Name | Value |
---|---|
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) | |
NTHXOOBQLCIOLC-UHFFFAOYSA-N | |
C19H26I3N3O9 | |
820.880323412 | |
O=C(N(C=1C(I)=C(C(I)=C(C1I)C(O)=NCC(O)CO)C(O)=NCC(O)CO)CC(O)CO)C |
External Identifier | Value |
---|---|
66108-95-0 | |
D01817 | |
3730 | |
3599 |
Name | Value |
---|---|
EA023114 | |
2014.01.14 | |
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag | |
CC BY | |
Copyright (C) 2012 Eawag, Duebendorf, Switzerland | |
820.8803 | |
LTQ Orbitrap XL Thermo Scientific | |
LC-ESI-ITFT | |
MS2 | |
ESI | |
CID | |
35 % (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 | |
1.6 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 | |
0.4464630927033515 | |
0.1938964575345255 | |
821.8876 | |
[M+H]+ | |
0.8436822748419217 ppm | |
-6.934120000323674E-4 Da |