ACCESSION: MSBNK-Eawag-EQ500109
RECORD_TITLE: Chlorothalonil TP SYN548581; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-05cs-9400000000-4277ddbeb3e2ae2ea9cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 2.06
61.0073 C5H+ 1 61.0073 -0.08
61.9793 CHClN+ 1 61.9792 1.16
62.0151 C5H2+ 1 62.0151 -0.41
62.9633 CClO+ 1 62.9632 1.2
70.9684 C3Cl+ 1 70.9683 0.84
71.9762 C3HCl+ 1 71.9761 0.58
72.9839 C3H2Cl+ 1 72.984 -0.52
73.9793 C2HClN+ 1 73.9792 0.93
75.0103 C5HN+ 1 75.0104 -0.13
76.0183 C5H2N+ 1 76.0182 1.14
82.9451 CHCl2+ 1 82.945 1.04
83.9762 C4HCl+ 1 83.9761 0.65
85.9793 C3HClN+ 1 85.9792 1.14
86.0024 C6N+ 1 86.0025 -1.33
86.9632 C3ClO+ 1 86.9632 -0.76
87.0105 C6HN+ 1 87.0104 1.46
88.0182 C6H2N+ 1 88.0182 0.47
94.9685 C5Cl+ 1 94.9683 2.38
95.9762 C5HCl+ 1 95.9761 0.33
96.9715 C4ClN+ 1 96.9714 0.94
96.9836 C5H2Cl+ 1 96.984 -3.42
97.9794 C4HClN+ 1 97.9792 2.29
99.0103 C7HN+ 1 99.0104 -0.24
106.9451 C3HCl2+ 1 106.945 0.82
107.9405 C2Cl2N+ 1 107.9402 2.78
107.9762 C6HCl+ 1 107.9761 1.06
109.9795 C5HClN+ 1 109.9792 2.72
117.9376 C4Cl2+ 1 117.9372 3.65
120.9713 C6ClN+ 1 120.9714 -0.49
121.9792 C6HClN+ 1 121.9792 0.29
122.9868 C6H2ClN+ 1 122.987 -2.03
123.9952 C6H3ClN+ 1 123.9949 3.13
129.9373 C5Cl2+ 1 129.9372 1.37
130.9451 C5HCl2+ 1 130.945 1.04
131.9405 C4Cl2N+ 1 131.9402 2.01
132.9714 C7ClN+ 1 132.9714 0.13
141.9371 C6Cl2+ 1 141.9372 -0.25
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
52.0183 11368.2 70
61.0073 52598.2 328
61.9793 25727.6 160
62.0151 9012.5 56
62.9633 37523.6 234
70.9684 13427.6 83
71.9762 43622.1 272
72.9839 87084.7 543
73.9793 13277.8 82
75.0103 74391 463
76.0183 37319.3 232
82.9451 110414.5 688
83.9762 38635.9 240
85.9793 20029.8 124
86.0024 28845.4 179
86.9632 15066.2 93
87.0105 48636 303
88.0182 70339 438
94.9685 46097.3 287
95.9762 160172.4 999
96.9715 22934.4 143
96.9836 37842.1 236
97.9794 34939.1 217
99.0103 14058.9 87
106.9451 139828.7 872
107.9405 36827.5 229
107.9762 21075.8 131
109.9795 30497.7 190
117.9376 16195.8 101
120.9713 44986.7 280
121.9792 47240.9 294
122.9868 11196.5 69
123.9952 13793 86
129.9373 50880 317
130.9451 20093.6 125
131.9405 11750.3 73
132.9714 62817 391
141.9371 51673.5 322
//
