MassBank Record: AU203704

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Chloridazon-methyl-desphenyl; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU203704
RECORD_TITLE: Chloridazon-methyl-desphenyl; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 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$FOCUSED_ION: BASE_PEAK 160.0263 MS$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$SPLASH: splash10-01q9-0900000000-9129afb62a451d1076a5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.9907 C4H3ClNO+ 1 115.9898 8.1 116.997 C4H4ClNO+ 1 116.9976 -5.45 117.9995 C3[13]CH4ClNO+ 1 118.0005 -8.47 119.0012 C4H4[37]ClNO+ 1 119.0025 -10.92 124.0488 C5H6N3O+ 1 124.0505 -14.18 125.0571 C5H7N3O+ 1 125.0584 -10.23 128.9841 C4H2ClN2O+ 1 128.985 -6.97 130.0043 C5H5ClNO+ 1 130.0054 -8.32 131.0096 C4[13]CH5ClNO+ 1 131.0084 9.16 132.0017 C5H5[37]ClNO+ 1 132.0025 -6.06 145.0024 C4H4ClN3O+ 1 145.0037 -9.51 146.0062 C3[13]CH4ClN3O+ 1 146.0059 2.05 147.0002 C4H4[37]ClN3O+ 1 147.0009 -4.76 158.0109 C5H5ClN3O+ 1 158.0116 -4.41 160.026 C5H7ClN3O+ 1 160.0272 -7.59 161.029 C4[13]CH7ClN3O+ 1 161.0296 -3.73 162.0283 C5H7[37]ClN3O+ 1 162.0296 -8.02 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 115.9907 536 27 116.997 10292 525 117.9995 632 32 119.0012 3328 170 124.0488 1576 80 125.0571 528 26 128.9841 740 37 130.0043 19548 999 131.0096 2316 118 132.0017 7308 373 145.0024 6892 352 146.0062 1020 52 147.0002 2044 104 158.0109 468 23 160.026 16424 839 161.029 784 40 162.0283 4684 239 //