Spectrum EMBL-MCF_spec391976 for NAD

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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
663.10912254
5893
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
[C21H28N7O14P2]+
664.1163982560907
O=P(O)(OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O)OP(=O)(O)OCC4OC([N+]=5C=CC=C(C5)C(=N)O)C(O)C4O

Mass Spectral Metadata

NameValue
HILIC_BA1
Acetyl_CoA_NAD_mix.mzML
231: NAD
5.0538311
spec391976
2720
33.33 eV
Xbridge Amide (100x 2.1mm; 2.6uM)
7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
33.33
Thermo Q-Exactive Plus
LC-ESI-QFT
MS2
Prasad Phapale
negative
2.1876570045614794
0.7302578484312117
662.100463867188
1523.421963808009 ppm
-1.0086583889027452 Da