| SpectraBase Compound ID | LVtO6n9hBdF |
|---|---|
| InChI | InChI=1S/C66H113N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-37-38-40-43-46-49-52-55-58-65(69)67-63(62-74-76(71,72)73-61-60-68(4,5)6)64(57-54-51-48-45-42-27-24-21-18-15-12-9-3)75-66(70)59-56-53-50-47-44-41-39-36-31-29-26-23-20-17-14-11-8-2/h11,14,17,19-20,22-23,26,28-31,33-34,36,39,41,44,54,57,63-64H,7-10,12-13,15-16,18,21,24-25,27,32,35,37-38,40,42-43,45-53,55-56,58-62H2,1-6H3,(H-,67,69,71,72)/b14-11-,20-17+,22-19-,26-23+,30-28-,31-29-,34-33-,39-36+,44-41+,57-54? |
| InChIKey | BZOQGGVWAVRSGG-MUDCNQSPNA-N |
| Mol Weight | 1077.6 g/mol |
| Molecular Formula | C66H113N2O7P |
| Exact Mass | 1076.828541 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ARlUO6zyrsk |
|---|---|
| Name | SM 41:4;2O(FA 20:6) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1076.828540978 u |
| Formula | C66H113N2O7P |
| InChI | InChI=1S/C66H113N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-37-38-40-43-46-49-52-55-58-65(69)67-63(62-74-76(71,72)73-61-60-68(4,5)6)64(57-54-51-48-45-42-27-24-21-18-15-12-9-3)75-66(70)59-56-53-50-47-44-41-39-36-31-29-26-23-20-17-14-11-8-2/h11,14,17,19-20,22-23,26,28-31,33-34,36,39,41,44,54,57,63-64H,7-10,12-13,15-16,18,21,24-25,27,32,35,37-38,40,42-43,45-53,55-56,58-62H2,1-6H3,(H-,67,69,71,72)/b14-11-,20-17+,22-19-,26-23+,30-28-,31-29-,34-33-,39-36+,44-41+,57-54? |
| InChIKey | BZOQGGVWAVRSGG-MUDCNQSPNA-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)CCCCC\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/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |