ACCESSION: MSBNK-Eawag-EQ417104
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.062 min
AC$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: splash10-01b9-0960000000-ebd07eba5dd879bdb875
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9632 CClO+ 1 62.9632 -0.21
72.9841 C3H2Cl+ 1 72.984 1.56
82.9449 CHCl2+ 1 82.945 -0.85
86.9633 C3ClO+ 1 86.9632 0.37
101.9742 C3HClNO+ 2 101.9741 0.35
106.9449 C3HCl2+ 1 106.945 -0.65
118.9449 C4HCl2+ 1 118.945 -0.78
128.9738 C5H2ClO2+ 2 128.9738 -0.12
130.9448 C5HCl2+ 1 130.945 -1.43
140.9737 C6H2ClO2+ 2 140.9738 -0.73
145.956 C5H2Cl2N+ 1 145.9559 0.86
146.9403 C2H4Cl3N+ 2 146.9404 -0.83
157.9556 C6H2Cl2N+ 1 157.9559 -1.51
158.9397 C6HCl2O+ 2 158.9399 -1.24
159.9477 C6H2Cl2O+ 2 159.9477 -0.15
166.9217 C5H2Cl3+ 1 166.9217 0.5
173.9512 C3H5Cl3N2+ 2 173.9513 -0.71
174.9352 C3H4Cl3NO+ 2 174.9353 -0.74
185.9505 C7H2Cl2NO+ 3 185.9508 -1.84
186.9347 C7HCl2O2+ 2 186.9348 -0.64
191.9175 C6HCl3N+ 1 191.9169 3.3
192.9007 C6Cl3O+ 2 192.9009 -0.95
194.9163 C6H2Cl3O+ 2 194.9166 -1.22
201.9456 C7H2Cl2NO2+ 2 201.9457 -0.58
203.9169 C7HCl3N+ 1 203.9169 -0.15
204.9011 C7Cl3O+ 1 204.9009 0.64
221.9274 C7H3Cl3NO+ 2 221.9275 -0.18
222.9115 C7H2Cl3O2+ 1 222.9115 0.14
229.9408 C8H2Cl2NO3+ 2 229.9406 0.83
248.8915 C8Cl3O3+ 1 248.8908 3.03
265.9177 C8H3Cl3NO3+ 1 265.9173 1.65
266.9016 C8H2Cl3O4+ 2 266.9013 1.05
312.853 C8Cl3O5S+ 1 312.8527 0.98
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
62.9632 6484.1 9
72.9841 16885.3 24
82.9449 9827.4 14
86.9633 19819.4 28
101.9742 13684.1 19
106.9449 70694.9 101
118.9449 25385.9 36
128.9738 41184.6 59
130.9448 51776.3 74
140.9737 15317.3 22
145.956 19660.2 28
146.9403 20920.7 30
157.9556 9046.5 13
158.9397 29441.4 42
159.9477 14518.3 20
166.9217 693618.8 999
173.9512 51534.3 74
174.9352 25697.9 37
185.9505 6155.1 8
186.9347 226474.6 326
191.9175 11400 16
192.9007 8041.6 11
194.9163 21000.9 30
201.9456 15908.1 22
203.9169 7511.7 10
204.9011 217160 312
204.9438 8924.3 12
221.9274 139832.6 201
222.9115 409406.3 589
229.9408 70117.6 100
248.8915 16907 24
265.9177 5768.8 8
266.9016 74502.3 107
312.853 35371.8 50
//
