| SpectraBase Compound ID | 2xWbLu8rrK5 |
|---|---|
| InChI | InChI=1S/C64H100O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-41-43-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-18-15-12-9-6-3)70-64(67)58-55-52-49-46-44-42-39-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-25,27-28,30-31,33-34,36-37,39,44,46,52,55,61H,4-6,9,12-15,18,21-22,26,29,32,35,38,40-43,45,47-51,53-54,56-60H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,28-27-,31-30-,34-33-,37-36-,39-24-,46-44-,55-52- |
| InChIKey | DIJCPYPCHJRLRO-OPGGTFQPNA-N |
| Mol Weight | 965.5 g/mol |
| Molecular Formula | C64H100O6 |
| Exact Mass | 964.751991 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HqqLG7VK2aV |
|---|---|
| Name | TG 11:0_18:5_32:7 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 964.751990934 u |
| Formula | C64H100O6 |
| InChI | InChI=1S/C64H100O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-41-43-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-18-15-12-9-6-3)70-64(67)58-55-52-49-46-44-42-39-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-25,27-28,30-31,33-34,36-37,39,44,46,52,55,61H,4-6,9,12-15,18,21-22,26,29,32,35,38,40-43,45,47-51,53-54,56-60H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,28-27-,31-30-,34-33-,37-36-,39-24-,46-44-,55-52- |
| InChIKey | DIJCPYPCHJRLRO-OPGGTFQPNA-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 | CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/C\C=C/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 |