| SpectraBase Spectrum ID |
Hq9ppJjW9Bs |
| Name |
TG 13:1_17:1_20:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
820.658090548 u |
| Formula |
C53H88O6 |
| InChI |
InChI=1S/C53H88O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,23-26,28,30,34,37,50H,4-6,8-9,11,13-14,17-18,20-22,27,29,31-33,35-36,38-49H2,1-3H3/b10-7-,15-12-,19-16-,25-23-,26-24-,30-28-,37-34- |
| InChIKey |
BBPPJJNNRPFLJA-DRGCBBSGNA-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 |
CCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCC)COC(=O)CCC\C=C/C\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 |
