MassBank of North America

Spectrum RIKENPlaSMA006073 for isookanin-7-O-glucoside

Rating: ★★★★★

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

SPLASH:
splash10-000i-0900000000-1645618d64a13b4a8f40
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	C21H22O11
total exact mass Create New Query Add to Query	450.116211524
SMILES Create New Query Add to Query	O=C1C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2OC(C4=CC=C(O)C(O)=C4)C1
InChI Create New Query Add to Query	InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2
InChIKey Create New Query Add to Query	DGGOLFCPSUVVHX-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	3.482733
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	1.5192110026592294
normalized entropy Create New Query Add to Query	0.5256109351708544
precursor m/z Create New Query Add to Query	449.10893504783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0010602549845623616 ppm
mass error Create New Query Add to Query	-4.761699869959557E-7 Da