| SpectraBase Compound ID | DsBAPQWHQmX |
|---|---|
| InChI | InChI=1S/C68H119N2O7P/c1-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-41-43-46-49-52-55-58-61-68(72)77-66(59-56-53-50-47-44-24-21-18-15-12-9-3)65(64-76-78(73,74)75-63-62-70(4,5)6)69-67(71)60-57-54-51-48-45-42-40-30-28-26-23-20-17-14-11-8-2/h11,14,19-20,22-23,27-30,32-33,42,45,51,54,56,59,65-66H,7-10,12-13,15-18,21,24-26,31,34-41,43-44,46-50,52-53,55,57-58,60-64H2,1-6H3,(H-,69,71,73,74)/b14-11+,22-19-,23-20+,29-27-,30-28+,33-32-,45-42+,54-51+,59-56? |
| InChIKey | ACPFLLXUPXMCRJ-XMADPSBINA-N |
| Mol Weight | 1107.7 g/mol |
| Molecular Formula | C68H119N2O7P |
| Exact Mass | 1106.875491 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | I31rxMjn3kx |
|---|---|
| Name | SM 35:6;2O(FA 28:3) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1106.875491171 u |
| Formula | C68H119N2O7P |
| InChI | InChI=1S/C68H119N2O7P/c1-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-41-43-46-49-52-55-58-61-68(72)77-66(59-56-53-50-47-44-24-21-18-15-12-9-3)65(64-76-78(73,74)75-63-62-70(4,5)6)69-67(71)60-57-54-51-48-45-42-40-30-28-26-23-20-17-14-11-8-2/h11,14,19-20,22-23,27-30,32-33,42,45,51,54,56,59,65-66H,7-10,12-13,15-18,21,24-26,31,34-41,43-44,46-50,52-53,55,57-58,60-64H2,1-6H3,(H-,69,71,73,74)/b14-11+,22-19-,23-20+,29-27-,30-28+,33-32-,45-42+,54-51+,59-56? |
| InChIKey | ACPFLLXUPXMCRJ-XMADPSBINA-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 | CCCCCCCCCCCC=CC(OC(=O)CCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CC\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 |