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MassBank Record: PR100151

Inosine; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR100151
RECORD_TITLE: Inosine; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Inosine
CH$NAME: INO
CH$NAME: (?)-Inosine
CH$NAME: beta-Inosine
CH$NAME: Hypoxanthine 9-beta-D-ribofuranoside
CH$NAME: 9-beta-D-ribofuranosylhypoxanthine
CH$NAME: Hypoxanthine ribonucleoside
CH$NAME: Oxiamin
CH$NAME: Ribonosine
CH$NAME: Trophicardyl
CH$COMPOUND_CLASS: Nucleoside
CH$FORMULA: C10H12N4O5
CH$EXACT_MASS: 268.08077
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N=2)c(n3)C(=O)NC2
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$LINK: CHEMSPIDER 5799
CH$LINK: KAPPAVIEW KPC00630
CH$LINK: KEGG C00294
CH$LINK: KNAPSACK C00019692
CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N
CH$LINK: COMPTOX DTXSID2045993
CH$LINK: PUBCHEM CID:135398641

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 269.08857
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-650dd5a1118bbbfcf6bf
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  94.0411 70.71 85
  110.0359 151.6 182
  119.0363 122.8 148
  137.0474 830.7 999
//

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