| SpectraBase Spectrum ID |
KCQyUK7Q7LB |
| Name |
TG O-16:1_20:1_20:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
890.772726379 u |
| Formula |
C59H102O5 |
| InChI |
InChI=1S/C59H102O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-58(60)63-56-57(55-62-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)64-59(61)53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-26,28-29,32,34,40,43,57H,4-6,8-9,11-15,17-18,20,22-23,27,30-31,33,35-39,41-42,44-56H2,1-3H3/b10-7-,19-16-,24-21-,28-25-,29-26-,34-32-,43-40- |
| InChIKey |
YEOSSQOIPPBUDO-KTLWIZCJNA-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)OC(COCCCCCCCC\C=C/CCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
