: splash10-0006-0009000000-49bc09fcf0b09d1ae793
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  193.0697 C11H9F2N+ 2 193.0698 -0.17
  199.0363 C5H5F4N3O+ 3 199.0363 -0.18
  391.0987 C16H13F6N4O+ 1 391.0988 -0.3
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  193.0697 65087.7 3
  199.0363 217312.4 10
  391.0987 20238790 999
//