Name | Value |
---|---|
InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) | |
VGPYEHKOIGNJKV-UHFFFAOYSA-N | |
C8H10N2O4S | |
230.0361278 | |
O=S(=O)(N=C(O)OC)C1=CC=C(N)C=C1 |
External Identifier | Value |
---|---|
3337-71-1 | |
18752 | |
17707 |
Name | Value |
---|---|
EA015612 | |
2014.01.14 | |
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag | |
CC BY | |
Copyright (C) 2012 Eawag, Duebendorf, Switzerland | |
230.0356 | |
LTQ Orbitrap XL Thermo Scientific | |
LC-ESI-ITFT | |
MS2 | |
ESI | |
HCD | |
75 % (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 | |
2.4 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 | |
positive | |
1.4331156138759626 | |
0.5976556316421195 | |
231.0434 | |
[M+H]+ | |
3.0202117871003415 ppm | |
-6.97800000011739E-4 Da |