ACCESSION: MSBNK-Eawag-EQ01130006
RECORD_TITLE: Pydiflumetofen; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-0900000000-593f0ef46716ca4b0af2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.35
  52.0181 C3H2N+ 1 52.0182 -0.5
  53.0259 C3H3N+ 1 53.026 -2.7
  54.0338 C3H4N+ 1 54.0338 -0.17
  58.0087 C2HFN+ 1 58.0088 -1.25
  69.0447 C3H5N2+ 1 69.0447 -0.8
  78.0338 C5H4N+ 1 78.0338 -0.16
  80.037 C4H4N2+ 1 80.0369 0.83
  82.0289 C4H4NO+ 2 82.0287 1.62
  108.032 C5H4N2O+ 2 108.0318 1.72
  122.9997 C7H4Cl+ 3 122.9996 0.44
  132.9608 C5H3Cl2+ 3 132.9606 1.49
  134.0351 C6H4N3O+ 1 134.0349 1.63
  135.0425 C6H5N3O+ 1 135.0427 -1.31
  154.0413 C11H6O+ 3 154.0413 -0.18
  156.9607 C7H3Cl2+ 3 156.9606 0.27
  157.9686 C2HClF2N2O2+ 3 157.9689 -2.11
  166.0607 C7H8N3O2+ 1 166.0611 -2.34
  166.9215 Cl3FHN3+ 2 166.9215 0.12
  192.9374 C7H4Cl3+ 4 192.9373 0.46
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  51.0229 331130.4 8
  52.0181 343073.3 9
  53.0259 731334.2 19
  54.0338 267931.8 7
  58.0087 538993.4 14
  69.0447 428228.3 11
  78.0338 284136.5 7
  80.037 853325.9 22
  82.0289 943052.1 24
  108.032 1630639.8 43
  122.9997 1672487 44
  132.9608 1478562.5 39
  134.0351 1471859.6 38
  135.0425 1106774.6 29
  154.0413 1579653 41
  156.9607 5930833 156
  157.9686 4736005 125
  166.0607 257435.8 6
  166.9215 402741.1 10
  192.9374 37773992 999
//