| SpectraBase Compound ID | G1JLozynYjg |
|---|---|
| InChI | InChI=1S/C31H65N2O6P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-24-30(34)29(32-31(35)25-23-11-9-7-2)28-39-40(36,37)38-27-26-33(3,4)5/h29-30,34H,6-28H2,1-5H3,(H-,32,35,36,37) |
| InChIKey | GPTGBXIDGSWPLS-UHFFFAOYNA-N |
| Mol Weight | 592.8 g/mol |
| Molecular Formula | C31H65N2O6P |
| Exact Mass | 592.458025 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 7KoXHI1BGB4 |
|---|---|
| Name | SM 19:0;2O/7:0 |
| Classification | Sphingolipids [SP] |
| Comments | Sphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 592.458024813 u |
| Formula | C31H65N2O6P |
| InChI | InChI=1S/C31H65N2O6P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-24-30(34)29(32-31(35)25-23-11-9-7-2)28-39-40(36,37)38-27-26-33(3,4)5/h29-30,34H,6-28H2,1-5H3,(H-,32,35,36,37) |
| InChIKey | GPTGBXIDGSWPLS-UHFFFAOYNA-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+HCOO]- |
| SMILES | CCCCCCCCCCCCCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |