Name | Value |
---|---|
InChI=1S/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 | |
XOFYZVNMUHMLCC-ZPOLXVRWSA-N | |
C21H26O5 | |
358.178023932 | |
O=C1C=CC2(C(=C1)CCC3C2C(=O)CC4(C)C3CCC4(O)C(=O)CO)C |
External Identifier | Value |
---|---|
53-03-2 | |
C07370 | |
LMST02030180 | |
5865 | |
5656 |
Name | Value |
---|---|
Copyright (C) 2015 Eawag, Duebendorf, Switzerland | |
EQ324301 | |
2015.08.25 | |
Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag | |
CC BY | |
358.17802 | |
Q Exactive Orbitrap Thermo Scientific | |
LC-ESI-QFT | |
MS2 | |
ESI | |
HCD | |
15 (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 | |
7.5 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 | |
3.0166545349537914 | |
0.6944727587881822 | |
359.1853 | |
[M+H]+ | |
1.9319610239899219 ppm | |
-6.939319999901272E-4 Da |