| SpectraBase Compound ID | CLFbF4H8VoV |
|---|---|
| InChI | InChI=1S/C73H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-35,38-41,44-45,48,50,53-54,57,59,62,70H,4-6,13-15,22-24,30-31,36-37,42-43,46-47,49,51-52,55-56,58,60-61,63-69H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,40-38-,41-39-,44-27-,48-45-,53-50-,57-54-,62-59- |
| InChIKey | BGIYJZPZPUJJHZ-MZGRXPFNNA-N |
| Mol Weight | 1081.7 g/mol |
| Molecular Formula | C73H108O6 |
| Exact Mass | 1080.814591 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 | CyMe8cCS7b0 |
|---|---|
| Name | TG 18:5_26:5_26:7 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1080.814591192 u |
| Formula | C73H108O6 |
| InChI | InChI=1S/C73H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-35,38-41,44-45,48,50,53-54,57,59,62,70H,4-6,13-15,22-24,30-31,36-37,42-43,46-47,49,51-52,55-56,58,60-61,63-69H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,40-38-,41-39-,44-27-,48-45-,53-50-,57-54-,62-59- |
| InChIKey | BGIYJZPZPUJJHZ-MZGRXPFNNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)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 |