ACCESSION: MSBNK-Eawag-EQ417106
RECORD_TITLE: Chlorothalonil-TP R471811; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0api-1900000000-53b5e9ebf263d4427be6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9632 CClO+ 1 62.9632 0.34
  72.9839 C3H2Cl+ 1 72.984 -1.06
  82.945 CHCl2+ 1 82.945 0.26
  86.9632 C3ClO+ 1 86.9632 0.28
  92.997 C5HO2+ 1 92.9971 -0.72
  95.976 C5HCl+ 1 95.9761 -1.29
  96.9839 C5H2Cl+ 1 96.984 -0.3
  101.974 C3HClNO+ 1 101.9741 -0.69
  106.945 C3HCl2+ 1 106.945 0.21
  109.9793 C5HClN+ 1 109.9792 0.5
  110.9873 C5H2ClN+ 1 110.987 2.26
  113.0235 C5H5O3+ 1 113.0233 1.45
  118.945 C4HCl2+ 1 118.945 0.25
  122.9871 C6H2ClN+ 1 122.987 0.92
  123.0077 C6H3O3+ 2 123.0077 0.63
  123.9711 C6HClO+ 2 123.971 0.75
  128.9738 C5H2ClO2+ 2 128.9738 0.36
  129.9375 C5Cl2+ 1 129.9372 2.76
  130.945 C5HCl2+ 1 130.945 0.32
  137.9745 C3H4Cl2N2+ 2 137.9746 -0.55
  140.906 C3Cl3+ 1 140.906 -0.34
  140.9735 C6H2ClO2+ 1 140.9738 -1.71
  141.9371 C6Cl2+ 1 141.9372 -0.46
  145.9561 C5H2Cl2N+ 1 145.9559 1.59
  146.9403 C2H4Cl3N+ 2 146.9404 -0.83
  151.0141 C6H3N2O3+ 1 151.0138 1.63
  157.9556 C6H2Cl2N+ 1 157.9559 -1.7
  158.9402 C3H4Cl3N+ 2 158.9404 -1.14
  158.9638 C6H3Cl2N+ 1 158.9637 0.84
  159.9478 C6H2Cl2O+ 2 159.9477 0.61
  164.9058 C5Cl3+ 1 164.906 -1.31
  166.9218 C5H2Cl3+ 1 166.9217 0.68
  168.9793 C6H2ClN2O2+ 1 168.9799 -3.45
  176.9949 C6H6ClO4+ 1 176.9949 -0.19
  191.9166 C6HCl3N+ 2 191.9169 -1.55
  192.9004 C6Cl3O+ 2 192.9009 -2.61
  204.8997 C2HCl2NO4S+ 1 204.8998 -0.28
  221.927 C7H3Cl3NO+ 2 221.9275 -2.11
  222.911 C7H2Cl3O2+ 2 222.9115 -2.05
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  62.9632 18900.9 28
  72.9839 74716 111
  82.945 148972.9 222
  86.9632 19427.4 29
  92.997 8590.1 12
  95.976 27178.7 40
  96.9839 7983.5 11
  101.974 25482.8 38
  106.945 669120.2 999
  109.9793 35791.7 53
  110.9873 7898.1 11
  113.0235 5648.4 8
  118.945 23621.1 35
  122.9871 36033.7 53
  123.0077 9449.1 14
  123.9711 44751.1 66
  128.9738 15532.7 23
  129.9375 6136.5 9
  130.945 392011.1 585
  137.9745 6427.8 9
  140.906 19603.8 29
  140.9735 9407 14
  141.9371 63279.9 94
  145.9561 39334.1 58
  146.9403 31889.1 47
  151.0141 6415.1 9
  157.9556 9991.8 14
  158.9402 21767 32
  158.9638 6017.9 8
  159.029 16366.8 24
  159.9478 22154.8 33
  164.9058 40142.1 59
  166.9218 504845.5 753
  168.9793 8316 12
  176.9949 11420.9 17
  191.9166 6971.7 10
  192.9004 8202.9 12
  204.8997 64713 96
  221.927 6519.9 9
  222.911 18324.8 27
//