MassBank Record: KO009216

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Purine riboside; LC-ESI-IT; MS2; m/z: 253; [M+H]+

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

ACCESSION: 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: INCHIKEY MRWXACSTFXYYMV-FDDDBJFASA-N
CH$LINK: KEGG C01736
CH$LINK: PUBCHEM SID:4871

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: 121.0 1 1 C5H5N4 121.05142
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  73.0 710.3499755859375 1.0
  94.1 12591.2001953125 4.0
  102.9 177.8000030517578 1.0
  111.6 534.3300170898438 1.0
  121.0 3538900.0 999.0
  122.0 6757.72021484375 2.0
  122.6 520.2100219726562 1.0
  124.1 936.219970703125 1.0
  133.1 6793.0 2.0
  139.6 680.469970703125 1.0
  175.2 443.3800048828125 1.0
  177.1 934.3300170898438 1.0
  179.1 134.10000610351562 1.0
  187.1 151.5800018310547 1.0
  192.9 384.6000061035156 1.0
  194.9 126.5199966430664 1.0
  197.1 1030.9300537109375 1.0
  207.0 718.7000122070312 1.0
  217.1 243.42999267578125 1.0
  235.1 2260.0400390625 1.0
  253.2 4386.990234375 1.0
//