ACCESSION: MSBNK-Eawag-EQ434055
RECORD_TITLE: Chlorothalonil TP SYN548580; 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 4340

CH$NAME: Chlorothalonil TP SYN548580
CH$NAME: 2,4,5-trichloro-6-hydroxyisophthalamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₅Cl₃N₂O₃
CH$EXACT_MASS: 281.9366
CH$SMILES: NC(=O)c1c(O)c(Cl)c(Cl)c(C(=O)N)c1Cl
CH$IUPAC: InChI=1S/C8H5Cl3N2O3/c9-3-1(7(12)15)4(10)5(11)6(14)2(3)8(13)16/h14H,(H2,12,15)(H2,13,16)
CH$LINK: INCHIKEY XERUIVSANADXCP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 95570475

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 9.709 min

MS$FOCUSED_ION: BASE_PEAK 280.929
MS$FOCUSED_ION: PRECURSOR_M/Z 280.9293
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 50955176
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$SPLASH: splash10-0596-2900000000-0dfa48cb15ab3e69ec12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 1 65.9985 -1.23
  74.0033 C5N- 1 74.0036 -4.71
  86.0035 C6N- 1 86.0036 -1.17
  89.9983 C5NO- 1 89.9985 -3.06
  97.9802 C4HClN- 1 97.9803 -0.62
  121.9801 C6HClN- 1 121.9803 -1.62
  122.9642 C6ClO- 1 122.9643 -1.12
  137.9752 C6HClNO- 2 137.9752 -0.02
  158.9408 C6HCl2O- 2 158.941 -0.97
  165.9698 C7HClNO2- 2 165.9701 -2.02
  183.9364 C7Cl2NO- 2 183.9362 0.87
  194.9175 C6H2Cl3O- 1 194.9177 -1.08
  201.9474 C7H2Cl2NO2- 1 201.9468 2.84
  219.9131 C7HCl3NO- 1 219.9129 0.95
  237.9238 C7H3Cl3NO2- 1 237.9235 1.24
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.9985 289464.7 95
  74.0033 203752.2 67
  86.0035 279463.2 92
  89.9983 220442.2 72
  97.9802 866160.1 286
  121.9801 1089948.5 360
  122.9642 620152.5 205
  137.9752 128322.3 42
  158.9408 2510105.2 830
  165.9698 190141.5 62
  183.9364 77235.5 25
  194.9175 3018058.5 999
  201.9474 73275.2 24
  219.9131 186052.1 61
  237.9238 107847.5 35
//