MassBank of North America

Spectrum PB005711 for Biochanin A

Rating: ★★★★☆

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

SPLASH:
splash10-03dl-0290000000-a8f84ce50fd8ea5a877e
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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    Isoflavonoids
    - Subclass
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      O-methylated isoflavonoids
      - Intermediate Parent 1
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        4'-O-methylated isoflavonoids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product; Phytoestrogens
InChI Create New Query Add to Query	InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
InChIKey Create New Query Add to Query	WUADCCWRTIWANL-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C16H12O5
total exact mass Create New Query Add to Query	284.068473484
SMILES Create New Query Add to Query	O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3

External Identifier	Value
pubchem cid Create New Query Add to Query	5280373

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PB005711
date Create New Query Add to Query	2016.01.19 (Created 2009.02.18, 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	284.06847
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	3.237671939209858
normalized entropy Create New Query Add to Query	0.6811003492196943
precursor type Create New Query Add to Query	[M+H]+
precursor m/z Create New Query Add to Query	285.076443484
mass accuracy Create New Query Add to Query	0.0 ppm
mass error Create New Query Add to Query	0.0 Da