ACCESSION: MSBNK-Eawag-EQ00355204
RECORD_TITLE: Pyraflufen-ethyl; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0w4i-0090000000-bfdc0a600c8623812231
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  156.0009 C7H4ClFN+ 2 156.0011 -0.86
  169.0089 C8H5ClFN+ 3 169.0089 -0.26
  177.0215 C9H6ClN2+ 3 177.0214 0.54
  190.0535 C10H7FN2O+ 3 190.0537 -0.9
  195.9961 C9H4ClFNO+ 4 195.996 0.43
  197.0037 C9H5ClFNO+ 5 197.0038 -0.78
  197.0276 C9H7ClFN2+ 4 197.0276 -0.34
  201.9613 C8H3Cl2FN+ 3 201.9621 -3.86
  218.0488 C11H7FN2O2+ 4 218.0486 1.07
  219.0567 C11H8FN2O2+ 3 219.0564 1.1
  223.9905 C13HFO3+ 6 223.9904 0.51
  225.0223 C10H7ClFN2O+ 6 225.0225 -0.97
  226.0302 C10H8ClFN2O+ 6 226.0304 -0.79
  240.9924 C13H4ClNO2+ 3 240.9925 -0.47
  241.0187 C7H8ClF2N2O3+ 5 241.0186 0.34
  247.9912 C9H7Cl2FN2O+ 6 247.9914 -0.85
  253.0173 C11H7ClFN2O2+ 5 253.0175 -0.7
  254.025 C11H8ClFN2O2+ 5 254.0253 -1.08
  260.999 C10H8Cl2FN2O+ 5 260.9992 -0.99
  268.9877 C11H5ClFNO4+ 3 268.9886 -3.22
  275.9863 C10H7Cl2FN2O2+ 5 275.9863 0
  288.994 C11H8Cl2FN2O2+ 5 288.9941 -0.48
  304.022 C12H8ClF3N2O2+ 4 304.0221 -0.22
  325.9841 C11H7Cl2F3N2O2+ 3 325.9831 3.16
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  156.0009 69238.9 22
  169.0089 73331.1 23
  177.0215 181617.7 59
  190.0535 438733.9 142
  195.9961 90304.7 29
  197.0037 128584.5 41
  197.0276 420731.8 137
  201.9613 207418.1 67
  218.0488 62448.2 20
  219.0567 67415.1 21
  223.9905 636380.3 207
  225.0223 603155.4 196
  226.0302 596590.3 194
  240.9924 88567.8 28
  241.0187 49680.6 16
  247.9912 231648.1 75
  253.0173 3065039.8 999
  254.025 1486059.9 484
  260.999 2592034.5 844
  268.9877 229038.8 74
  275.9863 1404698.9 457
  288.994 1618128.6 527
  304.022 402391.9 131
  325.9841 99669.8 32
//
