Name | Value |
---|---|
InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) | |
AMEKQAFGQBKLKX-UHFFFAOYSA-N | |
C12H13NO4S | |
267.05652889600003 | |
O=S1(=O)C(C(O)=NC=2C=CC=CC2)=C(OCC1)C |
External Identifier | Value |
---|---|
20048 | |
5259-88-1 | |
7858 | |
C10956 | |
21330 |
Name | Value |
---|---|
LU102752 | |
2020.08.19 | |
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E. | |
CC0 | |
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg | |
267.0565 | |
Q Exactive Orbitrap (Thermo Scientific) | |
LC-ESI-QFT | |
MS2 | |
ESI | |
HCD | |
30 | |
17500 | |
Acquity BEH C18 1.7um, 2.1x150mm (Waters) | |
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min | |
0.20 mL/min | |
13.600 min | |
0.1% formic acid | |
methanol | |
546805.972168 | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 2.99.2 | |
negative | |
1.2364020466258794 | |
0.5369625862635065 | |
266.0493 | |
[M-H]- | |
0.17704989253948997 ppm | |
4.7103999975206534E-5 Da |