ACCESSION: MSBNK-Antwerp_Univ-METOX_P100803_EF88
RECORD_TITLE: GUANOSINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-991
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min
AC$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 124781
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$SPLASH: splash10-0udi-0900000000-16f2a343962dd84a3a2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0376 C3H5+ 1 41.0386 -23.2
  43.0281 CH3N2+ 1 43.0291 -22.71
  55.0185 C3H3O+ 1 55.0178 12.1
  57.0314 CH3N3+ 1 57.0321 -13.06
  82.0362 H6N2O3+ 1 82.0373 -13.02
  109.0463 CH7N3O3+ 1 109.0482 -17.32
  110.0321 CH6N2O4+ 1 110.0322 -1.35
  110.1078 C8H14+ 1 110.109 -10.78
  135.0266 C2H5N3O4+ 2 135.0275 -6.13
  136.0626 C7H8N2O+ 3 136.0631 -3.87
  152.0535 C2H8N4O4+ 3 152.054 -3.21
  153.0606 C2H9N4O4+ 2 153.0618 -7.8
  184.1216 C7H14N5O+ 1 184.1193 12.4
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.0376 68 4
  43.0281 31.1 2
  55.0185 73.3 5
  57.0314 117 8
  82.0362 42.1 2
  109.0463 213.3 14
  110.0321 394.3 27
  110.1078 21.4 1
  135.0266 1880.7 131
  136.0626 15 1
  152.0535 14338.3 999
  153.0606 150.2 10
  184.1216 21.5 1
//