Spectrum PR100748 for Methyl Jasmonate

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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
Carboxylic ester
InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1
GEWDNTWNSAZUDX-WQMVXFAESA-N
C13H20O3
224.1412445
O=C(OC)CC1CCC(=O)C1CC=CCC

Mass Spectral Metadata

NameValue
[M-H]-
PR100748
2016.01.19 (Created 2010.06.21, modified 2011.05.06)
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
CC BY-SA
Acquisition and generation of the data is financially supported in part by CREST/JST.
224.14124
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
Ramp 5-60 V
Continuum
600.0 L/Hr
400 C
LOW-ENERGY CID
ESI
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
negative
0.9700260285477889
0.6997258704595556
223.13344
2.368537857891162 ppm
-5.285000000014861E-4 Da