MassBank of North America

Spectrum RIKENPlaSMA006483 for Hesperetin-7-O-neohesperidoside

Rating: ★★★★★

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

SPLASH:
splash10-0udi-0009000000-7c1289eadf8d0712df5e
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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      Flavonoid glycosides
      - Intermediate Parent 1
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        Flavonoid O-glycosides

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Flavonoid-7-O-glycosides
molecular formula Create New Query Add to Query	C28H34O15
total exact mass Create New Query Add to Query	610.1897703879999
SMILES Create New Query Add to Query	O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(OC)C(O)=C5)C1
InChI Create New Query Add to Query	InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3
InChIKey Create New Query Add to Query	ARGKVCXINMKCAZ-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	30 eV
retention time Create New Query Add to Query	4.609183
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	1.6805520048750224
normalized entropy Create New Query Add to Query	0.5158079219762953
precursor m/z Create New Query Add to Query	609.18249394783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	7.225582817836288E-4 ppm
mass error Create New Query Add to Query	-4.401698561196099E-7 Da