Name | Value |
---|---|
InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14- | |
GMAUQNJOSOMMHI-JXAWBTAJSA-N | |
C17H25N3O4S2 | |
399.12864828 | |
O=C(ON=C(SC)C)N(SN(CC=1C=CC=CC1)CCC(=O)OCC)C |
External Identifier | Value |
---|---|
83130-01-2 | |
9576091 | |
7850539 |
Name | Value |
---|---|
EQ303305 | |
2015.08.25 | |
Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag | |
CC BY | |
Copyright (C) 2015 Eawag, Duebendorf, Switzerland | |
399.12865 | |
Q Exactive Orbitrap Thermo Scientific | |
LC-ESI-QFT | |
MS2 | |
ESI | |
HCD | |
75 (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 | |
12.8 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 | |
1.845333579451627 | |
0.5324507207721485 | |
400.1359 | |
[M+H]+ | |
1.795090118134762 ppm | |
-7.182800000009593E-4 Da |