| SpectraBase Compound ID | DumTR5aSOn8 |
|---|---|
| InChI | InChI=1S/C72H119N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-71(75)73-69(68-80-82(77,78)79-67-66-74(4,5)6)70(63-60-57-54-51-48-27-24-21-18-15-12-9-3)81-72(76)65-62-59-56-53-50-47-45-42-31-29-26-23-20-17-14-11-8-2/h10-11,13-14,17,19-20,22-23,26,28-31,33-34,36-37,39-40,42,45,47,50,60,63,69-70H,7-9,12,15-16,18,21,24-25,27,32,35,38,41,43-44,46,48-49,51-59,61-62,64-68H2,1-6H3,(H-,73,75,77,78)/b13-10-,14-11-,20-17+,22-19-,26-23+,30-28-,31-29-,34-33-,37-36-,40-39-,45-42+,50-47+,63-60? |
| InChIKey | AEXPPVKKPOVTRX-MVUDEKNINA-N |
| Mol Weight | 1155.7 g/mol |
| Molecular Formula | C72H119N2O7P |
| Exact Mass | 1154.875491 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 | GjnzGhiFTQs |
|---|---|
| Name | SM 47:7;2O(FA 20:6) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1154.875491171 u |
| Formula | C72H119N2O7P |
| InChI | InChI=1S/C72H119N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-71(75)73-69(68-80-82(77,78)79-67-66-74(4,5)6)70(63-60-57-54-51-48-27-24-21-18-15-12-9-3)81-72(76)65-62-59-56-53-50-47-45-42-31-29-26-23-20-17-14-11-8-2/h10-11,13-14,17,19-20,22-23,26,28-31,33-34,36-37,39-40,42,45,47,50,60,63,69-70H,7-9,12,15-16,18,21,24-25,27,32,35,38,41,43-44,46,48-49,51-59,61-62,64-68H2,1-6H3,(H-,73,75,77,78)/b13-10-,14-11-,20-17+,22-19-,26-23+,30-28-,31-29-,34-33-,37-36-,40-39-,45-42+,50-47+,63-60? |
| InChIKey | AEXPPVKKPOVTRX-MVUDEKNINA-N |
| Ion Polarity | N |
| 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+CH3COO]- |
| SMILES | CCCCCCCCCCCCC=CC(OC(=O)CCCCC\C=C\C=C\C=C/C=C/C=C/C=C\CC)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC\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 |