MassBank of North America

Rating: ★★★☆☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-00di-8942000000-f5d7abd38d6ff547a0a9
Submitter:
RIKEN Plant Science Center 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
compound class Create New Query Add to Query	Natural Product
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-
InChIKey Create New Query Add to Query	CDAISMWEOUEBRE-GPIVLXJGSA-N
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

External Identifier	Value
cas Create New Query Add to Query	87-89-8
chebi Create New Query Add to Query	17268
kegg Create New Query Add to Query	C00137
pubchem Create New Query Add to Query	3437

Mass Spectral Metadata

Name	Value
license Create New Query Add to Query	CC BY-SA
accession Create New Query Add to Query	PR010016
date Create New Query Add to Query	2016.01.19 (Created 2006.12.21, modified 2011.05.06)
author Create New Query Add to Query	Kusano M, Fukushima A, Plant Science Center, RIKEN.
exact mass Create New Query Add to Query	180.06339
instrument Create New Query Add to Query	Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
instrument type Create New Query Add to Query	GC-EI-TOF
ms level Create New Query Add to Query	MS1
retention index Create New Query Add to Query	2083.6
retention time Create New Query Add to Query	499.327 sec
derivatization formula Create New Query Add to Query	C24H60O6Si6
derivatization mass Create New Query Add to Query	612.30055
derivatization type Create New Query Add to Query	6 TMS
whole Create New Query Add to Query	ChromaTOF ver. 2.32 (Leco)
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.232108510577841
normalized entropy Create New Query Add to Query	0.6408558540375752

Spectrum PR010016 for Myo-Inositol

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

Compound Metadata

Mass Spectral Metadata