ACCESSION: MSBNK-Eawag-EQ01130008
RECORD_TITLE: Pydiflumetofen; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-00di-3900000000-5abcc41f5ef747420160
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.62
  52.0181 C3H2N+ 1 52.0182 -1.74
  58.0088 C2HFN+ 1 58.0088 0
  67.029 C3H3N2+ 1 67.0291 -1.75
  72.984 C3H2Cl+ 1 72.984 0.37
  82.945 CHCl2+ 1 82.945 -0.11
  87.0229 C7H3+ 2 87.0229 -0.76
  88.0309 C7H4+ 2 88.0308 1.7
  96.984 C5H2Cl+ 2 96.984 0.58
  106.9451 C3HCl2+ 1 106.945 0.96
  115.0542 C9H7+ 2 115.0542 -0.61
  121.9918 C7H3Cl+ 3 121.9918 0.3
  122.9997 C7H4Cl+ 3 122.9996 0.37
  132.9608 C5H3Cl2+ 3 132.9606 1.26
  134.0345 C6H4N3O+ 1 134.0349 -2.58
  156.9607 C7H3Cl2+ 3 156.9606 0.47
  157.9687 C2HClF2N2O2+ 3 157.9689 -1.63
  166.9214 Cl3FHN3+ 2 166.9215 -0.52
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0228 424592.1 18
  52.0181 597816.6 25
  58.0088 576963.4 24
  67.029 322662.2 13
  72.984 5635395.5 242
  82.945 2501018 107
  87.0229 847871.2 36
  88.0309 393058.4 16
  96.984 3107987.2 133
  106.9451 2733081.2 117
  115.0542 513861 22
  121.9918 751289.9 32
  122.9997 23185936 999
  132.9608 3523566.8 151
  134.0345 172569.4 7
  156.9607 3948071.2 170
  157.9687 1305650.5 56
  166.9214 400091 17
//