MassBank Record: MSBNK-Washington_State_Univ-BML01737
ACCESSION: MSBNK-Washington_State_Univ-BML01737
RECORD_TITLE: 1,9-dimethyluric acid; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
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 0.246
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$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.807
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 137
MS$FOCUSED_ION: PRECURSOR_M/Z 195.0523
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000j-0900000000-c4bf48dd1b46b66df050
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
105.1338 20 20
115.9682 31 31
121.0174 51 52
123.0085 98 99
136.0362 93 94
137.0236 984 999
137.0646 35 36
138.0309 77 78
151.0695 35 36
152.0479 59 60
161.7516 33 34
195.0523 889 903
//