Name | Value |
---|---|
InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 | |
VHRSUDSXCMQTMA-PJHHCJLFSA-N | |
C22H30O5 | |
374.20932406 | |
O=C1C=CC2(C(=C1)C(C)CC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C32)C |
External Identifier | Value |
---|---|
83-43-2 | |
6888 | |
D00407 | |
6741 | |
6485 |
Name | Value |
---|---|
EA262106 | |
2014.01.14 | |
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag | |
CC BY | |
Copyright (C) 2012 Eawag, Duebendorf, Switzerland | |
374.2093 | |
LTQ Orbitrap XL Thermo Scientific | |
LC-ESI-ITFT | |
MS2 | |
ESI | |
HCD | |
75 % (nominal) | |
7500 | |
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 | |
9.2 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 1.3.1 | |
positive | |
2.932510665890011 | |
0.963208754698103 | |
375.2166 | |
[M+H]+ | |
1.8497582461540203 ppm | |
-6.940599999438746E-4 Da |