| SpectraBase Compound ID | 6PCe3B9iHwi |
|---|---|
| InChI | InChI=1S/C52H94O6/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-25-23-20-17-14-11-8-5-2/h14,17,23-26,49H,4-13,15-16,18-22,27-48H2,1-3H3/b17-14-,25-23-,26-24- |
| InChIKey | ZOJACFRNZFRYRW-NQKFBASTNA-N |
| Mol Weight | 815.3 g/mol |
| Molecular Formula | C52H94O6 |
| Exact Mass | 814.705041 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | J7TCDAETQna |
|---|---|
| Name | TG 14:0_17:2_18:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 814.705040741 u |
| Formula | C52H94O6 |
| InChI | InChI=1S/C52H94O6/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-25-23-20-17-14-11-8-5-2/h14,17,23-26,49H,4-13,15-16,18-22,27-48H2,1-3H3/b17-14-,25-23-,26-24- |
| InChIKey | ZOJACFRNZFRYRW-NQKFBASTNA-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 | CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |