ACCESSION: MSBNK-Eawag-EQ434009
RECORD_TITLE: Chlorothalonil TP SYN548580; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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 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$SPLASH: splash10-0a7j-9700000000-6da79cd2c37896ba21de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0181 C3H2N+ 1 52.0182 -1.61
  61.0072 C5H+ 1 61.0073 -0.83
  61.9793 CHClN+ 1 61.9792 2.15
  62.0151 C5H2+ 1 62.0151 -0.72
  62.9632 CClO+ 1 62.9632 -0.5
  70.9683 C3Cl+ 1 70.9683 -0.45
  71.9762 C3HCl+ 1 71.9761 0.58
  72.9839 C3H2Cl+ 1 72.984 -1.15
  73.9793 C2HClN+ 1 73.9792 1.96
  75.0104 C5HN+ 1 75.0104 0.89
  76.0183 C5H2N+ 1 76.0182 1.54
  77.0021 C5HO+ 1 77.0022 -0.71
  82.9449 CHCl2+ 1 82.945 -0.61
  83.9762 C4HCl+ 1 83.9761 0.37
  84.9842 C4H2Cl+ 1 84.984 2.77
  85.9792 C3HClN+ 1 85.9792 -0.37
  86.9631 C3ClO+ 1 86.9632 -1.03
  88.9791 C3H2ClO+ 2 88.9789 2.64
  94.9683 C5Cl+ 1 94.9683 -0.27
  95.9761 C5HCl+ 1 95.9761 -0.15
  96.9838 C5H2Cl+ 1 96.984 -1.29
  98.9871 C4H2ClN+ 1 98.987 0.6
  105.9373 C3Cl2+ 1 105.9372 1.73
  106.945 C3HCl2+ 1 106.945 0.03
  109.9793 C5HClN+ 1 109.9792 0.71
  110.9631 C5ClO+ 1 110.9632 -1.49
  112.979 C5H2ClO+ 2 112.9789 1.49
  117.9371 C4Cl2+ 1 117.9372 -0.88
  118.9452 C4HCl2+ 1 118.945 1.66
  120.9716 C6ClN+ 1 120.9714 1.9
  122.9633 C6ClO+ 2 122.9632 0.81
  123.9711 C6HClO+ 2 123.971 0.28
  129.9372 C5Cl2+ 1 129.9372 -0.04
  130.9451 C5HCl2+ 1 130.945 0.58
  140.9059 C3Cl3+ 1 140.906 -0.56
  141.937 C6Cl2+ 1 141.9372 -1
  157.9322 C6Cl2O+ 2 157.9321 1.03
  164.9062 C5Cl3+ 1 164.906 1.41
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  52.0181 55306.1 26
  61.0072 226084.5 108
  61.9793 71760.1 34
  62.0151 100772.4 48
  62.9632 391049.5 186
  70.9683 98487.7 47
  71.9762 610412.2 291
  72.9839 305256.8 145
  73.9793 34904.8 16
  75.0104 280039.6 133
  76.0183 112514.4 53
  77.0021 71706.3 34
  82.9449 795186.6 380
  83.9762 272121.1 130
  84.9842 44032 21
  85.9792 77143.8 36
  86.9631 219507.4 104
  88.9791 39947.1 19
  94.9683 650649.4 311
  95.9761 1427339.6 682
  96.9838 436661.5 208
  98.9871 106638.7 50
  105.9373 60266.2 28
  106.945 2089683.4 999
  109.9793 206587.1 98
  110.9631 90794.8 43
  112.979 41055.6 19
  117.9371 470735.2 225
  118.9452 50126.3 23
  120.9716 43675.4 20
  122.9633 65084.7 31
  123.9711 84269.3 40
  129.9372 1259347.8 602
  130.9451 347471.4 166
  140.9059 69314.3 33
  141.937 331896.8 158
  157.9322 38875.6 18
  164.9062 118440.3 56
//