| SpectraBase Spectrum ID |
91JBuVyk6MR |
| Name |
TG 8:0_16:4_31:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
896.783291063 u |
| Formula |
C58H104O6 |
| InChI |
InChI=1S/C58H104O6/c1-4-7-10-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-38-40-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-12-9-6-3)64-58(61)52-49-46-43-41-39-36-20-18-16-14-11-8-5-2/h8,11,16,18,36,39,43,46,55H,4-7,9-10,12-15,17,19-35,37-38,40-42,44-45,47-54H2,1-3H3/b11-8-,18-16-,39-36-,46-43- |
| InChIKey |
UECIVJGBJOCZKY-XYVPKXJQNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=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 |
