| SpectraBase Compound ID | CuwOeHCSxdx |
|---|---|
| InChI | InChI=1S/C61H99N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-60(65)62-58(57-70-71(67,68)69-56-55-63(3,4)5)61(66)59(64)53-51-49-47-45-43-19-17-15-13-11-9-7-2/h7-10,14-17,20-21,23-24,26-27,29-30,32-33,35-36,38-39,41-42,45,47,58-59,61,64,66H,6,11-13,18-19,22,25,28,31,34,37,40,43-44,46,48-57H2,1-5H3,(H-,62,65,67,68)/b9-7+,10-8-,16-14-,17-15+,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41-,47-45+ |
| InChIKey | CFNFBUYWTLZNNA-DZNVRGJZNA-N |
| Mol Weight | 1003.4 g/mol |
| Molecular Formula | C61H99N2O7P |
| Exact Mass | 1002.718991 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6hMCsGAI1el |
|---|---|
| Name | SM 56:13;3O |
| Classification | Sphingolipids [SP] |
| Comments | Sphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1002.718990527 u |
| Formula | C61H99N2O7P |
| InChI | InChI=1S/C61H99N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-60(65)62-58(57-70-71(67,68)69-56-55-63(3,4)5)61(66)59(64)53-51-49-47-45-43-19-17-15-13-11-9-7-2/h7-10,14-17,20-21,23-24,26-27,29-30,32-33,35-36,38-39,41-42,45,47,58-59,61,64,66H,6,11-13,18-19,22,25,28,31,34,37,40,43-44,46,48-57H2,1-5H3,(H-,62,65,67,68)/b9-7+,10-8-,16-14-,17-15+,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41-,47-45+ |
| InChIKey | CFNFBUYWTLZNNA-DZNVRGJZNA-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/CCCCCCC(=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 |