MassBank of North America

Spectrum KO008941 for 2'-Deoxycytidine

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-03dj-6900000000-dfa8435d3dd8b8981621
Submitter:
Yuji Kakazu

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Kingdom
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Organic compounds
- Superclass
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  Nucleosides, nucleotides, and analogues
  - Class
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    Pyrimidine nucleosides
    - Subclass
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      Pyrimidine 2'-deoxyribonucleosides

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
InChIKey Create New Query Add to Query	CKTSBUTUHBMZGZ-SHYZEUOFSA-N
molecular formula Create New Query Add to Query	C9H13N3O4
total exact mass Create New Query Add to Query	227.090605896
SMILES Create New Query Add to Query	N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2

External Identifier	Value
cas Create New Query Add to Query	951-77-9
chebi Create New Query Add to Query	15698
kegg Create New Query Add to Query	C00881
pubchem Create New Query Add to Query	4137

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO008941
precursor type Create New Query Add to Query	[M+H]+
date Create New Query Add to Query	2011.12.05 (Created 2008.05.12)
author Create New Query Add to Query	Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
exact mass Create New Query Add to Query	227.09061
instrument Create New Query Add to Query	LC/MSD Trap XCT, Agilent Technologies
instrument type Create New Query Add to Query	LC-ESI-IT
ms level Create New Query Add to Query	MS3
collision energy Create New Query Add to Query	0.60/0.55
whole Create New Query Add to Query	LC/MSD Trap Control and Data Analysis
ionization mode Create New Query Add to Query	positive
original precursor type Create New Query Add to Query	228/112
original precursor m/z Create New Query Add to Query	[M+H]+
spectral entropy Create New Query Add to Query	1.318662256012137
normalized entropy Create New Query Add to Query	0.9512137486780814
precursor m/z Create New Query Add to Query	112.0
mass accuracy Create New Query Add to Query	1036594.4276428572 ppm
mass error Create New Query Add to Query	-116.098575896 Da