ACCESSION: MSBNK-Eawag-EQ01138606
RECORD_TITLE: Penflufen; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-2900000000-e433a32886b04027cf7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -1.15
  57.0697 C4H9+ 1 57.0699 -3.59
  59.029 C3H4F+ 1 59.0292 -2.53
  60.0243 C2H3FN+ 1 60.0244 -1.37
  65.0385 C5H5+ 2 65.0386 -0.83
  72.0242 C3H3FN+ 1 72.0244 -2.65
  82.0285 C4H4NO+ 1 82.0287 -2.35
  84.0243 C4H3FN+ 1 84.0244 -0.87
  85.0448 C5H6F+ 1 85.0448 0.49
  92.0493 C6H6N+ 1 92.0495 -2.03
  100.0192 C4H3FNO+ 1 100.0193 -1.03
  115.0666 C5H8FN2+ 1 115.0666 -0.19
  141.0457 C6H6FN2O+ 1 141.0459 -1.15
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  54.0338 517738 3
  57.0697 2012028 14
  59.029 2193722 15
  60.0243 8713459 62
  65.0385 2671943.8 19
  72.0242 2711272.8 19
  82.0285 1668720.2 11
  84.0243 10057835 72
  85.0448 4461299.5 32
  92.0493 1280506.4 9
  100.0192 1600583.8 11
  115.0666 3435959.5 24
  141.0457 139205824 999
//