ACCESSION: MSBNK-Eawag-EQ00316905
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-0540-0900000000-e54b38ceb453520730d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0151 C6H2+ 1 74.0151 0.52
  84.9839 C4H2Cl+ 1 84.984 -0.51
  86.9632 C3ClO+ 1 86.9632 0.01
  98.9996 C5H4Cl+ 1 98.9996 -0.49
  108.984 C6H2Cl+ 1 108.984 0.66
  120.9608 C4H3Cl2+ 1 120.9606 1.59
  123.9948 C6H3ClN+ 2 123.9949 -0.71
  125.0027 C6H4ClN+ 2 125.0027 -0.12
  126.9947 C6H4ClO+ 2 126.9945 1.05
  128.0023 C6H5ClO+ 2 128.0023 -0.48
  132.9606 C5H3Cl2+ 1 132.9606 -0.29
  142.0055 C6H5ClNO+ 3 142.0054 0.8
  144.9606 C6H3Cl2+ 1 144.9606 -0.35
  151.0186 C8H6ClN+ 1 151.0183 1.79
  159.9715 C6H4Cl2N+ 2 159.9715 -0.2
  160.9792 C6H5Cl2N+ 2 160.9794 -0.94
  162.9711 C6H5Cl2O+ 1 162.9712 -0.3
  163.0184 C9H6ClN+ 2 163.0183 0.28
  164.0263 C9H7ClN+ 2 164.0262 0.67
  165.034 C9H8ClN+ 2 165.034 -0.15
  172.9668 C6H3Cl2N2+ 2 172.9668 0.02
  173.987 C7H6Cl2N+ 2 173.9872 -0.94
  183.9715 C8H4Cl2N+ 2 183.9715 -0.08
  185.9871 C8H6Cl2N+ 2 185.9872 -0.37
  189.0214 C10H6ClN2+ 2 189.0214 -0.01
  190.0292 C10H7ClN2+ 2 190.0292 -0.39
  271.0037 C11H9Cl2N2O2+ 2 271.0036 0.44
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  74.0151 350552.9 11
  84.9839 1470836.6 47
  86.9632 1298185.1 41
  98.9996 1668186.9 53
  108.984 3667027 117
  120.9608 686603.9 21
  123.9948 1170031.2 37
  125.0027 1536326.2 49
  126.9947 1896787.8 60
  128.0023 1735773 55
  132.9606 31217446 999
  142.0055 327323.9 10
  144.9606 1901233.9 60
  151.0186 740843.8 23
  159.9715 14518633 464
  160.9792 1582264.5 50
  162.9711 2266770.2 72
  163.0184 1041470.1 33
  164.0263 1067155 34
  165.034 598875.6 19
  172.9668 12990870 415
  173.987 629167.9 20
  183.9715 791021.9 25
  185.9871 14698860 470
  189.0214 3325329.2 106
  190.0292 3100507 99
  271.0037 1627750.1 52
//
