Name | Value |
---|---|
InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) | |
RQVYBGPQFYCBGX-UHFFFAOYSA-N | |
C9H17N5S | |
227.120466544 | |
N=1C(=NCC)NC(=NC(C)C)NC1SC |
External Identifier | Value |
---|---|
834-12-8 | |
22472 | |
C18700 | |
13263 | |
12705 |
Name | Value |
---|---|
LU023103 | |
positive | |
2020.08.19 | |
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E. | |
CC0 | |
0.20 mL/min | |
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg | |
227.1205 | |
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 | |
15.455 min | |
0.1% formic acid | |
methanol | |
64932785.21875 | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 2.99.2 | |
1.7564965785138016 | |
0.5863329624012027 | |
228.1277 | |
[M+H]+ | |
3.2286478143854467 ppm | |
-7.365440000057788E-4 Da |