Spectrum EMBL-MCF_spec186636 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
334.05660244
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
DAYLJWODMCOQEW-TURQNECASA-N
C11H15N2O8P
334.05660207
O=P([O-])(O)OCC1OC([N+]=2C=CC=C(C2)C(=N)O)C(O)C1O

Mass Spectral Metadata

NameValue
IROA_retest_pos_Mix_10.mzML
313: NICOTINAMIDE MONONUCLEOTIDE
6.4856088
spec186636
2284
35.0 eV
Luna Amino (150x 2 mm; 3uM)
HILIC_BA2
7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
35.0
Thermo Q-Exactive Plus
LC-ESI-QFT
MS2
Prasad Phapale
positive
0.979962117118928
0.34588363039260195
335.063473230519
3.279496479943012 ppm
-0.0010988394810169666 Da