MassBank of North America

Spectrum RIKENPlaSMA002391 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-0090100000-6acd04d677f62720bfb7
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Phenylpropanoids and polyketides
  - Class
    Create New Query
    Add to Query
    Flavonoids
    - Subclass
      Create New Query
      Add to Query
      Flavonoid glycosides
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Flavonoid O-glycosides

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Flavonoid-7-O-glycosides
InChIKey Create New Query Add to Query	DGGOLFCPSUVVHX-RTHJTPBESA-N
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/t14-,15+,16+,18-,19+,21+/m0/s1

Mass Spectral Metadata

Name	Value
retention time Create New Query Add to Query	3.473967
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)
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
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.9892592168134955
normalized entropy Create New Query Add to Query	0.5083786716944532
precursor m/z Create New Query Add to Query	451.123488
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.537326294091765 ppm
mass error Create New Query Add to Query	-6.935239999847909E-4 Da