| SpectraBase Spectrum ID |
5Wbw6FU8r85 |
| Name |
TG O-22:4_8:0_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
828.663175929 u |
| Formula |
C55H88O5 |
| InChI |
InChI=1S/C55H88O5/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44-47-50-58-51-53(60-55(57)49-46-42-12-9-6-3)52-59-54(56)48-45-43-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-24,27-30,34,36,40,43,53H,4-6,9,12-14,19-20,25-26,31-33,35,37-39,41-42,44-52H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,23-21-,24-22-,29-27-,30-28-,36-34-,43-40- |
| InChIKey |
IUHVOEGVKSVMMQ-RHNYSVQENA-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(=O)OC(COCCCCCCCCC\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 |
