Spectrum LU084706 for Triethylene glycol bis(2-ethylhexanoate)

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
InChI=1S/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3
FRQDZJMEHSJOPU-UHFFFAOYSA-N
C22H42O6
402.29813906399994
O=C(OCCOCCOCCOC(=O)C(CC)CCCC)C(CC)CCCC

Mass Spectral Metadata

NameValue
LU084706
2020.08.19
-7.09063999920545E-4 Da
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
402.2981
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
90
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
20.572 min
0.1% formic acid
methanol
2218970.4375
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
0.8293105628436082
0.5152796242940282
403.3054
[M+H]+
1.7581316786746348 ppm