| SpectraBase Compound ID | 5caFu54GzBJ |
|---|---|
| InChI | InChI=1S/C66H106O6/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-44-46-48-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-15-12-9-6-3)72-66(69)60-57-54-51-49-47-45-42-23-21-19-17-14-11-8-5-2/h7,10,16,18,22-24,26-27,29-30,32-33,35-36,38-39,41-43,46,48,63H,4-6,8-9,11-15,17,19-21,25,28,31,34,37,40,44-45,47,49-62H2,1-3H3/b10-7-,18-16-,24-22-,27-26-,30-29-,33-32-,36-35-,39-38-,42-23-,43-41-,48-46- |
| InChIKey | BJDBQFVSHCZLNA-XMPPSHRONA-N |
| Mol Weight | 995.6 g/mol |
| Molecular Formula | C66H106O6 |
| Exact Mass | 994.798941 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 7IwvNN77tEs |
|---|---|
| Name | TG 9:0_18:1_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/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-44-46-48-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-15-12-9-6-3)72-66(69)60-57-54-51-49-47-45-42-23-21-19-17-14-11-8-5-2/h7,10,16,18,22-24,26-27,29-30,32-33,35-36,38-39,41-43,46,48,63H,4-6,8-9,11-15,17,19-21,25,28,31,34,37,40,44-45,47,49-62H2,1-3H3/b10-7-,18-16-,24-22-,27-26-,30-29-,33-32-,36-35-,39-38-,42-23-,43-41-,48-46- |
| InChIKey | BJDBQFVSHCZLNA-XMPPSHRONA-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+NH4]+ |
| SMILES | CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCC)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 |