ACCESSION: MSBNK-Eawag-EQ01140904
RECORD_TITLE: Tolfenpyrad; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00kb-0900000000-f7cfc017deeae29db27d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.013 C2H2NO+ 1 56.0131 -1.14
  75.995 C2H3ClN+ 1 75.9949 1.54
  91.0542 C7H7+ 1 91.0542 0
  106.0654 C7H8N+ 1 106.0651 2.74
  107.049 C7H7O+ 1 107.0491 -1.62
  117.0214 C4H6ClN2+ 2 117.0214 0.09
  119.0602 C7H7N2+ 1 119.0604 -1.09
  128.0619 C10H8+ 1 128.0621 -0.8
  129.0701 C10H9+ 1 129.0699 1.35
  141.0698 C11H9+ 1 141.0699 -0.33
  143.0374 C6H8ClN2+ 1 143.0371 2.13
  145.0527 C6H10ClN2+ 2 145.0527 0.23
  153.0702 C12H9+ 1 153.0699 2.3
  154.0778 C12H10+ 1 154.0777 0.72
  167.0856 C13H11+ 1 167.0855 0.2
  169.1012 C13H13+ 1 169.1012 0.22
  171.032 C7H8ClN2O+ 2 171.032 -0.09
  179.086 C14H11+ 1 179.0855 2.91
  182.0732 C10H13ClN+ 2 182.0731 0.42
  197.0961 C14H13O+ 2 197.0961 0.19
  200.0584 C8H11ClN3O+ 2 200.0585 -0.49
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  56.013 277137.6 8
  75.995 871838.9 25
  91.0542 2076468.6 61
  106.0654 781141 23
  107.049 475446.4 14
  117.0214 12683551 376
  119.0602 483814.2 14
  128.0619 353478 10
  129.0701 525043.1 15
  141.0698 2513040.5 74
  143.0374 217350.5 6
  145.0527 9820024 291
  153.0702 477910.5 14
  154.0778 9483930 281
  167.0856 538307.2 15
  169.1012 11076009 328
  171.032 4137641.5 122
  179.086 500140.2 14
  182.0732 510280.7 15
  197.0961 33651332 999
  200.0584 661595.9 19
//