MassBank of North America

Spectrum RIKENPlaSMA006616 for Hesperetin

Rating: ★★★★★

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

SPLASH:
splash10-0540-1900000000-1010f80c82387c75660c
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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      O-methylated flavonoids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	4'-O-methylated flavonoids
molecular formula Create New Query Add to Query	C16H14O6
total exact mass Create New Query Add to Query	302.079038168
SMILES Create New Query Add to Query	O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C(O)=C3)C1
InChI Create New Query Add to Query	InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3
InChIKey Create New Query Add to Query	AIONOLUJZLIMTK-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	50 eV
retention time Create New Query Add to Query	6.167617
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	3.2406873511912306
normalized entropy Create New Query Add to Query	0.8513198529945748
precursor m/z Create New Query Add to Query	301.07176174783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0013955809350733063 ppm
mass error Create New Query Add to Query	-4.2017001078420435E-7 Da