ACCESSION: MSBNK-Eawag-EQ01130005
RECORD_TITLE: Pydiflumetofen; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0006-0900000000-5bf83512ccb927cd8546
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.026 C3H3N+ 1 53.026 -0.62
  54.0338 C3H4N+ 1 54.0338 -1.3
  58.0085 C2HFN+ 1 58.0088 -3.81
  69.0447 C3H5N2+ 1 69.0447 -0.14
  80.0369 C4H4N2+ 1 80.0369 -0.12
  82.0288 C4H4NO+ 2 82.0287 0.97
  108.0319 C5H4N2O+ 2 108.0318 0.37
  123.0553 C6H7N2O+ 2 123.0553 0.14
  134.0348 C6H4N3O+ 1 134.0349 -0.64
  135.0428 C6H5N3O+ 1 135.0427 0.72
  137.0349 C6H5N2O2+ 2 137.0346 2.88
  154.0413 C11H6O+ 3 154.0413 0.02
  156.961 C7H3Cl2+ 4 156.9606 2.32
  157.9683 C2HClF2N2O2+ 4 157.9689 -4.05
  166.0614 C7H8N3O2+ 1 166.0611 1.98
  192.9374 C7H4Cl3+ 4 192.9373 0.54
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.026 689474.2 16
  54.0338 290233.6 6
  58.0085 279475.5 6
  69.0447 317254.7 7
  80.0369 1651163.1 38
  82.0288 1130627.4 26
  108.0319 2766540.5 64
  123.0553 641234.4 14
  134.0348 2161509 50
  135.0428 3023388.8 70
  137.0349 359933.9 8
  154.0413 2733163.5 63
  156.961 963394.9 22
  157.9683 866806.4 20
  166.0614 1648457.9 38
  192.9374 42806428 999
//