ACCESSION: MSBNK-Eawag-EQ417108
RECORD_TITLE: Chlorothalonil-TP R471811; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+
DATE: 2019.12.03
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], M. Stravs [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4171

CH$NAME: Chlorothalonil-TP R471811
CH$NAME: 2,4-dicarbamoyl-3,5,6-trichlorobenzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₅Cl₃N₂O₅S
CH$EXACT_MASS: 345.8985
CH$SMILES: NC(=O)C1=C(Cl)C(C(N)=O)=C(C(Cl)=C1Cl)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8H5Cl3N2O5S/c9-3-1(7(12)14)4(10)5(11)6(19(16,17)18)2(3)8(13)15/h(H2,12,14)(H2,13,15)(H,16,17,18)
CH$LINK: PUBCHEM CID:138402810
CH$LINK: INCHIKEY NLCNUAPJCIAONV-UHFFFAOYSA-N

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 17500
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 1.062 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 346.906
MS$FOCUSED_ION: PRECURSOR_M/Z 346.9058
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.1

PK$SPLASH: splash10-0a4j-9800000000-11120540b19daf800fd8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0181 C3H2N+ 1 52.0182 -1.32
  61.0073 C5H+ 1 61.0073 -0.01
  61.9792 CHClN+ 1 61.9792 -0.01
  62.0151 C5H2+ 1 62.0151 0.4
  62.9632 CClO+ 1 62.9632 0.22
  70.9682 C3Cl+ 1 70.9683 -0.8
  71.9761 C3HCl+ 1 71.9761 -0.66
  72.9839 C3H2Cl+ 1 72.984 -0.22
  73.9793 C2HClN+ 1 73.9792 0.89
  75.0104 C5HN+ 1 75.0104 0.07
  76.0183 C5H2N+ 1 76.0182 1.26
  77.0021 C5HO+ 1 77.0022 -1.08
  82.945 CHCl2+ 1 82.945 -0.02
  83.9762 C4HCl+ 1 83.9761 0.56
  84.984 C4H2Cl+ 1 84.984 0.67
  85.9794 C3HClN+ 1 85.9792 2.23
  86.9633 C3ClO+ 2 86.9632 0.72
  88.0183 C6H2N+ 1 88.0182 0.94
  94.9683 C5Cl+ 1 94.9683 0.1
  95.9761 C5HCl+ 1 95.9761 -0.02
  96.9841 C5H2Cl+ 1 96.984 1.59
  97.9792 C4HClN+ 1 97.9792 0.01
  98.987 C4H2ClN+ 1 98.987 -0.18
  106.945 C3HCl2+ 1 106.945 0.21
  107.9402 C2Cl2N+ 1 107.9402 0.07
  107.9762 C6HCl+ 1 107.9761 1.04
  109.9791 C5HClN+ 1 109.9792 -0.68
  110.9631 C5ClO+ 1 110.9632 -1.4
  110.9871 C5H2ClN+ 1 110.987 0.4
  116.9062 CCl3+ 1 116.906 1.34
  117.9375 C4Cl2+ 1 117.9372 2.99
  118.9453 C4HCl2+ 1 118.945 2.49
  120.9715 C6ClN+ 2 120.9714 0.73
  121.9791 C6HClN+ 1 121.9792 -0.68
  122.9633 C6ClO+ 2 122.9632 0.28
  122.9875 C6H2ClN+ 1 122.987 3.9
  123.9709 C6HClO+ 1 123.971 -1.28
  129.9373 C5Cl2+ 1 129.9372 1.23
  130.945 C5HCl2+ 1 130.945 0.2
  132.9713 C7ClN+ 1 132.9714 -0.92
  140.9063 C3Cl3+ 1 140.906 2.04
  141.9373 C6Cl2+ 1 141.9372 1.16
  164.9049 Cl2HNO3S+ 1 164.9049 0.41
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  52.0181 5857.8 9
  61.0073 72543.8 111
  61.9792 13292 20
  62.0151 18874.6 29
  62.9632 104765.4 161
  70.9682 18743.5 28
  71.9761 66247.3 101
  72.9839 77218.5 118
  73.9793 8016.6 12
  75.0104 45079.9 69
  76.0183 9168.2 14
  77.0021 18676.3 28
  82.945 182366.5 280
  83.9762 45693.2 70
  84.984 5659.9 8
  85.9794 9585.2 14
  86.9633 22054.5 33
  88.0183 12554.1 19
  94.9683 40946.7 63
  95.9761 435836.9 670
  96.9841 92704.8 142
  97.9792 4528 6
  98.987 4864.4 7
  106.945 649064.8 999
  107.9402 4986.4 7
  107.9762 25678.2 39
  109.9791 40095.2 61
  110.9631 7253.9 11
  110.9871 16419.1 25
  116.9062 7004.6 10
  117.9375 6720.2 10
  118.9453 11478.3 17
  120.9715 12809.8 19
  121.9791 12693.2 19
  122.9633 7130.2 10
  122.9875 9111.4 14
  123.9709 25161.7 38
  129.9373 58124.6 89
  130.945 122152.4 188
  132.9713 7067.4 10
  140.9063 12969.3 19
  141.9373 133096.2 204
  164.9049 5393.1 8
//