MassBank of North America

Spectrum PB006306 for Amentoflavone

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-000i-0002390000-dbb1987153fe31c83ecd
Submitter:
IPB Halle 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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    Flavonoids
    - Subclass
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      Biflavonoids and polyflavonoids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H
InChIKey Create New Query Add to Query	YUSWMAULDXZHPY-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C30H18O10
total exact mass Create New Query Add to Query	538.089996776
SMILES Create New Query Add to Query	O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(C3)C4=C(O)C=C(O)C=5C(=O)C=C(OC54)C=6C=CC(O)=CC6

External Identifier	Value
pubchem cid Create New Query Add to Query	5281600

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PB006306
date Create New Query Add to Query	2016.01.19 (Created 2009.08.13, modified 2013.06.04)
author Create New Query Add to Query	Heinz T, Institute of Plant Biochemistry, Halle, Germany
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	538.09
instrument Create New Query Add to Query	micrOTOF-Q
instrument type Create New Query Add to Query	LC-ESI-QTOF
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	30 eV
ionization Create New Query Add to Query	ESI
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	2.243124868049999
normalized entropy Create New Query Add to Query	0.5279810239278921
precursor type Create New Query Add to Query	[M+H]+
precursor m/z Create New Query Add to Query	539.097966776
mass accuracy Create New Query Add to Query	0.0 ppm
mass error Create New Query Add to Query	0.0 Da