ACCESSION: MSBNK-Eawag-EQ00316904
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-0abi-0900000000-b0d411de60d38c732a43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.984 C4H2Cl+ 1 84.984 1.02
  98.9996 C5H4Cl+ 1 98.9996 0.21
  108.9839 C6H2Cl+ 1 108.984 -0.32
  120.9606 C4H3Cl2+ 1 120.9606 -0.05
  123.995 C6H3ClN+ 1 123.9949 1.07
  125.0025 C6H4ClN+ 2 125.0027 -1.1
  126.9945 C6H4ClO+ 2 126.9945 0.03
  128.0024 C6H5ClO+ 2 128.0023 0.23
  132.9606 C5H3Cl2+ 1 132.9606 -0.4
  142.0056 C6H5ClNO+ 3 142.0054 1.02
  144.9607 C6H3Cl2+ 1 144.9606 0.8
  159.9715 C6H4Cl2N+ 2 159.9715 -0.3
  160.9794 C6H5Cl2N+ 2 160.9794 0.29
  162.9711 C6H5Cl2O+ 1 162.9712 -0.58
  165.0338 C9H8ClN+ 2 165.034 -0.98
  172.9668 C6H3Cl2N2+ 2 172.9668 -0.15
  183.9715 C8H4Cl2N+ 2 183.9715 0.08
  185.9871 C8H6Cl2N+ 2 185.9872 -0.46
  189.0213 C10H6ClN2+ 2 189.0214 -0.49
  190.0292 C10H7ClN2+ 2 190.0292 -0.31
  224.9978 C13H4ClNO+ 3 224.9976 0.94
  271.0034 C11H9Cl2N2O2+ 2 271.0036 -0.46
  298.9989 C12H9Cl2N2O3+ 2 298.9985 1.43
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  84.984 1290517.4 37
  98.9996 901919.9 26
  108.9839 919378.2 26
  120.9606 563868.9 16
  123.995 986088.9 28
  125.0025 582765.9 16
  126.9945 1754677.9 50
  128.0024 1963159.2 57
  132.9606 16226421 471
  142.0056 395814.3 11
  144.9607 881044.8 25
  159.9715 34388300 999
  160.9794 1680090.5 48
  162.9711 1794689.6 52
  165.0338 877370.9 25
  172.9668 17305166 502
  183.9715 359030.9 10
  185.9871 18439692 535
  189.0213 1164800.5 33
  190.0292 2673136.2 77
  224.9978 758226.2 22
  271.0034 7469130 216
  298.9989 2590119.2 75
//
