ACCESSION: MSBNK-Eawag-EQ01125602
RECORD_TITLE: Florpyrauxifen-Benzyl; LC-ESI-QFT; MS2; CE: 30%; 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 11256

CH$NAME: Florpyrauxifen-Benzyl
CH$NAME: benzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₁₄Cl₂F₂N₂O₃
CH$EXACT_MASS: 438.0350
CH$SMILES: COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2F)N)Cl)C(=O)OCC3=CC=CC=C3)Cl
CH$IUPAC: InChI=1S/C20H14Cl2F2N2O3/c1-28-19-12(21)8-7-11(14(19)23)17-15(24)16(25)13(22)18(26-17)20(27)29-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,25,26)
CH$LINK: CHEBI 133651
CH$LINK: PUBCHEM CID:70495450
CH$LINK: INCHIKEY WNZCDFOXYNRBRB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 49612658

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-469
AC$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 11.990 min

MS$FOCUSED_ION: BASE_PEAK 439.042
MS$FOCUSED_ION: PRECURSOR_M/Z 439.0422
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$SPLASH: splash10-0006-9000000000-32f170abd6fcf4da7fe9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1
  92.0579 C2H8N2O2+ 1 92.058 -1.51
  439.0433 C20H15Cl2F2N2O3+ 1 439.0422 2.37
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  91.0541 48043348 999
  92.0579 90345.8 1
  439.0433 300986.7 6
//