| SpectraBase Compound ID | IFMItVrDXGr |
|---|---|
| InChI | InChI=1S/C63H101N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-62(67)64-60(59-72-73(69,70)71-58-57-65(3,4)5)63(68)61(66)55-53-51-49-47-45-19-17-15-13-11-9-7-2/h7-10,14-17,20-21,23-24,26-27,29-30,32-33,35-36,38-39,41-42,44,46-47,49,60-61,63,66,68H,6,11-13,18-19,22,25,28,31,34,37,40,43,45,48,50-59H2,1-5H3,(H-,64,67,69,70)/b9-7+,10-8-,16-14-,17-15+,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41-,46-44-,49-47+ |
| InChIKey | CPYVEKRAWNSGPW-KIZYHDRYNA-N |
| Mol Weight | 1029.5 g/mol |
| Molecular Formula | C63H101N2O7P |
| Exact Mass | 1028.734641 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 | 841fGdsTJoK |
|---|---|
| Name | SM 58:14;3O |
| Classification | Sphingolipids [SP] |
| Comments | Sphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1028.734640591 u |
| Formula | C63H101N2O7P |
| InChI | InChI=1S/C63H101N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-62(67)64-60(59-72-73(69,70)71-58-57-65(3,4)5)63(68)61(66)55-53-51-49-47-45-19-17-15-13-11-9-7-2/h7-10,14-17,20-21,23-24,26-27,29-30,32-33,35-36,38-39,41-42,44,46-47,49,60-61,63,66,68H,6,11-13,18-19,22,25,28,31,34,37,40,43,45,48,50-59H2,1-5H3,(H-,64,67,69,70)/b9-7+,10-8-,16-14-,17-15+,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41-,46-44-,49-47+ |
| InChIKey | CPYVEKRAWNSGPW-KIZYHDRYNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)C(O)CCC\C=C\CC\C=C\CC\C=C\C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |