Spectrum LU054005 for SSR180711

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/C14H17BrN2O2/c15-11-1-3-13(4-2-11)19-14(18)17-10-9-16-7-5-12(17)6-8-16/h1-4,12H,5-10H2
RXLOZRCLQMJJLC-UHFFFAOYSA-N
C14H17BrN2O2
324.047339884
O=C(OC1=CC=C(Br)C=C1)N2CCN3CCC2CC3

Mass Spectral Metadata

NameValue
LU054005
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
324.0473
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
75
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
13.135 min
0.1% formic acid
methanol
7297522.625
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
2.915109706743164
0.6908648852962571
325.0546
[M+H]+
2.1838915677630863 ppm
-7.09884000002603E-4 Da