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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00097

Inosine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00097
RECORD_TITLE: Inosine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Formula(Parent): C10H12N4O5
COMMENT: Bottle Name:Inosine
COMMENT: PRIME Parent Name:Inosine
COMMENT: PRIME in-house No.:0256, Purines

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$NAME: Trophicardyl
CH$NAME: Inosine
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C10H12N4O5
CH$EXACT_MASS: 268.2309
CH$SMILES: OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
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: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N
CH$LINK: COMPTOX DTXSID2045993
CH$LINK: PUBCHEM CID:135398641

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-f6afbeab5ace79fea344
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  136.2 1.89 1
  136.3 4.82 4
  136.4 8.63 8
  136.5 13.44 13
  136.6 22.32 22
  136.7 38.96 38
  136.8 62.08 62
  136.9 83.99 83
  137.0 97.03 96
  137.1 100.0 99
  137.2 95.54 95
  137.3 83.21 83
  137.4 60.76 60
  137.5 32.25 32
  137.6 8.61 8
  137.7 0.16 0
  268.8 5.22 5
  268.9 6.59 6
  269.0 8.68 8
  269.1 11.07 11
  269.2 11.75 11
  269.3 9.19 9
  269.4 4.62 4
  269.5 0.97 0
//

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