MassBank Record: BML80142

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1,9-dimethyluric acid; LC-APCI-QTOF; MS; POSITIVE

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML80142
RECORD_TITLE: 1,9-dimethyluric acid; LC-APCI-QTOF; MS; POSITIVE
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, 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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