ACCESSION: MSBNK-Eawag-EQ00316902
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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: splash10-004i-0019000000-b339c780b3cc4f4e8ee2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  159.9715 C6H4Cl2N+ 2 159.9715 -0.49
  172.967 C6H3Cl2N2+ 2 172.9668 1.26
  252.9924 C14H4ClNO2+ 2 252.9925 -0.34
  271.0035 C11H9Cl2N2O2+ 2 271.0036 -0.12
  298.9985 C12H9Cl2N2O3+ 2 298.9985 0.2
  327.0296 C14H13Cl2N2O3+ 1 327.0298 -0.4
  359.0555 C15H17Cl2N2O4+ 1 359.056 -1.35
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  159.9715 6093343.5 65
  172.967 1145271 12
  252.9924 1168847.2 12
  271.0035 2531811.2 27
  298.9985 9162521 98
  327.0296 92553120 999
  359.0555 1336754.5 14
//
