ACCESSION: MSBNK-Eawag-EQ00355206
RECORD_TITLE: Pyraflufen-ethyl; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-03di-0960000000-221c71bc4bf25854dcb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0289 C2H4NO+ 1 58.0287 2.42
  78.0105 C2H5ClN+ 1 78.0105 0.29
  107.0293 C7H4F+ 1 107.0292 1.21
  132.0244 C8H3FN+ 1 132.0244 -0.15
  133.0444 C9H6F+ 2 133.0448 -3.12
  134.0403 C8H5FN+ 1 134.0401 1.52
  135.0477 C8H6FN+ 1 135.0479 -1.62
  140.9902 C7H3ClF+ 2 140.9902 0.4
  142.0528 C9H6N2+ 1 142.0525 1.68
  143.0609 C9H7N2+ 2 143.0604 3.84
  147.0355 C8H4FN2+ 2 147.0353 1.44
  148.0188 C8H3FNO+ 2 148.0193 -3.34
  150.0108 C8H5ClN+ 3 150.0105 1.7
  156.0009 C7H4ClFN+ 2 156.0011 -1.25
  161.0516 C6H7F2N2O+ 2 161.0521 -2.88
  162.0348 C9H5FNO+ 2 162.035 -1.01
  162.0591 C9H7FN2+ 1 162.0588 1.96
  169.0086 C8H5ClFN+ 2 169.0089 -1.79
  171.0552 C10H7N2O+ 1 171.0553 -0.65
  176.9667 C7H4Cl2F+ 3 176.9669 -0.97
  183.9959 C8H4ClFNO+ 4 183.996 -0.45
  190.0535 C10H7FN2O+ 4 190.0537 -1.22
  195.0116 C12H2FNO+ 3 195.0115 0.44
  197.0039 C9H5ClFNO+ 4 197.0038 0.15
  197.0277 C9H7ClFN2+ 3 197.0276 0.58
  201.9624 C8H3Cl2FN+ 4 201.9621 1.43
  213.0224 C9H7ClFN2O+ 6 213.0225 -0.75
  218.0488 C11H7FN2O2+ 4 218.0486 1.07
  225.0226 C10H7ClFN2O+ 5 225.0225 0.05
  253.0175 C11H7ClFN2O2+ 6 253.0175 -0.03
  275.9862 C10H7Cl2FN2O2+ 5 275.9863 -0.34
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  58.0289 97911.6 47
  78.0105 51830.4 25
  107.0293 38163.4 18
  132.0244 38565.5 18
  133.0444 125651.5 61
  134.0403 140018 68
  135.0477 139024.9 67
  140.9902 208847.3 101
  142.0528 111096.6 54
  143.0609 26661.8 12
  147.0355 134676.1 65
  148.0188 138064 67
  150.0108 89312.5 43
  156.0009 312335.7 152
  161.0516 283086.2 137
  162.0348 63062.9 30
  162.0591 211510.7 102
  169.0086 538010.8 261
  171.0552 47262.4 23
  176.9667 117955.5 57
  183.9959 194025.2 94
  190.0535 471529 229
  195.0116 62661.9 30
  197.0039 274442.9 133
  197.0277 322116.9 156
  201.9624 191791.4 93
  213.0224 2051822.9 999
  218.0488 32870.2 16
  225.0226 255691.1 124
  253.0175 372592.4 181
  275.9862 122702.8 59
//
