ACCESSION: MSBNK-BGC_Munich-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
//