| SpectraBase Compound ID | LmNstbeCFL |
|---|---|
| InChI | InChI=1S/C75H114O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-42-43-45-47-49-51-53-55-57-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-12-9-6-3)81-75(78)69-66-63-60-58-56-54-52-50-48-46-44-41-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-24,27-30,33-34,36-37,39-41,43-45,48-51,54,56,72H,4-6,9,12-14,19-20,25-26,31-32,35,38,42,46-47,52-53,55,57-71H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,23-21-,24-22-,29-27-,30-28-,34-33-,37-36-,40-39-,44-41-,45-43-,50-48-,51-49-,56-54- |
| InChIKey | BTUUOVRRVRYKRJ-DBVLCJGXNA-N |
| Mol Weight | 1111.7 g/mol |
| Molecular Formula | C75H114O6 |
| Exact Mass | 1110.861541 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3k9YLiizdwN |
|---|---|
| Name | TG 8:0_28:7_36:9 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1110.861541385 u |
| Formula | C75H114O6 |
| InChI | InChI=1S/C75H114O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-42-43-45-47-49-51-53-55-57-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-12-9-6-3)81-75(78)69-66-63-60-58-56-54-52-50-48-46-44-41-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-24,27-30,33-34,36-37,39-41,43-45,48-51,54,56,72H,4-6,9,12-14,19-20,25-26,31-32,35,38,42,46-47,52-53,55,57-71H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,23-21-,24-22-,29-27-,30-28-,34-33-,37-36-,40-39-,44-41-,45-43-,50-48-,51-49-,56-54- |
| InChIKey | BTUUOVRRVRYKRJ-DBVLCJGXNA-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(=O)OCC(COC(=O)CCCCCCC\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)OC(=O)CCCCC\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 |