ACCESSION: MSBNK-Eawag_Additional_Specs-ET403101
RECORD_TITLE: PHE_p_137.0709_12.9; LC-ESI-QFT; MS2; CE: 105%; 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 4031

CH$NAME: PHE_p_137.0709_12.9
CH$NAME: Phenazone -C4H4
CH$NAME: 1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one -C4H4
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₇H₈N₂O
CH$EXACT_MASS: 136.0637
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$MASS_SPECTROMETRY: COLLISION_ENERGY 105 % (nominal)
AC$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 12.820 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 114.0913
MS$FOCUSED_ION: PRECURSOR_M/Z 137.0709
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 29823252
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$SPLASH: splash10-0kbb-9200000000-79649d4bb8f5b42fbcf1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 2.73
  51.0229 C4H3+ 1 51.0229 0.06
  53.0386 C4H5+ 1 53.0386 1.03
  77.0385 C6H5+ 1 77.0386 -0.88
  78.0464 C6H6+ 1 78.0464 -0.65
  81.0334 C5H5O+ 1 81.0335 -0.82
  95.0492 C6H7O+ 1 95.0491 0.43
  105.0447 C6H5N2+ 1 105.0447 -0.04
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  50.0152 42758.7 53
  51.0229 216420.4 268
  53.0386 239511.6 297
  77.0385 383783.9 476
  78.0464 130708.6 162
  81.0334 26581.9 32
  95.0492 805431.1 999
  105.0447 473456.9 587
//