ACCESSION: MSBNK-Eawag_Additional_Specs-ET401601
RECORD_TITLE: CYP_p_168.0767_12.4; LC-ESI-QFT; MS2; CE: 90%; 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 4016

CH$NAME: CYP_p_168.0767_12.4
CH$NAME: Cyprodinil -C7H6 +O2
CH$NAME: N-ethyl-4-methylpyrimidin-2-amine -H2 +O2
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₇H₉N₃O₂
CH$EXACT_MASS: 167.0695
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 12.392 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 168.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3782268.25
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$SPLASH: splash10-0gb9-9600000000-996dc1f06bf8134d10b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.04
  53.9974 C2NO+ 1 53.9974 -0.17
  56.0494 C3H6N+ 1 56.0495 -0.62
  57.0447 C2H5N2+ 1 57.0447 -1.1
  58.04 CH4N3+ 1 58.04 0.16
  59.024 CH3N2O+ 1 59.024 -0.12
  68.0494 C4H6N+ 1 68.0495 -1.42
  69.0335 C4H5O+ 1 69.0335 -0.17
  83.0239 C3H3N2O+ 1 83.024 -1.24
  100.0505 C3H6N3O+ 1 100.0505 0.08
  126.0662 C5H8N3O+ 1 126.0662 -0.05
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0022 24805.5 52
  53.9974 7011.3 14
  56.0494 23581.5 49
  57.0447 7278.3 15
  58.04 109265.4 230
  59.024 29246.7 61
  59.9404 4058 8
  68.0494 10877.4 22
  69.0335 473781.2 999
  83.0239 4212.3 8
  100.0505 422797.2 891
  126.0662 49935.3 105
//