Name | Value |
---|---|
InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) | |
LMEKQMALGUDUQG-UHFFFAOYSA-N | |
C9H7N7O2S | |
277.03819346399996 | |
O=N(=O)C=1N=CN(C1SC2=NC=NC=3NC=NC23)C |
External Identifier | Value |
---|---|
446-86-6 | |
2948 | |
D00238 | |
2265 | |
2178 |
Name | Value |
---|---|
LU126203 | |
2020.08.19 | |
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E. | |
CC0 | |
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg | |
277.0382 | |
Q Exactive Orbitrap (Thermo Scientific) | |
LC-ESI-QFT | |
MS2 | |
ESI | |
HCD | |
45 | |
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 | |
10.727 min | |
0.1% formic acid | |
methanol | |
5232611 | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 2.99.2 | |
positive | |
3.0686921263391036 | |
0.7766395456468635 | |
278.0455 | |
[M+H]+ | |
2.386170608609358 ppm | |
-6.634639999560932E-4 Da |