| SpectraBase Compound ID | 9O2J3Qq6AoD |
|---|---|
| InChI | InChI=1S/C70H117N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-41-42-44-47-50-53-56-59-62-69(73)71-67(66-78-80(75,76)77-65-64-72(4,5)6)68(61-58-55-52-49-46-27-24-21-18-15-12-9-3)79-70(74)63-60-57-54-51-48-45-43-40-31-29-26-23-20-17-14-11-8-2/h10-11,13-14,19-20,22-23,28-31,33-34,36-37,39,41,43,45,51,54,58,61,67-68H,7-9,12,15-18,21,24-27,32,35,38,40,42,44,46-50,52-53,55-57,59-60,62-66H2,1-6H3,(H-,71,73,75,76)/b13-10-,14-11-,22-19-,23-20-,30-28-,31-29-,34-33-,37-36-,41-39-,45-43-,54-51-,61-58? |
| InChIKey | TZIOENSKGAAWMF-ASAWLSCSNA-N |
| Mol Weight | 1129.7 g/mol |
| Molecular Formula | C70H117N2O7P |
| Exact Mass | 1128.859841 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6VQtDwtlfOj |
|---|---|
| Name | SM 45:7;2O(FA 20:5) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1128.859841106 u |
| Formula | C70H117N2O7P |
| InChI | InChI=1S/C70H117N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-41-42-44-47-50-53-56-59-62-69(73)71-67(66-78-80(75,76)77-65-64-72(4,5)6)68(61-58-55-52-49-46-27-24-21-18-15-12-9-3)79-70(74)63-60-57-54-51-48-45-43-40-31-29-26-23-20-17-14-11-8-2/h10-11,13-14,19-20,22-23,28-31,33-34,36-37,39,41,43,45,51,54,58,61,67-68H,7-9,12,15-18,21,24-27,32,35,38,40,42,44,46-50,52-53,55-57,59-60,62-66H2,1-6H3,(H-,71,73,75,76)/b13-10-,14-11-,22-19-,23-20-,30-28-,31-29-,34-33-,37-36-,41-39-,45-43-,54-51-,61-58? |
| InChIKey | TZIOENSKGAAWMF-ASAWLSCSNA-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)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)CCCCCCCC\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 |