| SpectraBase Spectrum ID |
ACBbbrKYVsd |
| Name |
TG O-20:4_10:0_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
748.600575671 u |
| Formula |
C49H80O5 |
| InChI |
InChI=1S/C49H80O5/c1-4-7-10-13-16-18-20-22-23-24-25-26-28-30-32-35-38-41-44-52-45-47(54-49(51)43-40-37-33-15-12-9-6-3)46-53-48(50)42-39-36-34-31-29-27-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-23,25-27,29,34,36,47H,4-6,9,12-15,20-21,24,28,30-33,35,37-46H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,23-22-,26-25-,29-27-,36-34- |
| InChIKey |
AAIBKPNIUGOIBD-WQGSZNRGNA-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 |
CCCCCCCCCC(=O)OC(COCCCCCCC\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/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
