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
//
