Spectrum VF-NPL-QTOF009631 for Scopoletin

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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
RODXRVNMMDRFIK-UHFFFAOYSA-N
C10H8O4
192.042258736
O=C1OC=2C=C(O)C(OC)=CC2C=C1
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
40 V
SCO
1.864 minutes
2.2562879935428777
0.7009552764078009
191.0353
[M-H]-
1.6607611262886048 ppm
3.1726399998888155E-4 Da