Spectrum EMBL-MCF_spec127081 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
221.0899372
84265
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-CBQIKETKSA-N
C8H15NO6
221.08993719999998
OC(=NC1C(O)OC(CO)C(O)C1O)C

Mass Spectral Metadata

NameValue
IROA_PLATE_pos_4_A.mzML
521: N-ACETYL-D-GALACTOSAMINE
1.8905497
spec127081
633
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
2.7242225550423127
0.6456256855984609
222.096840111983
4.804606929315851 ppm
-0.001067088016981188 Da