ACCESSION: MSBNK-Eawag-EQ434006
RECORD_TITLE: Chlorothalonil TP SYN548580; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-02t9-0920000000-967533e6101b8b07e5ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9632 CClO+ 1 62.9632 -0.74
72.9838 C3H2Cl+ 1 72.984 -2.19
82.9449 CHCl2+ 1 82.945 -0.61
86.9632 C3ClO+ 1 86.9632 -0.06
106.945 C3HCl2+ 1 106.945 0.03
109.979 C5HClN+ 1 109.9792 -2.28
118.9448 C4HCl2+ 1 118.945 -1.36
123.9711 C6HClO+ 2 123.971 0.34
130.9451 C5HCl2+ 1 130.945 0.92
140.9062 C3Cl3+ 1 140.906 1.28
140.9738 C6H2ClO2+ 2 140.9738 0.13
141.9377 C6Cl2+ 1 141.9372 3.73
145.9555 C5H2Cl2N+ 1 145.9559 -2.61
146.9398 C5HCl2O+ 2 146.9399 -0.55
152.9059 C4Cl3+ 1 152.906 -1.01
157.9319 C6Cl2O+ 2 157.9321 -1.28
158.94 C6HCl2O+ 2 158.9399 0.65
159.9479 C6H2Cl2O+ 2 159.9477 0.85
164.906 C5Cl3+ 1 164.906 0.03
166.9216 C5H2Cl3+ 1 166.9217 -0.4
173.9511 C3H5Cl3N2+ 2 173.9513 -1.08
174.9358 C3H4Cl3NO+ 1 174.9353 2.82
176.9058 C6Cl3+ 1 176.906 -0.95
180.9009 C5Cl3O+ 1 180.9009 -0.12
181.9325 C5H3Cl3N+ 2 181.9326 -0.05
186.9342 C7HCl2O2+ 1 186.9348 -3.48
191.9154 C3H3Cl3O3+ NA 191.9142 5.95
192.9011 C6Cl3O+ 1 192.9009 1.02
194.9173 C6H2Cl3O+ 1 194.9166 3.95
204.9005 C7Cl3O+ 1 204.9009 -1.92
220.8961 C7Cl3O2+ 1 220.8958 1.39
222.9113 C7H2Cl3O2+ 1 222.9115 -0.91
248.891 C8Cl3O3+ 1 248.8908 1.04
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
62.9632 49219.9 17
72.9838 53304 19
82.9449 160998 58
86.9632 53731.8 19
106.945 852564.5 310
109.979 72651.4 26
118.9448 49343.1 17
123.9711 43424.7 15
130.9451 471832.4 171
140.9062 101199.1 36
140.9738 78100.8 28
141.9377 100288.6 36
145.9555 192851.9 70
146.9398 91019.4 33
152.9059 230253.2 83
157.9319 193382.6 70
158.94 360121.2 131
159.9479 132903.3 48
164.906 1440319 524
166.9216 2744214.2 999
173.9511 99871.6 36
174.9358 61555.7 22
176.9058 145220.8 52
180.9009 310233.7 112
181.9325 112960.1 41
186.9342 286169.8 104
191.9154 34415.7 12
192.9011 955719.2 347
194.9173 74243.4 27
204.9005 1125239.2 409
220.8961 96734.6 35
222.9113 511202.4 186
248.891 341072.5 124
266.9017 179937.9 65
//
