MassBank of North America

Spectrum RIKENPlaSMA005637 for Biochanin A

Rating: ★★★★★

Originally submitted to the RIKEN Plant Specialized Metabolome Annotation (PlaSMA) Authentic Standard Library as RIKEN PlaSMA Authentic Standard Library

SPLASH:
splash10-0159-0090000000-8d7be195535182413fb3
Submitter:
Ryo Nakabayashi

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	4'-O-methylisoflavones
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
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

Mass Spectral Metadata

Name	Value
precursor type Create New Query Add to Query	[M-H]-
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QTOF
collision energy Create New Query Add to Query	10 eV
retention time Create New Query Add to Query	7.614033
instrument Create New Query Add to Query	Waters Xevo G2 Q-Tof
column Create New Query Add to Query	Waters Acquity UPLC BEH C18 (1.7um x 2.1mm x 150 mm)
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.0557182696411416
normalized entropy Create New Query Add to Query	0.6556281492077206
precursor m/z Create New Query Add to Query	283.06119704783
mass accuracy Create New Query Add to Query	0.001540903580770023 ppm
mass error Create New Query Add to Query	-4.361700121080503E-7 Da