Name | Value |
---|---|
InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) | |
WJCNZQLZVWNLKY-UHFFFAOYSA-N | |
C10H7N3S | |
201.036068224 | |
N1=CSC=C1C2=NC3=CC=CC=C3N2 |
External Identifier | Value |
---|---|
148-79-8 | |
D00372 | |
5430 | |
5237 |
Name | Value |
---|---|
EQ318003 | |
2015.08.25 | |
Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag | |
CC BY | |
Copyright (C) 2015 Eawag, Duebendorf, Switzerland | |
201.03607 | |
Q Exactive Orbitrap Thermo Scientific | |
LC-ESI-QFT | |
MS2 | |
ESI | |
HCD | |
45 (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 | |
4.2 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 1.9.6 | |
positive | |
0.35918147049757304 | |
0.1845827622986323 | |
202.0433 | |
[M+H]+ | |
3.6537910438142425 ppm | |
-7.382240000026741E-4 Da |