| SpectraBase Compound ID | 1qZJbzOs6hq |
|---|---|
| InChI | InChI=1S/C71H127N2O7P/c1-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-63-70(74)72-68(67-79-81(76,77)78-66-65-73(4,5)6)69(62-59-56-53-50-47-44-27-24-21-18-15-12-9-3)80-71(75)64-61-58-55-52-49-46-42-29-26-23-20-17-14-11-8-2/h10,13,19-20,22-23,26,28-30,32-33,35-36,59,62,68-69H,7-9,11-12,14-18,21,24-25,27,31,34,37-58,60-61,63-67H2,1-6H3,(H-,72,74,76,77)/b13-10-,22-19-,23-20+,29-26+,30-28-,33-32-,36-35-,62-59? |
| InChIKey | NDKMCLBDNRFHSL-BEJVRBCVNA-N |
| Mol Weight | 1151.8 g/mol |
| Molecular Formula | C71H127N2O7P |
| Exact Mass | 1150.938091 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4zusaaItKdo |
|---|---|
| Name | SM 48:6;2O(FA 18:2) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1150.938091428 u |
| Formula | C71H127N2O7P |
| InChI | InChI=1S/C71H127N2O7P/c1-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-63-70(74)72-68(67-79-81(76,77)78-66-65-73(4,5)6)69(62-59-56-53-50-47-44-27-24-21-18-15-12-9-3)80-71(75)64-61-58-55-52-49-46-42-29-26-23-20-17-14-11-8-2/h10,13,19-20,22-23,26,28-30,32-33,35-36,59,62,68-69H,7-9,11-12,14-18,21,24-25,27,31,34,37-58,60-61,63-67H2,1-6H3,(H-,72,74,76,77)/b13-10-,22-19-,23-20+,29-26+,30-28-,33-32-,36-35-,62-59? |
| InChIKey | NDKMCLBDNRFHSL-BEJVRBCVNA-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 | CCCCCCCCCCCCCC=CC(OC(=O)CCCCCCCC\C=C\C=C\CCCCC)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\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 |