ACCESSION: MSBNK-Eawag-EQ01140906
RECORD_TITLE: Tolfenpyrad; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0fr6-6900000000-d36675ac8de95bb9820e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.79
  55.0178 C3H3O+ 1 55.0178 -0.15
  56.0132 C2H2NO+ 1 56.0131 1.79
  56.0495 C3H6N+ 1 56.0495 -0.34
  62.9995 C2H4Cl+ 1 62.9996 -0.93
  65.0386 C5H5+ 1 65.0386 -0.24
  75.9949 C2H3ClN+ 1 75.9949 0.13
  81.0447 C4H5N2+ 1 81.0447 0.13
  82.0526 C4H6N2+ 1 82.0525 0.74
  87.9951 C3H3ClN+ 1 87.9949 2.7
  90.0107 C3H5ClN+ 1 90.0105 2.36
  91.0542 C7H7+ 1 91.0542 0.08
  106.0653 C7H8N+ 1 106.0651 1.67
  107.0492 C7H7O+ 2 107.0491 0.1
  109.0649 C7H9O+ 2 109.0648 0.79
  115.0058 C4H4ClN2+ 2 115.0058 0.06
  115.0541 C9H7+ 1 115.0542 -0.77
  117.0214 C4H6ClN2+ 2 117.0214 0.28
  119.0602 C7H7N2+ 1 119.0604 -1.8
  128.0618 C10H8+ 1 128.0621 -1.99
  129.0698 C10H9+ 1 129.0699 -0.9
  141.07 C11H9+ 1 141.0699 0.97
  143.0371 C6H8ClN2+ 2 143.0371 0.64
  145.0525 C6H10ClN2+ 2 145.0527 -1.45
  153.0699 C12H9+ 1 153.0699 0.31
  154.0778 C12H10+ 1 154.0777 0.42
  165.07 C13H9+ 1 165.0699 0.46
  167.0853 C13H11+ 1 167.0855 -1.53
  169.1014 C13H13+ 1 169.1012 1.03
  171.0318 C7H8ClN2O+ 2 171.032 -1.25
  197.0961 C14H13O+ 2 197.0961 0.11
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  54.0338 456927.2 21
  55.0178 168110.1 7
  56.0132 277049.2 12
  56.0495 184498 8
  62.9995 359554.8 16
  65.0386 3729946.2 172
  75.9949 3595109.8 166
  81.0447 561317.8 25
  82.0526 268103.8 12
  87.9951 262897.2 12
  90.0107 1087868.9 50
  91.0542 21592896 999
  106.0653 253854.8 11
  107.0492 2617889.2 121
  109.0649 261520.2 12
  115.0058 226825.9 10
  115.0541 472359.9 21
  117.0214 7386236 341
  119.0602 885327.3 40
  128.0618 1026542.7 47
  129.0698 1531383.5 70
  141.07 3121344.8 144
  143.0371 266475.6 12
  145.0525 806795.7 37
  153.0699 5463504.5 252
  154.0778 12418732 574
  165.07 234151.8 10
  167.0853 474463.3 21
  169.1014 4038854 186
  171.0318 741599.2 34
  197.0961 1923988.8 89
//