Spectrum PS038605 for beta-Nicotinamide adenine dinucleotide hydrate

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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.

Compound Metadata

NameValue
Vitamin
664.116
[C21H28N7O14P2]+
664.1163982560907
O=C(N)C1=CC=C[N+](=C1)C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC=5C(=NC=NC54)N)C(O)C3O)C(O)C2O
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
BAWFJGJZGIEFAR-NNYOXOHSSA-O

Mass Spectral Metadata

NameValue
Q
Q
LOW-ENERGY CID
50
PS038605
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Flow-injection QqQ/MS
ESI
Q
CENTROID
[M+H]+
MS2
positive
1.7189929151599779
0.746549137484763
664.51