| SpectraBase Compound ID | G5y3Nh9C3fQ |
|---|---|
| InChI | InChI=1S/C57H95N2O7P/c1-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-57(61)66-55(48-45-42-39-36-33-24-21-18-15-12-9-3)54(53-65-67(62,63)64-52-51-59(4,5)6)58-56(60)49-46-43-40-37-34-31-26-23-20-17-14-11-8-2/h10-11,13-14,16-17,19-20,22-23,25-30,32,35,45,48,54-55H,7-9,12,15,18,21,24,31,33-34,36-44,46-47,49-53H2,1-6H3,(H-,58,60,62,63)/b13-10-,14-11+,19-16+,20-17+,25-22+,26-23-,28-27-,30-29+,35-32+,48-45? |
| InChIKey | YRNQHDYIRXDXNJ-VRKDQQRONA-N |
| Mol Weight | 951.4 g/mol |
| Molecular Formula | C57H95N2O7P |
| Exact Mass | 950.68769 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BlkwzSapl6C |
|---|---|
| Name | SM 32:4;2O(FA 20:6) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 950.687690398 u |
| Formula | C57H95N2O7P |
| InChI | InChI=1S/C57H95N2O7P/c1-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-57(61)66-55(48-45-42-39-36-33-24-21-18-15-12-9-3)54(53-65-67(62,63)64-52-51-59(4,5)6)58-56(60)49-46-43-40-37-34-31-26-23-20-17-14-11-8-2/h10-11,13-14,16-17,19-20,22-23,25-30,32,35,45,48,54-55H,7-9,12,15,18,21,24,31,33-34,36-44,46-47,49-53H2,1-6H3,(H-,58,60,62,63)/b13-10-,14-11+,19-16+,20-17+,25-22+,26-23-,28-27-,30-29+,35-32+,48-45? |
| InChIKey | YRNQHDYIRXDXNJ-VRKDQQRONA-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 | CCCCCCCCCCCC=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)CCCCCCC\C=C/C=C/C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |