| SpectraBase Spectrum ID |
FXBwcSqYrsF |
| Name |
DG O-28:2_22:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked diacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
800.762161696 u |
| Formula |
C53H100O4 |
| InChI |
InChI=1S/C53H100O4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-56-51-52(50-54)57-53(55)48-46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h15,17-18,20-21,23,52,54H,3-14,16,19,22,24-51H2,1-2H3/b17-15-,20-18-,23-21- |
| InChIKey |
LHHHWFRXUOREKL-MEZUHZMLNA-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 |
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
