| SpectraBase Compound ID | 8DRvAle2BVv |
|---|---|
| InChI | InChI=1S/C66H106O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29,33,36-37,42-43,45-46,51-52,54-55,63H,4-7,10,13-16,19,22-25,28,30-32,34-35,38-41,44,47-50,53,56-62H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,36-33-,37-27-,45-42-,46-43-,54-51-,55-52- |
| InChIKey | GDWXRTDXVUIEAM-MEWIRBPENA-N |
| Mol Weight | 995.6 g/mol |
| Molecular Formula | C66H106O6 |
| Exact Mass | 994.798941 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 | 9c84eXpj03d |
|---|---|
| Name | TG 18:5_22:6_23:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 994.798941127 u |
| Formula | C66H106O6 |
| InChI | InChI=1S/C66H106O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29,33,36-37,42-43,45-46,51-52,54-55,63H,4-7,10,13-16,19,22-25,28,30-32,34-35,38-41,44,47-50,53,56-62H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,36-33-,37-27-,45-42-,46-43-,54-51-,55-52- |
| InChIKey | GDWXRTDXVUIEAM-MEWIRBPENA-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 | CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\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 |