MassBank Record: EQ310403



 1,3-Dimethylpteridine-2,4-dione; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ310403
RECORD_TITLE: 1,3-Dimethylpteridine-2,4-dione; LC-ESI-QFT; MS2; CE: 45; 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$LINK: CHEMSPIDER 304618
AC$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 45 (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$SPLASH: splash10-0006-0900000000-81313ed7ddce56feb95a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 66.0339 C4H4N+ 1 66.0338 0.98 81.0447 C4H5N2+ 1 81.0447 -0.06 93.0447 C5H5N2+ 1 93.0447 -0.59 95.0603 C5H7N2+ 1 95.0604 -0.36 97.0396 C4H5N2O+ 1 97.0396 0.11 108.0556 C5H6N3+ 1 108.0556 0.06 110.0349 C4H4N3O+ 1 110.0349 -0.17 111.0553 C5H7N2O+ 1 111.0553 0.1 120.0556 C6H6N3+ 1 120.0556 -0.2 121.0634 C6H7N3+ 1 121.0634 -0.4 122.0712 C6H8N3+ 1 122.0713 -0.36 126.0663 C5H8N3O+ 1 126.0662 0.73 132.0557 C7H6N3+ 1 132.0556 0.5 133.0508 C6H5N4+ 1 133.0509 -0.24 134.0586 C6H6N4+ 1 134.0587 -0.43 136.0505 C6H6N3O+ 1 136.0505 0.09 148.0745 C7H8N4+ 1 148.0743 1.1 149.0822 C7H9N4+ 1 149.0822 0.25 150.0662 C7H8N3O+ 1 150.0662 -0.19 179.0562 C7H7N4O2+ 1 179.0564 -0.62 193.072 C8H9N4O2+ 1 193.072 -0.22 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 66.0339 605775.7 1 81.0447 7324857 12 93.0447 5884143 10 95.0603 2562406.4 4 97.0396 1633749.8 2 108.0556 32745757.1 57 110.0349 1012596.1 1 111.0553 2200510.9 3 120.0556 15237568.4 26 121.0634 955840 1 122.0712 17307960.3 30 126.0663 578138.3 1 132.0557 6329078.6 11 133.0508 1126441.6 1 134.0586 4122919.6 7 136.0505 7270035 12 148.0745 1011447.8 1 149.0822 40274673.7 70 150.0662 803020.5 1 179.0562 3546963.1 6 193.072 567628711.3 999 //