MassBank of North America

Spectrum EMBL-MCF_spec134668 for D-(+)-GALACTOSAMINE

Rating: ★★★★★

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

SPLASH:
splash10-0231-9800000000-ee840ced77beb334103a
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organic oxygen compounds
  - Class
    Create New Query
    Add to Query
    Organooxygen compounds
    - Subclass
      Create New Query
      Add to Query
      Carbohydrates and carbohydrate conjugates
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Monosaccharides

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	179.07937252
pubchem Create New Query Add to Query	24154
InChI Create New Query Add to Query	InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1
InChIKey Create New Query Add to Query	MSWZFWKMSRAUBD-GASJEMHNSA-N
molecular formula Create New Query Add to Query	C6H13NO5
total exact mass Create New Query Add to Query	179.07937251599998
SMILES Create New Query Add to Query	OCC1OC(O)C(N)C(O)C1O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_4_G.mzML
standard Create New Query Add to Query	596: D-(+)-GALACTOSAMINE
retention time Create New Query Add to Query	2.4716101
curatr spec id Create New Query Add to Query	spec134668
scan number Create New Query Add to Query	824
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	positive
spectral entropy Create New Query Add to Query	2.6250520754578757
normalized entropy Create New Query Add to Query	0.6288472788303382
precursor m/z Create New Query Add to Query	180.086216472409
mass accuracy Create New Query Add to Query	6.252802757641502 ppm
mass error Create New Query Add to Query	-0.0011260435909719035 Da