ACCESSION: MSBNK-Eawag-EQ01140909
RECORD_TITLE: Tolfenpyrad; 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 11409

CH$NAME: Tolfenpyrad
CH$NAME: 4-chloro-5-ethyl-2-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₂ClN₃O₂
CH$EXACT_MASS: 383.1401
CH$SMILES: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C
CH$IUPAC: InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)
CH$LINK: CAS 129558-76-5
CH$LINK: CHEBI 38628
CH$LINK: KEGG C18491
CH$LINK: PUBCHEM CID:10110536
CH$LINK: INCHIKEY WPALTCMYPARVNV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8286062

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-413
AC$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 13.456 min

MS$FOCUSED_ION: BASE_PEAK 308.0038
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1473
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$SPLASH: splash10-014i-9300000000-1f9d3202c11eb4bbc52a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.46
  53.0386 C4H5+ 1 53.0386 1.26
  54.0338 C3H4N+ 1 54.0338 0.34
  60.984 C2H2Cl+ 1 60.984 0.74
  61.9794 CHClN+ 1 61.9792 2.64
  63.0229 C5H3+ 1 63.0229 -0.01
  65.0386 C5H5+ 1 65.0386 -0.01
  74.9871 C2H2ClN+ 1 74.987 0.51
  75.9948 C2H3ClN+ 1 75.9949 -0.37
  77.0385 C6H5+ 1 77.0386 -0.75
  81.0447 C4H5N2+ 1 81.0447 0.04
  91.0542 C7H7+ 1 91.0542 -0.34
  105.0449 C6H5N2+ 1 105.0447 1.45
  107.0489 C7H7O+ 1 107.0491 -1.97
  115.0542 C9H7+ 1 115.0542 -0.31
  127.0546 C10H7+ 1 127.0542 2.84
  128.062 C10H8+ 1 128.0621 -0.56
  139.0542 C11H7+ 1 139.0542 0.07
  151.0544 C12H7+ 1 151.0542 1.29
  152.062 C12H8+ 1 152.0621 -0.41
  153.0698 C12H9+ 1 153.0699 -0.29
  155.0606 C10H7N2+ 1 155.0604 1.46
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  51.023 1051191.9 54
  53.0386 435684.1 22
  54.0338 481950.3 25
  60.984 272895 14
  61.9794 306471.2 16
  63.0229 1841294.2 96
  65.0386 19094588 999
  74.9871 352693.7 18
  75.9948 1357038.8 70
  77.0385 878579.6 45
  81.0447 219365.8 11
  91.0542 2390160.2 125
  105.0449 471171.6 24
  107.0489 346578 18
  115.0542 1479591.9 77
  127.0546 416356.3 21
  128.062 1334287.9 69
  139.0542 219181.7 11
  151.0544 431656.9 22
  152.062 4193908.2 219
  153.0698 1260370 65
  155.0606 347885.8 18
//