ACCESSION: MSBNK-Eawag_Additional_Specs-ET407501
RECORD_TITLE: SIT_n_420.0899_18.2; 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 4075

CH$NAME: SIT_n_420.0899_18.2
CH$NAME: 3-nitroso-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₆H₁₃F₆N₅O₂
CH$EXACT_MASS: 421.0973
CH$SMILES: O=C(N1CCN2C(C1)=NN=C2C(F)(F)F)CC(CC3=CC(F)=C(C=C3F)F)N=O
CH$IUPAC: InChI=1S/C16H13F6N5O2/c17-10-6-12(19)11(18)4-8(10)3-9(25-29)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9H,1-3,5,7H2
CH$LINK: INCHIKEY YVVILVIZQCZRFL-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 18.247 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 420.0901
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 104617.1484375
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$SPLASH: splash10-0079-0914400000-3d0fe04871f2202e1180
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.0128 C3HF3N3- 2 136.0128 -0.33
  171.0432 C9H6F3- 5 171.0427 2.59
  274.0561 C14H8F2N2O2- 2 274.0559 0.56
  357.0791 C12H11F6N4O2- 2 357.0792 -0.11
  377.0841 C15H11F6N4O- 1 377.0843 -0.44
  402.0789 C16H10F6N5O- 1 402.0795 -1.54
  420.0901 C16H12F6N5O2- 1 420.0901 0.11
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  136.0128 294805.1 999
  171.0432 7326 24
  274.0561 37444.7 126
  357.0791 10502.9 35
  377.0841 127395.9 431
  402.0789 3365.8 11
  420.0901 137815.7 467
//