Dataset

beta-Nicotinamide adenine dinucleotide

This MassBank record with Accession MSBNK-RIKEN-PR100631 contains the MS2 mass spectrum of beta-Nicotinamide adenine dinucleotide with the InChIkey BAWFJGJZGIEFAR-NNYOXOHSSA-O.

Chemical Info

molecular Image
InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
SMILES C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
InChI Key BAWFJGJZGIEFAR-NNYOXOHSSA-O
Molecular Formula [C21H28N7O14P2]+
Exact Mass 664.117 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR100631
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:03:53.825639
MetadataModified 2025-02-09T18:33:05.604056
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
15846 ChEBI
C00003 KEGG Ligand
J1.070.504E Nikkaji
J136.554A Nikkaji
90094 Brenda
CHEMBL3039307 ChEMBL
SCHEMBL14478781 SureChEMBL
16463 Brenda
7 Brenda
MTBLC15846 Metabolights
2473 Brenda
30278 Brenda
ZINC000008214766 ZINC
117642191 PubChem: Thomson Pharma
5893 PubChem
LSM-4965 LINCS
60023128 NMRShiftDB
PD062453 ProbesDrugs
The data in this table is sourced from UniChem at EBI.