| SpectraBase Compound ID | 6d6MULZgoyS |
|---|---|
| InChI | InChI=1S/C72H129N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-41-42-44-46-49-52-55-58-61-64-71(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)65-62-59-56-53-50-47-45-43-40-33-31-29-26-23-20-17-14-11-8-2/h11,14,20,23,28-31,40,43,47,50,56,59-60,63,69-70H,7-10,12-13,15-19,21-22,24-27,32-39,41-42,44-46,48-49,51-55,57-58,61-62,64-68H2,1-6H3,(H-,73,75,77,78)/b14-11-,23-20-,30-28+,31-29-,43-40-,50-47-,59-56-,63-60? |
| InChIKey | BNCOUUSIAFWEGG-GMCZNIMXNA-N |
| Mol Weight | 1165.8 g/mol |
| Molecular Formula | C72H129N2O7P |
| Exact Mass | 1164.953741 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5jEa9Ycp00x |
|---|---|
| Name | SM 45:2;2O(FA 22:6) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1164.953741493 u |
| Formula | C72H129N2O7P |
| InChI | InChI=1S/C72H129N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-41-42-44-46-49-52-55-58-61-64-71(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)65-62-59-56-53-50-47-45-43-40-33-31-29-26-23-20-17-14-11-8-2/h11,14,20,23,28-31,40,43,47,50,56,59-60,63,69-70H,7-10,12-13,15-19,21-22,24-27,32-39,41-42,44-46,48-49,51-55,57-58,61-62,64-68H2,1-6H3,(H-,73,75,77,78)/b14-11-,23-20-,30-28+,31-29-,43-40-,50-47-,59-56-,63-60? |
| InChIKey | BNCOUUSIAFWEGG-GMCZNIMXNA-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+HCOO]- |
| SMILES | CCCCCCCCCCCCC=CC(OC(=O)CC\C=C/C\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)CCCCCCCCCCCCCCCCC\C=C\CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |