| SpectraBase Spectrum ID |
9HSBsle8xGR |
| Name |
TG O-16:2_14:1_20:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
812.725776186 u |
| Formula |
C53H96O5 |
| InChI |
InChI=1S/C53H96O5/c1-4-7-10-13-16-19-22-24-26-27-28-29-32-34-37-40-43-46-52(54)57-50-51(58-53(55)47-44-41-38-35-31-21-18-15-12-9-6-3)49-56-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h11,14-15,18,20,23-24,26,51H,4-10,12-13,16-17,19,21-22,25,27-50H2,1-3H3/b14-11-,18-15-,23-20-,26-24- |
| InChIKey |
LGDXFDNJZUAQDE-SNFVFHDDNA-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+Na]+ |
| SMILES |
CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COCCCCCCCC\C=C/C\C=C/CCC)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
