ACCESSION: MSBNK-Athens_Univ-AU387302
RECORD_TITLE: Tolfenpyrad; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 12.438 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$FOCUSED_ION: BASE_PEAK 150.1125
MS$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$SPLASH: splash10-001r-0209000000-8e7b6b27112eb3301459
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  145.0526 C6H10ClN2+ 2 145.0527 -0.6
  169.0995 C7H18ClO2+ 4 169.099 3.27
  171.032 C7H8ClN2O+ 2 171.032 0.03
  173.0294 C7H8[37]ClN2O+ 1 173.0296 -0.95
  197.0967 C11H16ClN+ 4 197.0966 0.58
  198.0997 C10[13]CH16ClN+ 1 198.1005 -3.82
  200.0587 C8H11ClN3O+ 4 200.0585 0.86
  277.0989 C16H18ClO2+ 3 277.099 -0.44
  327.0787 C17H14ClN3O2+ 1 327.0769 5.62
  369.1272 C20H20ClN3O2+ 1 369.1239 9.03
  384.149 C21H23ClN3O2+ 1 384.1473 4.28
  385.153 C20[13]CH23ClN3O2+ 1 385.1512 4.53
  386.1466 C21H23[37]ClN3O2+ 1 386.1449 4.42
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  145.0526 1692 38
  169.0995 448 10
  171.032 2600 59
  173.0294 624 14
  197.0967 11728 269
  198.0997 1796 41
  200.0587 684 15
  277.0989 508 11
  327.0787 2260 51
  369.1272 2092 48
  384.149 43460 999
  385.153 10556 242
  386.1466 12192 280
//