Name | Value |
---|---|
InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) | |
JZUFKLXOESDKRF-UHFFFAOYSA-N | |
C7H8ClN3O4S2 | |
296.96447541599997 | |
O=S(=O)(N)C=1C=C2C(=CC1Cl)NCNS2(=O)=O |
External Identifier | Value |
---|---|
58-93-5 | |
HMDB01928 | |
D00340 | |
3639 | |
3513 |
Name | Value |
---|---|
EA261055 | |
2014.01.14 | |
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag | |
CC BY | |
Copyright (C) 2012 Eawag, Duebendorf, Switzerland | |
296.9645 | |
LTQ Orbitrap XL Thermo Scientific | |
LC-ESI-ITFT | |
MS2 | |
ESI | |
HCD | |
60 % (nominal) | |
7500 | |
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 | |
2.2 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 | |
1.3872272689913396 | |
0.7742262802657321 | |
295.9572 | |
[M-H]- | |
0.001973258362691184 ppm | |
5.840000198986672E-7 Da |