| SpectraBase Compound ID | 6VAMvZrfrZL |
|---|---|
| InChI | InChI=1S/C55H86O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-29,32-33,36,38,41-42,45,52H,4-6,8,11,13-15,17,20,22-24,30-31,34-35,37,39-40,43-44,46-51H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,28-26-,32-29-,36-33-,41-38-,45-42- |
| InChIKey | SERDKGMSNJEQRV-AEKRIYPCNA-N |
| Mol Weight | 843.3 g/mol |
| Molecular Formula | C55H86O6 |
| Exact Mass | 842.64244 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1YZyNdb6u09 |
|---|---|
| Name | TG 16:4_18:1_18:5 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 842.642440483 u |
| Formula | C55H86O6 |
| InChI | InChI=1S/C55H86O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-29,32-33,36,38,41-42,45,52H,4-6,8,11,13-15,17,20,22-24,30-31,34-35,37,39-40,43-44,46-51H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,28-26-,32-29-,36-33-,41-38-,45-42- |
| InChIKey | SERDKGMSNJEQRV-AEKRIYPCNA-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 | CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CC\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 |