ACCESSION: MSBNK-CASMI_2016-SM842251
RECORD_TITLE: Chlorothalonil-4-hydroxy; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8422

CH$NAME: Chlorothalonil-4-hydroxy
CH$NAME: 4-Hydroxychlorothalonil
CH$NAME: 2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈HCl₃N₂O
CH$EXACT_MASS: 245.91545
CH$SMILES: Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N
CH$IUPAC: InChI=1S/C8HCl3N2O/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H
CH$LINK: CAS 28343-61-5
CH$LINK: PUBCHEM CID:34217
CH$LINK: INCHIKEY MDQKYGOECVSPIW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 31530
CH$LINK: COMPTOX DTXSID90182586

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.918 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 244.9081
MS$FOCUSED_ION: PRECURSOR_M/Z 244.9082
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0006-0090000000-d6e8679cb776e852c92f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  146.9756 C7ClN2- 1 146.9755 0.35
  150.9705 C6ClN2O- 1 150.9705 0.1
  174.9704 C8ClN2O- 1 174.9705 -0.12
  178.9654 C7ClN2O2- 1 178.9654 -0.09
  181.9444 C7Cl2N2- 1 181.9444 -0.16
  209.9394 C8Cl2N2O- 1 209.9393 0.32
  244.9081 C8Cl3N2O- 1 244.9082 -0.14
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  146.9756 74375.4 2
  150.9705 51499.7 1
  174.9704 450871.4 17
  178.9654 59267.7 2
  181.9444 162503.6 6
  209.9394 288620.5 10
  244.9081 26491878 999
//