MassBank of North America

Spectrum RIKENPlaSMA002097 for Biochanin A

Rating: ★★★★★

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

SPLASH:
splash10-0udi-0690000000-261178b716a96796e4f1
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
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	30 eV
retention time Create New Query Add to Query	7.6348
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	positive
precursor type Create New Query Add to Query	[M+H]+
spectral entropy Create New Query Add to Query	3.8388036186644094
normalized entropy Create New Query Add to Query	0.7671552378776165
precursor m/z Create New Query Add to Query	285.0757499
mass accuracy Create New Query Add to Query	2.432981410094835 ppm
mass error Create New Query Add to Query	-6.935839999755444E-4 Da