MassBank Record: RP011003



 Inosine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP011003
RECORD_TITLE: Inosine; LC-ESI-QTOF; MS2; CE: 40; 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 40 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-3900000000-b75fc4d5bda3110ed6fb PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 49.0526 42 2 53.0386 52 3 55.0174 454 28 57.033 772 49 59.049 132 8 61.028 216 13 65.0136 36 2 69.0327 1016 64 71.0127 518 33 73.028 510 32 75.031 64 4 82.0401 432 27 83.0236 102 6 85.0281 500 31 92.0251 128 8 94.0399 2050 130 95.0243 50 3 95.0346 60 3 100.0759 36 2 103.0396 40 2 110.0349 2222 141 115.0384 154 9 117.0303 52 3 119.0352 844 53 128.0456 42 2 136.0612 78 4 137.0453 15646 999 137.9917 94 6 138.0304 78 4 138.0489 1026 65 139.0461 66 4 175.034 42 2 224.9889 56 3 //