ACCESSION: MSBNK-Eawag-EQ00316909
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-00di-9100000000-0ce1d7a66a0725a4be00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.41
  51.0229 C4H3+ 1 51.0229 0.22
  61.0073 C5H+ 1 61.0073 -0.27
  62.0151 C5H2+ 1 62.0151 -0.13
  63.0229 C5H3+ 1 63.0229 -0.17
  72.9839 C3H2Cl+ 1 72.984 -0.33
  74.0151 C6H2+ 1 74.0151 -0.41
  75.0229 C6H3+ 1 75.0229 -0.79
  82.945 CHCl2+ 1 82.945 -0.24
  83.9763 C4HCl+ 1 83.9761 1.63
  84.984 C4H2Cl+ 1 84.984 0.84
  86.9632 C3ClO+ 1 86.9632 0.1
  88.0183 C6H2N+ 1 88.0182 1.71
  89.0386 C7H5+ 1 89.0386 0.67
  90.0339 C6H4N+ 1 90.0338 0.64
  95.0492 C6H7O+ 2 95.0491 0.95
  96.984 C5H2Cl+ 1 96.984 0.75
  99.023 C8H3+ 1 99.0229 0.52
  100.018 C7H2N+ 1 100.0182 -2
  106.945 C3HCl2+ 1 106.945 0.63
  108.984 C6H2Cl+ 1 108.984 0.31
  109.992 C6H3Cl+ 1 109.9918 1.68
  132.9606 C5H3Cl2+ 1 132.9606 -0.29
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  50.0152 696978.2 20
  51.0229 547971.2 15
  61.0073 1092195.4 31
  62.0151 2343577 67
  63.0229 5524588 159
  72.9839 12177912 352
  74.0151 34538164 999
  75.0229 5838323.5 168
  82.945 9258127 267
  83.9763 710679.4 20
  84.984 735249.1 21
  86.9632 405004.1 11
  88.0183 681938.8 19
  89.0386 685086.6 19
  90.0339 671316.9 19
  95.0492 437281.7 12
  96.984 1548765 44
  99.023 439486.8 12
  100.018 774561.6 22
  106.945 1766265.6 51
  108.984 6574269 190
  109.992 422554.9 12
  132.9606 1663762.4 48
//
