Name | Value |
---|---|
InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) | |
JLKIGFTWXXRPMT-UHFFFAOYSA-N | |
C10H11N3O3S | |
253.052112212 | |
O=S(=O)(NC1=NOC(=C1)C)C2=CC=C(N)C=C2 |
External Identifier | Value |
---|---|
723-46-6 | |
9332 | |
C07315 | |
5329 | |
5138 |
Name | Value |
---|---|
EA029861 | |
2014.01.14 | |
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag | |
CC BY | |
Copyright (C) 2012 Eawag, Duebendorf, Switzerland | |
253.0521 | |
LTQ Orbitrap XL Thermo Scientific | |
ESI | |
LC-ESI-ITFT | |
MS2 | |
HCD | |
60 % (nominal) | |
15000 | |
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 | |
4.5 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 1.3.1 | |
negative | |
0.6280430241791344 | |
0.9060745564481445 | |
252.0448 | |
[M-H]- | |
0.14367287084559557 ppm | |
-3.621199999770397E-5 Da |