MassBank of North America

Spectrum EMBL-MCF_spec393600 for Glucose

Rating: ★★★★★

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

SPLASH:
splash10-0ab9-9100000000-d04e9d74e3e4f2189e67
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	5793
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-GASJEMHNSA-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	Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet.mzML
standard Create New Query Add to Query	33: Glucose
retention time Create New Query Add to Query	6.6433137
curatr spec id Create New Query Add to Query	spec393600
scan number Create New Query Add to Query	4670
collision energy Create New Query Add to Query	30.0 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	30.0
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	1.7270176797759877
normalized entropy Create New Query Add to Query	0.695003041632702
precursor m/z Create New Query Add to Query	179.054930845641
mass accuracy Create New Query Add to Query	6.597184190451133 ppm
mass error Create New Query Add to Query	-0.0011812583589971837 Da