Name | Value |
---|---|
InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) | |
ASWVTGNCAZCNNR-UHFFFAOYSA-N | |
C12H14N4O2S | |
278.083746688 | |
O=S(=O)(NC=1N=C(C=C(N1)C)C)C2=CC=C(N)C=C2 |
External Identifier | Value |
---|---|
57-68-1 | |
102265 | |
D02436 | |
5327 | |
5136 |
Name | Value |
---|---|
UF409904 | |
2017.01.05 | |
Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany | |
CC BY | |
Copyright (C) 2017 | |
278.0837 | |
LTQ Orbitrap XL Thermo Scientific | |
LC-ESI-ITFT | |
MS2 | |
ESI | |
CID | |
55 (nominal) | |
15000 | |
Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex | |
90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min | |
200 uL/min | |
15.703 min | |
water with 0.1% formic acid | |
methanol with 0.1% formic acid | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 2.2.1 | |
positive | |
1.2497627459121117 | |
0.4614991056677763 | |
279.091 | |
[M+H]+ | |
2.567936622862597 ppm | |
-7.166880000113451E-4 Da |