Name | Value |
---|---|
InChI=1S/C21H28O5/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/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 | |
MFYSYFVPBJMHGN-ZPOLXVRWSA-N | |
C21H28O5 | |
360.193673996 | |
O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 |
External Identifier | Value |
---|---|
53-06-5 | |
16962 | |
C00762 | |
LMST02030090 | |
222786 | |
193441 |
Name | Value |
---|---|
UF423103 | |
2017.01.05 | |
Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany | |
CC BY | |
Copyright (C) 2017 | |
360.1937 | |
LTQ Orbitrap XL Thermo Scientific | |
LC-ESI-ITFT | |
MS2 | |
ESI | |
CID | |
RMassBank 2.2.1 | |
35 (nominal) | |
15000 | |
Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex | |
90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min | |
200 uL/min | |
22.017 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 | |
positive | |
3.8288562065058755 | |
0.8278656677739346 | |
361.201 | |
[M+H]+ | |
1.7829297259728798 ppm | |
-6.439959999511302E-4 Da |