Spectrum FiehnHILIC002132 for N-Acetylglucosamine

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  • Originally submitted to the Fiehn Lab HILIC Library

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
C8H15NO6
221.08993719999998
OC(=NC1C(O)OC(CO)C(O)C1O)C
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
OVRNDRQMDRJTHS-PVFLNQBWSA-N

Mass Spectral Metadata

NameValue
M + 0
15 eV
775
positive
6.912667
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
2.1488707250704406
0.7935121454527776
222.0958
[M+H]+
9.487797607984133 ppm
-0.0021071999999833224 Da