| SpectraBase Compound ID | DKOY3HkfLBj |
|---|---|
| InChI | InChI=1S/C70H119N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-35-36-37-39-41-43-45-48-51-54-57-60-63-70(74)79-68(61-58-55-52-49-46-27-24-21-18-15-12-9-3)67(66-78-80(75,76)77-65-64-72(4,5)6)71-69(73)62-59-56-53-50-47-44-42-40-38-33-31-29-26-23-20-17-14-11-8-2/h11,14,19-20,22-23,28-31,34-35,37-40,44,47,53,56,58,61,67-68H,7-10,12-13,15-18,21,24-27,32-33,36,41-43,45-46,48-52,54-55,57,59-60,62-66H2,1-6H3,(H-,71,73,75,76)/b14-11-,22-19-,23-20-,30-28-,31-29-,35-34-,39-37-,40-38-,47-44-,56-53-,61-58? |
| InChIKey | MSKJGSUIWGKDRP-VFGHRPFPNA-N |
| Mol Weight | 1131.7 g/mol |
| Molecular Formula | C70H119N2O7P |
| Exact Mass | 1130.875491 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EkqiBaIFfNK |
|---|---|
| Name | SM 39:7;2O(FA 26:4) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1130.875491171 u |
| Formula | C70H119N2O7P |
| InChI | InChI=1S/C70H119N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-35-36-37-39-41-43-45-48-51-54-57-60-63-70(74)79-68(61-58-55-52-49-46-27-24-21-18-15-12-9-3)67(66-78-80(75,76)77-65-64-72(4,5)6)71-69(73)62-59-56-53-50-47-44-42-40-38-33-31-29-26-23-20-17-14-11-8-2/h11,14,19-20,22-23,28-31,34-35,37-40,44,47,53,56,58,61,67-68H,7-10,12-13,15-18,21,24-27,32-33,36,41-43,45-46,48-52,54-55,57,59-60,62-66H2,1-6H3,(H-,71,73,75,76)/b14-11-,22-19-,23-20-,30-28-,31-29-,35-34-,39-37-,40-38-,47-44-,56-53-,61-58? |
| InChIKey | MSKJGSUIWGKDRP-VFGHRPFPNA-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)CCCCCCCCC\C=C/C\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/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |