MassBank of North America

Spectrum RIKENPlaSMA002013 for Naringenin

Rating: ★★★★★

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

SPLASH:
splash10-00di-0090000000-26fe70fb65c0f5f31436
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
InChIKey Create New Query Add to Query	FTVWIRXFELQLPI-ZDUSSCGKSA-N
molecular formula Create New Query Add to Query	C15H12O5
total exact mass Create New Query Add to Query	272.068473484
SMILES Create New Query Add to Query	O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1
InChI Create New Query Add to Query	InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1

Mass Spectral Metadata

Name	Value
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	10 eV
retention time Create New Query Add to Query	5.946617
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
spectral entropy Create New Query Add to Query	0.20678235239119166
normalized entropy Create New Query Add to Query	0.18822140852063646
precursor m/z Create New Query Add to Query	273.0757499
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.5398959820838503 ppm
mass error Create New Query Add to Query	-6.935839999755444E-4 Da