| SpectraBase Compound ID | 9yowGnQdeS0 |
|---|---|
| InChI | InChI=1S/C69H121N2O7P/c1-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-44-46-49-52-55-58-61-68(72)70-66(65-77-79(74,75)76-64-63-71(4,5)6)67(60-57-54-51-48-45-42-26-23-20-17-14-11-8-2)78-69(73)62-59-56-53-50-47-43-27-24-21-18-15-12-9-3/h10,13,19,22,28-29,31-32,34-35,37-38,43,47,53,56-57,60,66-67H,7-9,11-12,14-18,20-21,23-27,30,33,36,39-42,44-46,48-52,54-55,58-59,61-65H2,1-6H3,(H-,70,72,74,75)/b13-10-,22-19-,29-28-,32-31-,35-34-,38-37-,47-43-,56-53+,60-57? |
| InChIKey | KXOKWKQQWCUDKM-JYZBLMETNA-N |
| Mol Weight | 1121.7 g/mol |
| Molecular Formula | C69H121N2O7P |
| Exact Mass | 1120.891141 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | F7j79kroTD1 |
|---|---|
| Name | SM 48:7;2O(FA 16:2) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1120.891141235 u |
| Formula | C69H121N2O7P |
| InChI | InChI=1S/C69H121N2O7P/c1-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-44-46-49-52-55-58-61-68(72)70-66(65-77-79(74,75)76-64-63-71(4,5)6)67(60-57-54-51-48-45-42-26-23-20-17-14-11-8-2)78-69(73)62-59-56-53-50-47-43-27-24-21-18-15-12-9-3/h10,13,19,22,28-29,31-32,34-35,37-38,43,47,53,56-57,60,66-67H,7-9,11-12,14-18,20-21,23-27,30,33,36,39-42,44-46,48-52,54-55,58-59,61-65H2,1-6H3,(H-,70,72,74,75)/b13-10-,22-19-,29-28-,32-31-,35-34-,38-37-,47-43-,56-53+,60-57? |
| InChIKey | KXOKWKQQWCUDKM-JYZBLMETNA-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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCC=CC(OC(=O)CC\C=C\C\C=C/CCCCCCCC)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC\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 |