ACCESSION: MSBNK-Eawag-EQ500153
RECORD_TITLE: Chlorothalonil TP SYN548581; LC-ESI-QFT; MS2; CE: 45%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 10.493 min

MS$FOCUSED_ION: BASE_PEAK 326.8808
MS$FOCUSED_ION: PRECURSOR_M/Z 326.8806
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 53505816
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$SPLASH: splash10-0f6t-0090000000-0f3fd95fb851cc9a2091
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.9262 ClO3S- 1 114.9262 -0.5
  146.9753 C7ClN2- 1 146.9755 -1.4
  174.9702 C8ClN2O- 1 174.9705 -1.54
  183.9362 C7Cl2NO- 1 183.9362 0.04
  203.918 C7HCl3N- 1 203.918 -0.14
  210.9473 C8HCl2N2O- 1 210.9471 0.78
  219.9128 C7HCl3NO- 2 219.9129 -0.51
  226.9417 C8HCl2N2O2- 1 226.9421 -1.69
  244.9088 C8Cl3N2O- 1 244.9082 2.59
  246.9238 C8H2Cl3N2O- 1 246.9238 0.05
  262.9189 C8H2Cl3N2O2- 1 262.9187 0.7
  326.8801 C8H2Cl3N2O4S- 1 326.8806 -1.76
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  114.9262 592212.2 86
  146.9753 91588.4 13
  174.9702 229708.2 33
  183.9362 159565.4 23
  203.918 4309272.5 628
  210.9473 299064.1 43
  219.9128 1516488.6 221
  226.9417 74346.9 10
  244.9088 85718.1 12
  246.9238 6849110.5 999
  262.9189 2662416.5 388
  326.8801 962729.6 140
//