ACCESSION: MSBNK-Eawag-EQ00316908
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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-9400000000-60b5605127833c1ce8b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.15
  61.0073 C5H+ 1 61.0073 0.17
  62.0151 C5H2+ 1 62.0151 -0.32
  63.0229 C5H3+ 1 63.0229 -0.48
  72.9839 C3H2Cl+ 1 72.984 -0.44
  74.0151 C6H2+ 1 74.0151 -0.61
  75.0229 C6H3+ 1 75.0229 -0.48
  82.9449 CHCl2+ 1 82.945 -0.42
  83.9761 C4HCl+ 1 83.9761 -0.91
  84.9839 C4H2Cl+ 1 84.984 -0.06
  86.9633 C3ClO+ 2 86.9632 0.71
  88.0183 C6H2N+ 1 88.0182 1.19
  89.0385 C7H5+ 1 89.0386 -0.87
  90.0339 C6H4N+ 1 90.0338 0.64
  95.0489 C6H7O+ 1 95.0491 -2.02
  96.9839 C5H2Cl+ 1 96.984 -0.36
  98.9996 C5H4Cl+ 1 98.9996 -0.33
  99.0229 C8H3+ 1 99.0229 0.22
  100.0181 C7H2N+ 1 100.0182 -1.01
  106.9451 C3HCl2+ 1 106.945 0.77
  108.984 C6H2Cl+ 1 108.984 0.1
  109.9919 C6H3Cl+ 1 109.9918 0.7
  114.0338 C8H4N+ 1 114.0338 -0.03
  123.9949 C6H3ClN+ 2 123.9949 0.52
  125.0027 C6H4ClN+ 2 125.0027 0.18
  127.0416 C9H5N+ 1 127.0417 -0.67
  128.0492 C9H6N+ 1 128.0495 -1.77
  132.9606 C5H3Cl2+ 1 132.9606 -0.4
  144.9607 C6H3Cl2+ 1 144.9606 0.7
  189.0214 C10H6ClN2+ 2 189.0214 0.23
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  51.0229 325984.6 11
  61.0073 371106.7 13
  62.0151 1245787.8 45
  63.0229 3468496 126
  72.9839 13074176 477
  74.0151 27325580 999
  75.0229 3763086.8 137
  82.9449 11082551 405
  83.9761 350142.7 12
  84.9839 788416 28
  86.9633 2043179.9 74
  88.0183 463560.4 16
  89.0385 797429.4 29
  90.0339 1469829.2 53
  95.0489 454219.4 16
  96.9839 1965316 71
  98.9996 812607.6 29
  99.0229 293949.2 10
  100.0181 521358 19
  106.9451 2477064.5 90
  108.984 15731947 575
  109.9919 878453.6 32
  114.0338 853166.3 31
  123.9949 445604.9 16
  125.0027 1391285.8 50
  127.0416 699222.7 25
  128.0492 734010.7 26
  132.9606 8726582 319
  144.9607 600105.8 21
  189.0214 300781.8 10
//
