| SpectraBase Compound ID | 7xJP8LbcdFQ |
|---|---|
| InChI | InChI=1S/C42H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,32,34,40-41,45H,6-7,9,11-13,15,17-19,21,23-25,27,29-31,33,35-39H2,1-5H3,(H-,43,46,47,48)/b10-8-,16-14-,22-20-,28-26-,34-32- |
| InChIKey | QBUJYYGRTGWALO-WARBFJPKNA-N |
| Mol Weight | 737.1 g/mol |
| Molecular Formula | C42H77N2O6P |
| Exact Mass | 736.551925 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1a0Tf6evXQz |
|---|---|
| Name | SM 19:0;2O/18:5 |
| Classification | Sphingolipids [SP] |
| Comments | Sphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 736.551925199 u |
| Formula | C42H77N2O6P |
| InChI | InChI=1S/C42H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,32,34,40-41,45H,6-7,9,11-13,15,17-19,21,23-25,27,29-31,33,35-39H2,1-5H3,(H-,43,46,47,48)/b10-8-,16-14-,22-20-,28-26-,34-32- |
| InChIKey | QBUJYYGRTGWALO-WARBFJPKNA-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 | CCCCCCCCCCCCCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)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 |