| SpectraBase Compound ID | BGUu600e86 |
|---|---|
| InChI | InChI=1S/C56H101N2O7P/c1-7-10-13-16-19-22-25-27-28-29-30-31-34-37-40-43-46-49-56(60)65-54(47-44-41-38-35-33-26-23-20-17-14-11-8-2)53(52-64-66(61,62)63-51-50-58(4,5)6)57-55(59)48-45-42-39-36-32-24-21-18-15-12-9-3/h10,13,19,22,27-28,30-31,37,40,44,47,53-54H,7-9,11-12,14-18,20-21,23-26,29,32-36,38-39,41-43,45-46,48-52H2,1-6H3,(H-,57,59,61,62)/b13-10-,22-19-,28-27-,31-30-,40-37-,47-44? |
| InChIKey | XZMXGIFIODJVKF-WKNICNSGNA-N |
| Mol Weight | 945.4 g/mol |
| Molecular Formula | C56H101N2O7P |
| Exact Mass | 944.734641 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 2XlvemzOpX7 |
|---|---|
| Name | SM 31:1;2O(FA 20:5) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 944.734640591 u |
| Formula | C56H101N2O7P |
| InChI | InChI=1S/C56H101N2O7P/c1-7-10-13-16-19-22-25-27-28-29-30-31-34-37-40-43-46-49-56(60)65-54(47-44-41-38-35-33-26-23-20-17-14-11-8-2)53(52-64-66(61,62)63-51-50-58(4,5)6)57-55(59)48-45-42-39-36-32-24-21-18-15-12-9-3/h10,13,19,22,27-28,30-31,37,40,44,47,53-54H,7-9,11-12,14-18,20-21,23-26,29,32-36,38-39,41-43,45-46,48-52H2,1-6H3,(H-,57,59,61,62)/b13-10-,22-19-,28-27-,31-30-,40-37-,47-44? |
| InChIKey | XZMXGIFIODJVKF-WKNICNSGNA-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 | CCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C=CCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |