| SpectraBase Compound ID | CNyZBMEln1f |
|---|---|
| InChI | InChI=1S/C76H118O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-47-49-51-53-55-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-18-15-12-9-6-3)82-76(79)70-67-64-61-58-56-54-52-50-48-45-30-28-26-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-26,29-31,33-34,36-37,39-40,42-43,45-47,50,52,56,58,73H,4-6,9,12-15,18,21-22,27-28,32,35,38,41,44,48-49,51,53-55,57,59-72H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,26-24-,31-29-,34-33-,37-36-,40-39-,43-42-,45-30-,47-46-,52-50-,58-56- |
| InChIKey | LYPWNNOULRMNPW-XZUFAOGSNA-N |
| Mol Weight | 1127.8 g/mol |
| Molecular Formula | C76H118O6 |
| Exact Mass | 1126.892842 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 | 3F45KdNJ4mt |
|---|---|
| Name | TG 11:0_24:6_38:9 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1126.892841514 u |
| Formula | C76H118O6 |
| InChI | InChI=1S/C76H118O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-47-49-51-53-55-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-18-15-12-9-6-3)82-76(79)70-67-64-61-58-56-54-52-50-48-45-30-28-26-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-26,29-31,33-34,36-37,39-40,42-43,45-47,50,52,56,58,73H,4-6,9,12-15,18,21-22,27-28,32,35,38,41,44,48-49,51,53-55,57,59-72H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,26-24-,31-29-,34-33-,37-36-,40-39-,43-42-,45-30-,47-46-,52-50-,58-56- |
| InChIKey | LYPWNNOULRMNPW-XZUFAOGSNA-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 | CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\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)CCCC\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 |