| SpectraBase Compound ID | DLyWtvNBKLj |
|---|---|
| InChI | InChI=1S/C77H130O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-50-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-49-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,48-49,54,56-57,59,63,65-66,68,74H,4-7,10,13-16,19,22-25,28-47,50-53,55,58,60-62,64,67,69-73H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,48-26-,49-27-,57-54-,59-56-,66-63-,68-65- |
| InChIKey | MTFNHHKVMOXFPG-BFNGKGHDNA-N |
| Mol Weight | 1151.9 g/mol |
| Molecular Formula | C77H130O6 |
| Exact Mass | 1150.986742 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | B7CRVSbw1aq |
|---|---|
| Name | TG 18:5_18:5_38:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1150.986741900 u |
| Formula | C77H130O6 |
| InChI | InChI=1S/C77H130O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-50-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-49-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,48-49,54,56-57,59,63,65-66,68,74H,4-7,10,13-16,19,22-25,28-47,50-53,55,58,60-62,64,67,69-73H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,48-26-,49-27-,57-54-,59-56-,66-63-,68-65- |
| InChIKey | MTFNHHKVMOXFPG-BFNGKGHDNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C\C=C/C\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 |