| SpectraBase Compound ID | 2PmNuAx2ZE4 |
|---|---|
| InChI | InChI=1S/C60H101N2O7P/c1-7-10-13-16-19-22-25-28-29-30-31-32-33-35-37-40-43-46-49-52-59(63)61-57(56-68-70(65,66)67-55-54-62(4,5)6)58(51-48-45-42-39-36-27-24-21-18-15-12-9-3)69-60(64)53-50-47-44-41-38-34-26-23-20-17-14-11-8-2/h10-11,13-14,17,19-20,22-23,26,28-29,31-32,35,37,43,46,48,51,57-58H,7-9,12,15-16,18,21,24-25,27,30,33-34,36,38-42,44-45,47,49-50,52-56H2,1-6H3,(H-,61,63,65,66)/b13-10-,14-11+,20-17+,22-19-,26-23-,29-28-,32-31-,37-35-,46-43-,51-48? |
| InChIKey | WMIOGRMKECNTIF-HLSZNWLONA-N |
| Mol Weight | 993.4 g/mol |
| Molecular Formula | C60H101N2O7P |
| Exact Mass | 992.734641 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FbXYznhndOo |
|---|---|
| Name | SM 39:7;2O(FA 16:3) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 992.734640591 u |
| Formula | C60H101N2O7P |
| InChI | InChI=1S/C60H101N2O7P/c1-7-10-13-16-19-22-25-28-29-30-31-32-33-35-37-40-43-46-49-52-59(63)61-57(56-68-70(65,66)67-55-54-62(4,5)6)58(51-48-45-42-39-36-27-24-21-18-15-12-9-3)69-60(64)53-50-47-44-41-38-34-26-23-20-17-14-11-8-2/h10-11,13-14,17,19-20,22-23,26,28-29,31-32,35,37,43,46,48,51,57-58H,7-9,12,15-16,18,21,24-25,27,30,33-34,36,38-42,44-45,47,49-50,52-56H2,1-6H3,(H-,61,63,65,66)/b13-10-,14-11+,20-17+,22-19-,26-23-,29-28-,32-31-,37-35-,46-43-,51-48? |
| InChIKey | WMIOGRMKECNTIF-HLSZNWLONA-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 | CCCCCCCCCCCCC=CC(OC(=O)CCCCCCC\C=C/C=C/C=C/CC)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CC\C=C/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 |