| SpectraBase Compound ID | EzL44lFd0HY |
|---|---|
| InChI | InChI=1S/C59H95N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-58(63)60-56(55-68-69(65,66)67-54-53-61(3,4)5)59(64)57(62)51-49-47-45-43-41-19-17-15-13-11-9-7-2/h7-10,14-17,20-21,23-24,26-27,29-30,32-33,35-36,38-39,42-45,56-57,59,62,64H,6,11-13,18-19,22,25,28,31,34,37,40-41,46-55H2,1-5H3,(H-,60,63,65,66)/b9-7+,10-8-,16-14-,17-15+,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,44-42-,45-43+ |
| InChIKey | HWVCWAOHWVYRRZ-VSGYKBKCNA-N |
| Mol Weight | 975.4 g/mol |
| Molecular Formula | C59H95N2O7P |
| Exact Mass | 974.68769 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3pdd3eKaxHZ |
|---|---|
| Name | SM 54:13;3O |
| Classification | Sphingolipids [SP] |
| Comments | Sphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 974.687690398 u |
| Formula | C59H95N2O7P |
| InChI | InChI=1S/C59H95N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-58(63)60-56(55-68-69(65,66)67-54-53-61(3,4)5)59(64)57(62)51-49-47-45-43-41-19-17-15-13-11-9-7-2/h7-10,14-17,20-21,23-24,26-27,29-30,32-33,35-36,38-39,42-45,56-57,59,62,64H,6,11-13,18-19,22,25,28,31,34,37,40-41,46-55H2,1-5H3,(H-,60,63,65,66)/b9-7+,10-8-,16-14-,17-15+,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,44-42-,45-43+ |
| InChIKey | HWVCWAOHWVYRRZ-VSGYKBKCNA-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/CCCCC(=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 |