Name | Value |
---|---|
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 | |
MFYSYFVPBJMHGN-ZPOLXVRWSA-N | |
C21H28O5 | |
360.193673996 | |
O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 |
External Identifier | Value |
---|---|
53-06-5 | |
16962 | |
C00762 | |
LMST02030090 | |
222786 | |
193441 |
Name | Value |
---|---|
LU112001 | |
2020.08.19 | |
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E. | |
CC0 | |
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg | |
360.1937 | |
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 | |
19.659 min | |
0.1% formic acid | |
methanol | |
31110106.5 | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 2.99.2 | |
positive | |
0.024700455514722962 | |
0.03563522467878927 | |
361.201 | |
[M+H]+ | |
1.7829297259728798 ppm | |
-6.439959999511302E-4 Da |