ACCESSION: MSBNK-Eawag-EQ434008
RECORD_TITLE: Chlorothalonil TP SYN548580; LC-ESI-QFT; MS2; CE: 150%; 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 4340
CH$NAME: Chlorothalonil TP SYN548580
CH$NAME: 2,4,5-trichloro-6-hydroxyisophthalamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H5Cl3N2O3
CH$EXACT_MASS: 281.9366
CH$SMILES: NC(=O)c1c(O)c(Cl)c(Cl)c(C(=O)N)c1Cl
CH$IUPAC: InChI=1S/C8H5Cl3N2O3/c9-3-1(7(12)15)4(10)5(11)6(14)2(3)8(13)16/h14H,(H2,12,15)(H2,13,16)
CH$LINK: INCHIKEY
XERUIVSANADXCP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
95570475
AC$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 150 % (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 9.698 min
MS$FOCUSED_ION: BASE_PEAK 132.9582
MS$FOCUSED_ION: PRECURSOR_M/Z 282.9439
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 38424076
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: splash10-0a4i-4900000000-7c9e63e36c2d339b61d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 1.55
61.9793 CHClN+ 1 61.9792 2.33
62.9632 CClO+ 1 62.9632 -0.25
71.976 C3HCl+ 1 71.9761 -1.12
72.984 C3H2Cl+ 1 72.984 0.11
73.9794 C2HClN+ 1 73.9792 2.06
75.0103 C5HN+ 1 75.0104 -0.94
76.0182 C5H2N+ 1 76.0182 -0.06
82.945 CHCl2+ 1 82.945 -0.15
83.9762 C4HCl+ 1 83.9761 0.37
85.9792 C3HClN+ 1 85.9792 -0.1
86.9631 C3ClO+ 1 86.9632 -1.29
94.9684 C5Cl+ 1 94.9683 0.53
95.9761 C5HCl+ 1 95.9761 -0.31
96.9841 C5H2Cl+ 1 96.984 1.22
98.9871 C4H2ClN+ 1 98.987 0.29
106.945 C3HCl2+ 1 106.945 0.03
109.9791 C5HClN+ 1 109.9792 -0.68
110.9634 C5ClO+ 2 110.9632 1.46
110.987 C5H2ClN+ 1 110.987 -0.65
111.9951 C5H3ClN+ 1 111.9949 2.31
117.9372 C4Cl2+ 1 117.9372 0.42
118.9448 C4HCl2+ 1 118.945 -1.36
120.9715 C6ClN+ 1 120.9714 0.7
121.9789 C6HClN+ 1 121.9792 -2.71
122.9632 C6ClO+ 2 122.9632 -0.37
123.971 C6HClO+ 2 123.971 -0.27
129.9371 C5Cl2+ 1 129.9372 -0.27
130.945 C5HCl2+ 1 130.945 0.46
140.9066 C3Cl3+ 1 140.906 3.99
141.9372 C6Cl2+ 1 141.9372 0.51
152.9059 C4Cl3+ 1 152.906 -0.71
157.9324 C3H3Cl3N+ 2 157.9326 -1.08
164.9058 C5Cl3+ 1 164.906 -1.08
166.9219 C5H2Cl3+ 1 166.9217 1.43
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
52.0183 61761 22
61.9793 46701.7 16
62.9632 324816.6 116
71.976 196147.4 70
72.984 238606.2 85
73.9794 69385.2 24
75.0103 164181.6 59
76.0182 70289.4 25
82.945 767111.4 275
83.9762 173246 62
85.9792 71167.1 25
86.9631 84146.6 30
94.9684 184198.2 66
95.9761 1000223.3 359
96.9841 303078.2 109
98.9871 127841.4 45
106.945 2776949.8 999
109.9791 316687.9 113
110.9634 101859.2 36
110.987 74954.2 26
111.9951 59777.3 21
117.9372 537334.4 193
118.9448 107863.6 38
120.9715 36694.1 13
121.9789 60805.1 21
122.9632 80369.1 28
123.971 141090.1 50
129.9371 1328368.4 477
130.945 711787.5 256
140.9066 143575 51
141.9372 519550.1 186
152.9059 68298.7 24
157.9324 204461 73
164.9058 623012.4 224
166.9219 129330.5 46
//
