ACCESSION: MSBNK-Eawag-EQ01138609
RECORD_TITLE: Penflufen; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11386

CH$NAME: Penflufen
CH$NAME: 5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₄FN₃O
CH$EXACT_MASS: 317.1903
CH$SMILES: CC1=NN(C(=C1C(=O)NC2=CC=CC=C2C(C)CC(C)C)F)C
CH$IUPAC: InChI=1S/C18H24FN3O/c1-11(2)10-12(3)14-8-6-7-9-15(14)20-18(23)16-13(4)21-22(5)17(16)19/h6-9,11-12H,10H2,1-5H3,(H,20,23)
CH$LINK: CAS 494793-67-8
CH$LINK: CHEBI 83134
CH$LINK: PUBCHEM CID:11674113
CH$LINK: INCHIKEY GOFJDXZZHFNFLV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9848842

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-346
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.753 min

MS$FOCUSED_ION: BASE_PEAK 306.1031
MS$FOCUSED_ION: PRECURSOR_M/Z 318.1976
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-03di-9000000000-624bf058481b5303319f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 0.06
  57.0135 C3H2F+ 1 57.0135 0.66
  59.0291 C3H4F+ 1 59.0292 -0.33
  60.0243 C2H3FN+ 1 60.0244 -0.98
  65.0385 C5H5+ 2 65.0386 -1.41
  70.9929 C3FO+ 1 70.9928 1.62
  72.0243 C3H3FN+ 1 72.0244 -1.27
  84.0243 C4H3FN+ 1 84.0244 -1.33
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  52.0182 1591331.8 80
  57.0135 2283669.8 115
  59.0291 3523996.5 178
  60.0243 19759576 999
  65.0385 1679398.4 84
  70.9929 2190219 110
  72.0243 6608914.5 334
  84.0243 6050933 305
//