| SpectraBase Compound ID | E6RQeAZZNqD |
|---|---|
| InChI | InChI=1S/C58H101N2O7P/c1-7-10-13-16-19-22-25-27-29-31-32-35-38-41-44-47-50-57(61)59-55(54-66-68(63,64)65-53-52-60(4,5)6)56(49-46-43-40-37-34-24-21-18-15-12-9-3)67-58(62)51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-2/h10,13,19-20,22-23,26-29,32,35,41,44,46,49,55-56H,7-9,11-12,14-18,21,24-25,30-31,33-34,36-40,42-43,45,47-48,50-54H2,1-6H3,(H-,59,61,63,64)/b13-10+,22-19+,23-20+,28-26+,29-27+,35-32+,44-41+,49-46? |
| InChIKey | CILAPVSCZQOIOY-FBOKYBRTNA-N |
| Mol Weight | 969.4 g/mol |
| Molecular Formula | C58H101N2O7P |
| Exact Mass | 968.734641 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | hDh90QydSW |
|---|---|
| Name | SM 35:6;2O(FA 18:2) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 968.734640591 u |
| Formula | C58H101N2O7P |
| InChI | InChI=1S/C58H101N2O7P/c1-7-10-13-16-19-22-25-27-29-31-32-35-38-41-44-47-50-57(61)59-55(54-66-68(63,64)65-53-52-60(4,5)6)56(49-46-43-40-37-34-24-21-18-15-12-9-3)67-58(62)51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-2/h10,13,19-20,22-23,26-29,32,35,41,44,46,49,55-56H,7-9,11-12,14-18,21,24-25,30-31,33-34,36-40,42-43,45,47-48,50-54H2,1-6H3,(H-,59,61,63,64)/b13-10+,22-19+,23-20+,28-26+,29-27+,35-32+,44-41+,49-46? |
| InChIKey | CILAPVSCZQOIOY-FBOKYBRTNA-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)CCCCCCCC\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 |