| SpectraBase Compound ID | 5w80YhssqmW |
|---|---|
| InChI | InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-28,30-32,34,38,40-41,43,56H,4-6,8,11,13-15,17,20,22-24,29,33,35-37,39,42,44-55H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,30-26-,31-27-,34-32-,41-38-,43-40- |
| InChIKey | NNGHAKWXUJWJCX-YALXJEAONA-N |
| Mol Weight | 899.4 g/mol |
| Molecular Formula | C59H94O6 |
| Exact Mass | 898.705041 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Hr7MQkGz9gq |
|---|---|
| Name | TG 18:1_18:4_20:5 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 898.705040741 u |
| Formula | C59H94O6 |
| InChI | InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-28,30-32,34,38,40-41,43,56H,4-6,8,11,13-15,17,20,22-24,29,33,35-37,39,42,44-55H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,30-26-,31-27-,34-32-,41-38-,43-40- |
| InChIKey | NNGHAKWXUJWJCX-YALXJEAONA-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 | CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCC\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/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |