| SpectraBase Compound ID | KcJETLplxX1 |
|---|---|
| InChI | InChI=1S/C43H89N2O6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-42(46)41(44-43(47)7-2)40-51-52(48,49)50-39-38-45(3,4)5/h41-42,46H,6-40H2,1-5H3,(H-,44,47,48,49) |
| InChIKey | FWZLQCDSOOASEQ-UHFFFAOYNA-N |
| Mol Weight | 761.2 g/mol |
| Molecular Formula | C43H89N2O6P |
| Exact Mass | 760.645826 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | C7vZVDwS8F3 |
|---|---|
| Name | SM 35:0;2O/3:0 |
| Classification | Sphingolipids [SP] |
| Comments | Sphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 760.645825586 u |
| Formula | C43H89N2O6P |
| InChI | InChI=1S/C43H89N2O6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-42(46)41(44-43(47)7-2)40-51-52(48,49)50-39-38-45(3,4)5/h41-42,46H,6-40H2,1-5H3,(H-,44,47,48,49) |
| InChIKey | FWZLQCDSOOASEQ-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |