Name | Value |
---|---|
InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) | |
HTQMVQVXFRQIKW-UHFFFAOYSA-N | |
C24H20N6O3 | |
440.15968849999996 | |
O=C(O)C1=CC=CC=2N=C(OCC)N(C21)CC3=CC=C(C=C3)C4=CC=CC=C4C=5N=NNN5 |
External Identifier | Value |
---|---|
139481-59-7 | |
3347 | |
C07468 | |
2541 | |
2445 |
Name | Value |
---|---|
EA280455 | |
2014.01.14 | |
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag | |
CC BY | |
Copyright (C) 2012 Eawag, Duebendorf, Switzerland | |
440.1597 | |
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 | |
9.3 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 | |
1.5539151762670245 | |
0.7985544332668228 | |
439.1524 | |
[M-H]- | |
0.02846392270300819 ppm | |
-1.2499999968440534E-5 Da |