ACCESSION: MSBNK-Eawag-EQ01138603
RECORD_TITLE: Penflufen; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-000x-0960000000-8074053d62057420355e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.11
  85.101 CH12FN3+ 2 85.101 0.62
  115.0665 C5H8FN2+ 1 115.0666 -0.85
  120.044 C7H6NO+ 1 120.0444 -2.98
  141.0458 C6H6FN2O+ 1 141.0459 -0.61
  234.1036 C12H13FN3O+ 3 234.1037 -0.41
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  57.0698 3391154.8 30
  85.101 2908647.8 26
  115.0665 20271544 183
  120.044 1891384.8 17
  141.0458 110524656 999
  234.1036 90844264 821
//