Name | Value |
---|---|
InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11) | |
SKIVFJLNDNKQPD-UHFFFAOYSA-N | |
C8H10N2O3S | |
214.04121317999997 | |
O=S(=O)(N=C(O)C)C1=CC=C(N)C=C1 |
External Identifier | Value |
---|---|
121-61-9 | |
63845 | |
5320 | |
5129 |
Name | Value |
---|---|
methanol | |
7429303.925781 | |
LU077654 | |
2020.08.19 | |
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E. | |
CC0 | |
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg | |
214.0412 | |
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 | |
17.244 min | |
0.1% formic acid | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 2.99.2 | |
negative | |
0.25859332773158306 | |
0.23538179064525644 | |
213.0339 | |
[M-H]- | |
0.17452621386798778 ppm | |
-3.717999999253152E-5 Da |