Name | Value |
---|---|
InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) | |
WJNRPILHGGKWCK-UHFFFAOYSA-N | |
C9H16ClN5 | |
229.109423192 | |
ClC1=NC(=NC(C)C)NC(=NC(C)C)N1 |
External Identifier | Value |
---|---|
139-40-2 | |
38067 | |
C14312 | |
4937 | |
4768 |
Name | Value |
---|---|
LU084204 | |
2020.08.19 | |
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E. | |
CC0 | |
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg | |
229.1094 | |
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 | |
17.270 min | |
0.1% formic acid | |
methanol | |
20733161.0625 | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 2.99.2 | |
positive | |
1.5031857968629676 | |
0.604926465543972 | |
230.1167 | |
[M+H]+ | |
3.0123498207646535 ppm | |
-6.931919999999536E-4 Da |