ACCESSION: MSBNK-Eawag-EQ00355202
RECORD_TITLE: Pyraflufen-ethyl; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-000i-0009100000-5ba7bd9da510c9b39ee3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  260.9987 C10H8Cl2FN2O+ 5 260.9992 -2.15
  288.9941 C11H8Cl2FN2O2+ 5 288.9941 -0.27
  303.0141 C12H7ClF3N2O2+ 4 303.0143 -0.6
  304.0219 C12H8ClF3N2O2+ 4 304.0221 -0.62
  310.9959 C11H8Cl2F3N2O+ 3 310.996 -0.26
  335 C12H10Cl2FN2O4+ 2 334.9996 1.01
  338.9909 C12H8Cl2F3N2O2+ 3 338.9909 -0.25
  384.9958 C13H10Cl2F3N2O4+ 1 384.9964 -1.62
  413.0278 C15H14Cl2F3N2O4+ 1 413.0277 0.23
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  260.9987 325862.5 28
  288.9941 635271.7 55
  303.0141 509029.2 44
  304.0219 829449.7 71
  310.9959 324291.6 28
  335 321049.6 27
  338.9909 11521113 999
  384.9958 2351478.5 203
  413.0278 2033038.2 176
//
