MassBank Record: RP012601



 Xanthosine; 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: RP012601
RECORD_TITLE: Xanthosine; 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 126

CH$NAME: Xanthosine CH$NAME: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C10H12N4O6 CH$EXACT_MASS: 284.0757 CH$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC(=O)NC2=O CH$IUPAC: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 CH$LINK: CAS 146-80-5 CH$LINK: CHEBI 18107 CH$LINK: KEGG C01762 CH$LINK: PUBCHEM CID:64959 CH$LINK: INCHIKEY UBORTCNDUKBEOP-UUOKFMHZSA-N CH$LINK: CHEMSPIDER 58484
AC$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 0.725 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 153.0404 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083 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-0910000000-e13122830acc6f5dffa2 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 55.0181 54 3 57.0319 112 6 61.0275 82 4 69.0329 116 6 73.0281 238 14 80.0472 50 2 84.0536 38 2 85.0283 180 10 87.0436 90 5 93.0529 62 3 97.0271 140 8 110.0716 44 2 115.0393 42 2 127.0254 52 3 129.0172 60 3 133.0488 390 23 134.0529 92 5 138.0328 38 2 149.096 38 2 152.0277 104 6 153.0404 16918 999 154.0438 626 36 155.0294 40 2 155.0463 38 2 155.0899 40 2 178.0779 54 3 195.0558 40 2 205.9845 44 2 213.0923 126 7 285.083 3098 182 //