MassBank of North America

Spectrum CCMSLIB00005720867 for MYO-INOSITOL

Rating: ★★★★☆

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

SPLASH:
splash10-0ab9-9400000000-ce9a98adcfe0b87a00a3
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	892
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
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-UHFFFAOYSA-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	qTof
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	IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	PSU-MSMLS
author Create New Query Add to Query	Andrew D. Patterson, mpanitchpakdi, Philip Smith
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.609231416547793
normalized entropy Create New Query Add to Query	0.8106033157258031
precursor m/z Create New Query Add to Query	179.056
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.6260834598205454 ppm
mass error Create New Query Add to Query	-1.1210399998162757E-4 Da