Spectrum LU100152 for N-(4-Ethoxyphenyl)-3-oxobutanamide

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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
InChI=1S/C12H15NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,15)
WWROGCAUSKGAMX-UHFFFAOYSA-N
C12H15NO3
221.10519334
O=C(NC1=CC=C(OCC)C=C1)CC(=O)C

Mass Spectral Metadata

NameValue
LU100152
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
221.1052
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
30
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
14.395 min
0.1% formic acid
methanol
4871186.233887
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
1.100357974801194
0.614121478746956
220.0979
[M-H]-
0.07878312332567328 ppm
-1.7339999999421707E-5 Da