ACCESSION: MSBNK-Keio_Univ-KO009216
RECORD_TITLE: Purine riboside; LC-ESI-IT; MS2; m/z: 253; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P081

CH$NAME: Purine riboside
CH$NAME: Purine nucleoside
CH$NAME: N-D-Ribosylpurine
CH$NAME: Nebularine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂N₄O₄
CH$EXACT_MASS: 252.08585
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c2)c(n3)c(cnc3)n2
CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1
CH$LINK: CAS 550-33-4 9030-21-1
CH$LINK: CHEBI 18255
CH$LINK: KEGG C01736
CH$LINK: PUBCHEM SID:4871
CH$LINK: INCHIKEY MRWXACSTFXYYMV-FDDDBJFASA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 253
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-0900000000-fe942a1442dc2ba58705
PK$ANNOTATION: m/z struct. num formula mass
  121.0 1 1 C5H5N4 121.05142
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  73.0 710.35 1
  94.1 12591.23 4
  102.9 177.80 1
  111.6 534.33 1
  121.0 3538899.10 999
  122.0 6757.72 2
  122.6 520.21 1
  124.1 936.22 1
  133.1 6793.00 2
  139.6 680.47 1
  175.2 443.38 1
  177.1 934.33 1
  179.1 134.10 1
  187.1 151.58 1
  192.9 384.60 1
  194.9 126.52 1
  197.1 1030.93 1
  207.0 718.70 1
  217.1 243.43 1
  235.1 2260.04 1
  253.2 4386.99 1
//