| SpectraBase Spectrum ID |
4qmySezxfhu |
| Name |
TG O-22:6_20:5_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
982.741426251 u |
| Formula |
C67H98O5 |
| InChI |
InChI=1S/C67H98O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-62-70-63-65(72-67(69)61-58-55-52-49-46-43-40-36-30-27-24-21-18-15-12-9-6-3)64-71-66(68)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-35,37,40-45,49-54,65H,4-6,13-15,22-24,31-32,36,38-39,46-48,55-64H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,37-34-,43-40-,44-41-,45-42-,52-49-,53-50-,54-51- |
| InChIKey |
HGHZCBLMASWXBJ-IDSCLYMZNA-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/C\C=C/C\C=C/CCCC(=O)OC(COCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\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 |
