MassBank of North America

Spectrum EMBL-MCF_spec57278 for N-ACETYL-D-GALACTOSAMINE

Rating: ★★★★★

Originally submitted to the EMBL - Metabolomics Core Facility Spectral Library as EMBL-MCF

SPLASH:
splash10-05fr-6690000000-ef6bcbfaf011c5485da0
Submitter:
Prasad Phapale

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.

Kingdom
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Organic compounds
- Superclass
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  Organic oxygen compounds
  - Class
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    Organooxygen compounds
    - Subclass
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      Carbohydrates and carbohydrate conjugates
      - Intermediate Parent 1
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        Aminosaccharides

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	221.0899372
pubchem Create New Query Add to Query	84265
InChI Create New Query Add to Query	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
InChIKey Create New Query Add to Query	OVRNDRQMDRJTHS-CBQIKETKSA-N
molecular formula Create New Query Add to Query	C8H15NO6
total exact mass Create New Query Add to Query	221.08993719999998
SMILES Create New Query Add to Query	OC(=NC1C(O)OC(CO)C(O)C1O)C

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_4_A.mzML
standard Create New Query Add to Query	521: N-ACETYL-D-GALACTOSAMINE
retention time Create New Query Add to Query	1.1762365
curatr spec id Create New Query Add to Query	spec57278
scan number Create New Query Add to Query	528
collision energy Create New Query Add to Query	35.0 eV
column Create New Query Add to Query	Luna Amino (150x 2 mm; 3uM)
method id Create New Query Add to Query	HILIC_BA2
mobile phase Create New Query Add to Query	7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
normalized collion energy Create New Query Add to Query	35.0
instrument Create New Query Add to Query	Thermo Q-Exactive Plus
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
author Create New Query Add to Query	Prasad Phapale
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.662185097836513
normalized entropy Create New Query Add to Query	0.69934886662283
precursor m/z Create New Query Add to Query	220.082092298306
mass accuracy Create New Query Add to Query	2.5849522241457703 ppm
mass error Create New Query Add to Query	-5.689016939811609E-4 Da