Spectrum CCMSLIB00004680091 for Jasmonic Acid

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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
C12H18O3
210.125594436
O=C(O)CC1CCC(=O)C1CC=CCC
InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3+
ZNJFBWYDHIGLCU-ONEGZZNKSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
0.0
1
f.daniel/Jasmonic_acid_211.mzXML;
MS2
GNPS-LIBRARY
Daniel Petras, daniel, Lihini Aluwihare
positive
2.7764879036148424
0.7097319979361864
211.133
[M+H]+
2.673367024532236 ppm
-5.644359999905646E-4 Da