ACCESSION: MSBNK-Antwerp_Univ-METOX_P100803_F638
RECORD_TITLE: GUANOSINE; 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 1008

CH$NAME: GUANOSINE
CH$NAME: CID 6802
CH$NAME: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₃N₅O₅
CH$EXACT_MASS: 283.09167
CH$SMILES: NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
CH$LINK: CAS 85-30-3
CH$LINK: CHEBI 16750
CH$LINK: KEGG C00387
CH$LINK: PUBCHEM CID:6802
CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UUOKFMHZSA-N
CH$LINK: CHEMSPIDER 6544
CH$LINK: COMPTOX DTXSID00893055

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-991
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 306.0806
MS$FOCUSED_ION: PRECURSOR_M/Z 284.0989
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 139182
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$SPLASH: splash10-0udi-0900000000-a4c0446ff6478739b675
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0176 C2H3O+ 2 43.0178 -6.22
  55.0281 C2H3N2+ 1 55.0291 -17.45
  68.0138 C3H2NO+ 1 68.0131 9.9
  97.0624 C4H7N3+ 2 97.0634 -11.18
  110.0317 CH6N2O4+ 1 110.0322 -4.72
  115.0336 H7N2O5+ 1 115.0349 -12.1
  122.1021 C2H12N5O+ 2 122.1036 -12.21
  133.0524 C8H7NO+ 3 133.0522 1.39
  135.0291 C4H7O5+ 4 135.0288 2
  151.0094 CH3N4O5+ 2 151.0098 -2.53
  152.0562 C5H6N5O+ 4 152.0567 -3.34
  153.0602 C2H9N4O4+ 2 153.0618 -10.81
  154.0918 C2H12N5O3+ 2 154.0935 -11.05
  190.0471 C5H8N3O5+ 3 190.0458 6.74
  213.075 C8H11N3O4+ 2 213.0744 2.99
  226.1059 C9H14N4O3+ 1 226.106 -0.68
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  43.0176 68.9 4
  55.0281 113 6
  68.0138 27.6 1
  97.0624 47 2
  110.0317 80.2 4
  115.0336 104.2 6
  122.1021 67 4
  133.0524 77 4
  135.0291 579.2 35
  151.0094 23.6 1
  152.0562 16389.7 999
  153.0602 65.2 3
  154.0918 28 1
  190.0471 42.2 2
  213.075 96.7 5
  226.1059 28 1
//