ACCESSION: MSBNK-Eawag-EQ01138608
RECORD_TITLE: Penflufen; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-03di-9000000000-f5471d644bca6858a184
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0183 C3H2N+ 1 52.0182 1.6
  57.0136 C3H2F+ 1 57.0135 1.6
  59.0291 C3H4F+ 1 59.0292 -0.72
  60.0243 C2H3FN+ 1 60.0244 -0.92
  65.0386 C5H5+ 2 65.0386 1.05
  70.9928 C3FO+ 1 70.9928 0.44
  72.0244 C3H3FN+ 1 72.0244 -0.74
  84.0244 C4H3FN+ 1 84.0244 -0.15
  85.0447 C5H6F+ 1 85.0448 -0.76
  141.0459 C6H6FN2O+ 1 141.0459 0.37
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  52.0183 1095841 43
  57.0136 2144324.2 86
  59.0291 4717207.5 189
  60.0243 24908300 999
  65.0386 2034569.5 81
  70.9928 835971.2 33
  72.0244 11252129 451
  84.0244 10169769 407
  85.0447 1316563.2 52
  141.0459 3941636.5 158
//