MassBank of North America

Spectrum CCMSLIB00000855652 for NCGC00381328-01_C15H20O6_4-Hydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxo-1,3,4,5,6,7,7a,9a-octahydropentaleno[1,6a-c]pyran-9-carboxylic acid

Rating: ★★★★☆

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

SPLASH:
splash10-0zgj-0930000000-40c2dfb9f5d2e2b31dae
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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  Lipids and lipid-like molecules
  - Class
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    Prenol lipids
    - Subclass
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      Terpene lactones

Compound Metadata

Name	Value
cas number Create New Query Add to Query	n/a
pubmed id Create New Query Add to Query	n/a
InChI Create New Query Add to Query	InChI=1S/C15H20O6/c1-13(2)4-8-3-9(11(17)18)10-5-21-12(19)15(20,7-16)14(8,10)6-13/h3,8,10,16,20H,4-7H2,1-2H3,(H,17,18)
molecular formula Create New Query Add to Query	C15H20O6
total exact mass Create New Query Add to Query	296.12598835999995
SMILES Create New Query Add to Query	O=C(O)C1=CC2CC(C)(C)CC23C1COC(=O)C3(O)CO
InChIKey Create New Query Add to Query	JKCIUIFXYRQALX-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	isolated
instrument Create New Query Add to Query	Maxis II HD Q-TOF Bruker
exact mass Create New Query Add to Query	296.126
charge state Create New Query Add to Query	1
ionization mode Create New Query Add to Query	positive
source file Create New Query Add to Query	A11_GA11_01_7999.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
author Create New Query Add to Query	mwang87, Jadhav/Dorrestein, lfnothias
spectral entropy Create New Query Add to Query	4.147666289902726
normalized entropy Create New Query Add to Query	0.846835841781574
precursor m/z Create New Query Add to Query	297.133
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.225356994914974 ppm
mass error Create New Query Add to Query	-9.583599999700709E-4 Da