ACCESSION: MSBNK-Eawag-EQ417154
RECORD_TITLE: Chlorothalonil-TP R471811; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-0006-1920000000-48651f180628641984d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9985 C3NO- 1 65.9985 -0.3
79.9574 O3S- 1 79.9574 0.53
89.9986 C5NO- 2 89.9985 0.67
96.9602 HO4S- 1 96.9601 0.98
97.9804 C4HClN- 1 97.9803 0.92
114.9263 ClO3S- 1 114.9262 0.35
121.9804 C6HClN- 1 121.9803 0.52
122.9643 C6ClO- 2 122.9643 -0.15
137.9748 C6HClNO- 1 137.9752 -3.05
148.9918 C7H2ClN2- 1 148.9912 3.91
158.9411 C6HCl2O- 2 158.941 0.4
165.9699 C7HClNO2- 2 165.9701 -1.64
178.9229 C6H2Cl3- 1 178.9228 0.85
194.9176 C6H2Cl3O- 1 194.9177 -0.22
201.9471 C7H2Cl2NO2- 1 201.9468 1.37
219.9122 C2H2Cl2N2O4S- 2 219.9118 1.82
237.9236 C7H3Cl3NO2- 1 237.9235 0.56
301.885 C7H3Cl3NO4S- 1 301.8854 -1.26
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
65.9985 169289.9 26
79.9574 356848.2 54
89.9986 58317.8 8
96.9602 774211.4 119
97.9804 249705.1 38
114.9263 1238742.5 190
121.9804 778637.2 119
122.9643 129976.2 19
137.9748 80512.2 12
148.9918 55230.4 8
158.9411 1111146.4 170
165.9699 285907.6 43
178.9229 88811.6 13
194.9176 6495466 999
201.9471 248183.6 38
219.9122 222763.9 34
237.9236 2037450.8 313
301.885 716363.9 110
//
