MassBank of North America

Spectrum CCMSLIB00000853531 for NCGC00380733-01_C15H20O6_6-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxy-5-methyl-2-benzofuran-1(3H)-one

Rating: ★★★★☆

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

SPLASH:
splash10-0f89-1900000000-43a33075b74c352d4ce7
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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  Organoheterocyclic compounds
  - Class
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    Isocoumarans
    - Subclass
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      Isobenzofuranones

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/c1-8-11(20-7-12(16)15(2,3)18)5-9-10(13(8)19-4)6-21-14(9)17/h5,12,16,18H,6-7H2,1-4H3
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=C1OCC2=C(OC)C(=C(OCC(O)C(O)(C)C)C=C12)C
InChIKey Create New Query Add to Query	WVJWALIKYTWYOP-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
precursor m/z Create New Query Add to Query	279.122
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	G2_RG2_01_7977.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	3.245510321665519
normalized entropy Create New Query Add to Query	0.6606428493662142
precursor type Create New Query Add to Query	[M-H2O+H]+
mass accuracy Create New Query Add to Query	12.115275757709037 ppm
mass error Create New Query Add to Query	0.0033816400000432623 Da