Spectrum VF-NPL-QTOF007128 for Citropten

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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
NXJCRELRQHZBQA-UHFFFAOYSA-N
C11H10O4
206.0579088
O=C1OC2=CC(OC)=CC(OC)=C2C=C1
InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
NP_C2_9
4.2835 minutes
2.463640062884827
0.7174284341150298
207.065
[M+H]+
4.244077946584431 ppm
-8.788000000095053E-4 Da