Spectrum CCMSLIB00005720359 for NICOTINAMIDE MONONUCLEOTIDE

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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
1094-61-7
14180
InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1
C11H15N2O8P
334.05660207
O=P([O-])(O)OCC1OC([N+]=2C=CC=C(C2)C(=N)O)C(O)C1O
DAYLJWODMCOQEW-TURQNECASA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
334.057
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
1.7807984310864755
0.4625273146139973
335.064
[M+H]+
1.7073454622866397 ppm
-5.720699999756107E-4 Da