MassBank of North America

Spectrum RIKENPlaSMA002870 for Hesperetin

Rating: ★★★★★

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

SPLASH:
splash10-0udi-0009000000-ef47a6f1a830469b9b8d
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
InChIKey Create New Query Add to Query	AIONOLUJZLIMTK-AWEZNQCLSA-N
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/t14-/m0/s1

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	6.156734
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	0.48312377084055247
normalized entropy Create New Query Add to Query	0.24827650499438322
precursor m/z Create New Query Add to Query	303.0863146
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.288351425389842 ppm
mass error Create New Query Add to Query	-6.93568000031064E-4 Da