MassBank Record: RP011002



 Inosine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM CID:6021 CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N CH$LINK: CHEMSPIDER 5799
AC$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 //