| SpectraBase Spectrum ID |
EacFplACkIE |
| Name |
TG 8:0_18:2_29:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
900.814591192 u |
| Formula |
C58H108O6 |
| InChI |
InChI=1S/C58H108O6/c1-4-7-10-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-36-38-40-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-12-9-6-3)64-58(61)52-49-46-43-41-39-37-34-22-20-18-16-14-11-8-5-2/h16,18,22,34,55H,4-15,17,19-21,23-33,35-54H2,1-3H3/b18-16-,34-22- |
| InChIKey |
XKWKNQPBZRBSFX-TUPBXKGHNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
