MassBank of North America

Spectrum VF-NPL-LTQ003976 for Kaempferol 3-alpha-L-arabinopyranoside

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-05ow-0089400000-4a3b56ca531d06e77da1
Submitter:
Arpana Vaniya

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
InChI Create New Query Add to Query	InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15-,17+,20-/m0/s1
molecular formula Create New Query Add to Query	C20H18O10
total exact mass Create New Query Add to Query	418.089996776
SMILES Create New Query Add to Query	O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4
InChIKey Create New Query Add to Query	RNVUDWOQYYWXBJ-IEGSVRCHSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	MX_C6_10_p18_F09_POS_iTree_06.raw
ionization mode Create New Query Add to Query	positive
instrument type Create New Query Add to Query	Linear Ion Trap
instrument Create New Query Add to Query	Thermo Finnigan LTQ
author Create New Query Add to Query	Arpana Vaniya
source introduction Create New Query Add to Query	direct infusion
source voltage Create New Query Add to Query	3.50 kV
capillary temperature Create New Query Add to Query	275 C
ion source Create New Query Add to Query	ESI Ion Max
spectral entropy Create New Query Add to Query	2.112568767960599
normalized entropy Create New Query Add to Query	0.9614714807722331
precursor m/z Create New Query Add to Query	457.0990531921387
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	87544.11573746587 ppm
mass error Create New Query Add to Query	40.01633241613865 Da