ACCESSION: MSBNK-Eawag-EQ01138607
RECORD_TITLE: Penflufen; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-01po-9400000000-0f4dd94ef4d9479c1f57
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0337 C3H4N+ 1 54.0338 -1.78
  57.0136 C3H2F+ 1 57.0135 2.13
  59.029 C3H4F+ 1 59.0292 -2.14
  60.0244 C2H3FN+ 1 60.0244 -0.86
  72.0243 C3H3FN+ 1 72.0244 -1.27
  82.0288 C4H4NO+ 1 82.0287 0.9
  84.0243 C4H3FN+ 1 84.0244 -1.24
  85.0446 C5H6F+ 1 85.0448 -2.2
  100.0193 C4H3FNO+ 1 100.0193 -0.65
  141.0458 C6H6FN2O+ 1 141.0459 -0.28
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  54.0337 864160.5 23
  57.0136 797352 21
  59.029 6151237.5 165
  60.0244 27307104 735
  72.0243 10393307 279
  82.0288 1456851.1 39
  84.0243 20103748 541
  85.0446 4935488.5 132
  100.0193 1396687.2 37
  141.0458 37104216 999
//