ACCESSION: MSBNK-Antwerp_Univ-METOX_P101303_EF88
RECORD_TITLE: INOSINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-992
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 307.0436
MS$FOCUSED_ION: PRECURSOR_M/Z 269.088
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 926331
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$SPLASH: splash10-000i-0900000000-c6a4cd1bfa0d60ac43ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0177 C2H3O+ 1 43.0178 -2.31
  53.0133 C2HN2+ 1 53.0134 -2.38
  57.0336 C3H5O+ 2 57.0335 1.29
  59.0491 C3H7O+ 2 59.0491 -1.4
  61.0262 H3N3O+ 1 61.0271 -14.7
  67.0277 H5NO3+ 2 67.0264 19.64
  69.0312 C2H3N3+ 1 69.0321 -14.07
  71.0119 CHN3O+ 2 71.0114 6.19
  73.0268 CH3N3O+ 2 73.0271 -4.06
  82.0388 C3H4N3+ 2 82.04 -13.8
  85.0259 C2H3N3O+ 1 85.0271 -13.18
  87.0425 C2H5N3O+ 2 87.0427 -2.55
  92.0252 C6H4O+ 2 92.0257 -4.95
  94.039 C4H4N3+ 3 94.04 -10.06
  97.0258 C3H3N3O+ 2 97.0271 -12.74
  110.0341 C4H4N3O+ 3 110.0349 -6.74
  119.0329 C2H5N3O3+ 3 119.0325 2.6
  137.0434 C2H7N3O4+ 3 137.0431 2.15
  138.0446 C6H6N2O2+ 1 138.0424 16.44
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  43.0177 325.2 2
  53.0133 112.8 1
  57.0336 1533.4 13
  59.0491 248.6 2
  61.0262 190.5 1
  67.0277 535.2 4
  69.0312 290.7 2
  71.0119 327.5 2
  73.0268 367.5 3
  82.0388 1115.7 10
  85.0259 651.9 5
  87.0425 141.3 1
  92.0252 196.4 1
  94.039 1849.2 16
  97.0258 380.5 3
  110.0341 3702.8 33
  119.0329 3567.5 32
  137.0434 110964.9 999
  138.0446 500.8 4
//