Spectrum VF-NPL-QTOF009883 for Umbelliferone

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
C9H6O3
ORHBXUUXSCNDEV-UHFFFAOYSA-N
162.03169405199998
O=C1OC=2C=C(O)C=CC2C=C1
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
NP_C2_304
1.6473 minutes
0.1559229299661644
0.14192716718579199
163.0382
[M+H]+
8.979809639634572 ppm
-0.0014640519999886692 Da