MassBank Record: AU203703

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Chloridazon-methyl-desphenyl; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU203703
RECORD_TITLE: Chloridazon-methyl-desphenyl; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.04
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2037

CH$NAME: Chloridazon-methyl-desphenyl CH$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$SMILES: CN1N=CC(N)=C(Cl)C1=O CH$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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$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 3.2 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 160.0262 MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-03di-0900000000-1da1d255a5943cf0e7fa PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.9885 C4H3ClNO+ 1 115.9898 -11.05 116.9969 C4H4ClNO+ 1 116.9976 -6 124.0494 C5H6N3O+ 1 124.0505 -8.91 125.0536 C4[13]CH6N3O+ 1 125.0529 5.6 130.0046 C5H5ClNO+ 1 130.0054 -6.52 131.0013 C4H4ClN2O+ 1 131.0007 4.95 131.0097 C4[13]CH5ClNO+ 1 131.0084 9.92 132.0021 C5H5[37]ClNO+ 1 132.0025 -3.03 145.0026 C4H4ClN3O+ 1 145.0037 -7.79 146.0082 C3[13]CH4ClN3O+ 1 146.0059 15.75 146.9998 C4H4[37]ClN3O+ 1 147.0009 -7.48 158.0103 C5H5ClN3O+ 1 158.0116 -8.13 160.0263 C5H7ClN3O+ 1 160.0272 -5.85 161.029 C4[13]CH7ClN3O+ 1 161.0296 -3.73 162.0283 C5H7[37]ClN3O+ 1 162.0296 -8.02 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 115.9885 1620 6 116.9969 32076 136 124.0494 8164 34 125.0536 1416 6 130.0046 59004 250 131.0013 4372 18 131.0097 12264 52 132.0021 18100 77 145.0026 27416 116 146.0082 1344 5 146.9998 6444 27 158.0103 2220 9 160.0263 235120 999 161.029 10208 43 162.0283 60172 256 //