| SpectraBase Spectrum ID |
1vn5mJZ3S6e |
| Name |
DG O-28:3_16:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked diacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
714.652611245 u |
| Formula |
C47H86O4 |
| InChI |
InChI=1S/C47H86O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-50-45-46(44-48)51-47(49)42-40-38-36-34-32-30-16-14-12-10-8-6-4-2/h14-17,19-20,22-23,46,48H,3-13,18,21,24-45H2,1-2H3/b16-14-,17-15-,20-19-,23-22- |
| InChIKey |
UFYBMFLKIPIKMD-GXQLDFPJNA-N |
| Ion Polarity |
P |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M+NH4]+ |
| SMILES |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
