ACCESSION: MSBNK-Athens_Univ-AU232460
RECORD_TITLE: Chlorothalonil-4-hydroxy; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 7.449 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 244.908
MS$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$SPLASH: splash10-006t-0910000000-da1fc1e4cbd873a7984f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.9751 C6ClN2- 1 134.9755 -3.41
  146.9754 C7ClN2- 1 146.9755 -0.91
  147.9783 C6[13]CClN2- 1 147.9784 -0.65
  148.9725 C7[37]ClN2- 1 148.9721 3.03
  150.9702 C6ClN2O- 1 150.9705 -1.62
  174.9701 C8ClN2O- 1 174.9705 -2.1
  175.9733 C7[13]CClN2O- 1 175.9733 0.38
  176.9667 C8[37]ClN2O- 1 176.967 -1.75
  181.9455 C7Cl2N2- 1 181.9444 6.17
  183.9406 C7Cl[37]ClN2- 1 183.9409 -1.75
  197.9385 C7Cl2N2O- 1 197.9393 -4.25
  199.9385 C7Cl[37]ClN2O- 1 199.9358 13.18
  209.9388 C8Cl2N2O- 1 209.9393 -2.41
  244.9071 C8Cl3N2O- 1 244.9082 -4.51
  246.9044 C8Cl2[37]ClN2O- 1 246.9047 -1.06
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  134.9751 400 77
  146.9754 5176 999
  147.9783 476 91
  148.9725 1172 226
  150.9702 688 132
  174.9701 4056 782
  175.9733 548 105
  176.9667 1172 226
  181.9455 1692 326
  183.9406 636 122
  197.9385 460 88
  199.9385 372 71
  209.9388 448 86
  244.9071 1484 286
  246.9044 920 177
//