MassBank Record: AU206405

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Metamitron-desamino; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU206405
RECORD_TITLE: Metamitron-desamino; LC-ESI-QTOF; MS2; CE: 50 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 50 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 188.0812 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: splash10-03yi-0900000000-c0234806302cd9c1d808 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.0512 C7H6N2+ 1 118.0525 -11.38 119.0602 C7H7N2+ 1 119.0604 -1.41 130.0635 C9H8N+ 1 130.0651 -12.17 160.0844 C9H10N3+ 1 160.0869 -15.47 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 118.0512 360 399 119.0602 436 483 130.0635 764 848 160.0844 900 999 //