Spectrum VF-NPL-QEHF025354 for Metameconine

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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
InChI=1S/C10H10O4/c1-12-8-3-6-5-14-10(11)7(6)4-9(8)13-2/h3-4H,5H2,1-2H3
C10H10O4
194.0579088
O=C1OCC2=CC(OC)=C(OC)C=C12
UKFAWRZYFYOXEG-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_UC_2043_p1_C07_8.raw
15
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.803230986075367
0.6276866905179638
212.09173583984378
[M+NH4]+
22.409926239717826 ppm
-0.004752960156224617 Da