Name | Value |
---|---|
InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2 | |
KNDQHSIWLOJIGP-UHFFFAOYSA-N | |
C9H8O3 | |
164.04734411599998 | |
O=C1OC(=O)C2C3C=CC(C3)C12 |
External Identifier | Value |
---|---|
826-62-0 | |
13223 | |
12668 |
Name | Value |
---|---|
2020.08.19 | |
LU122004 | |
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E. | |
CC0 | |
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg | |
164.0473 | |
Q Exactive Orbitrap (Thermo Scientific) | |
LC-ESI-QFT | |
MS2 | |
ESI | |
HCD | |
60 | |
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 | |
17.413 min | |
0.1% formic acid | |
methanol | |
3441874.75 | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 2.99.2 | |
positive | |
2.1435096328912917 | |
0.6302220636909243 | |
165.0546 | |
[M+H]+ | |
4.326544064711181 ppm | |
-7.14115999983278E-4 Da |