Spectrum VF-NPL-LTQ000739 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
35
MX_C1_259_p16_C03_POS_iTree_06.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.7698424858938782
0.9877678986992493
269.0293611225329
M+H
140977.53738209474 ppm
37.927096814532945 Da