ACCESSION: MSBNK-Eawag-EQ417153
RECORD_TITLE: Chlorothalonil-TP R471811; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (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$CHROMATOGRAPHY: RETENTION_TIME 1.041 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 346.8881
MS$FOCUSED_ION: PRECURSOR_M/Z 344.8912
MS$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: splash10-0udu-0779000000-a95aee8a5fdc9ae82289
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9984 C3NO- 1 65.9985 -1.34
79.9573 O3S- 1 79.9574 -1.28
96.9601 HO4S- 1 96.9601 -0.12
97.9802 C4HClN- 1 97.9803 -1.1
114.9262 ClO3S- 1 114.9262 -0.05
121.9804 C6HClN- 1 121.9803 0.89
137.9751 C6HClNO- 2 137.9752 -0.95
158.9408 C6HCl2O- 2 158.941 -1.04
165.97 C7HClNO2- 2 165.9701 -0.54
178.9228 C6H2Cl3- 1 178.9228 0.51
185.9523 C7H2Cl2NO- 1 185.9519 2.18
194.9176 C6H2Cl3O- 1 194.9177 -0.37
201.9468 C7H2Cl2NO2- 1 201.9468 0.09
219.9128 C7HCl3NO- 2 219.9129 -0.37
221.9284 C7H3Cl3NO- 2 221.9286 -0.68
237.9235 C7H3Cl3NO2- 1 237.9235 0.24
258.8808 C6H2Cl3O3S- 1 258.8796 4.71
301.8854 C7H3Cl3NO4S- 1 301.8854 -0.04
344.8913 C8H4Cl3N2O5S- 1 344.8912 0.17
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
65.9984 36302.4 3
79.9573 182581.3 18
96.9601 833735.1 83
97.9802 76170.8 7
114.9262 1132649.6 113
121.9804 377108.6 37
137.9751 47776.8 4
158.9408 321948 32
165.97 380347 37
178.9228 149561.6 14
185.9523 57617.1 5
194.9176 6717638 670
201.9468 554871.3 55
219.9128 87521.3 8
221.9284 189702.9 18
237.9235 7757205 774
258.8808 52481 5
301.8854 10007009 999
344.8913 765924.9 76
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