Name | Value |
---|---|
InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 | |
HSHNITRMYYLLCV-UHFFFAOYSA-N | |
C10H8O3 | |
176.04734411599998 | |
O=C1OC=2C=C(O)C=CC2C(=C1)C |
External Identifier | Value |
---|---|
90-33-5 | |
17224 | |
D00170 | |
5280567 | |
4444190 |
Name | Value |
---|---|
LU096702 | |
2020.08.19 | |
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E. | |
CC0 | |
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg | |
176.0473 | |
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 | |
14.071 min | |
0.1% formic acid | |
methanol | |
3332021.75 | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 2.99.2 | |
positive | |
0.2533713738901914 | |
0.11531428170959351 | |
177.0546 | |
[M+H]+ | |
4.033309498783302 ppm | |
-7.14115999983278E-4 Da |