MassBank Record: RP012502



 Xanthine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP012502
RECORD_TITLE: Xanthine; LC-ESI-QTOF; MS2; CE: 20; 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 20 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: splash10-0ik9-1900000000-7baf1e1687e82d4b1995 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 46.0288 44 2 56.9971 44 2 68.0124 106 6 69.0088 74 4 81.0081 484 28 82.0394 2574 149 83.0234 286 16 84.0212 44 2 87.0436 52 3 93.009 94 5 94.0406 82 4 108.0182 198 11 110.0349 17174 999 136.0138 1486 86 136.0331 76 4 153.04 11152 648 156.0278 120 6 //