ACCESSION: MSBNK-Eawag-EQ417109
RECORD_TITLE: Chlorothalonil-TP R471811; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-06r2-9300000000-f654d957f020e48522e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0073 C5H+ 1 61.0073 0.18
61.9791 CHClN+ 1 61.9792 -1.37
62.0151 C5H2+ 1 62.0151 0.52
62.9632 CClO+ 1 62.9632 -0.09
70.9683 C3Cl+ 1 70.9683 -0.05
71.9761 C3HCl+ 1 71.9761 -0.02
72.9839 C3H2Cl+ 1 72.984 -0.11
75.0104 C5HN+ 1 75.0104 0.58
76.018 C5H2N+ 1 76.0182 -2.76
77.0022 C5HO+ 1 77.0022 -0.29
82.945 CHCl2+ 1 82.945 -0.3
83.9762 C4HCl+ 1 83.9761 0.38
85.979 C3HClN+ 1 85.9792 -1.94
86.0026 C6N+ 1 86.0025 0.37
86.9632 C3ClO+ 1 86.9632 0.28
87.0103 C6HN+ 1 87.0104 -0.92
88.0183 C6H2N+ 1 88.0182 1.11
94.9683 C5Cl+ 1 94.9683 0.02
95.9761 C5HCl+ 1 95.9761 0.06
96.984 C5H2Cl+ 1 96.984 0.65
105.9372 C3Cl2+ 1 105.9372 0.02
106.945 C3HCl2+ 1 106.945 0.21
107.9399 C2Cl2N+ 1 107.9402 -3.04
107.9761 C6HCl+ 1 107.9761 0.12
109.9793 C5HClN+ 1 109.9792 0.99
117.9369 C4Cl2+ 1 117.9372 -1.99
121.9794 C6HClN+ 1 121.9792 1.39
122.9629 C6ClO+ 1 122.9632 -2.45
123.9711 C6HClO+ 2 123.971 0.81
129.9369 C5Cl2+ 1 129.9372 -1.94
130.9448 C5HCl2+ 1 130.945 -1.31
132.971 C7ClN+ 1 132.9714 -3.1
140.9059 C3Cl3+ 1 140.906 -1.1
141.9372 C6Cl2+ 1 141.9372 0.4
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
61.0073 229866.2 490
61.9791 15805.7 33
62.0151 64747.9 138
62.9632 137827.6 294
70.9683 44169 94
71.9761 121054 258
72.9839 67109.9 143
75.0104 57479.6 122
76.018 13337.6 28
77.0022 17803.7 37
82.945 160547.5 342
83.9762 64564.7 137
85.979 14511 30
86.0026 13794.9 29
86.9632 23464.1 50
87.0103 6084.6 12
88.0183 13896.1 29
94.9683 92043.6 196
95.9761 468160.4 999
96.984 111563.1 238
105.9372 9493.7 20
106.945 342523.5 730
107.9399 6555.8 13
107.9761 45596.1 97
109.9793 40912.7 87
117.9369 15842.6 33
121.9794 5603.5 11
122.9629 13565.9 28
123.9711 11048.5 23
129.9369 38001.1 81
130.9448 35621.1 76
132.971 12704 27
140.9059 8599.2 18
141.9372 103300.5 220
//
