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MassBank Record: MSBNK-Athens_Univ-AU232459

Chlorothalonil-4-hydroxy; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU232459
RECORD_TITLE: Chlorothalonil-4-hydroxy; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 7.474 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 244.9082
MS$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$SPLASH: splash10-0005-0690000000-e57174fcb435b522153e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.9753 C6ClN2- 1 134.9755 -1.84
  146.9767 C7ClN2- 1 146.9755 7.97
  147.9801 C6[13]CClN2- 1 147.9784 11.97
  148.973 C7[37]ClN2- 1 148.9721 6.28
  150.97 C6ClN2O- 1 150.9705 -3.22
  152.965 C6[37]ClN2O- 1 152.967 -13.05
  174.9704 C8ClN2O- 1 174.9705 -0.29
  175.9741 C7[13]CClN2O- 1 175.9733 4.9
  176.9671 C8[37]ClN2O- 1 176.967 0.97
  181.9432 C7Cl2N2- 1 181.9444 -6.86
  183.9423 C7Cl[37]ClN2- 1 183.9409 7.44
  197.9391 C7Cl2N2O- 1 197.9393 -1.2
  199.934 C7Cl[37]ClN2O- 1 199.9358 -9.3
  209.9386 C8Cl2N2O- 1 209.9393 -3.23
  210.9443 C7[13]CCl2N2O- 1 210.9421 10.19
  211.9376 C8Cl[37]ClN2O- 1 211.9358 8.41
  216.9089 C7Cl3N2- 1 216.9133 -20.1
  244.9074 C8Cl3N2O- 1 244.9082 -3.34
  245.9131 C7[13]CCl3N2O- 1 245.911 8.57
  246.9041 C8Cl2[37]ClN2O- 1 246.9047 -2.34
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  134.9753 660 41
  146.9767 3640 229
  147.9801 356 22
  148.973 676 42
  150.97 1848 116
  152.965 656 41
  174.9704 9336 588
  175.9741 1200 75
  176.9671 2276 143
  181.9432 3536 222
  183.9423 1656 104
  197.9391 1540 97
  199.934 804 50
  209.9386 2172 136
  210.9443 332 20
  211.9376 1124 70
  216.9089 432 27
  244.9074 15848 999
  245.9131 1992 125
  246.9041 15232 960
//

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