Name | Value |
---|---|
InChI=1S/C22H27N3O3S/c1-4-25(5-2)11-10-24-18-8-6-15(13-23-14-26)22-20(18)21(27)17-12-16(28-3)7-9-19(17)29-22/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3,(H,23,26) | |
GWLFIMOOGVXSMZ-UHFFFAOYSA-N | |
C22H27N3O3S | |
413.17731272400005 | |
O=C1C2=CC(OC)=CC=C2SC=3C(=CC=C(NCCN(CC)CC)C13)CN=CO |
External Identifier | Value |
---|---|
155990-20-8 | |
9909677 | |
8085329 |
Name | Value |
---|---|
LU071606 | |
2020.08.19 | |
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E. | |
CC0 | |
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg | |
413.1773 | |
Q Exactive Orbitrap (Thermo Scientific) | |
LC-ESI-QFT | |
MS2 | |
ESI | |
HCD | |
90 | |
17500 | |
Acquity BEH C18 1.7um, 2.1x150mm (Waters) | |
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min | |
0.20 mL/min | |
14.230 min | |
0.1% formic acid | |
methanol | |
16896719.25 | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 2.99.2 | |
positive | |
2.5925564546919664 | |
0.6187995465798252 | |
414.1846 | |
[M+H]+ | |
1.6483567956354075 ppm | |
-6.82724000057533E-4 Da |