ACCESSION: MSBNK-Eawag-EQ417107
RECORD_TITLE: Chlorothalonil-TP R471811; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-0a59-4900000000-4ae46db153cdf71646c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0073 C5H+ 1 61.0073 0.87
61.9791 CHClN+ 1 61.9792 -1.24
62.9632 CClO+ 1 62.9632 0.03
70.9683 C3Cl+ 1 70.9683 0.17
71.9761 C3HCl+ 1 71.9761 -0.55
72.9839 C3H2Cl+ 1 72.984 -0.53
73.9791 C2HClN+ 1 73.9792 -2
75.0104 C5HN+ 1 75.0104 0.37
76.0181 C5H2N+ 1 76.0182 -0.35
77.0021 C5HO+ 1 77.0022 -1.38
82.945 CHCl2+ 1 82.945 0.07
83.9762 C4HCl+ 1 83.9761 0.29
85.9793 C3HClN+ 1 85.9792 1.25
86.9634 C3ClO+ 2 86.9632 2.12
94.9684 C5Cl+ 1 94.9683 0.67
95.9761 C5HCl+ 1 95.9761 -0.1
96.984 C5H2Cl+ 1 96.984 0.88
97.9793 C4HClN+ 1 97.9792 1.41
98.9872 C4H2ClN+ 1 98.987 2.21
101.9742 C3HClNO+ 2 101.9741 1.25
106.945 C3HCl2+ 1 106.945 0.07
107.9761 C6HCl+ 1 107.9761 -0.31
109.979 C5HClN+ 1 109.9792 -1.51
110.9632 C5ClO+ 2 110.9632 -0.16
110.9871 C5H2ClN+ 1 110.987 0.88
117.9372 C4Cl2+ 1 117.9372 0.34
118.9452 C4HCl2+ 1 118.945 1.53
120.9719 ClH6O3S+ 2 120.9721 -1.39
122.987 C6H2ClN+ 1 122.987 0.11
123.971 C6HClO+ 2 123.971 -0.05
129.9372 C5Cl2+ 1 129.9372 0.29
130.945 C5HCl2+ 1 130.945 0.2
132.9715 C7ClN+ 2 132.9714 0.69
140.9059 C3Cl3+ 1 140.906 -0.77
141.9373 C6Cl2+ 1 141.9372 1.16
145.9558 C5H2Cl2N+ 1 145.9559 -0.81
146.9402 C2H4Cl3N+ 2 146.9404 -1.04
157.9326 C3H3Cl3N+ 2 157.9326 0.17
164.9061 C5Cl3+ 1 164.906 0.73
166.9219 C5H2Cl3+ 1 166.9217 1.23
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
61.0073 8949.8 8
61.9791 12121 11
62.9632 67647.8 64
70.9683 13435 12
71.9761 18601.7 17
72.9839 92652.4 88
73.9791 9401.8 8
75.0104 17600.5 16
76.0181 5573.5 5
77.0021 6799.3 6
82.945 230986.8 220
83.9762 32750.5 31
85.9793 13200 12
86.9634 11202.7 10
94.9684 13516.9 12
95.9761 274121.2 261
96.984 64518.5 61
97.9793 7710.2 7
98.9872 6757.3 6
101.9742 9889.6 9
106.945 1045615.2 999
107.9761 14308 13
109.979 48185.8 46
110.9632 10108.8 9
110.9871 14087 13
117.9372 11987.9 11
118.9452 24682.8 23
120.9719 8657.7 8
122.987 42864 40
123.971 71776.2 68
129.9372 28350.2 27
130.945 326782.6 312
132.9715 10993 10
140.9059 30061.1 28
141.9373 147443.1 140
145.9558 14109.9 13
146.9402 6482.9 6
157.9326 7858.4 7
164.9061 28636.9 27
166.9219 52094.1 49
//
