ACCESSION: MSBNK-BGC_Munich-RP011002
RECORD_TITLE: Inosine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 110

CH$NAME: Inosine
CH$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: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(O)N=CN=C12
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 C00294
CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N
CH$LINK: CHEMSPIDER 5799
CH$LINK: COMPTOX DTXSID2045993
CH$LINK: PUBCHEM CID:135398641

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.724 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 269.0877
MS$FOCUSED_ION: PRECURSOR_M/Z 269.088
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-000i-0900000000-a186e2bcbbbbed0c7492
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  54.0343 90 4
  55.0169 178 8
  57.0322 126 5
  61.0275 92 4
  69.0323 298 13
  71.0111 60 2
  73.0273 566 26
  80.0117 36 1
  82.04 52 2
  85.0282 206 9
  87.0431 52 2
  87.08 40 1
  97.0285 340 15
  97.0849 50 2
  99.0641 74 3
  107.0436 68 3
  113.071 40 1
  115.0052 40 1
  115.0381 110 5
  119.0364 50 2
  125.1031 42 1
  133.0472 80 3
  134.0787 120 5
  137.0457 21368 999
  138.0495 1222 57
  139.0373 42 1
  139.0495 78 3
  140.0114 38 1
  269.0893 40 1
//