MassBank Record: RP012603



 Xanthosine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP012603
RECORD_TITLE: Xanthosine; LC-ESI-QTOF; MS2; CE: 40; 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 40 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: splash10-0uk9-8900000000-e15a90d31cf57d970dbc PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 55.0173 256 163 57.0335 544 347 61.0279 336 214 69.0334 336 214 71.0122 640 409 73.0281 646 413 79.055 50 31 81.0089 56 35 83.0734 60 38 85.0282 376 240 87.0445 40 25 97.0273 90 57 103.0379 92 58 110.0353 272 173 133.0519 62 39 135.0315 46 29 136.0138 490 313 150.0414 70 44 153.0403 1562 999 154.0237 812 519 154.0441 72 46 155.029 98 62 //