ACCESSION: MSBNK-Eawag-EQ00316907
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-05ai-4900000000-0bdcdc9e8204e7018f83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0151 C5H2+ 1 62.0151 0.67
  63.0229 C5H3+ 1 63.0229 -0.6
  72.9839 C3H2Cl+ 1 72.984 -0.44
  74.015 C6H2+ 1 74.0151 -0.72
  75.0228 C6H3+ 1 75.0229 -1.2
  82.9449 CHCl2+ 1 82.945 -0.52
  84.9839 C4H2Cl+ 1 84.984 -0.24
  86.9632 C3ClO+ 1 86.9632 0.27
  88.0179 C6H2N+ 1 88.0182 -2.62
  89.0385 C7H5+ 1 89.0386 -0.53
  90.0338 C6H4N+ 1 90.0338 -0.63
  96.984 C5H2Cl+ 1 96.984 0.51
  98.9996 C5H4Cl+ 1 98.9996 0.21
  106.945 C3HCl2+ 1 106.945 0.13
  108.984 C6H2Cl+ 1 108.984 0.03
  109.9918 C6H3Cl+ 1 109.9918 -0.13
  114.0338 C8H4N+ 1 114.0338 -0.64
  123.9948 C6H3ClN+ 2 123.9949 -0.34
  125.0027 C6H4ClN+ 2 125.0027 0.3
  126.9943 C6H4ClO+ 1 126.9945 -1.89
  127.0417 C9H5N+ 1 127.0417 0.11
  128.0023 C6H5ClO+ 2 128.0023 -0.12
  128.0494 C9H6N+ 1 128.0495 -0.34
  132.9606 C5H3Cl2+ 1 132.9606 -0.52
  144.9606 C6H3Cl2+ 1 144.9606 0.07
  151.0183 C8H6ClN+ 2 151.0183 -0.03
  155.0603 C10H7N2+ 2 155.0604 -0.66
  160.9792 C6H5Cl2N+ 2 160.9794 -1.04
  162.9713 C6H5Cl2O+ 1 162.9712 0.92
  163.0181 C9H6ClN+ 2 163.0183 -1.12
  164.0259 C9H7ClN+ 2 164.0262 -1.38
  172.9667 C6H3Cl2N2+ 2 172.9668 -0.6
  189.0213 C10H6ClN2+ 2 189.0214 -0.49
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  62.0151 277042.3 11
  63.0229 1187427.4 49
  72.9839 6897888.5 287
  74.015 10285056 429
  75.0228 1004668.5 41
  82.9449 6111926.5 254
  84.9839 789642.8 32
  86.9632 4642418.5 193
  88.0179 280195.4 11
  89.0385 450227.8 18
  90.0338 1056437 44
  96.984 1082700 45
  98.9996 1494684.4 62
  106.945 1455152 60
  108.984 20734512 864
  109.9918 911869.4 38
  114.0338 658270.7 27
  123.9948 786877.2 32
  125.0027 3302591.2 137
  126.9943 551250.9 22
  127.0417 660488.7 27
  128.0023 632178.9 26
  128.0494 1071579.2 44
  132.9606 23949414 999
  144.9606 1856716.8 77
  151.0183 420772.2 17
  155.0603 915282.3 38
  160.9792 323085.9 13
  162.9713 939252.6 39
  163.0181 379178 15
  164.0259 995864.1 41
  172.9667 4586403 191
  189.0213 2032656.5 84
//
