| SpectraBase Compound ID | JeASWL7iZKu |
|---|---|
| InChI | InChI=1S/C68H123N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-39-40-42-45-48-51-54-57-60-67(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)61-58-55-52-49-46-43-41-38-31-29-26-23-20-17-14-11-8-2/h11,14,20,23,28-31,41,43,49,52,56,59,65-66H,7-10,12-13,15-19,21-22,24-27,32-40,42,44-48,50-51,53-55,57-58,60-64H2,1-6H3,(H-,69,71,73,74)/b14-11-,23-20-,30-28+,31-29-,43-41-,52-49-,59-56? |
| InChIKey | ZBTYWLPJZVGKNO-AAWWTROMNA-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 | 8rZOw4y2CUo |
|---|---|
| Name | SM 43:2;2O(FA 20:5) |
| 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/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-39-40-42-45-48-51-54-57-60-67(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)61-58-55-52-49-46-43-41-38-31-29-26-23-20-17-14-11-8-2/h11,14,20,23,28-31,41,43,49,52,56,59,65-66H,7-10,12-13,15-19,21-22,24-27,32-40,42,44-48,50-51,53-55,57-58,60-64H2,1-6H3,(H-,69,71,73,74)/b14-11-,23-20-,30-28+,31-29-,43-41-,52-49-,59-56? |
| InChIKey | ZBTYWLPJZVGKNO-AAWWTROMNA-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)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)CCCCCCCCCCCCCCC\C=C\CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |