MassBank Record: KO003841

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Purine riboside; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO003841
RECORD_TITLE: Purine riboside; 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 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$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 253
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-1ca445719eb772d826e5
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  43.2 207921.0 2.0
  44.1 29703.0 1.0
  44.9 143564.0 1.0
  55.2 757426.0 7.0
  57.3 1465350.0 14.0
  58.9 183168.0 2.0
  61.1 386139.0 4.0
  67.2 153466.0 1.0
  69.0 980199.0 9.0
  71.0 693070.0 7.0
  71.8 49505.0 1.0
  72.9 782179.0 7.0
  77.9 44554.5 1.0
  79.2 316832.0 3.0
  80.1 198020.0 2.0
  80.9 24752.5 1.0
  85.0 945546.0 9.0
  87.0 59406.0 1.0
  91.0 24752.5 1.0
  91.2 14851.5 1.0
  93.0 24752.5 1.0
  94.2 2029700.0 19.0
  96.8 262376.0 2.0
  98.4 29703.0 1.0
  102.4 54455.5 1.0
  104.4 49505.0 1.0
  106.0 24752.5 1.0
  107.2 34653.5 1.0
  114.8 69307.0 1.0
  119.1 34653.5 1.0
  120.3 118812.0 1.0
  121.0 1.0505E8 999.0
  123.0 54455.5 1.0
  178.9 9901.0 1.0
//