| SpectraBase Compound ID | 8BKKrP4JN8l |
|---|---|
| InChI | InChI=1S/C68H123N2O7P/c1-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-67(71)69-65(64-76-78(73,74)75-63-62-70(4,5)6)66(59-56-53-50-47-44-27-24-21-18-15-12-9-3)77-68(72)61-58-55-52-49-46-42-26-23-20-17-14-11-8-2/h19,22,28-29,31-32,34-35,42,46,52,55-56,59,65-66H,7-18,20-21,23-27,30,33,36-41,43-45,47-51,53-54,57-58,60-64H2,1-6H3,(H-,69,71,73,74)/b22-19-,29-28-,32-31-,35-34-,46-42-,55-52+,59-56? |
| InChIKey | MGLLLSSUFTXENB-GHKQULLGNA-N |
| Mol Weight | 1111.7 g/mol |
| Molecular Formula | C68H123N2O7P |
| Exact Mass | 1110.906791 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8mB2CInQZZ8 |
|---|---|
| Name | SM 47:5;2O(FA 16:2) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1110.906791300 u |
| Formula | C68H123N2O7P |
| InChI | InChI=1S/C68H123N2O7P/c1-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-67(71)69-65(64-76-78(73,74)75-63-62-70(4,5)6)66(59-56-53-50-47-44-27-24-21-18-15-12-9-3)77-68(72)61-58-55-52-49-46-42-26-23-20-17-14-11-8-2/h19,22,28-29,31-32,34-35,42,46,52,55-56,59,65-66H,7-18,20-21,23-27,30,33,36-41,43-45,47-51,53-54,57-58,60-64H2,1-6H3,(H-,69,71,73,74)/b22-19-,29-28-,32-31-,35-34-,46-42-,55-52+,59-56? |
| InChIKey | MGLLLSSUFTXENB-GHKQULLGNA-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)CC\C=C\C\C=C/CCCCCCCC)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |