| SpectraBase Compound ID | KI9d40ahHhB |
|---|---|
| InChI | InChI=1S/C73H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-39-40-42-45-48-51-54-57-60-63-66-72(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)67-64-61-58-55-52-49-46-43-41-38-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-34,36-38,40,42-44,46,48,50-53,55,70H,4-6,13-15,22-24,30-31,35,39,41,45,47,49,54,56-69H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,37-36-,38-33-,42-40-,44-27-,46-43-,51-48-,53-50-,55-52- |
| InChIKey | AZJLBKPCYQNNEN-SHSOXSCMNA-N |
| Mol Weight | 1081.7 g/mol |
| Molecular Formula | C73H108O6 |
| Exact Mass | 1080.814591 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7JO5TpMyTst |
|---|---|
| Name | TG 18:4_24:6_28:7 |
| 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/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-39-40-42-45-48-51-54-57-60-63-66-72(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)67-64-61-58-55-52-49-46-43-41-38-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-34,36-38,40,42-44,46,48,50-53,55,70H,4-6,13-15,22-24,30-31,35,39,41,45,47,49,54,56-69H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,37-36-,38-33-,42-40-,44-27-,46-43-,51-48-,53-50-,55-52- |
| InChIKey | AZJLBKPCYQNNEN-SHSOXSCMNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OCC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\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 |