MassBank of North America

Spectrum RIKENPlaSMA002867 for Kaempferol-3-O-glucoside-6''-p-coumaroyl

Rating: ★★★★★

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

SPLASH:
splash10-0002-0737090000-754be7256842eec15d6f
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 3-O-p-coumaroyl glycosides
InChIKey Create New Query Add to Query	DVGGLGXQSFURLP-VWMSDXGPSA-N
molecular formula Create New Query Add to Query	C30H26O13
total exact mass Create New Query Add to Query	594.137340892
SMILES Create New Query Add to Query	O=C(OCC1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5
InChI Create New Query Add to Query	InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/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	5.209317
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	2.0203699160438515
normalized entropy Create New Query Add to Query	0.6063163019780027
precursor m/z Create New Query Add to Query	595.1446173
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.1654175805107874 ppm
mass error Create New Query Add to Query	-6.935919999477846E-4 Da