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MassBank Record: KO001171

Inosine; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001171
RECORD_TITLE: Inosine; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID I003

CH$NAME: Inosine
CH$COMPOUND_CLASS: N/A
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: CHEBI 17596
CH$LINK: KEGG C00294
CH$LINK: NIKKAJI J1.388I
CH$LINK: PUBCHEM SID:3588
CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N
CH$LINK: COMPTOX DTXSID2045993

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 267
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0390000000-989ff580a7b60b151996
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  45.200 39604.0 4
  59.200 143564.5 13
  61.100 49505.0 5
  78.600 39604.0 4
  102.900 153465.5 14
  117.000 69307.0 6
  135.000 5410896.5 495
  136.800 14851.5 1
  141.000 34653.5 3
  146.100 54455.5 5
  172.700 84158.5 8
  176.800 39604.0 4
  179.600 74257.5 7
  205.400 212871.5 19
  206.100 74257.5 7
  207.400 430693.5 39
  221.400 69307.0 6
  223.000 39604.0 4
  229.000 1574259.0 144
  231.000 1915843.5 175
  267.300 10920803.0 999
//

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