ACCESSION: MSBNK-Athens_Univ-AU232458
RECORD_TITLE: Chlorothalonil-4-hydroxy; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2324

CH$NAME: Chlorothalonil-4-hydroxy
CH$NAME: 4-Hydroxy-2,5,6-trichloroisophthalonitrile
CH$NAME: 2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈HCl₃N₂O
CH$EXACT_MASS: 245.9154457
CH$SMILES: OC1=C(Cl)C(Cl)=C(C#N)C(Cl)=C1C#N
CH$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: CHEBI 133542
CH$LINK: PUBCHEM CID:34217
CH$LINK: INCHIKEY MDQKYGOECVSPIW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 31530
CH$LINK: COMPTOX DTXSID90182586

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.482 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 244.9084
MS$FOCUSED_ION: PRECURSOR_M/Z 244.9082
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0005-0090000000-5d6b1cd59a7123874d53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  146.975 C7ClN2- 1 146.9755 -3.87
  150.9684 C6ClN2O- 1 150.9705 -13.6
  174.97 C8ClN2O- 1 174.9705 -2.53
  176.9663 C8[37]ClN2O- 1 176.967 -3.56
  181.9447 C7Cl2N2- 1 181.9444 1.61
  183.9407 C7Cl[37]ClN2- 1 183.9409 -1.01
  209.9377 C8Cl2N2O- 1 209.9393 -7.84
  211.9364 C8Cl[37]ClN2O- 1 211.9358 2.63
  244.9084 C8Cl3N2O- 1 244.9082 0.84
  245.9108 C7[13]CCl3N2O- 1 245.911 -0.75
  246.9053 C8Cl2[37]ClN2O- 1 246.9047 2.4
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  146.975 912 7
  150.9684 1328 10
  174.97 6740 52
  176.9663 1488 11
  181.9447 1548 12
  183.9407 792 6
  209.9377 3448 26
  211.9364 1652 12
  244.9084 128392 999
  245.9108 16528 128
  246.9053 121216 943
//