Name | Value |
---|---|
InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 | |
QJJXYPPXXYFBGM-LJIGMGMYSA-N | |
C44H69NO12 | |
803.481976648 | |
O=C1OC(C(=CC2CCC(O)C(OC)C2)C)C(C)C(O)CC(=O)C(C=C(C)CC(C)CC(OC)C3OC(O)(C(=O)C(=O)N4CCCCC14)C(C)CC3OC)CC=C |
External Identifier | Value |
---|---|
104987-11-3 | |
6473866 | |
4976056 |
Name | Value |
---|---|
CC BY | |
EQ280702 | |
2015.08.25 | |
Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag | |
Copyright (C) 2015 Eawag, Duebendorf, Switzerland | |
803.48198 | |
Q Exactive Plus Orbitrap Thermo Scientific | |
LC-ESI-QFT | |
MS2 | |
ESI | |
HCD | |
30 (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 | |
15.3 min | |
water with 0.1% formic acid | |
methanol with 0.1% formic acid | |
loess on assigned fragments and MS1 | |
Peaks with additional N2/O included | |
RMassBank 1.9.6 | |
positive | |
4.8927037605765005 | |
0.8768710875193156 | |
804.4893 | |
[M+H]+ | |
0.8037993793611177 ppm | |
-6.4664800004266E-4 Da |