MassBank of North America

Spectrum CCMSLIB00000479576 for Adenosine 5_-diphosphate

Rating: ★★★★☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-000i-0900000000-4eb2417b1a7b08c09ed4
Submitter:
GNPS Team

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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    Purine nucleotides
    - Subclass
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      Purine ribonucleotides

Compound Metadata

Name	Value
pubmed id Create New Query Add to Query	6022
cas number Create New Query Add to Query	58-64-0
InChI Create New Query Add to Query	InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey Create New Query Add to Query	XTWYTFMLZFPYCI-KQYNXXCUSA-N
molecular formula Create New Query Add to Query	C10H15N5O10P2
total exact mass Create New Query Add to Query	427.02941494000004
SMILES Create New Query Add to Query	O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	DI-ESI
compound source Create New Query Add to Query	Commercial
instrument Create New Query Add to Query	Orbitrap
exact mass Create New Query Add to Query	427.029
charge state Create New Query Add to Query	1
source file Create New Query Add to Query	Adenosine_diphosphate.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-EMBL-MCF
author Create New Query Add to Query	Alexandrov Theodore, pphapale, Prasad
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.8182160567865727
normalized entropy Create New Query Add to Query	0.23013669622090502
precursor m/z Create New Query Add to Query	428.037
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	0.899314779003676 ppm
mass error Create New Query Add to Query	-3.849400000603964E-4 Da