ACCESSION: MSBNK-Eawag-EQ417103
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.062 min
AC$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: splash10-00fr-0294000000-4719782d9fc09537d926
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.9738 C5H2ClO2+ 2 128.9738 0.36
166.9217 C5H2Cl3+ 1 166.9217 0.23
173.9507 C6H2Cl2NO+ 2 173.9508 -0.28
186.9349 C7HCl2O2+ 2 186.9348 0.5
194.9165 C6H2Cl3O+ 1 194.9166 -0.28
201.9459 C7H2Cl2NO2+ 2 201.9457 1.08
204.9011 C7Cl3O+ 1 204.9009 0.64
221.9274 C7H3Cl3NO+ 2 221.9275 -0.18
222.9116 C7H2Cl3O2+ 1 222.9115 0.41
229.9407 C8H2Cl2NO3+ 2 229.9406 0.37
247.9064 C8HCl3NO2+ 2 247.9067 -1.25
248.8908 C8Cl3O3+ 2 248.8908 0.03
265.9175 C8H3Cl3NO3+ 1 265.9173 0.84
266.9017 C8H2Cl3O4+ 2 266.9013 1.28
286.8737 C7H2Cl3O4S+ 1 286.8734 1.13
311.8681 C8HCl3NO4S+ 1 311.8686 -1.64
312.8527 C8Cl3O5S+ 1 312.8527 0.01
329.8791 C8H3Cl3NO5S+ 1 329.8792 -0.22
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
128.9738 9561 13
166.9217 171998.1 236
173.9507 35960.5 49
186.9349 130145.9 178
194.9165 26087.1 35
201.9459 16944.6 23
204.9011 82497.9 113
221.9274 284303.4 390
222.9116 726585.8 999
229.9407 281543.7 387
247.9064 11786.1 16
248.8908 17218.5 23
265.9175 71853 98
266.9017 107769.7 148
286.8737 14880.6 20
311.8681 12444.8 17
312.8527 438656.1 603
329.8791 342784.5 471
//
