ACCESSION: MSBNK-Eawag-EQ00316906
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-001i-1900000000-57715e4d84ff6497c31e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.9839 C3H2Cl+ 1 72.984 -0.44
  74.015 C6H2+ 1 74.0151 -0.72
  82.945 CHCl2+ 1 82.945 0.22
  84.9839 C4H2Cl+ 1 84.984 -0.15
  86.9633 C3ClO+ 1 86.9632 0.54
  98.9996 C5H4Cl+ 1 98.9996 0.21
  108.984 C6H2Cl+ 1 108.984 0.38
  120.9609 C4H3Cl2+ 1 120.9606 2.22
  123.9949 C6H3ClN+ 2 123.9949 0.46
  125.0027 C6H4ClN+ 2 125.0027 0.49
  126.9946 C6H4ClO+ 2 126.9945 0.33
  128.0023 C6H5ClO+ 2 128.0023 -0.48
  128.0492 C9H6N+ 1 128.0495 -2.25
  132.9606 C5H3Cl2+ 1 132.9606 -0.29
  144.9607 C6H3Cl2+ 1 144.9606 0.28
  151.0184 C8H6ClN+ 2 151.0183 0.67
  155.0604 C10H7N2+ 2 155.0604 -0.07
  159.9715 C6H4Cl2N+ 2 159.9715 -0.11
  160.9792 C6H5Cl2N+ 2 160.9794 -1.04
  162.971 C6H5Cl2O+ 1 162.9712 -1.05
  163.0182 C9H6ClN+ 2 163.0183 -0.94
  164.0259 C9H7ClN+ 2 164.0262 -1.47
  172.9667 C6H3Cl2N2+ 2 172.9668 -0.33
  183.9718 C8H4Cl2N+ 2 183.9715 1.25
  185.9871 C8H6Cl2N+ 2 185.9872 -0.29
  189.0213 C10H6ClN2+ 2 189.0214 -0.65
  190.0294 C10H7ClN2+ 2 190.0292 0.73
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  72.9839 1248159.5 30
  74.015 1845754 44
  82.945 1287725.4 31
  84.9839 1555643.6 37
  86.9633 3945813 95
  98.9996 2644811.2 63
  108.984 10479733 252
  120.9609 754174.5 18
  123.9949 1724633.5 41
  125.0027 3355766.5 80
  126.9946 1314485.4 31
  128.0023 1780030.2 42
  128.0492 538235.6 12
  132.9606 41488088 999
  144.9607 3098719 74
  151.0184 1093818.8 26
  155.0604 1649524.8 39
  159.9715 5192924 125
  160.9792 1369147.2 32
  162.971 2510111.2 60
  163.0182 1166182.1 28
  164.0259 1821054.8 43
  172.9667 11861394 285
  183.9718 516391.5 12
  185.9871 9713604 233
  189.0213 4526101.5 108
  190.0294 1138473.2 27
//
