ACCESSION: MSBNK-Eawag-EQ500105
RECORD_TITLE: Chlorothalonil TP SYN548581; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-0a4l-0910000000-9fd75d5a3872e820612d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9852 H2NOS+ 1 63.9852 0.44
  72.984 C3H2Cl+ 1 72.984 0.21
  82.9449 CHCl2+ 1 82.945 -0.98
  97.9793 C4HClN+ 1 97.9792 1.04
  106.9452 C3HCl2+ 1 106.945 1.6
  109.9793 C5HClN+ 1 109.9792 0.43
  122.9869 C6H2ClN+ 1 122.987 -1.16
  130.9449 C5HCl2+ 1 130.945 -0.71
  131.9404 C4Cl2N+ 1 131.9402 1.08
  136.9904 C6H2ClN2+ 1 136.9901 2.16
  139.0058 C6H4ClN2+ 1 139.0058 0.32
  145.956 C5H2Cl2N+ 1 145.9559 0.74
  146.9398 C5HCl2O+ 2 146.9399 -0.34
  155.9405 C6Cl2N+ 1 155.9402 1.57
  157.9559 C6H2Cl2N+ 1 157.9559 0.23
  158.9637 C6H3Cl2N+ 1 158.9637 -0.15
  164.9061 C5Cl3+ 1 164.906 0.67
  166.9216 C5H2Cl3+ 1 166.9217 -0.12
  172.967 C6H3Cl2N2+ 1 172.9668 1.23
  173.9512 C6H2Cl2NO+ 1 173.9508 2.34
  175.9667 C6H4Cl2NO+ 2 175.9664 1.22
  181.9327 C5H3Cl3N+ 2 181.9326 0.96
  182.9514 C4H4ClO4S+ 2 182.9513 0.26
  183.9591 C7H2Cl2N2+ 1 183.959 0.89
  184.9429 C7HCl2NO+ 2 184.943 -0.46
  185.9509 C7H2Cl2NO+ 1 185.9508 0.55
  186.9352 C4H4Cl3NO+ 2 186.9353 -0.45
  186.9582 C7H3Cl2NO+ 2 186.9586 -2.28
  191.917 C6HCl3N+ 1 191.9169 0.26
  193.9329 C6H3Cl3N+ 1 193.9326 1.88
  200.9625 C7H3Cl2N2O+ 1 200.9617 3.96
  203.9168 C7HCl3N+ 1 203.9169 -0.41
  204.9016 C7Cl3O+ 1 204.9009 3.37
  206.9279 C6H2Cl3N2+ 1 206.9278 0.41
  219.9121 C7HCl3NO+ 1 219.9118 1.07
  221.9282 C7H3Cl3NO+ 1 221.9275 3.16
  222.912 C7H2Cl3O2+ 2 222.9115 2.3
  234.9243 C7H3Cl2NO2S+ NA 234.9256 -5.42
  247.9065 C8HCl3NO2+ 1 247.9067 -0.78
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  63.9852 18733 64
  72.984 11358.6 39
  82.9449 34347.2 118
  97.9793 11590 40
  106.9452 45036.9 155
  109.9793 16356.5 56
  122.9869 18117.3 62
  130.9449 67719.1 234
  131.9404 18006 62
  136.9904 15125.9 52
  139.0058 9671.2 33
  145.956 39779.4 137
  146.9398 10435.8 36
  155.9405 23718.1 82
  157.9559 278633.6 963
  158.9637 184974 639
  164.9061 49079.2 169
  166.9216 178193.8 616
  172.967 73312.1 253
  173.9512 30430 105
  175.9667 13572.3 46
  181.9327 17801.4 61
  182.9514 18538 64
  183.9591 19017.9 65
  184.9429 10028.1 34
  185.9509 70899.2 245
  186.9352 13644.9 47
  186.9582 16546.4 57
  191.917 288943.5 999
  193.9329 44844.4 155
  200.9625 12935.4 44
  203.9168 26289.5 90
  204.9016 19777.8 68
  206.9279 13405.3 46
  219.9121 24909.6 86
  221.9282 43496.8 150
  222.912 51769.2 178
  234.9243 7867.3 27
  247.9065 96154.1 332
//