| SpectraBase Compound ID | EoVwQACi1tN |
|---|---|
| InChI | InChI=1S/C77H118O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-35-36-37-38-39-40-41-43-44-46-48-50-52-54-56-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-15-12-9-6-3)83-77(80)71-68-65-62-59-57-55-53-51-49-47-45-42-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-25,28-31,34-35,37-38,40-42,44-46,49-52,56,58,74H,4-6,9,12-15,20-21,26-27,32-33,36,39,43,47-48,53-55,57,59-73H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,25-23-,30-28-,31-29-,35-34-,38-37-,41-40-,45-42-,46-44-,51-49-,52-50-,58-56- |
| InChIKey | DQAHWSDFYDBECP-OBARFXKBNA-N |
| Mol Weight | 1139.8 g/mol |
| Molecular Formula | C77H118O6 |
| Exact Mass | 1138.892842 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EbRnNylWoKA |
|---|---|
| Name | TG 10:0_28:6_36:10 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1138.892841514 u |
| Formula | C77H118O6 |
| InChI | InChI=1S/C77H118O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-35-36-37-38-39-40-41-43-44-46-48-50-52-54-56-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-15-12-9-6-3)83-77(80)71-68-65-62-59-57-55-53-51-49-47-45-42-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-25,28-31,34-35,37-38,40-42,44-46,49-52,56,58,74H,4-6,9,12-15,20-21,26-27,32-33,36,39,43,47-48,53-55,57,59-73H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,25-23-,30-28-,31-29-,35-34-,38-37-,41-40-,45-42-,46-44-,51-49-,52-50-,58-56- |
| InChIKey | DQAHWSDFYDBECP-OBARFXKBNA-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 | CCCCCCCCCC(=O)OCC(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)OC(=O)CCCCCCCC\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 |