MassBank Record: AU203708

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Chloridazone-methyl-desphenyl; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU203708
RECORD_TITLE: Chloridazone-methyl-desphenyl; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2037

CH$NAME: Chloridazone-methyl-desphenyl CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C5H6ClN3O CH$EXACT_MASS: 159.0199395 CH$SMILES: ClC(=C(C=N1)N)C(=O)N1C CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: CHEBI 83480 CH$LINK: PUBCHEM CID:594330 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 516658 CH$LINK: COMPTOX DTXSID80891453
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.766 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 206.0029 MS$FOCUSED_ION: PRECURSOR_M/Z 160.0272 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-03di-0900000000-0d6ca0cfad0b369e56df PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.9982 C4H4ClNO+ 1 116.9976 4.99 118.9952 C4H4[37]ClNO+ 1 118.9952 0.14 124.051 C5H6N3O+ 1 124.0505 4.04 130.0061 C5H5ClNO+ 1 130.0054 5.26 131.0012 C4H4ClN2O+ 1 131.0007 3.94 131.0137 C5H6ClNO+ 1 131.0132 3.22 132.004 C5H5[37]ClNO+ 1 132.003 7.4 133.0133 C5H6[37]ClNO+ 1 133.0108 18.85 145.0044 C4H4ClN3O+ 1 145.0037 4.29 160.0281 C5H7ClN3O+ 1 160.0272 5.52 161.0301 C4[13]CH7ClN3O+ 1 161.0311 -6.59 162.0249 C5H7[37]ClN3O+ 1 162.0248 0.65 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 116.9982 3044 16 118.9952 1592 8 124.051 1256 6 130.0061 5104 28 131.0012 1340 7 131.0137 2588 14 132.004 1976 10 133.0133 1140 6 145.0044 2476 13 160.0281 181656 999 161.0301 8252 45 162.0249 48988 269 //