Spectrum LU030806 for Lauryldiethanolamine

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/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3
NKFNBVMJTSYZDV-UHFFFAOYSA-N
C16H35NO2
273.26677936
OCCN(CCO)CCCCCCCCCCCC

Mass Spectral Metadata

NameValue
LU030806
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
273.2668
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
17.298 min
0.1% formic acid
methanol
41290235.5
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
1.84330865156173
0.6054508348245532
274.2741
[M+H]+
2.3675585846831932 ppm
-6.493600000112565E-4 Da