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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00785

Adenosine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00785
RECORD_TITLE: Adenosine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Formula(Parent): C10H13N5O4
COMMENT: Bottle Name:Adenosine
COMMENT: PRIME Parent Name:Adenosine
COMMENT: PRIME in-house No.:0040 R0018, Purines

CH$NAME: Ado
CH$NAME: Ade-Rib
CH$NAME: 9-beta-D-Ribofuranosyladenine
CH$NAME: Adenine riboside
CH$NAME: Adenyldeoxyriboside
CH$NAME: Sandesin
CH$NAME: Boniton
CH$NAME: Myocol
CH$NAME: Nucleocardyl
CH$NAME: Adenocard
CH$NAME: Adenosine
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C10H13N5O4
CH$EXACT_MASS: 267.2462
CH$SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS 58-61-7
CH$LINK: CHEMSPIDER 54923
CH$LINK: INCHIKEY OIRDTQYFTABQOQ-KQYNXXCUSA-N
CH$LINK: COMPTOX DTXSID1022558
CH$LINK: PUBCHEM CID:60961

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0950000000-38d3589b641ecfc488f6
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  135.2 1.02 1
  135.3 3.39 3
  135.4 7.34 7
  135.5 12.35 12
  135.6 19.49 19
  135.7 31.92 31
  135.8 51.39 51
  135.9 74.2 74
  136.0 92.46 92
  136.1 100.0 99
  136.2 95.62 95
  136.3 80.55 80
  136.4 56.73 56
  136.5 29.47 29
  136.6 7.65 7
  136.7 0.0 0
  267.3 1.0 0
  267.4 2.55 2
  267.5 4.82 4
  267.6 8.28 8
  267.7 14.91 14
  267.8 26.62 26
  267.9 41.99 41
  268.0 55.87 55
  268.1 63.59 63
  268.2 64.23 64
  268.3 58.56 58
  268.4 46.45 46
  268.5 29.11 29
  268.6 11.84 11
  268.7 1.1 1
//

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