| SpectraBase Spectrum ID |
2qWtkmHdcwT |
| Name |
TG O-18:1_8:0_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
724.600575671 u |
| Formula |
C47H80O5 |
| InChI |
InChI=1S/C47H80O5/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-36-39-42-50-43-45(52-47(49)41-38-34-12-9-6-3)44-51-46(48)40-37-35-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h8,11,16,18,21-24,28,30,35,37,45H,4-7,9-10,12-15,17,19-20,25-27,29,31-34,36,38-44H2,1-3H3/b11-8-,18-16-,23-21-,24-22-,30-28-,37-35- |
| InChIKey |
MSFSIJAPGGTRPO-SJJVBXOBNA-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\C=C/CCCCCCCCOCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
