Spectrum NGA02908 for lomatin

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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
Benzopyranoids
InChI=1S/C14H14O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6,11,15H,7H2,1-2H3
UJSHBYQGQRPVNO-UHFFFAOYSA-N
C14H14O4
246.089208928
O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(O)CC32

Mass Spectral Metadata

NameValue
NGA02908
2018.04.04
Nogawa T, Okano A, CSRS, RIKEN
BY-CC
Origin: Plant, Coumarins
246.2653
Agilent 6410 Triple Quadrupole LC/MS system
LC-ESI-QQQ
MS2
positive
2.308927292750657
0.8749060760598443
[M+H]+
247.097178928
0.0 ppm
0.0 Da