Name | Value |
---|---|
InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) | |
BZKPWHYZMXOIDC-UHFFFAOYSA-N | |
C4H6N4O3S2 | |
221.988132052 | |
O=S(=O)(N)C1=NN=C(N=C(O)C)S1 |
External Identifier | Value |
---|---|
59-66-5 | |
27690 | |
C06805 | |
1986 | |
1909 |
Name | Value |
---|---|
2015.08.25 | |
EQ301106 | |
Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag | |
CC BY | |
Copyright (C) 2015 Eawag, Duebendorf, Switzerland | |
221.98813 | |
Q Exactive Orbitrap Thermo Scientific | |
LC-ESI-QFT | |
MS2 | |
ESI | |
HCD | |
90 (nominal) | |
35000 | |
XBridge C18 3.5um, 2.1x50mm, Waters | |
90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min | |
200 ul/min | |
2.5 min | |
water with 0.1% formic acid | |
methanol with 0.1% formic acid | |
Spline | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 1.9.6 | |
positive | |
1.692942350190442 | |
0.6105998832826643 | |
222.9954 | |
[M+H]+ | |
3.148280188776449 ppm | |
-7.020520000082797E-4 Da |