ACCESSION: MSBNK-Keio_Univ-KO001173
RECORD_TITLE: Inosine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-000i-0910000000-c6d9b3470f4bf20f2031
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  59.300 138614.0 16
  64.900 14851.5 2
  79.000 173267.5 20
  92.100 668317.5 77
  103.000 103960.5 12
  108.000 861387.0 99
  127.100 34653.5 4
  129.000 49505.0 6
  132.900 19802.0 2
  133.900 34653.5 4
  135.100 8702979.0 999
  143.100 34653.5 4
  150.000 19802.0 2
  153.200 19802.0 2
  161.200 34653.5 4
  165.500 118812.0 14
  167.200 74257.5 9
  188.800 24752.5 3
  191.200 24752.5 3
  206.500 94059.5 11
  207.300 242574.5 28
  229.300 356436.0 41
  230.900 450495.5 52
//