| SpectraBase Spectrum ID |
Bo3VvHwxrzZ |
| Name |
TG 8:0_20:5_21:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
808.658090548 u |
| Formula |
C52H88O6 |
| InChI |
InChI=1S/C52H88O6/c1-4-7-10-13-15-17-19-21-23-25-27-28-30-32-34-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-12-9-6-3)58-52(55)46-43-40-37-35-33-31-29-26-24-22-20-18-16-14-11-8-5-2/h8,11,16,18,22-25,29,31,35,37,49H,4-7,9-10,12-15,17,19-21,26-28,30,32-34,36,38-48H2,1-3H3/b11-8-,18-16-,24-22-,25-23-,31-29-,37-35- |
| InChIKey |
TXJFYOPDWULJEW-MYWDUBBFNA-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 |
CCCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=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 |
