MassBank Record: BML80142



 1,9-dimethyluric acid; LC-APCI-QTOF; MS; POSITIVE 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BML80142
RECORD_TITLE: 1,9-dimethyluric acid; LC-APCI-QTOF; MS; POSITIVE
DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJInstitute of Biological Chemistry, Washington State University, Johnson SRInstitute of Biological Chemistry, Washington State University, Lange BMInstitute of Biological Chemistry, Washington State University, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.253

CH$NAME: 1,9-dimethyluric acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H8N4O3 CH$EXACT_MASS: 196.05964 CH$SMILES: CN1C2=C(C(=O)N(C(=O)N2)C)NC1=O CH$IUPAC: InChI=1S/C7H8N4O3/c1-10-4-3(8-6(10)13)5(12)11(2)7(14)9-4/h1-2H3,(H,8,13)(H,9,14) CH$LINK: CAS 55441-62-8 CH$LINK: CHEMSPIDER 97753 CH$LINK: PUBCHEM CID:108712 CH$LINK: INCHIKEY UARKDOLETOEBCU-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID50970784
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-APCI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min) AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.877 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
PK$SPLASH: splash10-0002-0900000000-1ac0b081ccb742769f97 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 197.0668765 639165 999 //

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