ACCESSION: MSBNK-Keio_Univ-KO001172
RECORD_TITLE: Inosine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-000i-0920000000-b78cba83cbf8f1ae48f3
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  45.100 54455.5 4
  58.900 158416.0 13
  61.100 14851.5 1
  78.700 143564.5 12
  92.000 64356.5 5
  97.000 29703.0 2
  103.300 138614.0 11
  107.900 99010.0 8
  112.800 9901.0 1
  127.100 24752.5 2
  134.400 94059.5 8
  135.100 12099022.0 999
  148.600 49505.0 4
  150.300 29703.0 2
  150.700 29703.0 2
  167.300 24752.5 2
  205.300 113861.5 9
  206.800 89109.0 7
  207.200 391089.5 32
  229.000 1004951.5 83
  231.100 1297031.0 107
  235.600 19802.0 2
  267.100 539604.5 45
//