Name | Value |
---|---|
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) | |
XNGIFLGASWRNHJ-UHFFFAOYSA-N | |
C8H6O4 | |
166.026608672 | |
O=C(O)C=1C=CC=CC1C(=O)O |
External Identifier | Value |
---|---|
88-99-3 | |
29069 | |
C01606 | |
1017 | |
992 |
Name | Value |
---|---|
2020.08.19 | |
LU105555 | |
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E. | |
CC0 | |
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg | |
166.0266 | |
Q Exactive Orbitrap (Thermo Scientific) | |
LC-ESI-QFT | |
MS2 | |
ESI | |
HCD | |
75 | |
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 | |
13.283 min | |
0.1% formic acid | |
methanol | |
6241167.606934 | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 2.99.2 | |
negative | |
0.32121011183707615 | |
0.23170411771536956 | |
165.0193 | |
[M-H]- | |
0.1979889626949861 ppm | |
-3.2672000031652715E-5 Da |