MassBank of North America

Spectrum CCMSLIB00005719427 for Volemitol

Rating: ★★★★☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-0nti-9540000000-151b65e2c07f5aeee40b
Submitter:
GNPS Team

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

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6-/m1/s1
molecular formula Create New Query Add to Query	C7H16O7
total exact mass Create New Query Add to Query	212.08960285199998
SMILES Create New Query Add to Query	OCC(O)C(O)C(O)C(O)C(O)CO
InChIKey Create New Query Add to Query	OXQKEKGBFMQTML-KVTDHHQDSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	Isolated
instrument Create New Query Add to Query	Orbitrap
exact mass Create New Query Add to Query	212.09
charge state Create New Query Add to Query	1
source file Create New Query Add to Query	NEG_014_Volemitol_mH_@16.4705_merged.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	LDB_NEGATIVE
author Create New Query Add to Query	Damien OLIVIER, mpanitchpakdi, Jean-Luc WOLFENDER Pierre-Marie ALLARD
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.230881046001568
normalized entropy Create New Query Add to Query	0.8046202554699114
precursor m/z Create New Query Add to Query	211.082
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	1.5484598402544945 ppm
mass error Create New Query Add to Query	-3.268520000005992E-4 Da