Spectrum CCMSLIB00004721995 for Jasmonic acid

Rating: (*)★(*)★(*)★(*)★(*)☆

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
6894-38-8
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-/t9-,10-/m1/s1
ZNJFBWYDHIGLCU-HWKXXFMVSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Other
Orbitrap
0.0
1
f.rmenezes/MS2_spectra/020518_RM_neg_JA_ref_1ul_ms2.mzXML;
MS2
GNPS-LIBRARY
rmenezes, Riya Menezes, Ales Svatos
negative
2.2083845545331022
0.6778143399870434
209.119
[M-H]-
3.259216044405223 ppm
6.815639999899759E-4 Da