MassBank of North America

Spectrum CCMSLIB00005721920 for NCGC00179941-03!3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one [IIN-based: Match]

Rating: ★★★★☆

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

SPLASH:
splash10-0udi-0900000000-cba3f83c96e88271a897
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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  Phenylpropanoids and polyketides
  - Class
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    Linear 1,3-diarylpropanoids
    - Subclass
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      Chalcones and dihydrochalcones

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C19H22O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h6,8-11,21H,5,7H2,1-4H3
molecular formula Create New Query Add to Query	C19H22O6
total exact mass Create New Query Add to Query	346.14163842399995
SMILES Create New Query Add to Query	O=C(C=1C(O)=CC(OC)=CC1OC)CCC2=CC=C(OC)C(OC)=C2
InChIKey Create New Query Add to Query	MQEOTHTYNCMSAN-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	Commercial
instrument Create New Query Add to Query	Orbitrap
exact mass Create New Query Add to Query	346.142
charge state Create New Query Add to Query	1
source file Create New Query Add to Query	MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
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	Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.7132594502047743
normalized entropy Create New Query Add to Query	0.21641224344622567
precursor m/z Create New Query Add to Query	347.149
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.7526307146197646 ppm
mass error Create New Query Add to Query	-6.084239999495367E-4 Da