MassBank Record: BML80143

 1,9-dimethyluric acid; LC-APCI-QTOF; MS; NEGATIVE 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit ( \n

RECORD_TITLE: 1,9-dimethyluric acid; LC-APCI-QTOF; MS; NEGATIVE
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
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.252

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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.862 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
PK$SPLASH: splash10-0002-0900000000-e4cff78985e9ea9e80ce PK$NUM_PEAK: 1 PK$PEAK: m/z int. 195.0523235 476803 999 //

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