MassBank Record: AU206402

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Metamitron-desamino; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU206402
RECORD_TITLE: Metamitron-desamino; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.05
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 2064

CH$NAME: Metamitron-desamino CH$NAME: 3-methyl-6-phenyl-2H-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9N3O CH$EXACT_MASS: 187.0745619 CH$SMILES: CC1=NC(=O)C(=NN1)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: CHEBI 83447 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 157884 CH$LINK: COMPTOX DTXSID30190483 CH$LINK: PUBCHEM CID:135413636
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 5.1 min AC$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 188.0811 MS$FOCUSED_ION: PRECURSOR_M/Z 188.0818 MS$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: splash10-03dr-0900000000-2c4f44bf3a635dec60da PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0594 C7H7N2+ 1 119.0604 -7.99 120.063 C6[13]CH7N2+ 1 120.0632 -1.67 142.0634 C10H8N+ 1 142.0651 -12 160.0859 C9H10N3+ 1 160.0869 -6.21 161.0887 C8[13]CH10N3+ 1 161.0897 -6.21 188.0811 C10H10N3O+ 1 188.0818 -3.91 189.0838 C9[13]CH10N3O+ 1 189.0847 -4.76 190.0866 C8[13]C2H10N3O+ 1 190.0871 -2.63 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 119.0594 30612 89 120.063 2444 7 142.0634 1524 4 160.0859 340700 999 161.0887 32224 94 188.0811 294384 863 189.0838 24792 73 190.0866 1688 5 //