MassBank Record: RP012501



 Xanthine; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP012501
RECORD_TITLE: Xanthine; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 125

CH$NAME: Xanthine CH$NAME: 3,7-dihydropurine-2,6-dione CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C5H4N4O2 CH$EXACT_MASS: 152.0334 CH$SMILES: O=C1NC2=C(NC=N2)C(=O)N1 CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 69-89-6 CH$LINK: CHEBI 17712 CH$LINK: KEGG C00385 CH$LINK: PUBCHEM CID:1188 CH$LINK: INCHIKEY LRFVTYWOQMYALW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1151
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.698 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 153.0403 MS$FOCUSED_ION: PRECURSOR_M/Z 153.0407 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-0udi-0900000000-9883025a3152b6bd0183 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 66.01 118 1 67.9894 116 1 82.0395 166 2 110.0344 1974 25 128.0434 88 1 136.0137 314 4 143.0068 78 1 146.0089 80 1 153.0403 76080 999 //