MassBank Record: AU203709

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Chloridazone-methyl-desphenyl; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU203709
RECORD_TITLE: Chloridazone-methyl-desphenyl; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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$FOCUSED_ION: BASE_PEAK 206.0024 MS$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-0900000000-09c8eebe359288acffd4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.9922 C4H3ClNO+ 1 115.9898 21.19 116.9981 C4H4ClNO+ 1 116.9976 3.99 118.9954 C4H4[37]ClNO+ 1 118.9952 1.51 124.051 C5H6N3O+ 1 124.0505 4.01 125.0584 C5H7N3O+ 1 125.0584 0.11 128.9853 C4H2ClN2O+ 1 128.985 1.97 130.0057 C5H5ClNO+ 1 130.0054 2.12 131.0024 C4H4ClN2O+ 1 131.0007 13.38 131.0127 C5H6ClNO+ 1 131.0132 -4.47 132.0032 C5H5[37]ClNO+ 1 132.003 1.52 133.012 C5H6[37]ClNO+ 1 133.0108 8.51 145.0041 C4H4ClN3O+ 1 145.0037 2.15 146.0093 C4H5ClN3O+ 1 146.0116 -15.38 147.0008 C4H4[37]ClN3O+ 1 147.0013 -3.52 158.0128 C5H5ClN3O+ 1 158.0116 7.99 160.0274 C5H7ClN3O+ 1 160.0272 1.23 161.0317 C4[13]CH7ClN3O+ 1 161.0311 3.5 162.0248 C5H7[37]ClN3O+ 1 162.0248 -0.04 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 115.9922 544 16 116.9981 4284 133 118.9954 2188 68 124.051 1232 38 125.0584 416 12 128.9853 612 19 130.0057 8224 256 131.0024 892 27 131.0127 2716 84 132.0032 2564 80 133.012 724 22 145.0041 4328 135 146.0093 316 9 147.0008 1120 34 158.0128 600 18 160.0274 31988 999 161.0317 1372 42 162.0248 10292 321 //