Spectrum CCMSLIB00000578016 for N-ACETYL-D-GALACTOSAMINE

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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
1811-31-0
84265
C8H15NO6
221.08993719999998
O=C(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)
OVRNDRQMDRJTHS-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial standard
Q-Exactive Plus
221.09
0
IROA_PLATE_pos_4_A.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
positive
2.8485359258629646
0.6597669410906204
222.1
[M+H]+
9.422782530454725 ppm
0.0020928000000139946 Da