Spectrum CCMSLIB00005719771 for Isoeugenitol

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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/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3
C11H10O4
206.0579088
O=C1C=C(OC=2C1=C(O)C=C(O)C2C)C
XSSGQRFNGHRFBC-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
Isolated
Orbitrap
206.058
1
POS_024_Isoeugenitol_pH_@143.406_merged.mzXML
LDB_POSITIVE
Damien OLIVIER, mpanitchpakdi, Jean-Luc WOLFENDER Pierre-Marie ALLARD
positive
0.28638984830504954
0.10851975252345185
207.066
[M+H]+
0.5853206223874008 ppm
1.2119999999526954E-4 Da