ACCESSION: MSBNK-Antwerp_Univ-METOX_P105304_F638
RECORD_TITLE: XANTHOSINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.13
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1053

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$EXACT_MASS: 284.07568
CH$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O
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$INSTRUMENT: Agilent 6530 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-978
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.188 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 202.1799
MS$FOCUSED_ION: PRECURSOR_M/Z 285.083
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 162110
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-0udi-2900000000-c08d18bcbe057e0ae774
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0168 HN3+ 2 43.0165 7.81
  45.0334 C2H5O+ 1 45.0335 -2.36
  55.0171 CHN3+ 2 55.0165 10.39
  57.0332 C3H5O+ 2 57.0335 -5.66
  59.0469 CH5N3+ 1 59.0478 -15.45
  61.0285 C2H5O2+ 2 61.0284 2.01
  69.0329 C4H5O+ 2 69.0335 -8.02
  71.0868 C5H11+ 1 71.0855 18.39
  73.0264 CH3N3O+ 1 73.0271 -8.44
  80.0224 H4N2O3+ 2 80.0216 9.33
  85.0276 C2H3N3O+ 2 85.0271 6.57
  87.0435 C4H7O2+ 2 87.0441 -6.8
  97.0268 C3H3N3O+ 2 97.0271 -2.46
  103.0379 C2H5N3O2+ 2 103.0376 2.51
  110.0337 C4H4N3O+ 3 110.0349 -11.12
  111.0254 H5N3O4+ 2 111.0275 -18.73
  115.0345 H7N2O5+ 1 115.0349 -4.14
  131.0818 C5H11N2O2+ 2 131.0815 1.95
  133.0478 C3H7N3O3+ 4 133.0482 -2.75
  136.0114 C2H4N2O5+ 2 136.0115 -0.56
  149.0803 C6H13O4+ 5 149.0808 -3.48
  153.0379 C2H7N3O5+ 3 153.038 -0.98
  154.0989 C7H12N3O+ 1 154.0975 9.37
  159.073 CH11N4O5+ 3 159.0724 3.73
  206.9988 C8H3N2O5+ 1 207.0036 -23.38
  213.0694 C8H11N3O4+ 1 213.0744 -23.37
  251.0444 C9H7N4O5+ 1 251.0411 13.27
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  43.0168 113.1 9
  45.0334 200.2 16
  55.0171 659.7 53
  57.0332 568.3 45
  59.0469 98.5 7
  61.0285 202.6 16
  69.0329 510 41
  71.0868 30.6 2
  73.0264 740 59
  80.0224 62 4
  85.0276 1120.8 90
  87.0435 115.3 9
  97.0268 246.1 19
  103.0379 201.2 16
  110.0337 316.2 25
  111.0254 86.2 6
  115.0345 966 77
  131.0818 74 5
  133.0478 1231.4 99
  136.0114 871 70
  149.0803 61 4
  153.0379 12412 999
  154.0989 36.1 2
  159.073 73.6 5
  206.9988 29.1 2
  213.0694 94.3 7
  251.0444 49.9 4
//