ACCESSION: MSBNK-Eawag-EQ500104
RECORD_TITLE: Chlorothalonil TP SYN548581; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-05fv-0980000000-4b7cdbae0ca85ad5c4f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9851 H2NOS+ 1 63.9852 -0.52
  130.9452 C5HCl2+ 1 130.945 1.39
  145.9555 C5H2Cl2N+ 1 145.9559 -2.5
  157.9559 C6H2Cl2N+ 1 157.9559 -0.06
  158.9638 C6H3Cl2N+ 1 158.9637 0.9
  164.9066 C5Cl3+ 1 164.906 3.45
  164.9856 C7H2ClN2O+ 1 164.985 3.74
  166.9215 C5H2Cl3+ 1 166.9217 -0.67
  172.9667 C6H3Cl2N2+ 1 172.9668 -0.53
  173.9505 C6H2Cl2NO+ 2 173.9508 -1.87
  175.9664 C6H4Cl2NO+ 1 175.9664 -0.25
  181.9323 C8Cl2O+ 3 181.9321 1.2
  185.9507 C7H2Cl2NO+ 1 185.9508 -0.35
  186.9588 C7H3Cl2NO+ 1 186.9586 1.15
  191.9169 C6HCl3N+ 1 191.9169 0.1
  191.9612 C6H4Cl2NO2+ 1 191.9614 -1.03
  193.9325 C6H3Cl3N+ 1 193.9326 -0.33
  200.9615 C7H3Cl2N2O+ 1 200.9617 -0.9
  201.9459 C7H2Cl2NO2+ 1 201.9457 0.89
  203.9171 C7HCl3N+ 1 203.9169 1.16
  204.8997 C2HCl2NO4S+ 1 204.8998 -0.53
  210.9462 C8HCl2N2O+ 1 210.946 0.93
  212.9617 C8H3Cl2N2O+ 1 212.9617 -0.11
  219.9118 C7HCl3NO+ 2 219.9118 -0.25
  221.9273 C7H3Cl3NO+ 2 221.9275 -0.82
  222.9115 C7H2Cl3O2+ 1 222.9115 -0.02
  228.9572 C8H3Cl2N2O2+ 1 228.9566 2.41
  229.9408 C8H2Cl2NO3+ 1 229.9406 0.79
  234.9231 C7H2Cl3N2O+ 1 234.9227 1.6
  246.9236 C8H2Cl3N2O+ 1 246.9227 3.38
  247.9064 C8HCl3NO2+ 1 247.9067 -1.4
  249.9134 C7H2Cl2NO3S+ 1 249.9127 2.62
  265.9171 C8H3Cl3NO3+ 1 265.9173 -0.84
  266.9012 C8H2Cl3O4+ 1 266.9013 -0.28
  285.8901 C7H3Cl3NO3S+ 1 285.8894 2.43
  311.8692 C8HCl3NO4S+ 1 311.8686 1.92
  328.8967 C8H4Cl3N2O4S+ 1 328.8952 4.6
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  63.9851 11472.1 37
  130.9452 12609.6 41
  145.9555 9731.9 31
  157.9559 177957.5 583
  158.9638 123443 404
  164.9066 10755.5 35
  164.9856 8040.5 26
  166.9215 95674.7 313
  172.9667 80369.5 263
  173.9505 30957.7 101
  175.9664 11490 37
  181.9323 11057 36
  185.9507 101870.6 334
  186.9588 24124.2 79
  191.9169 203087 666
  191.9612 21191.5 69
  193.9325 153465 503
  200.9615 51226.6 168
  201.9459 10460.8 34
  203.9171 23739.7 77
  204.8997 13999.4 45
  210.9462 8832.4 28
  212.9617 17534 57
  219.9118 53123.6 174
  221.9273 158705 520
  222.9115 156955.8 514
  228.9572 27392.2 89
  229.9408 32457 106
  234.9231 18443.3 60
  246.9236 26133.6 85
  247.9064 304572 999
  249.9134 8049.4 26
  265.9171 24678.8 80
  266.9012 12844.3 42
  285.8901 46358.4 152
  311.8692 17797.5 58
  328.8967 26688.2 87
//