ACCESSION: MSBNK-Eawag-EQ00355203
RECORD_TITLE: Pyraflufen-ethyl; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3552
CH$NAME: Pyraflufen-ethyl
CH$NAME: ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H13Cl2F3N2O4
CH$EXACT_MASS: 412.0204469
CH$SMILES: CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl
CH$IUPAC: InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3
CH$LINK: CAS 129630-19-9
CH$LINK: CHEBI 81828
CH$LINK: KEGG C18554
CH$LINK: PUBCHEM CID:182951
CH$LINK: INCHIKEY APTZNLHMIGJTEW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 159109
AC$INSTRUMENT: Exploris 240 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-442
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 11.460 min
MS$FOCUSED_ION: BASE_PEAK 413.0276
MS$FOCUSED_ION: PRECURSOR_M/Z 413.0277
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 3.15.1.1
PK$SPLASH: splash10-0gw0-0096000000-3b77cd3e4f0d2a74ea04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  201.9621 C8H3Cl2FN+ 3 201.9621 -0.16
  223.9906 C13HFO3+ 6 223.9904 0.65
  225.0225 C10H7ClFN2O+ 6 225.0225 -0.36
  253.0174 C11H7ClFN2O2+ 6 253.0175 -0.22
  254.0249 C11H8ClFN2O2+ 5 254.0253 -1.44
  260.9991 C10H8Cl2FN2O+ 5 260.9992 -0.63
  268.9876 C11H5ClFNO4+ 3 268.9886 -3.56
  275.9863 C10H7Cl2FN2O2+ 5 275.9863 -0.12
  288.9941 C11H8Cl2FN2O2+ 5 288.9941 -0.27
  303.0141 C12H7ClF3N2O2+ 4 303.0143 -0.71
  304.022 C12H8ClF3N2O2+ 4 304.0221 -0.32
  310.9961 C11H8Cl2F3N2O+ 3 310.996 0.13
  325.9829 C11H7Cl2F3N2O2+ 3 325.9831 -0.68
  334.9995 C12H10Cl2FN2O4+ 2 334.9996 -0.26
  338.9912 C12H8Cl2F3N2O2+ 3 338.9909 0.65
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  201.9621 139953.2 39
  223.9906 185036.6 51
  225.0225 210884.7 58
  253.0174 2217398.2 618
  254.0249 506725.8 141
  260.9991 2331117.2 650
  268.9876 228629 63
  275.9863 345664.7 96
  288.9941 3579128 999
  303.0141 946311.6 264
  304.022 2035110.1 568
  310.9961 596203.9 166
  325.9829 366053.3 102
  334.9995 999540.2 278
  338.9912 2237020.2 624
//
