Spectrum CCMSLIB00005723697 for N-Octanoyl-L-homoserine lactone

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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
InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
C12H21NO3
227.152143532
O=C1OCCC1N=C(O)CCCCCCC
JKEJEOJPJVRHMQ-JTQLQIEISA-N

Mass Spectral Metadata

NameValue
LC-ESI
Other
Orbitrap
0.0
1
f.tikzo/2020-06-15-QS_molecules/pos/QS_9_pos.mzXML;
MS2
GNPS-LIBRARY
tikzo, Michael M. Meijler, Zohar Tik
positive
2.005370245304701
0.5839772037255928
228.159
[M+H]+
4.880508768030539 ppm
-0.0011135320000050797 Da