Spectrum NGA03269 for angelicin

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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.

Compound Metadata

NameValue
Benzopyranoids
InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
XDROKJSWHURZGO-UHFFFAOYSA-N
C11H6O3
186.03169405199998
O=C1OC=2C(C=C1)=CC=C3OC=CC32

Mass Spectral Metadata

NameValue
NGA03269
2018.04.04
Nogawa T, Okano A, CSRS, RIKEN
BY-CC
Origin: Plant, Coumarins
186.1687
Agilent 6410 Triple Quadrupole LC/MS system
LC-ESI-QQQ
MS2
positive
2.338435967595497
0.8635127837156507
[M+H]+
187.03966405199998
0.0 ppm
0.0 Da