| SpectraBase Compound ID | DTSo6AnWv7j |
|---|---|
| InChI | InChI=1S/C64H106O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-37-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-36-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26,36,38,41,43,46-47,50,52,55,61H,4-7,10,13-16,19,22-25,27-35,37,39-40,42,44-45,48-49,51,53-54,56-60H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,36-26-,41-38-,46-43-,50-47-,55-52- |
| InChIKey | UYQYUOMOKVUYQE-NJBCLKHNNA-N |
| Mol Weight | 971.5 g/mol |
| Molecular Formula | C64H106O6 |
| Exact Mass | 970.798941 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9IASNwIsq2i |
|---|---|
| Name | TG 16:4_18:5_27:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 970.798941127 u |
| Formula | C64H106O6 |
| InChI | InChI=1S/C64H106O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-37-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-36-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26,36,38,41,43,46-47,50,52,55,61H,4-7,10,13-16,19,22-25,27-35,37,39-40,42,44-45,48-49,51,53-54,56-60H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,36-26-,41-38-,46-43-,50-47-,55-52- |
| InChIKey | UYQYUOMOKVUYQE-NJBCLKHNNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC\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 |