MassBank Record: EQ310402



 1,3-Dimethylpteridine-2,4-dione; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ310402
RECORD_TITLE: 1,3-Dimethylpteridine-2,4-dione; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3104

CH$NAME: 1,3-Dimethylpteridine-2,4-dione CH$NAME: 1,3-Dimethyllumazine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H8N4O2 CH$EXACT_MASS: 192.06473 CH$SMILES: O=C2c1nccnc1N(C(=O)N2C)C CH$IUPAC: InChI=1S/C8H8N4O2/c1-11-6-5(9-3-4-10-6)7(13)12(2)8(11)14/h3-4H,1-2H3 CH$LINK: CAS 13401-18-8 CH$LINK: PUBCHEM CID:343616 CH$LINK: INCHIKEY LMXZVISHHDYBFW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 304618 CH$LINK: COMPTOX DTXSID80158457
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 193.072 MS$FOCUSED_ION: PRECURSOR_M/Z 193.072 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0006-0900000000-e6bbe4e08c23afcc1bdb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0287 C2H4NO+ 1 58.0287 -0.52 81.0446 C4H5N2+ 1 81.0447 -1.66 108.0556 C5H6N3+ 1 108.0556 0.15 120.0555 C6H6N3+ 1 120.0556 -0.86 122.0711 C6H8N3+ 1 122.0713 -1.67 132.0558 C7H6N3+ 1 132.0556 1.18 149.0822 C7H9N4+ 1 149.0822 0.32 193.0719 C8H9N4O2+ 1 193.072 -0.37 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 58.0287 829123.6 1 81.0446 1303262.5 1 108.0556 3917887.6 5 120.0555 1447896.2 1 122.0711 1990767.2 2 132.0558 969337.3 1 149.0822 6948875 9 193.0719 771212229.4 999 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)