Spectrum VF-NPL-QTOF004115 for 4-methylumbelliferone

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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
HSHNITRMYYLLCV-UHFFFAOYSA-N
C10H8O3
176.04734411599998
O=C1OC=2C=C(O)C=CC2C(=C1)C
InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
120_126
2.303 minutes
2.909916188704056
0.7557934109880892
177.0542
[M+H]+
6.2925138176227104 ppm
-0.001114115999968135 Da