ACCESSION: MSBNK-Eawag-EQ500107
RECORD_TITLE: Chlorothalonil TP SYN548581; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [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 5001
CH$NAME: Chlorothalonil TP SYN548581
CH$NAME: 4-carbamoyl-2,3,5-trichloro-6-cyanobenzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H3Cl3N2O4S
CH$EXACT_MASS: 327.8879
CH$SMILES: NC(=O)C1=C(Cl)C(Cl)=C(C(C#N)=C1Cl)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8H3Cl3N2O4S/c9-4-2(1-12)7(18(15,16)17)6(11)5(10)3(4)8(13)14/h(H2,13,14)(H,15,16,17)
CH$LINK: PUBCHEM
CID:139595145
CH$LINK: INCHIKEY
GTKOZWUQRHEXJR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
95550156
AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.461 min
MS$FOCUSED_ION: BASE_PEAK 132.9582
MS$FOCUSED_ION: PRECURSOR_M/Z 328.8952
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4062616.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.4
PK$SPLASH: splash10-0ac0-2900000000-593a26450f173112275f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9792 CHClN+ 1 61.9792 -0.25
62.9631 CClO+ 1 62.9632 -1.83
63.9851 H2NOS+ 1 63.9852 -1.35
72.984 C3H2Cl+ 1 72.984 0.42
73.9793 C2HClN+ 1 73.9792 1.14
75.0102 C5HN+ 1 75.0104 -1.45
82.9449 CHCl2+ 1 82.945 -0.43
88.0184 C6H2N+ 1 88.0182 2.03
95.9762 C5HCl+ 1 95.9761 0.73
96.9842 C5H2Cl+ 1 96.984 2.56
97.979 C4HClN+ 1 97.9792 -1.76
101.0138 C6HN2+ 1 101.0134 3.64
106.9449 C3HCl2+ 1 106.945 -0.39
107.9402 C2Cl2N+ 1 107.9402 0.09
107.9764 C6HCl+ 1 107.9761 2.69
109.9792 C5HClN+ 1 109.9792 -0.06
111.995 C5H3ClN+ 1 111.9949 0.95
116.906 CCl3+ 1 116.906 0.13
117.9374 C4Cl2+ 1 117.9372 2.36
118.9449 C4HCl2+ 1 118.945 -1.1
120.9717 C6ClN+ 1 120.9714 2.6
121.9791 C6HClN+ 1 121.9792 -1.21
122.9869 C6H2ClN+ 1 122.987 -0.67
123.9949 C6H3ClN+ 1 123.9949 0.3
127.9895 C8O2+ 2 127.9893 1.67
129.9369 C5Cl2+ 1 129.9372 -1.68
130.9449 C5HCl2+ 1 130.945 -0.71
131.94 C4Cl2N+ 1 131.9402 -1.58
132.9716 C7ClN+ 1 132.9714 1.74
140.906 C3Cl3+ 1 140.906 -0.01
141.9375 C6Cl2+ 1 141.9372 2.33
145.9558 C5H2Cl2N+ 1 145.9559 -0.31
155.94 C6Cl2N+ 1 155.9402 -1.56
156.9482 C6HCl2N+ 1 156.9481 0.61
157.956 C6H2Cl2N+ 1 157.9559 0.51
158.9634 C6H3Cl2N+ 1 158.9637 -1.78
164.906 C5Cl3+ 1 164.906 0.03
166.9214 C5H2Cl3+ 1 166.9217 -1.31
167.9403 C7Cl2N+ 1 167.9402 0.69
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
59.0492 6375.7 24
61.9792 18040 68
62.9631 13417.2 51
63.9851 10836.3 41
72.984 71336.8 272
73.9793 9063.1 34
75.0102 10554.5 40
82.9449 119554.9 455
88.0184 22908.5 87
95.9762 38589.2 147
96.9842 21826.2 83
97.979 74797.6 285
101.0138 13241.1 50
106.9449 261993.6 999
107.9402 58973.9 224
107.9764 7341.2 27
109.9792 91096 347
111.995 7044.6 26
116.906 13585.6 51
117.9374 11661.6 44
118.9449 14696.4 56
120.9717 20711 78
121.9791 58489.4 223
122.9869 82078.4 312
123.9949 67214.6 256
127.9895 11439.9 43
129.9369 39324.4 149
130.9449 145086.9 553
131.94 75882.7 289
132.9716 37868.7 144
140.906 37082.5 141
141.9375 42608 162
145.9558 22452.1 85
155.94 34074.2 129
156.9482 26335.2 100
157.956 49437.3 188
158.9634 40988 156
164.906 63183.9 240
166.9214 37209.1 141
167.9403 10730 40
//
