Spectrum MoNA024281 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
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
DAYLJWODMCOQEW-TURQNECASA-N
C11H15N2O8P
334.05660207000005
O=P([O-])(O)OCC1OC([N+]=2C=CC=C(C2)C(=N)O)C(O)C1O

Mass Spectral Metadata

NameValue
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
MS2
HCD (NCE 40%)
C11H15N2O8P
334.0
334.0566
IROA_DB_for_mona_filtered_exported_addedInfo.msp
negative
1.435669064974423
0.377146402874568
333.0493
[M-H]-
0.07827669971601665 ppm
-2.6070000046729547E-5 Da