| SpectraBase Spectrum ID |
7sAryIY0lhv |
| Name |
TG O-20:3_22:5_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
988.788376444 u |
| Formula |
C67H104O5 |
| InChI |
InChI=1S/C67H104O5/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-60-66(68)71-64-65(63-70-62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)72-67(69)61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,42-43,45-46,51,54,65H,4-6,13-15,22-24,31-33,38-41,44,47-50,52-53,55-64H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,37-35-,45-42-,46-43-,54-51- |
| InChIKey |
WLWKEVUVOXZUBX-BKIXSQRKNA-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 |
CC\C=C/C\C=C/C\C=C/CCCCCCCCCCOCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\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 |
