| SpectraBase Compound ID | BTcw2dy6ybr |
|---|---|
| InChI | InChI=1S/C63H108O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,30,32,34,38,41,47,50,61H,4-6,8-9,11-15,17,20,22-24,26,29,31,33,35-37,39-40,42-46,48-49,51-60H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,30-27-,34-32-,41-38-,50-47- |
| InChIKey | JCOHJBIIAWOGSQ-JQABEUDDNA-N |
| Mol Weight | 945.6 g/mol |
| Molecular Formula | C63H108O5 |
| Exact Mass | 944.819677 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LVWu1iVgMZw |
|---|---|
| Name | TG O-18:2_20:0_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 944.819676573 u |
| Formula | C63H108O5 |
| InChI | InChI=1S/C63H108O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,30,32,34,38,41,47,50,61H,4-6,8-9,11-15,17,20,22-24,26,29,31,33,35-37,39-40,42-46,48-49,51-60H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,30-27-,34-32-,41-38-,50-47- |
| InChIKey | JCOHJBIIAWOGSQ-JQABEUDDNA-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 | CCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CC\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 |