ACCESSION: MSBNK-BGC_Munich-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
//