Name | Value |
---|---|
InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) | |
MCWXGJITAZMZEV-UHFFFAOYSA-N | |
C5H12NO3PS2 | |
228.999621874 | |
S=P(OC)(OC)SCC(O)=NC |
External Identifier | Value |
---|---|
60-51-5 | |
34714 | |
C14326 | |
3082 | |
2973 |
Name | Value |
---|---|
UF400303 | |
2017.01.05 | |
Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany | |
CC BY | |
Copyright (C) 2017 | |
228.9996 | |
LTQ Orbitrap XL Thermo Scientific | |
LC-ESI-ITFT | |
MS2 | |
ESI | |
CID | |
35 (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 | |
18.113 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 | |
0.4108654836981377 | |
0.2293083925350489 | |
230.0069 | |
[M+H]+ | |
3.008057584410268 ppm | |
-6.918740000116941E-4 Da |