Name | Value |
---|---|
InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 | |
SYWHXTATXSMDSB-GSLJADNHSA-N | |
C23H31FO6 | |
422.210466932 | |
O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C)C |
External Identifier | Value |
---|---|
514-36-3 | |
D00986 | |
LMST02030122 | |
225609 | |
196144 |
Name | Value |
---|---|
EQ324005 | |
2015.08.25 | |
Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag | |
CC BY | |
Copyright (C) 2015 Eawag, Duebendorf, Switzerland | |
422.21047 | |
Q Exactive Orbitrap Thermo Scientific | |
LC-ESI-QFT | |
MS2 | |
ESI | |
HCD | |
75 (nominal) | |
35000 | |
XBridge C18 3.5um, 2.1x50mm, Waters | |
90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min | |
200 ul/min | |
9.4 min | |
water with 0.1% formic acid | |
methanol with 0.1% formic acid | |
Spline | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 1.9.6 | |
positive | |
4.451713785896929 | |
0.8920496787574995 | |
423.2177 | |
[M+H]+ | |
1.7412598764069875 ppm | |
-7.369319999952495E-4 Da |