ACCESSION: MSBNK-Eawag-EQ434005
RECORD_TITLE: Chlorothalonil TP SYN548580; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-01ba-0790000000-960cab9b2317043d1d9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
106.9452 C3HCl2+ 1 106.945 2.1
128.9738 C5H2ClO2+ 2 128.9738 -0.21
130.9444 C5HCl2+ 1 130.945 -4.2
140.9063 C3Cl3+ 1 140.906 2.37
140.9738 C6H2ClO2+ 2 140.9738 0.24
145.956 C5H2Cl2N+ 1 145.9559 0.74
146.9403 C2H4Cl3N+ 2 146.9404 -0.44
152.9066 C4Cl3+ 1 152.906 3.88
157.9326 C3H3Cl3N+ 2 157.9326 -0.02
158.9399 C6HCl2O+ 2 158.9399 -0.21
159.9485 C3H5Cl3N+ 2 159.9482 1.62
164.9059 C5Cl3+ 1 164.906 -0.62
166.9217 C5H2Cl3+ 1 166.9217 0.06
173.951 C6H2Cl2NO+ 2 173.9508 1.02
180.9014 C5Cl3O+ 1 180.9009 2.75
181.9327 C5H3Cl3N+ 2 181.9326 0.54
186.9347 C7HCl2O2+ 2 186.9348 -0.37
187.9428 C7H2Cl2O2+ 2 187.9426 0.79
191.9174 C6HCl3N+ 1 191.9169 2.32
192.901 C6Cl3O+ 1 192.9009 0.47
194.9168 C6H2Cl3O+ 1 194.9166 1.37
201.9465 C4H5Cl3N2O+ 2 201.9462 1.28
204.9009 C7Cl3O+ 1 204.9009 -0.13
220.8948 C7Cl3O2+ 1 220.8958 -4.48
221.9273 C7H3Cl3NO+ 1 221.9275 -0.69
222.9115 C7H2Cl3O2+ 1 222.9115 -0.02
229.9408 C8H2Cl2NO3+ 2 229.9406 0.72
247.9085 C8HCl3NO2+ NA 247.9067 7.03
248.8907 C8Cl3O3+ 1 248.8908 -0.13
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
106.9452 162461.4 69
128.9738 78027.7 33
130.9444 151967.1 65
140.9063 50537 21
140.9738 39168.5 16
145.956 120392.3 51
146.9403 38781.7 16
152.9066 50666.5 21
157.9326 40639.9 17
158.9399 249515.1 107
159.9485 67513.8 29
164.9059 490893.7 211
166.9217 2318917 999
173.951 175269.9 75
180.9014 170456.5 73
181.9327 78821.9 33
186.9347 430852.3 185
187.9428 56062.9 24
191.9174 44795 19
192.901 1008302.2 434
194.9168 108105.6 46
201.9465 37456.7 16
204.9009 1689633.5 727
220.8948 199370.8 85
221.9273 67774.4 29
222.9115 2015161.2 868
229.9408 258719.1 111
247.9085 76097.3 32
248.8907 2054112.6 884
266.9012 1103977 475
280.9173 49391.9 21
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