| SpectraBase Compound ID | IW6n1OPX2CQ |
|---|---|
| InChI | InChI=1S/C68H117N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-35-37-38-40-42-45-48-51-54-57-60-67(71)69-65(64-76-78(73,74)75-63-62-70(4,5)6)66(59-56-53-50-47-44-27-24-21-18-15-12-9-3)77-68(72)61-58-55-52-49-46-43-41-39-36-33-31-29-26-23-20-17-14-11-8-2/h11,14,19-20,22-23,28-31,34-36,39,43,46,52,55-56,59,65-66H,7-10,12-13,15-18,21,24-27,32-33,37-38,40-42,44-45,47-51,53-54,57-58,60-64H2,1-6H3,(H-,69,71,73,74)/b14-11-,22-19-,23-20-,30-28-,31-29-,35-34-,39-36-,46-43-,55-52-,59-56? |
| InChIKey | IWQLQUFWPRUBTD-PVOMGKQJNA-N |
| Mol Weight | 1105.7 g/mol |
| Molecular Formula | C68H117N2O7P |
| Exact Mass | 1104.859841 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3wXkaS0PJ9X |
|---|---|
| Name | SM 41:4;2O(FA 22:6) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1104.859841106 u |
| Formula | C68H117N2O7P |
| InChI | InChI=1S/C68H117N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-35-37-38-40-42-45-48-51-54-57-60-67(71)69-65(64-76-78(73,74)75-63-62-70(4,5)6)66(59-56-53-50-47-44-27-24-21-18-15-12-9-3)77-68(72)61-58-55-52-49-46-43-41-39-36-33-31-29-26-23-20-17-14-11-8-2/h11,14,19-20,22-23,28-31,34-36,39,43,46,52,55-56,59,65-66H,7-10,12-13,15-18,21,24-27,32-33,37-38,40-42,44-45,47-51,53-54,57-58,60-64H2,1-6H3,(H-,69,71,73,74)/b14-11-,22-19-,23-20-,30-28-,31-29-,35-34-,39-36-,46-43-,55-52-,59-56? |
| InChIKey | IWQLQUFWPRUBTD-PVOMGKQJNA-N |
| Ion Polarity | P |
| 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+H]+ |
| SMILES | CCCCCCCCCCCCC=CC(OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |