Spectrum FiehnHILIC002783 for Jasmonic acid

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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
ZNJFBWYDHIGLCU-HWKXXFMVSA-N
C12H18O3
210.12559443599997
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

Mass Spectral Metadata

NameValue
M + 0
15 eV
negative
1.104617
81
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.1513024958594928
0.2800627151061998
209.1195
[M-H]-
5.650185659427142 ppm
0.0011815640000065741 Da