Spectrum VF-NPL-QEHF001208 for kavain

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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/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1
C14H14O3
230.09429430799997
O=C1OC(C=CC=2C=CC=CC2)CC(OC)=C1
XEAQIWGXBXCYFX-GUOLPTJISA-N

Mass Spectral Metadata

NameValue
19
45HCD
MX_C1_259_p16_C03_POS_QEHF_20.raw
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.9548639329232516
0.5375247421622518
231.1015625
[M+H]+
3.0367946991872032 ppm
-7.018079999738802E-4 Da