ACCESSION: MSBNK-Antwerp_Univ-METOX_P100536_9EE2
RECORD_TITLE: Inosine; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+Na]+
DATE: 2021.12.09
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 1005

CH$NAME: Inosine
CH$NAME: CID 6021
CH$NAME: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₂N₄O₅
CH$EXACT_MASS: 268.0808
CH$SMILES: C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
CH$IUPAC: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS 58-63-9
CH$LINK: CHEBI 17596
CH$LINK: KEGG D00054
CH$LINK: PUBCHEM CID:6021
CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N
CH$LINK: CHEMSPIDER 5799
CH$LINK: COMPTOX DTXSID2045993

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 137.0455
MS$FOCUSED_ION: PRECURSOR_M/Z 291.07
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 413426
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$SPLASH: splash10-0a4i-0920000000-6a0cb2c750d2da7d456d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0688 C4H9+ 2 57.0699 -18.53
  85.027 C2H3N3O+ 3 85.0271 -1.15
  113.0595 C6H9O2+ 3 113.0597 -1.42
  159.0311 C9H5NO2+ 6 159.0315 -2.45
  160.0349 C4H6N3O4+ 7 160.0353 -2.43
  291.0763 C10H12N4NaO5+ 1 291.07 21.57
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  57.0688 76.1 1
  85.027 62.2 1
  113.0595 64.7 1
  159.0311 44346.5 999
  160.0349 250.4 5
  291.0763 11322.5 255
//