Name | Value |
---|---|
InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13) | |
PKOFBDHYTMYVGJ-UHFFFAOYSA-N | |
C8H10N2O3S | |
214.04121317999997 | |
O=S(=O)(N)C1=CC=C(N=C(O)C)C=C1 |
External Identifier | Value |
---|---|
121-61-9 | |
8482 | |
8169 |
Name | Value |
---|---|
LU086601 | |
2020.08.19 | |
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E. | |
CC0 | |
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg | |
214.0412 | |
Q Exactive Orbitrap (Thermo Scientific) | |
LC-ESI-QFT | |
MS2 | |
ESI | |
HCD | |
15 | |
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 | |
8.299 min | |
0.1% formic acid | |
methanol | |
916089.6875 | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 2.99.2 | |
positive | |
1.6214189298975081 | |
0.5987403517252267 | |
215.0485 | |
[M+H]+ | |
3.176864753679174 ppm | |
-6.831799999815757E-4 Da |