Name | Value |
---|---|
InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) | |
ODCWYMIRDDJXKW-UHFFFAOYSA-N | |
C7H12ClN5 | |
201.078123064 | |
ClC1=NC(=NCC)NC(=NCC)N1 |
External Identifier | Value |
---|---|
122-34-9 | |
27496 | |
C11172 | |
5216 | |
5027 |
Name | Value |
---|---|
2019.05.05 (Created 2017.01.05) | |
UF402601 | |
Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany | |
CC BY | |
Copyright (C) 2017 | |
201.0781 | |
LTQ Orbitrap XL Thermo Scientific | |
LC-ESI-ITFT | |
MS2 | |
ESI | |
HCD | |
55 (nominal) | |
15000 | |
Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex | |
90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min | |
200 uL/min | |
21.882 min | |
water with 0.1% formic acid | |
methanol with 0.1% formic acid | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 2.2.1 | |
positive | |
1.934622006488085 | |
0.7542534907600397 | |
202.0854 | |
[M+H]+ | |
3.4295599781962705 ppm | |
-6.930640000177846E-4 Da |