ACCESSION: MSBNK-Athens_Univ-AU387301
RECORD_TITLE: Tolfenpyrad; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3873

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$EXACT_MASS: 383.1400546
CH$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$LINK: CHEMSPIDER 8286062
CH$LINK: COMPTOX DTXSID6057952

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.430 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 150.1129
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1473
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-001r-0009000000-b4d0c25e46fb8ff7500d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  197.0962 C14H13O+ 4 197.0961 0.45
  200.0581 C11H8N2O2+ 4 200.058 0.51
  369.1274 C20H20ClN3O2+ 2 369.1239 9.57
  370.1291 C19[13]CH20ClN3O2+ 1 370.1278 3.68
  384.1501 C21H23ClN3O2+ 1 384.1473 7.1
  385.1527 C20[13]CH23ClN3O2+ 1 385.1512 3.85
  386.1468 C21H23[37]ClN3O2+ 1 386.1449 4.73
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  197.0962 1672 42
  200.0581 544 13
  369.1274 3084 79
  370.1291 544 13
  384.1501 38944 999
  385.1527 10224 262
  386.1468 10416 267
//