ACCESSION: MSBNK-Eawag-EQ01130009
RECORD_TITLE: Pydiflumetofen; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-00di-9700000000-2b7b8cc2c7b63533ec7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 2.42
  52.0182 C3H2N+ 1 52.0182 0.6
  58.009 C2HFN+ 1 58.0088 4.28
  67.0292 C3H3N2+ 1 67.0291 2.12
  72.984 C3H2Cl+ 1 72.984 0.27
  82.945 CHCl2+ 1 82.945 0.08
  87.0231 C7H3+ 2 87.0229 1.6
  88.0308 C7H4+ 2 88.0308 0.31
  95.9762 C5HCl+ 2 95.9761 0.41
  96.984 C5H2Cl+ 2 96.984 0.11
  106.945 C3HCl2+ 1 106.945 -0.26
  115.0544 C9H7+ 2 115.0542 1.31
  122.9996 C7H4Cl+ 3 122.9996 0.25
  132.9609 C5H3Cl2+ 3 132.9606 1.94
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.023 342620.2 21
  52.0182 647919.8 40
  58.009 399701.4 25
  67.0292 227249.7 14
  72.984 11032497 695
  82.945 3514502.2 221
  87.0231 2406323 151
  88.0308 1854438.1 116
  95.9762 358197 22
  96.984 4386697.5 276
  106.945 3121856.2 196
  115.0544 420975.1 26
  122.9996 15845114 999
  132.9609 783401.7 49
//