ACCESSION: MSBNK-Antwerp_Univ-METOX_P105304_EF88
RECORD_TITLE: XANTHOSINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.14
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-966
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 202.1801
MS$FOCUSED_ION: PRECURSOR_M/Z 285.083
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 127872
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$SPLASH: splash10-0udi-5900000000-6b51f1d1c45f00bf1aea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0376 C3H5+ 1 41.0386 -24.63
  43.0166 HN3+ 1 43.0165 3.44
  45.033 C2H5O+ 2 45.0335 -11.87
  49.0274 CH5O2+ 1 49.0284 -20.69
  55.0192 C3H3O+ 1 55.0178 24.36
  57.0339 C3H5O+ 1 57.0335 6.53
  59.0487 C3H7O+ 2 59.0491 -6.88
  60.0822 C3H10N+ 1 60.0808 23.22
  61.0293 C2H5O2+ 1 61.0284 14.13
  69.0662 H9N2O2+ 1 69.0659 5.59
  71.0856 C5H11+ 1 71.0855 0.66
  73.0286 C3H5O2+ 2 73.0284 2.1
  76.0171 C5H2N+ 2 76.0182 -14.63
  79.0528 C6H7+ 1 79.0542 -17.9
  82.0356 H6N2O3+ 1 82.0373 -20.91
  85.0283 C4H5O2+ 2 85.0284 -1.07
  87.0452 C4H7O2+ 1 87.0441 13.04
  97.0277 C3H3N3O+ 2 97.0271 6.61
  101.0549 H9N2O4+ 1 101.0557 -7.28
  103.0536 C8H7+ 1 103.0542 -5.98
  110.0353 C4H4N3O+ 2 110.0349 3.88
  112.0482 CH8N2O4+ 2 112.0479 2.71
  115.041 C8H5N+ 2 115.0417 -5.54
  117.0763 C2H13O5+ 4 117.0757 4.48
  133.0505 C6H5N4+ 4 133.0509 -2.71
  136.014 C5H2N3O2+ 3 136.0142 -1.09
  139.0275 C6H5NO3+ 3 139.0264 8.09
  153.0421 C7H7NO3+ 4 153.042 0.16
  154.0982 C7H12N3O+ 1 154.0975 4.29
  155.0303 C2H7N2O6+ 3 155.0299 2.82
  213.0802 C4H13N4O6+ 2 213.083 -12.74
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  41.0376 81.8 11
  43.0166 431 60
  45.033 191.3 26
  49.0274 114.1 15
  55.0192 1527.7 213
  57.0339 1373.1 192
  59.0487 195.7 27
  60.0822 85 11
  61.0293 337.1 47
  69.0662 203.9 28
  71.0856 158.3 22
  73.0286 478.1 66
  76.0171 18.6 2
  79.0528 43.4 6
  82.0356 119.1 16
  85.0283 444.8 62
  87.0452 389.1 54
  97.0277 281.7 39
  101.0549 32.8 4
  103.0536 119 16
  110.0353 342.7 47
  112.0482 17.6 2
  115.041 299 41
  117.0763 39 5
  133.0505 396.9 55
  136.014 1470.4 205
  139.0275 12.3 1
  153.0421 7136.8 999
  154.0982 41.3 5
  155.0303 13 1
  213.0802 94.9 13
//