MassBank of North America

Spectrum CCMSLIB00000852725 for NCGC00381119-01_C13H22O6_2-Furanacetic acid, tetrahydro-alpha-methyl-5-(2-oxopropyl)-, 2,3-dihydroxypropyl ester

Rating: ★★★★☆

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

SPLASH:
splash10-0a6r-2940000000-7720a3e5e29db4f1c3b0
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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    Glycerolipids
    - Subclass
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      Monoradylglycerols
      - Intermediate Parent 1
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        Monoacylglycerols

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/C13H22O6/c1-8(15)5-11-3-4-12(19-11)9(2)13(17)18-7-10(16)6-14/h9-12,14,16H,3-7H2,1-2H3
molecular formula Create New Query Add to Query	C13H22O6
total exact mass Create New Query Add to Query	274.141638424
SMILES Create New Query Add to Query	O=C(OCC(O)CO)C(C)C1OC(CC(=O)C)CC1
InChIKey Create New Query Add to Query	MPUKHERSKPLKHP-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	274.142
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	A6_RA6_01_7941.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	3.271580077106355
normalized entropy Create New Query Add to Query	0.6882335131091555
precursor m/z Create New Query Add to Query	292.175
precursor type Create New Query Add to Query	[M+NH4]+
mass accuracy Create New Query Add to Query	17.86061093529614 ppm
mass error Create New Query Add to Query	-0.00521842400002015 Da