| SpectraBase Spectrum ID |
3SPU3rXXLId |
| Name |
TG 10:0_21:1_24:3 |
| 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/c1-4-7-10-13-16-18-20-22-24-26-28-29-30-32-33-35-37-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-15-12-9-6-3)64-58(61)52-49-46-43-40-38-36-34-31-27-25-23-21-19-17-14-11-8-5-2/h20,22,25-28,30,32,55H,4-19,21,23-24,29,31,33-54H2,1-3H3/b22-20-,27-25-,28-26-,32-30- |
| InChIKey |
BFSSBPIYTBFEFN-WGWMRCHINA-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+NH4]+ |
| SMILES |
CCCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
