Name | Value |
---|---|
InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H | |
VPWNQTHUCYMVMZ-UHFFFAOYSA-N | |
C12H10O4S | |
250.02997979999998 | |
O=S(=O)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2 |
External Identifier | Value |
---|---|
34372 | |
80-09-1 | |
C14216 | |
6626 | |
6374 |
Name | Value |
---|---|
UF424052 | |
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 | |
250.03 | |
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 | |
19.259 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 | |
negative | |
0.09665702866537498 | |
0.13944661592259888 | |
249.0227 | |
[M-H]- | |
0.015259653042773236 ppm | |
-3.800000001774606E-6 Da |