MassBank of North America

Spectrum HMDB0036583_c_ms_1393 for Methyl jasmonate

Rating: ★★★☆☆

Originally submitted to the Human Metabolome Database as HMDB

SPLASH:
splash10-0036-6900000000-e2a3f1c368618b3e5f44
Submitter:
David Wishart

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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    Fatty Acyls
    - Subclass
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      Lineolic acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1
InChIKey Create New Query Add to Query	GEWDNTWNSAZUDX-WQMVXFAESA-N
molecular formula Create New Query Add to Query	C13H20O3
total exact mass Create New Query Add to Query	224.1412445
SMILES Create New Query Add to Query	O=C(OC)CC1CCC(=O)C1CC=CCC

External Identifier	Value
cas number Create New Query Add to Query	1211-29-6

Mass Spectral Metadata

Name	Value
column Create New Query Add to Query	5%-phenyl-95%-dimethylpolysiloxane capillary column
retention index Create New Query Add to Query	1737.23
retention index type Create New Query Add to Query	based on 9 n-alkanes (C10–C36)
instrument type Create New Query Add to Query	GC-MS
chromatography type Create New Query Add to Query	GC
spectral entropy Create New Query Add to Query	3.977918131182406
normalized entropy Create New Query Add to Query	0.8049789505170168