| SpectraBase Compound ID | 3IbMcfOSBDa |
|---|---|
| InChI | InChI=1S/C72H131N2O7P/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/h11,14,20,23,28-31,45,47,53,56,60,63,69-70H,7-10,12-13,15-19,21-22,24-27,32-44,46,48-52,54-55,57-59,61-62,64-68H2,1-6H3,(H-,73,75,77,78)/b14-11-,23-20-,30-28+,31-29-,47-45-,56-53-,63-60? |
| InChIKey | BVWDDXMMNKGBJL-GGNCGEBTNA-N |
| Mol Weight | 1167.8 g/mol |
| Molecular Formula | C72H131N2O7P |
| Exact Mass | 1166.969392 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FbhODrFxwm6 |
|---|---|
| Name | SM 47:2;2O(FA 20:5) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1166.969391557 u |
| Formula | C72H131N2O7P |
| InChI | InChI=1S/C72H131N2O7P/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/h11,14,20,23,28-31,45,47,53,56,60,63,69-70H,7-10,12-13,15-19,21-22,24-27,32-44,46,48-52,54-55,57-59,61-62,64-68H2,1-6H3,(H-,73,75,77,78)/b14-11-,23-20-,30-28+,31-29-,47-45-,56-53-,63-60? |
| InChIKey | BVWDDXMMNKGBJL-GGNCGEBTNA-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+H]+ |
| SMILES | CCCCCCCCCCCCC=CC(OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC\C=C\CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |