ACCESSION: MSBNK-Eawag-EQ417105
RECORD_TITLE: Chlorothalonil-TP R471811; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-014i-0910000000-001471384e3de22d60a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9632 CClO+ 1 62.9632 0.09
72.9839 C3H2Cl+ 1 72.984 -0.95
82.945 CHCl2+ 1 82.945 0.26
83.9762 C4HCl+ 1 83.9761 1.29
86.9633 C3ClO+ 2 86.9632 0.98
92.9972 C5HO2+ 2 92.9971 1.16
101.9742 C3HClNO+ 2 101.9741 0.5
106.945 C3HCl2+ 1 106.945 0
109.9789 C5HClN+ 1 109.9792 -2.41
112.9788 C5H2ClO+ 1 112.9789 -0.96
113.0234 C5H5O3+ 1 113.0233 0.71
118.945 C4HCl2+ 1 118.945 0.25
122.9871 C6H2ClN+ 1 122.987 0.98
123.0079 C3H6ClNO2+ 2 123.0082 -1.96
123.971 C6HClO+ 2 123.971 -0.24
128.9736 C5H2ClO2+ 1 128.9738 -1.42
130.945 C5HCl2+ 1 130.945 0.08
133.956 C4H2Cl2N+ 1 133.9559 0.54
137.9739 C6HClNO+ 2 137.9741 -1.44
140.9059 C3Cl3+ 1 140.906 -0.88
140.9737 C6H2ClO2+ 2 140.9738 -0.51
141.0179 C6H5O4+ 1 141.0182 -2.7
141.937 C6Cl2+ 1 141.9372 -0.89
145.9556 C5H2Cl2N+ 1 145.9559 -1.75
146.9401 C5HCl2O+ 2 146.9399 1.34
157.9559 C6H2Cl2N+ 1 157.9559 0.32
158.9399 C6HCl2O+ 2 158.9399 0.2
159.9476 C6H2Cl2O+ 2 159.9477 -0.63
164.9061 C5Cl3+ 1 164.906 0.82
166.9217 C5H2Cl3+ 1 166.9217 0.41
168.9795 C6H2ClN2O2+ 1 168.9799 -2.46
173.9509 C6H2Cl2NO+ 2 173.9508 0.42
174.9351 C3H4Cl3NO+ 2 174.9353 -0.91
181.932 C8Cl2O+ 3 181.9321 -0.55
185.951 C7H2Cl2NO+ 2 185.9508 1.28
186.9343 C7HCl2O2+ 2 186.9348 -2.6
192.9006 C6Cl3O+ 2 192.9009 -1.9
194.9171 C6H2Cl3O+ 1 194.9166 2.54
204.9007 C7Cl3O+ 2 204.9009 -1.15
221.9273 C7H3Cl3NO+ 2 221.9275 -0.66
222.9117 C7H2Cl3O2+ 1 222.9115 0.76
266.9019 C8H2Cl3O4+ 2 266.9013 2.08
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
62.9632 11032.2 10
72.9839 56436.9 54
82.945 68821.5 65
83.9762 7824.1 7
86.9633 23801.8 22
92.9972 5381.8 5
101.9742 31555.9 30
106.945 366503 350
109.9789 9516.1 9
112.9788 5481.4 5
113.0234 11741.9 11
118.945 36110.5 34
122.9871 18260.1 17
123.0079 6100.9 5
123.971 22387.2 21
128.9736 45039.4 43
130.945 267058.1 255
133.956 5739.2 5
137.9739 11723.8 11
140.9059 14544.3 13
140.9737 15783.5 15
141.0179 7300.1 6
141.937 15180.6 14
145.9556 44378.3 42
146.9401 45240.1 43
157.9559 22450.3 21
158.9399 49084.7 46
159.0287 10906.4 10
159.9476 21973.6 21
164.9061 26223 25
166.9217 1044015.6 999
168.9795 9715.1 9
173.9509 35735.3 34
174.9351 15693.4 15
181.932 9367.9 8
185.951 6968.8 6
186.9343 130225.4 124
192.9006 21737.1 20
194.9171 11201.8 10
204.9007 199170.5 190
221.9273 34352.8 32
222.9117 132364.1 126
266.9019 15678 15
//
