ACCESSION: MSBNK-Eawag-EQ00316903
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3169
CH$NAME: Mefenpyr-diethyl
CH$NAME: diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H18Cl2N2O4
CH$EXACT_MASS: 372.0643624
CH$SMILES: CCOC(=O)C1=NN(C2=C(Cl)C=C(Cl)C=C2)C(C)(C1)C(=O)OCC
CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3
CH$LINK: CAS 135590-91-9
CH$LINK: PUBCHEM CID:10937610
CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9112846
AC$INSTRUMENT: Q Exactive Plus
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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400
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 11.907 min
MS$FOCUSED_ION: BASE_PEAK 373.0719
MS$FOCUSED_ION: PRECURSOR_M/Z 373.0716
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 306650994.19
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0aba-0941000000-d99ad6e3a58042757b89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.984 C4H2Cl+ 1 84.984 0.48
  126.9945 C6H4ClO+ 2 126.9945 -0.51
  128.0023 C6H5ClO+ 2 128.0023 -0.24
  132.9605 C5H3Cl2+ 1 132.9606 -0.63
  159.9715 C6H4Cl2N+ 2 159.9715 -0.11
  160.9793 C6H5Cl2N+ 2 160.9794 -0.56
  172.9668 C6H3Cl2N2+ 2 172.9668 -0.15
  173.9872 C7H6Cl2N+ 2 173.9872 0.37
  185.9871 C8H6Cl2N+ 2 185.9872 -0.46
  224.9976 C13H4ClNO+ 3 224.9976 -0.01
  252.9926 C14H4ClNO2+ 2 252.9925 0.44
  271.0034 C11H9Cl2N2O2+ 2 271.0036 -0.46
  298.9985 C12H9Cl2N2O3+ 2 298.9985 0.1
  327.0297 C14H13Cl2N2O3+ 1 327.0298 -0.22
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  84.984 547972.7 14
  126.9945 672307.8 18
  128.0023 899612.9 24
  132.9605 2835742 77
  159.9715 36769004 999
  160.9793 1483883.5 40
  172.9668 12685144 344
  173.9872 835688.2 22
  185.9871 13019465 353
  224.9976 812315.1 22
  252.9926 2189999 59
  271.0034 11829642 321
  298.9985 18846450 512
  327.0297 14960479 406
//
