| SpectraBase Compound ID | KTuS6RtsHbw |
|---|---|
| InChI | InChI=1S/C52H97N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-33-35-37-39-41-43-45-51(55)50(49-60-61(57,58)59-48-47-54(3,4)5)53-52(56)46-44-42-40-38-36-34-31-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,31,36,38,42,44,50-51,55H,6-8,10,12-14,16,18-20,22-30,32-35,37,39-41,43,45-49H2,1-5H3,(H-,53,56,57,58)/b11-9-,17-15-,31-21-,38-36-,44-42- |
| InChIKey | XQRHXJABMUCCFS-FOLUEPBANA-N |
| Mol Weight | 877.3 g/mol |
| Molecular Formula | C52H97N2O6P |
| Exact Mass | 876.708426 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 28y3Kw3bv0i |
|---|---|
| Name | SM 29:0;2O/18:5 |
| Classification | Sphingolipids [SP] |
| Comments | Sphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 876.708425843 u |
| Formula | C52H97N2O6P |
| InChI | InChI=1S/C52H97N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-33-35-37-39-41-43-45-51(55)50(49-60-61(57,58)59-48-47-54(3,4)5)53-52(56)46-44-42-40-38-36-34-31-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,31,36,38,42,44,50-51,55H,6-8,10,12-14,16,18-20,22-30,32-35,37,39-41,43,45-49H2,1-5H3,(H-,53,56,57,58)/b11-9-,17-15-,31-21-,38-36-,44-42- |
| InChIKey | XQRHXJABMUCCFS-FOLUEPBANA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(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 |