MassBank of North America

Spectrum EMBL-MCF_spec309811 for ALPHA-D-GLUCOSE

Rating: ★★★★★

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

SPLASH:
splash10-022i-9400000000-2b055b6f162ad622cfd6
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	180.0633881
pubchem Create New Query Add to Query	79025
InChI Create New Query Add to Query	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChIKey Create New Query Add to Query	WQZGKKKJIJFFOK-DVKNGEFBSA-N
molecular formula Create New Query Add to Query	C6H12O6
total exact mass Create New Query Add to Query	180.06338810399998
SMILES Create New Query Add to Query	OCC1OC(O)C(O)C(O)C1O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_retest_neg_Mix_93.mzML
standard Create New Query Add to Query	774: ALPHA-D-GLUCOSE
retention time Create New Query Add to Query	4.395455
curatr spec id Create New Query Add to Query	spec309811
scan number Create New Query Add to Query	2325
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	2.6219403857510515
normalized entropy Create New Query Add to Query	0.7708874527210522
precursor m/z Create New Query Add to Query	161.04430039331
precursor type Create New Query Add to Query	[M-H20-H]-