Name | Value |
---|---|
InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) | |
RQVYBGPQFYCBGX-UHFFFAOYSA-N | |
C9H17N5S | |
227.120466544 | |
N=1C(=NCC)NC(=NC(C)C)NC1SC |
External Identifier | Value |
---|---|
834-12-8 | |
22472 | |
C18700 | |
13263 | |
12705 |
Name | Value |
---|---|
CC BY | |
UF404802 | |
2017.01.05 | |
Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany | |
Copyright (C) 2017 | |
227.1205 | |
LTQ Orbitrap XL Thermo Scientific | |
LC-ESI-ITFT | |
MS2 | |
ESI | |
HCD | |
80 (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 | |
21.743 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 | |
2.3272746903899693 | |
0.8393869136530017 | |
228.1277 | |
[M+H]+ | |
3.2286478143854467 ppm | |
-7.365440000057788E-4 Da |