| SpectraBase Compound ID | BL1YepSXPZf |
|---|---|
| InChI | InChI=1S/C57H88O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-30,34,36-37,39,43,45-46,48,54H,4-6,8,11,13-15,17,20,22-24,31-33,35,38,40-42,44,47,49-53H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,29-26-,30-27-,37-34-,39-36-,46-43-,48-45- |
| InChIKey | WTPNLFHIJMHCCK-XDPKXLPANA-N |
| Mol Weight | 869.3 g/mol |
| Molecular Formula | C57H88O6 |
| Exact Mass | 868.658091 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7ktfEc548jK |
|---|---|
| Name | TG 18:1_18:5_18:5 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 868.658090548 u |
| Formula | C57H88O6 |
| InChI | InChI=1S/C57H88O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-30,34,36-37,39,43,45-46,48,54H,4-6,8,11,13-15,17,20,22-24,31-33,35,38,40-42,44,47,49-53H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,29-26-,30-27-,37-34-,39-36-,46-43-,48-45- |
| InChIKey | WTPNLFHIJMHCCK-XDPKXLPANA-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)OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=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 |