ACCESSION: MSBNK-Eawag-EQ500108
RECORD_TITLE: Chlorothalonil TP SYN548581; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0ac1-7900000000-22295af58d5474491863
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 0.3
  61.9791 CHClN+ 1 61.9792 -1.55
  62.9632 CClO+ 1 62.9632 0.23
  63.9852 H2NOS+ 1 63.9852 0.38
  71.976 C3HCl+ 1 71.9761 -1.97
  72.984 C3H2Cl+ 1 72.984 0.21
  73.9792 C2HClN+ 1 73.9792 0
  75.0104 C5HN+ 1 75.0104 0.28
  76.0182 C5H2N+ 1 76.0182 0.04
  82.9449 CHCl2+ 1 82.945 -0.43
  83.9762 C4HCl+ 1 83.9761 1.28
  85.9792 C3HClN+ 1 85.9792 0.08
  86.0026 C6N+ 1 86.0025 0.53
  86.9632 C3ClO+ 1 86.9632 0.02
  87.0103 C6HN+ 1 87.0104 -0.82
  88.0183 C6H2N+ 1 88.0182 1.59
  94.9684 C5Cl+ 1 94.9683 0.85
  95.9761 C5HCl+ 1 95.9761 0.09
  96.9711 C4ClN+ 1 96.9714 -3.23
  96.9838 C5H2Cl+ 1 96.984 -2.08
  97.9792 C4HClN+ 1 97.9792 0.42
  101.0133 C6HN2+ 1 101.0134 -1.5
  106.9449 C3HCl2+ 1 106.945 -0.47
  107.9402 C2Cl2N+ 1 107.9402 -0.05
  107.9761 C6HCl+ 1 107.9761 -0.42
  109.9792 C5HClN+ 1 109.9792 0.36
  116.9061 CCl3+ 1 116.906 0.59
  117.937 C4Cl2+ 1 117.9372 -1.59
  120.9713 C6ClN+ 1 120.9714 -1
  121.9791 C6HClN+ 1 121.9792 -1.02
  122.9871 C6H2ClN+ 1 122.987 0.51
  123.9952 C6H3ClN+ 1 123.9949 2.51
  129.9372 C5Cl2+ 1 129.9372 0.31
  130.9449 C5HCl2+ 1 130.945 -0.47
  131.9402 C4Cl2N+ 1 131.9402 -0.19
  132.9713 C7ClN+ 1 132.9714 -0.33
  140.9061 C3Cl3+ 1 140.906 0.42
  141.9375 C6Cl2+ 1 141.9372 2.23
  155.9402 C6Cl2N+ 1 155.9402 -0.09
  164.9056 C5Cl3+ 2 164.906 -2.38
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  52.0182 10639.3 49
  61.9791 22028.2 103
  62.9632 20027.5 93
  63.9852 9502.7 44
  71.976 14594.5 68
  72.984 82462.9 385
  73.9792 10102.6 47
  75.0104 49767.1 232
  76.0182 27083.1 126
  82.9449 104713.2 489
  83.9762 30985 144
  85.9792 10188.3 47
  86.0026 7475.5 34
  86.9632 7537.3 35
  87.0103 24955.4 116
  88.0183 57814.5 270
  94.9684 16753 78
  95.9761 128779.7 602
  96.9711 14087.3 65
  96.9838 38465.1 179
  97.9792 66125.1 309
  101.0133 14532.8 68
  106.9449 213494.6 999
  107.9402 51459.6 240
  107.9761 19210 89
  109.9792 67773.8 317
  116.9061 13203.1 61
  117.937 15041.8 70
  120.9713 40928.4 191
  121.9791 71423.7 334
  122.9871 45948 215
  123.9952 42314.5 198
  129.9372 53606.1 250
  130.9449 74537.6 348
  131.9402 50026.3 234
  132.9713 60751 284
  140.9061 16329.7 76
  141.9375 45455.3 212
  155.9402 14191.2 66
  164.9056 21346.4 99
//