MassBank of North America

Spectrum CCMSLIB00005463596 for MYOINOSITOL

Rating: ★★★★☆

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

SPLASH:
splash10-0udi-0190000000-b3a11310ae7f775bb430
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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      Alcohols and polyols
      - Intermediate Parent 1
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        Secondary alcohols

Compound Metadata

Name	Value
cas number Create New Query Add to Query	87-89-8
pubmed id Create New Query Add to Query	na
InChI Create New Query Add to Query	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
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	OC1C(O)C(O)C(O)C(O)C1O
InChIKey Create New Query Add to Query	CDAISMWEOUEBRE-GPIVLXJGSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	ESI
compound source Create New Query Add to Query	Commercial
instrument Create New Query Add to Query	Orbitrap
exact mass Create New Query Add to Query	180.063
charge state Create New Query Add to Query	1
source file Create New Query Add to Query	MSV000084072/peak/positive/GNPS00001_F10_p.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-MSMLS
author Create New Query Add to Query	mpanitchpakdi, Dorrestein, Fernando Vargas
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.4567135791130557
normalized entropy Create New Query Add to Query	0.4166195992729646
precursor m/z Create New Query Add to Query	203.053
precursor type Create New Query Add to Query	[M+Na]+
mass accuracy Create New Query Add to Query	0.7786341496022002 ppm
mass error Create New Query Add to Query	-1.5810399997917557E-4 Da