ACCESSION: MSBNK-Antwerp_Univ-METOX_P105303_FB57
RECORD_TITLE: XANTHOSINE; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-971
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min
AC$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 87611
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$SPLASH: splash10-000i-4900000000-19747e308f0e73b86ade
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0173 C2H2N+ 1 40.0182 -22.25
  41.0388 C3H5+ 1 41.0386 6.3
  53.0232 H5O3+ 1 53.0233 -1.34
  53.9981 C2NO+ 1 53.9974 11.32
  58.0649 C3H8N+ 1 58.0651 -3.86
  59.994 N2O2+ 1 59.9954 -23.19
  61.0298 C2H5O2+ 1 61.0284 23.61
  68.0127 C3H2NO+ 2 68.0131 -5.95
  69.0345 C4H5O+ 1 69.0335 15.05
  71.0126 C3H3O2+ 2 71.0128 -2.25
  81.0088 C3HN2O+ 1 81.0083 5.71
  81.0661 CH9N2O2+ 1 81.0659 2.45
  82.0407 C5H6O+ 2 82.0413 -7.6
  83.0256 C3H3N2O+ 1 83.024 19.95
  85.0294 C4H5O2+ 1 85.0284 12.19
  85.0661 C5H9O+ 1 85.0648 15.65
  85.9989 CN3O2+ 2 85.9985 4.56
  91.0521 C2H7N2O2+ 2 91.0502 20.58
  93.0065 CH3NO4+ 2 93.0057 9.29
  93.0905 C4H13O2+ 2 93.091 -5.84
  97.0588 CH9N2O3+ 1 97.0608 -20.7
  98.098 C6H12N+ 1 98.0964 16.14
  105.0637 H11NO5+ 2 105.0632 4.67
  108.0188 C4H2N3O+ 3 108.0192 -3.89
  110.0355 C4H4N3O+ 2 110.0349 5.11
  114.0098 C8H2O+ 2 114.01 -2.1
  121.0181 C6H3NO2+ 1 121.0158 18.95
  135.0284 C4H7O5+ 4 135.0288 -2.97
  136.0146 C5H2N3O2+ 3 136.0142 3.38
  137.0418 C2H7N3O4+ 2 137.0431 -9.81
  138.0514 C2H8N3O4+ 3 138.0509 3.03
  153.0389 C4H9O6+ 4 153.0394 -2.71
  154.067 C2H10N4O4+ 1 154.0697 -17.15
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  40.0173 214.4 65
  41.0388 347.1 106
  53.0232 150.6 46
  53.9981 43 13
  58.0649 53.6 16
  59.994 13.4 4
  61.0298 38 11
  68.0127 71 21
  69.0345 816.4 250
  71.0126 281.9 86
  81.0088 397.4 122
  81.0661 66.1 20
  82.0407 235 72
  83.0256 22.9 7
  85.0294 65.9 20
  85.0661 15.2 4
  85.9989 21.1 6
  91.0521 26 8
  93.0065 172 52
  93.0905 15.8 4
  97.0588 33.4 10
  98.098 73.2 22
  105.0637 89 27
  108.0188 211.6 65
  110.0355 1266.4 389
  114.0098 74 22
  121.0181 115 35
  135.0284 195 59
  136.0146 3250.3 999
  137.0418 15 4
  138.0514 13 4
  153.0389 552.4 169
  154.067 37.4 11
//