| SpectraBase Compound ID | 4ZvKXH6Uh2x |
|---|---|
| InChI | InChI=1S/C64H113N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-35-36-38-41-44-47-50-53-56-63(67)65-61(60-72-74(69,70)71-59-58-66(4,5)6)62(55-52-49-46-43-40-27-24-21-18-15-12-9-3)73-64(68)57-54-51-48-45-42-39-37-34-31-29-26-23-20-17-14-11-8-2/h11,14,17,20,23,26,28-31,34,37,39,42,52,55,61-62H,7-10,12-13,15-16,18-19,21-22,24-25,27,32-33,35-36,38,40-41,43-51,53-54,56-60H2,1-6H3,(H-,65,67,69,70)/b14-11-,20-17+,26-23+,30-28+,31-29-,37-34+,42-39+,55-52? |
| InChIKey | QDNZOQSUUSTMCF-RDGRZTHXNA-N |
| Mol Weight | 1053.6 g/mol |
| Molecular Formula | C64H113N2O7P |
| Exact Mass | 1052.828541 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 | HKKiLDmRHf |
|---|---|
| Name | SM 39:2;2O(FA 20:6) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1052.828540978 u |
| Formula | C64H113N2O7P |
| InChI | InChI=1S/C64H113N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-35-36-38-41-44-47-50-53-56-63(67)65-61(60-72-74(69,70)71-59-58-66(4,5)6)62(55-52-49-46-43-40-27-24-21-18-15-12-9-3)73-64(68)57-54-51-48-45-42-39-37-34-31-29-26-23-20-17-14-11-8-2/h11,14,17,20,23,26,28-31,34,37,39,42,52,55,61-62H,7-10,12-13,15-16,18-19,21-22,24-25,27,32-33,35-36,38,40-41,43-51,53-54,56-60H2,1-6H3,(H-,65,67,69,70)/b14-11-,20-17+,26-23+,30-28+,31-29-,37-34+,42-39+,55-52? |
| InChIKey | QDNZOQSUUSTMCF-RDGRZTHXNA-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)CCCCC\C=C\C=C\C=C/C=C/C=C/C=C\CC)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC\C=C\CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |