Spectrum VF-NPL-QEHF002999 for EUGENOL

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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/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
C10H12O2
164.083729624
OC1=CC=C(C=C1OC)CC=C
RRAFCDWBNXTKKO-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
NP_C1_23_p9_B10_POS_QEHF_70.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.941658217973092
0.5606336425214552
165.09100341796878
[M+H]+
4.21710460780999 ppm
-6.96206031221891E-4 Da