ACCESSION: MSBNK-Eawag-EQ434007
RECORD_TITLE: Chlorothalonil TP SYN548580; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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 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$SPLASH: splash10-0bu0-1900000000-3bd7f29a5db7a0265921
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9793 CHClN+ 1 61.9792 2.15
  62.9632 CClO+ 1 62.9632 -0.62
  72.9839 C3H2Cl+ 1 72.984 -0.62
  73.9792 C2HClN+ 1 73.9792 0.52
  82.945 CHCl2+ 1 82.945 0.21
  84.984 C4H2Cl+ 1 84.984 0.61
  86.9632 C3ClO+ 1 86.9632 -0.68
  95.976 C5HCl+ 1 95.9761 -1.02
  96.9839 C5H2Cl+ 1 96.984 -1.06
  98.987 C4H2ClN+ 1 98.987 -0.4
  106.945 C3HCl2+ 1 106.945 -0.18
  109.9794 C5HClN+ 1 109.9792 1.47
  110.9633 C5ClO+ 2 110.9632 0.91
  111.9949 C5H3ClN+ 1 111.9949 0.68
  117.937 C4Cl2+ 1 117.9372 -1.52
  118.945 C4HCl2+ 1 118.945 0.5
  122.9631 C6ClO+ 2 122.9632 -0.81
  122.9872 C6H2ClN+ 1 122.987 1.32
  123.9708 C6HClO+ 1 123.971 -2.18
  129.9371 C5Cl2+ 1 129.9372 -0.63
  130.945 C5HCl2+ 1 130.945 -0.01
  131.9525 C5H2Cl2+ 1 131.9528 -2.18
  140.9058 C3Cl3+ 1 140.906 -1.53
  140.9736 C6H2ClO2+ 2 140.9738 -1.38
  141.9372 C6Cl2+ 1 141.9372 0.4
  145.9558 C5H2Cl2N+ 1 145.9559 -0.52
  146.9397 C5HCl2O+ 2 146.9399 -1.48
  152.9059 C4Cl3+ 1 152.906 -0.61
  157.932 C6Cl2O+ 2 157.9321 -0.61
  158.9398 C6HCl2O+ 2 158.9399 -0.4
  159.9475 C6H2Cl2O+ 2 159.9477 -1.25
  164.906 C5Cl3+ 1 164.906 -0.16
  166.9216 C5H2Cl3+ 1 166.9217 -0.49
  176.9065 C6Cl3+ 1 176.906 2.84
  180.9007 C5Cl3O+ 1 180.9009 -1.22
  192.9008 C6Cl3O+ 1 192.9009 -0.4
  204.9023 C7Cl3O+ NA 204.9009 6.94
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  61.9793 36245.3 12
  62.9632 227923.6 79
  72.9839 190534.9 66
  73.9792 67796.4 23
  82.945 761914.9 264
  84.984 42983 14
  86.9632 84987.3 29
  95.976 236736.1 82
  96.9839 75182.2 26
  98.987 69425.7 24
  106.945 2881267.8 999
  109.9794 313578.6 108
  110.9633 78875.1 27
  111.9949 86495.9 29
  117.937 295112 102
  118.945 137401.3 47
  122.9631 56444.4 19
  122.9872 95408.3 33
  123.9708 188177.7 65
  129.9371 502365.9 174
  130.945 1261857.4 437
  131.9525 41024.9 14
  140.9058 178101.4 61
  140.9736 69718.7 24
  141.9372 463613.2 160
  145.9558 128661 44
  146.9397 71008.1 24
  152.9059 381074.7 132
  157.932 653562.1 226
  158.9398 176701.1 61
  159.9475 74966.8 25
  164.906 1946129 674
  166.9216 880153.6 305
  176.9065 148624.6 51
  180.9007 59356.8 20
  192.9008 152388 52
  204.9023 102913.9 35
//