MassBank of North America

Spectrum CB000314 for Amorphigenin

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-03di-0100900010-c89bbffbfc56725bac46
Submitter:
Toshihiko Nogawa

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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    Isoflavonoids
    - Subclass
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      Rotenoids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Flavonoids
InChI Create New Query Add to Query	InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3
InChIKey Create New Query Add to Query	ZJMLELXRQUXRIU-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C23H22O7
total exact mass Create New Query Add to Query	410.136553044
SMILES Create New Query Add to Query	O=C1C2=CC=C3OC(C(=C)CO)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14

External Identifier	Value
cas Create New Query Add to Query	4208-09-7
chemspider Create New Query Add to Query	3546693 83246
pubchem cid Create New Query Add to Query	4342730

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	CB000314
date Create New Query Add to Query	2018.04.04
author Create New Query Add to Query	Nogawa T, Okano A, CSRS, RIKEN
license Create New Query Add to Query	BY-CC
comment Create New Query Add to Query	Origin: Plant, Pyrans
exact mass Create New Query Add to Query	410.4276
instrument Create New Query Add to Query	ABSciex API3200 LC/MS system
instrument type Create New Query Add to Query	LC-ESI-QQQ
ms level Create New Query Add to Query	MS1
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.6760267367788715
normalized entropy Create New Query Add to Query	0.8595542963790275
precursor type Create New Query Add to Query	[M+H]+
precursor m/z Create New Query Add to Query	411.144523044
mass accuracy Create New Query Add to Query	0.0 ppm
mass error Create New Query Add to Query	0.0 Da