| SpectraBase Compound ID | JyCnK41R8i7 |
|---|---|
| InChI | InChI=1S/C57H99N2O7P/c1-7-10-13-16-19-22-25-26-27-28-29-30-31-32-35-38-41-44-47-50-57(61)66-55(48-45-42-39-36-33-23-20-17-14-11-8-2)54(53-65-67(62,63)64-52-51-59(4,5)6)58-56(60)49-46-43-40-37-34-24-21-18-15-12-9-3/h10,13,18-19,21-22,26-27,29-30,32,35,41,44-45,48,54-55H,7-9,11-12,14-17,20,23-25,28,31,33-34,36-40,42-43,46-47,49-53H2,1-6H3,(H-,58,60,62,63)/b13-10-,21-18-,22-19-,27-26-,30-29-,35-32-,44-41-,48-45? |
| InChIKey | MKYHWSQCNWDPEN-OTJSHOKJNA-N |
| Mol Weight | 955.4 g/mol |
| Molecular Formula | C57H99N2O7P |
| Exact Mass | 954.718991 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HrqPVqA3gkP |
|---|---|
| Name | SM 30:2;2O(FA 22:6) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 954.718990527 u |
| Formula | C57H99N2O7P |
| InChI | InChI=1S/C57H99N2O7P/c1-7-10-13-16-19-22-25-26-27-28-29-30-31-32-35-38-41-44-47-50-57(61)66-55(48-45-42-39-36-33-23-20-17-14-11-8-2)54(53-65-67(62,63)64-52-51-59(4,5)6)58-56(60)49-46-43-40-37-34-24-21-18-15-12-9-3/h10,13,18-19,21-22,26-27,29-30,32,35,41,44-45,48,54-55H,7-9,11-12,14-17,20,23-25,28,31,33-34,36-40,42-43,46-47,49-53H2,1-6H3,(H-,58,60,62,63)/b13-10-,21-18-,22-19-,27-26-,30-29-,35-32-,44-41-,48-45? |
| InChIKey | MKYHWSQCNWDPEN-OTJSHOKJNA-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 | CCCCCCCCCCCC=CC(OC(=O)CC\C=C/C\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)CCCCCCC\C=C/CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |