Name | Value |
---|---|
InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2 | |
LJGHYPLBDBRCRZ-UHFFFAOYSA-N | |
C12H12N2O2S | |
248.061948624 | |
O=S(=O)(C=1C=CC=C(N)C1)C=2C=CC=C(N)C2 |
External Identifier | Value |
---|---|
599-61-1 | |
11741 | |
11248 |
Name | Value |
---|---|
LU098404 | |
2020.08.19 | |
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E. | |
CC0 | |
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg | |
248.0619 | |
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 | |
10.897 min | |
0.1% formic acid | |
methanol | |
5647482.75 | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 2.99.2 | |
positive | |
1.9427516960687055 | |
0.5830229477621581 | |
249.0692 | |
[M+H]+ | |
2.8852383193144724 ppm | |
-7.186240000010002E-4 Da |