MassBank of North America

Spectrum RIKENPlaSMA006172 for Eriodictyol

Rating: ★★★★★

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

SPLASH:
splash10-0f79-0900000000-242fdbfc4e60a44e8f04
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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    Flavonoids
    - Subclass
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      Flavans

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Flavanones
molecular formula Create New Query Add to Query	C15H12O6
total exact mass Create New Query Add to Query	288.06338810399996
SMILES Create New Query Add to Query	O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1
InChI Create New Query Add to Query	InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2
InChIKey Create New Query Add to Query	SBHXYTNGIZCORC-UHFFFAOYSA-N

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	10 eV
retention time Create New Query Add to Query	5.340183
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	1.6192137879284476
normalized entropy Create New Query Add to Query	0.5715114222956023
precursor m/z Create New Query Add to Query	287.05611164783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0015891317154394474 ppm
mass error Create New Query Add to Query	-4.5616997113029356E-7 Da