MassBank of North America

Spectrum CCMSLIB00000847641 for NCGC00380846-01![5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate

Rating: ★★★★☆

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

SPLASH:
splash10-01b9-1900000000-99c7f535d338e5094a70
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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      Monoterpenoids

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/C15H24O5/c1-8(2)5-12(18)20-15-13(9(3)4)11(17)6-10(7-16)14(15)19/h6,8-9,11,13,15-17H,5,7H2,1-4H3
molecular formula Create New Query Add to Query	C15H24O5
total exact mass Create New Query Add to Query	284.162373868
SMILES Create New Query Add to Query	O=C(OC1C(=O)C(=CC(O)C1C(C)C)CO)CC(C)C
InChIKey Create New Query Add to Query	LBZXZXIGWNHGTB-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	284.162
charge state Create New Query Add to Query	1
ionization mode Create New Query Add to Query	positive
normalized entropy Create New Query Add to Query	0.770182481758647
precursor m/z Create New Query Add to Query	302.196
precursor type Create New Query Add to Query	[M+NH4]+
mass accuracy Create New Query Add to Query	16.392897324824855 ppm
mass error Create New Query Add to Query	-0.004953867999972772 Da
source file Create New Query Add to Query	C5_GC5_01_2617.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	3.2383805966348