Name | Value |
---|---|
InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) | |
LKJPYSCBVHEWIU-UHFFFAOYSA-N | |
C18H14F4N2O4S | |
430.061040808 | |
N#CC1=CC=C(N=C(O)C(O)(C)CS(=O)(=O)C2=CC=C(F)C=C2)C=C1C(F)(F)F |
External Identifier | Value |
---|---|
90357-06-5 | |
91617 | |
2375 | |
2284 |
Name | Value |
---|---|
LU051955 | |
2020.08.19 | |
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E. | |
CC0 | |
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg | |
430.061 | |
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 | |
16.682 min | |
0.1% formic acid | |
methanol | |
72343730.16602 | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 2.99.2 | |
negative | |
1.238834726503552 | |
0.38486564686112956 | |
429.0538 | |
[M-H]- | |
0.0820223478762022 ppm | |
3.5192000041206484E-5 Da |