ACCESSION: MSBNK-Antwerp_Univ-METOX_P101303_F638
RECORD_TITLE: INOSINE; 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 1013

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: 268.08077
CH$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CNC2=O
CH$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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-985
AC$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 269.088
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1013720
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$SPLASH: splash10-000i-0900000000-198af6d5abdbd8e8e3d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0186 C2H2N+ 1 40.0182 9.87
  55.0282 C2H3N2+ 1 55.0291 -15.37
  73.027 CH3N3O+ 2 73.0271 -1.21
  82.0391 C3H4N3+ 2 82.04 -10.43
  85.0276 C2H3N3O+ 2 85.0271 6.19
  94.0425 C6H6O+ 1 94.0413 12.48
  97.0284 C5H5O2+ 2 97.0284 0.17
  110.0375 C6H6O2+ 2 110.0362 11.41
  115.0393 C5H7O3+ 3 115.039 2.79
  119.0368 C7H5NO+ 3 119.0366 2.02
  120.0204 C7H4O2+ 2 120.0206 -1.53
  133.0506 C6H5N4+ 4 133.0509 -1.82
  137.0473 C7H7NO2+ 3 137.0471 1.51
  269.0894 C10H13N4O5+ 1 269.088 4.87
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  40.0186 160.1 1
  55.0282 470.8 3
  73.027 159.1 1
  82.0391 525.4 3
  85.0276 226 1
  94.0425 509.9 3
  97.0284 225.5 1
  110.0375 1285.8 9
  115.0393 190 1
  119.0368 973.5 7
  120.0204 201.9 1
  133.0506 366.2 2
  137.0473 133793.2 999
  269.0894 372.3 2
//