ACCESSION: MSBNK-Eawag-EQ00355205
RECORD_TITLE: Pyraflufen-ethyl; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0h01-0590000000-5bcb946a8fcd0e34c326
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0289 C2H4NO+ 1 58.0287 2.02
  62.9632 CClO+ 1 62.9632 0.49
  78.0107 C2H5ClN+ 1 78.0105 2.14
  134.0407 C8H5FN+ 2 134.0401 4.7
  135.0482 C8H6FN+ 1 135.0479 2.11
  140.9903 C7H3ClF+ 2 140.9902 0.94
  148.0194 C8H3FNO+ 2 148.0193 0.48
  156.0009 C7H4ClFN+ 2 156.0011 -1.35
  161.0516 C6H7F2N2O+ 2 161.0521 -3.26
  168.0008 C11HFO+ 2 168.0006 1.34
  169.0085 C8H5ClFN+ 2 169.0089 -2.7
  171.9719 C7H4Cl2N+ 4 171.9715 1.86
  176.9672 C7H4Cl2F+ 3 176.9669 1.79
  177.0212 C9H6ClN2+ 3 177.0214 -0.92
  183.9962 C8H4ClFNO+ 4 183.996 1.13
  190.0534 C10H7FN2O+ 4 190.0537 -1.3
  195.0115 C12H2FNO+ 3 195.0115 -0.11
  197.004 C9H5ClFNO+ 5 197.0038 0.92
  197.0278 C9H7ClFN2+ 3 197.0276 0.66
  201.9618 C8H3Cl2FN+ 3 201.9621 -1.52
  203.9778 C8H5Cl2FN+ 3 203.9778 0.14
  213.0223 C9H7ClFN2O+ 6 213.0225 -1.18
  219.0562 C11H8FN2O2+ 3 219.0564 -1.27
  225.0224 C10H7ClFN2O+ 6 225.0225 -0.76
  226.0304 C10H8ClFN2O+ 6 226.0304 0.15
  247.9913 C9H7Cl2FN2O+ 6 247.9914 -0.48
  253.0173 C11H7ClFN2O2+ 5 253.0175 -0.7
  254.0249 C11H8ClFN2O2+ 5 254.0253 -1.56
  260.9987 C10H8Cl2FN2O+ 5 260.9992 -2.15
  275.9861 C10H7Cl2FN2O2+ 5 275.9863 -0.67
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.0289 77014.5 56
  62.9632 65021.3 48
  78.0107 46417 34
  134.0407 39612 29
  135.0482 72662 53
  140.9903 73551.4 54
  148.0194 113444.2 83
  156.0009 263498.4 194
  161.0516 282774.8 209
  168.0008 391872.3 289
  169.0085 297503.4 219
  171.9719 59583.3 44
  176.9672 149768.9 110
  177.0212 352319.4 260
  183.9962 170942.6 126
  190.0534 803207.5 593
  195.0115 27746 20
  197.004 329241.2 243
  197.0278 603597.9 446
  201.9618 192782 142
  203.9778 99297.2 73
  213.0223 1015087.4 750
  219.0562 116705.3 86
  225.0224 446885.6 330
  226.0304 725141.8 536
  247.9913 552616.4 408
  253.0173 1351237.8 999
  254.0249 501386.6 370
  260.9987 651073 481
  275.9861 749647.5 554
//
