ACCESSION: MSBNK-Athens_Univ-AU387303
RECORD_TITLE: Tolfenpyrad; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-0002-0903000000-4fa01f35990f4eef31d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0218 C4H6ClN2+ 2 117.0214 3.21
  141.0706 C11H9+ 2 141.0699 4.92
  145.0529 C6H10ClN2+ 2 145.0527 1.28
  147.0499 C6H10[37]ClN2+ 1 147.0503 -2.85
  153.0696 C12H9+ 4 153.0699 -1.64
  154.0768 C12H10+ 4 154.0777 -5.79
  169.1013 C13H13+ 4 169.1012 0.53
  171.0325 C7H8ClN2O+ 2 171.032 3.07
  172.0355 C10H6NO2+ 2 172.0393 -22.09
  173.0297 C7H8[37]ClN2O+ 1 173.0296 0.71
  197.0969 C11H16ClN+ 4 197.0966 1.73
  198.1 C10[13]CH16ClN+ 1 198.1005 -2.51
  199.1025 C10H16ClN2+ 2 199.0997 14.24
  200.0597 C10H13ClO2+ 4 200.0599 -0.91
  277.1002 C16H18ClO2+ 3 277.099 4.52
  279.102 C15H18ClNO2+ 3 279.1021 -0.22
  327.0802 C17H14ClN3O2+ 1 327.0769 9.99
  328.085 C16[13]CH14ClN3O2+ 1 328.0808 12.92
  341.1461 C20H22ClN2O+ 1 341.1415 13.51
  384.1492 C21H23ClN3O2+ 1 384.1473 4.89
  385.1514 C20[13]CH23ClN3O2+ 1 385.1512 0.48
  386.1482 C21H23[37]ClN3O2+ 1 386.1449 8.52
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  117.0218 1136 39
  141.0706 464 16
  145.0529 7608 265
  147.0499 2044 71
  153.0696 320 11
  154.0768 1044 36
  169.1013 1648 57
  171.0325 5932 206
  172.0355 836 29
  173.0297 1412 49
  197.0969 28680 999
  198.1 4620 160
  199.1025 424 14
  200.0597 1216 42
  277.1002 1324 46
  279.102 420 14
  327.0802 5448 189
  328.085 584 20
  341.1461 416 14
  384.1492 8200 285
  385.1514 2324 80
  386.1482 3112 108
//