ACCESSION: MSBNK-Antwerp_Univ-METOX_P100803_FB57
RECORD_TITLE: GUANOSINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 306.0807
MS$FOCUSED_ION: PRECURSOR_M/Z 284.0989
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 135172
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$SPLASH: splash10-000i-0900000000-c52de28b847e4b2facdb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0295 CH3N2+ 1 43.0291 9.64
  59.0119 HN3O+ 2 59.0114 8.28
  61.0283 C2H5O2+ 2 61.0284 -1.4
  62.109 C4H14+ 1 62.109 0.06
  65.0112 H3NO3+ 1 65.0107 6.98
  80.0267 C5H4O+ 1 80.0257 13.18
  85.026 C2H3N3O+ 1 85.0271 -12.6
  86.1163 H14N4O+ 1 86.1162 0.55
  106.0618 C4H10O3+ 2 106.0624 -6.07
  107.0365 C6H5NO+ 3 107.0366 -0.26
  110.0373 C6H6O2+ 2 110.0362 9.77
  111.083 C7H11O+ 1 111.0804 23.01
  135.0329 C7H5NO2+ 2 135.0315 10.54
  136.0933 H14N3O5+ 2 136.0928 3.36
  150.989 C6HNO4+ 1 150.99 -6.38
  152.0593 C7H8N2O2+ 2 152.058 8.56
  155.0926 C6H11N4O+ 3 155.0927 -1.11
  194.0534 C3H8N5O5+ 3 194.052 7.06
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  43.0295 344.2 41
  59.0119 89.1 10
  61.0283 143.2 17
  62.109 10.1 1
  65.0112 54 6
  80.0267 146.8 17
  85.026 110.7 13
  86.1163 19.2 2
  106.0618 9.1 1
  107.0365 99.1 11
  110.0373 2835.4 342
  111.083 19 2
  135.0329 8273.1 999
  136.0933 77 9
  150.989 11.5 1
  152.0593 3896.8 470
  155.0926 14.6 1
  194.0534 13.6 1
//