MassBank of North America

Spectrum EMBL-MCF_spec309804 for ALPHA-D-GLUCOSE

Rating: ★★★★★

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

SPLASH:
splash10-0ab9-9100000000-7623848cb0b04bab392f
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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        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
author Create New Query Add to Query	Prasad Phapale
standard Create New Query Add to Query	774: ALPHA-D-GLUCOSE
retention time Create New Query Add to Query	4.3645613
curatr spec id Create New Query Add to Query	spec309804
scan number Create New Query Add to Query	2308
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
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.7718252763534585
normalized entropy Create New Query Add to Query	0.591449807446061
precursor m/z Create New Query Add to Query	179.055096877169
mass accuracy Create New Query Add to Query	5.669913052981059 ppm
mass error Create New Query Add to Query	-0.0010152268309866486 Da