Name | Value |
---|---|
InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3 | |
OFDYMSKSGFSLLM-UHFFFAOYSA-N | |
C11H13F3N4O4 | |
322.088889556 | |
O=N(=O)C=1C=C(C(N)=C(C1N(CC)CC)N(=O)=O)C(F)(F)F |
External Identifier | Value |
---|---|
29091-05-2 | |
81959 | |
C18785 | |
34468 | |
31718 |
Name | Value |
---|---|
LU016954 | |
2020.08.19 | |
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E. | |
CC0 | |
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg | |
322.0889 | |
Q Exactive Orbitrap (Thermo Scientific) | |
LC-ESI-QFT | |
MS2 | |
ESI | |
HCD | |
60 | |
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 | |
18.942 min | |
0.1% formic acid | |
methanol | |
27131142.04492 | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 2.99.2 | |
negative | |
4.5811242575973194 | |
0.9026536675150809 | |
321.0816 | |
[M-H]- | |
0.042219797259682175 ppm | |
-1.3556000055814366E-5 Da |