MassBank of North America

Spectrum CCMSLIB00000578174 for GALACTITOL

Rating: ★★★★☆

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

SPLASH:
splash10-0ul0-5900000000-9efcd23326eef583c3bf
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

Compound Metadata

Name	Value
cas number Create New Query Add to Query	608-66-2
pubmed id Create New Query Add to Query	11850
molecular formula Create New Query Add to Query	C6H14O6
total exact mass Create New Query Add to Query	182.07903816799998
SMILES Create New Query Add to Query	OCC(O)C(O)C(O)C(O)CO
InChI Create New Query Add to Query	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2
InChIKey Create New Query Add to Query	FBPFZTCFMRRESA-UHFFFAOYSA-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	182.079
charge state Create New Query Add to Query	0
source file Create New Query Add to Query	IROA_PLATE_neg_2_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	2.3956409914467356
normalized entropy Create New Query Add to Query	0.6222205586047408
precursor m/z Create New Query Add to Query	181.071
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	4.209221796943132 ppm
mass error Create New Query Add to Query	-7.621679999942899E-4 Da