| SpectraBase Spectrum ID |
9zrPaJPUAB7 |
| Name |
DG O-21:1_28:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked diacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
784.730861567 u |
| Formula |
C52H96O4 |
| InChI |
InChI=1S/C52H96O4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-52(54)56-51(49-53)50-55-48-46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h15,17,20-23,25-26,51,53H,3-14,16,18-19,24,27-50H2,1-2H3/b17-15-,22-20-,23-21-,26-25- |
| InChIKey |
WSIVFYFCYNISPN-IYMPGBJFNA-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 |
CCCCCCCCC\C=C/CCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
