Name | Value |
---|---|
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 | |
RJKFOVLPORLFTN-LEKSSAKUSA-N | |
C21H30O2 | |
314.2245802 | |
O=C1C=C2CCC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1 |
External Identifier | Value |
---|---|
57-83-0 | |
HMDB01830 | |
C00410 | |
LMST02030159 | |
5994 | |
5773 |
Name | Value |
---|---|
EQ325502 | |
2015.08.25 | |
Vogler B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag | |
CC BY | |
Copyright (C) 2015 Eawag, Duebendorf, Switzerland | |
314.22458 | |
Q Exactive 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 | |
13.1 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 | |
2.625585311023171 | |
0.6008963602897209 | |
315.2319 | |
[M+H]+ | |
2.062608511370497 ppm | |
-6.501999999954933E-4 Da |