| SpectraBase Compound ID | 9DQj1gjbk44 |
|---|---|
| InChI | InChI=1S/C75H133N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-67-74(78)76-72(71-83-85(80,81)82-70-69-77(4,5)6)73(66-63-60-57-54-51-48-27-24-21-18-15-12-9-3)84-75(79)68-65-62-59-56-53-50-47-45-42-33-31-29-26-23-20-17-14-11-8-2/h11,14,19-20,22-23,28-31,42,45,50,53,59,62-63,66,72-73H,7-10,12-13,15-18,21,24-27,32-41,43-44,46-49,51-52,54-58,60-61,64-65,67-71H2,1-6H3,(H-,76,78,80,81)/b14-11-,22-19-,23-20-,30-28-,31-29-,45-42-,53-50-,62-59-,66-63? |
| InChIKey | SYIIFJHMZMOBBW-KMOGVUPYNA-N |
| Mol Weight | 1205.9 g/mol |
| Molecular Formula | C75H133N2O7P |
| Exact Mass | 1204.985042 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EcJnIdRu1KE |
|---|---|
| Name | SM 48:3;2O(FA 22:6) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1204.985041622 u |
| Formula | C75H133N2O7P |
| InChI | InChI=1S/C75H133N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-67-74(78)76-72(71-83-85(80,81)82-70-69-77(4,5)6)73(66-63-60-57-54-51-48-27-24-21-18-15-12-9-3)84-75(79)68-65-62-59-56-53-50-47-45-42-33-31-29-26-23-20-17-14-11-8-2/h11,14,19-20,22-23,28-31,42,45,50,53,59,62-63,66,72-73H,7-10,12-13,15-18,21,24-27,32-41,43-44,46-49,51-52,54-58,60-61,64-65,67-71H2,1-6H3,(H-,76,78,80,81)/b14-11-,22-19-,23-20-,30-28-,31-29-,45-42-,53-50-,62-59-,66-63? |
| InChIKey | SYIIFJHMZMOBBW-KMOGVUPYNA-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)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)CCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |