| SpectraBase Compound ID | 6vK2bje80Qk |
|---|---|
| InChI | InChI=1S/C73H123N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-43-44-47-50-53-56-59-62-65-72(76)74-70(69-81-83(78,79)80-68-67-75(4,5)6)71(64-61-58-55-52-49-46-27-24-21-18-15-12-9-3)82-73(77)66-63-60-57-54-51-48-45-42-31-29-26-23-20-17-14-11-8-2/h10-11,13-14,19-20,22-23,28-31,33-34,36-37,39-40,45,48,54,57,61,64,70-71H,7-9,12,15-18,21,24-27,32,35,38,41-44,46-47,49-53,55-56,58-60,62-63,65-69H2,1-6H3,(H-,74,76,78,79)/b13-10-,14-11-,22-19-,23-20-,30-28-,31-29-,34-33-,37-36-,40-39-,48-45-,57-54-,64-61? |
| InChIKey | BSFLBRDTZOPWAP-XTFABZDONA-N |
| Mol Weight | 1171.8 g/mol |
| Molecular Formula | C73H123N2O7P |
| Exact Mass | 1170.906791 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BP38k6VzGkV |
|---|---|
| Name | SM 48:7;2O(FA 20:5) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1170.906791300 u |
| Formula | C73H123N2O7P |
| InChI | InChI=1S/C73H123N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-43-44-47-50-53-56-59-62-65-72(76)74-70(69-81-83(78,79)80-68-67-75(4,5)6)71(64-61-58-55-52-49-46-27-24-21-18-15-12-9-3)82-73(77)66-63-60-57-54-51-48-45-42-31-29-26-23-20-17-14-11-8-2/h10-11,13-14,19-20,22-23,28-31,33-34,36-37,39-40,45,48,54,57,61,64,70-71H,7-9,12,15-18,21,24-27,32,35,38,41-44,46-47,49-53,55-56,58-60,62-63,65-69H2,1-6H3,(H-,74,76,78,79)/b13-10-,14-11-,22-19-,23-20-,30-28-,31-29-,34-33-,37-36-,40-39-,48-45-,57-54-,64-61? |
| InChIKey | BSFLBRDTZOPWAP-XTFABZDONA-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=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)CCCCCCCCCC\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 |