| SpectraBase Spectrum ID |
FnA3gKr7bAq |
| Name |
DG O-16:2_26:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked diacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
688.636961181 u |
| Formula |
C45H84O4 |
| InChI |
InChI=1S/C45H84O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-45(47)49-44(42-46)43-48-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h8,10,14,16,20-21,44,46H,3-7,9,11-13,15,17-19,22-43H2,1-2H3/b10-8-,16-14-,21-20- |
| InChIKey |
VBCOIPIDNIYNSA-XSMZTDTHNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
