| SpectraBase Compound ID | JUDWPw3NDup |
|---|---|
| InChI | InChI=1S/C77H122O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-50-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-49-30-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-29-26-23-20-17-14-11-8-5-2/h7,10,16,19-21,23-25,28-30,32-33,35-36,38-39,41-42,44-45,47-50,55,58,74H,4-6,8-9,11-15,17-18,22,26-27,31,34,37,40,43,46,51-54,56-57,59-73H2,1-3H3/b10-7-,19-16-,23-20-,24-21-,28-25-,33-32-,36-35-,39-38-,42-41-,45-44-,48-29-,49-30-,50-47-,58-55- |
| InChIKey | XOQRJJCWPXLHTR-IDGRBAOINA-N |
| Mol Weight | 1143.8 g/mol |
| Molecular Formula | C77H122O6 |
| Exact Mass | 1142.924142 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 | Ep4WNWfnPZU |
|---|---|
| Name | TG 19:2_19:2_36:10 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1142.924141642 u |
| Formula | C77H122O6 |
| InChI | InChI=1S/C77H122O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-50-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-49-30-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-29-26-23-20-17-14-11-8-5-2/h7,10,16,19-21,23-25,28-30,32-33,35-36,38-39,41-42,44-45,47-50,55,58,74H,4-6,8-9,11-15,17-18,22,26-27,31,34,37,40,43,46,51-54,56-57,59-73H2,1-3H3/b10-7-,19-16-,23-20-,24-21-,28-25-,33-32-,36-35-,39-38-,42-41-,45-44-,48-29-,49-30-,50-47-,58-55- |
| InChIKey | XOQRJJCWPXLHTR-IDGRBAOINA-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 | CCCCCC\C=C/C\C=C/CCCCCCCC(=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)CCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |