ACCESSION: MSBNK-Eawag-EQ01130003
RECORD_TITLE: Pydiflumetofen; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11300

CH$NAME: Pydiflumetofen
CH$NAME: 3-(Difluoromethyl)-N-methoxy-1-methyl-N-(1-methyl-2-(2,4,6-trichlorophenyl)ethyl)-1H-pyrazole-4-carboxamide
CH$NAME: 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₆Cl₃F₂N₃O₂
CH$EXACT_MASS: 425.0276
CH$SMILES: CC(CC1=C(C=C(C=C1Cl)Cl)Cl)N(C(=O)C2=CN(N=C2C(F)F)C)OC
CH$IUPAC: InChI=1S/C16H16Cl3F2N3O2/c1-8(4-10-12(18)5-9(17)6-13(10)19)24(26-3)16(25)11-7-23(2)22-14(11)15(20)21/h5-8,15H,4H2,1-3H3
CH$LINK: CAS 1228284-64-7
CH$LINK: CHEBI 87576
CH$LINK: PUBCHEM CID:56933411
CH$LINK: INCHIKEY DGOAXBPOVUPPEB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34501423

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-456
AC$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 11.996 min

MS$FOCUSED_ION: BASE_PEAK 426.0351
MS$FOCUSED_ION: PRECURSOR_M/Z 426.0349
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 3.11.0.1

PK$SPLASH: splash10-0006-0900000000-a6be819d577a266f3d97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0288 C4H4NO+ 1 82.0287 0.87
  108.0318 C5H4N2O+ 2 108.0318 0.02
  123.0555 C6H7N2O+ 2 123.0553 1.69
  134.035 C6H4N3O+ 1 134.0349 0.72
  135.0427 C6H5N3O+ 1 135.0427 0.16
  135.0552 C7H7N2O+ 2 135.0553 -0.43
  137.0342 C6H5N2O2+ 1 137.0346 -2.58
  141.0456 C6H6FN2O+ 1 141.0459 -1.79
  143.0616 C6H8FN2O+ 3 143.0615 0.69
  166.0612 C7H8N3O2+ 1 166.0611 0.6
  171.0565 C7H8FN2O2+ 4 171.0564 0.28
  192.9374 C7H4Cl3+ 4 192.9373 0.54
  206.0738 C12H11FO2+ 5 206.0738 0.44
  283.0518 C12H11ClFN3O2+ 3 283.0518 -0.23
  318.0189 C15H10Cl2N3O+ 1 318.0195 -2.05
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  82.0288 1720002.2 37
  108.0318 639030.6 13
  123.0555 1565895 34
  134.035 1562723.1 34
  135.0427 3535278.2 77
  135.0552 303273.3 6
  137.0342 276362.6 6
  141.0456 535239.7 11
  143.0616 648349.8 14
  166.0612 19924296 434
  171.0565 3781784.2 82
  192.9374 45846088 999
  206.0738 792246.6 17
  283.0518 190273.5 4
  318.0189 376054.1 8
//