ACCESSION: MSBNK-Eawag-EQ500106
RECORD_TITLE: Chlorothalonil TP SYN548581; 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 5001

CH$NAME: Chlorothalonil TP SYN548581
CH$NAME: 4-carbamoyl-2,3,5-trichloro-6-cyanobenzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₃Cl₃N₂O₄S
CH$EXACT_MASS: 327.8879
CH$SMILES: NC(=O)C1=C(Cl)C(Cl)=C(C(C#N)=C1Cl)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8H3Cl3N2O4S/c9-4-2(1-12)7(18(15,16)17)6(11)5(10)3(4)8(13)14/h(H2,13,14)(H,15,16,17)
CH$LINK: PUBCHEM CID:139595145
CH$LINK: INCHIKEY GTKOZWUQRHEXJR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 95550156

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 10.461 min

MS$FOCUSED_ION: BASE_PEAK 132.9582
MS$FOCUSED_ION: PRECURSOR_M/Z 328.8952
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4062616.5
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$SPLASH: splash10-0a59-1900000000-38058deabe303fbc1ea3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9791 CHClN+ 1 61.9792 -1.18
  62.9632 CClO+ 1 62.9632 -0.01
  63.9851 H2NOS+ 1 63.9852 -0.76
  72.9839 C3H2Cl+ 1 72.984 -1.36
  82.945 CHCl2+ 1 82.945 -0.15
  97.9793 C4HClN+ 1 97.9792 1.12
  101.0134 C6HN2+ 1 101.0134 0.24
  106.9449 C3HCl2+ 1 106.945 -0.61
  107.9402 C2Cl2N+ 1 107.9402 -0.33
  109.9789 C5HClN+ 1 109.9792 -2.62
  121.9792 C6HClN+ 1 121.9792 -0.39
  122.9869 C6H2ClN+ 1 122.987 -1.1
  123.9947 C6H3ClN+ 1 123.9949 -1.3
  130.945 C5HCl2+ 1 130.945 -0.01
  131.9404 C4Cl2N+ 1 131.9402 1.66
  136.9899 C6H2ClN2+ 1 136.9901 -1.3
  139.0056 C6H4ClN2+ 1 139.0058 -1.33
  140.9059 C3Cl3+ 1 140.906 -0.77
  145.9557 C5H2Cl2N+ 1 145.9559 -1.46
  146.9395 C5HCl2O+ 1 146.9399 -2.73
  155.9407 C6Cl2N+ 1 155.9402 3.04
  156.9481 C6HCl2N+ 1 156.9481 0.22
  157.9558 C6H2Cl2N+ 1 157.9559 -0.26
  158.9637 C6H3Cl2N+ 1 158.9637 0.14
  164.906 C5Cl3+ 1 164.906 -0.16
  166.9216 C5H2Cl3+ 1 166.9217 -0.4
  172.9667 C6H3Cl2N2+ 1 172.9668 -0.35
  182.9508 C7HCl2N2+ 2 182.9511 -1.55
  183.9592 C7H2Cl2N2+ 1 183.959 1.55
  185.9507 C7H2Cl2NO+ 1 185.9508 -0.35
  191.9168 C6HCl3N+ 1 191.9169 -0.62
  203.9168 C7HCl3N+ 1 203.9169 -0.48
  204.9005 C7Cl3O+ 2 204.9009 -1.85
  222.912 C7H2Cl3O2+ 2 222.9115 2.24
  247.9068 C8HCl3NO2+ 1 247.9067 0.39
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  61.9791 14466.4 73
  62.9632 12307.6 62
  63.9851 14524.5 73
  72.9839 32980.4 167
  82.945 68026 345
  97.9793 22821.7 116
  101.0134 9829.4 49
  106.9449 97484.8 495
  107.9402 20797.1 105
  109.9789 37688 191
  121.9792 13032 66
  122.9869 43312 220
  123.9947 20031.5 101
  130.945 129324.5 657
  131.9404 44359.6 225
  136.9899 16477.9 83
  139.0056 18592.9 94
  140.9059 28572.7 145
  145.9557 36109.5 183
  146.9395 13864.8 70
  155.9407 38236.4 194
  156.9481 22701.1 115
  157.9558 196417.6 999
  158.9637 135868.9 691
  164.906 93065.1 473
  166.9216 131937.6 671
  172.9667 40354.8 205
  182.9508 13774.3 70
  183.9592 12268.9 62
  185.9507 30227.6 153
  191.9168 192512.9 979
  203.9168 9601.4 48
  204.9005 13926.8 70
  222.912 12594.7 64
  247.9068 16605.3 84
//