ACCESSION: MSBNK-Eawag_Additional_Specs-ET407801
RECORD_TITLE: SIT_n_437.0687_20.7; 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 Tentative structure (3)
COMMENT: UCHEM_ID 4078

CH$NAME: SIT_n_437.0687_20.7
CH$NAME: Sitagliptin -NH3 +O3
CH$NAME: 1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one -H2 +O3
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₆H₁₂F₆N₄O₄
CH$EXACT_MASS: 438.0763
CH$SMILES: N/A
CH$IUPAC: N/A

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

MS$FOCUSED_ION: BASE_PEAK 309.1708
MS$FOCUSED_ION: PRECURSOR_M/Z 437.069
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 149618.875
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$SPLASH: splash10-0006-0329000000-9837818902b00471de95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  145.027 C7H4F3- 2 145.0271 -0.14
  189.0392 C6H4F3N4- 2 189.0394 -0.9
  191.0552 C11H7F2N- 3 191.0552 0.08
  201.0166 C4H3F4N3O2- 3 201.0167 -0.45
  250.0754 C12H11FN2O3- 3 250.0759 -1.95
  391.064 C15H9F6N4O2- 1 391.0635 1.18
  393.0791 C15H11F6N4O2- 1 393.0792 -0.22
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  145.027 11908.5 97
  189.0392 18196.6 149
  191.0552 15527.1 127
  201.0166 5940.3 48
  250.0754 34163 280
  391.064 7653.7 62
  393.0791 121831.2 999
//