MassBank of North America

Spectrum CCMSLIB00000578276 for D-(+)-GALACTURONIC ACID

Rating: ★★★☆☆

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

SPLASH:
splash10-000i-9410000000-180d0e747dbcb5b21b01
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
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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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        Sugar acids and derivatives

Compound Metadata

Name	Value
cas number Create New Query Add to Query	91510-62-2
pubmed id Create New Query Add to Query	441476
molecular formula Create New Query Add to Query	C6H10O7
total exact mass Create New Query Add to Query	194.04265266
SMILES Create New Query Add to Query	O=CC(O)C(O)C(O)C(O)C(=O)O
InChI Create New Query Add to Query	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1
InChIKey Create New Query Add to Query	IAJILQKETJEXLJ-RSJOWCBRSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	Commercial standard
instrument Create New Query Add to Query	Q-Exactive Plus
exact mass Create New Query Add to Query	212.053
charge state Create New Query Add to Query	0
source file Create New Query Add to Query	IROA_PLATE_neg_4_C.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-EMBL-MCF
author Create New Query Add to Query	Alexandrov Theodore, pphapale, Prasad
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	3.2444409536174437
normalized entropy Create New Query Add to Query	0.7538085236536497
precursor m/z Create New Query Add to Query	211.045
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	85335.46561159939 ppm
mass error Create New Query Add to Query	18.00962333999999 Da