| SpectraBase Compound ID | FRm6whzXh1m |
|---|---|
| InChI | InChI=1S/C66H106O6/c1-4-7-10-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-44-46-48-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-12-9-6-3)72-66(69)60-57-54-51-49-47-45-42-24-22-20-18-16-14-11-8-5-2/h7,10,15,17,21,23-24,26-27,29-30,32-33,35-36,38-39,41-43,46,48,63H,4-6,8-9,11-14,16,18-20,22,25,28,31,34,37,40,44-45,47,49-62H2,1-3H3/b10-7-,17-15-,23-21-,27-26-,30-29-,33-32-,36-35-,39-38-,42-24-,43-41-,48-46- |
| InChIKey | MEADZNMCSKCGOC-LXOLTKQVNA-N |
| Mol Weight | 995.6 g/mol |
| Molecular Formula | C66H106O6 |
| Exact Mass | 994.798941 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6NuzPv2Y5Z0 |
|---|---|
| Name | TG 8:0_19:1_36:10 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 994.798941127 u |
| Formula | C66H106O6 |
| InChI | InChI=1S/C66H106O6/c1-4-7-10-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-44-46-48-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-12-9-6-3)72-66(69)60-57-54-51-49-47-45-42-24-22-20-18-16-14-11-8-5-2/h7,10,15,17,21,23-24,26-27,29-30,32-33,35-36,38-39,41-43,46,48,63H,4-6,8-9,11-14,16,18-20,22,25,28,31,34,37,40,44-45,47,49-62H2,1-3H3/b10-7-,17-15-,23-21-,27-26-,30-29-,33-32-,36-35-,39-38-,42-24-,43-41-,48-46- |
| InChIKey | MEADZNMCSKCGOC-LXOLTKQVNA-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 | CCCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\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 |