| SpectraBase Spectrum ID |
C64e5lp2nKl |
| Name |
TG O-22:5_16:2_16:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
858.710126122 u |
| Formula |
C57H94O5 |
| InChI |
InChI=1S/C57H94O5/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-23-20-17-14-11-8-5-2/h7,10-12,14-16,19-21,23-26,28-29,31,34,55H,4-6,8-9,13,17-18,22,27,30,32-33,35-54H2,1-3H3/b10-7-,14-11-,15-12-,19-16-,23-20-,24-21-,26-25-,29-28-,34-31- |
| InChIKey |
WYFDCQKWRYCWCK-ZJLQNDHSNA-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 |
CCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
