| SpectraBase Compound ID | BZLmt5x0jXu |
|---|---|
| InChI | InChI=1S/C55H99N2O7P/c1-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-55(59)64-53(46-43-40-37-34-31-23-20-17-14-11-8-2)52(51-63-65(60,61)62-50-49-57(4,5)6)56-54(58)47-44-41-38-35-32-24-21-18-15-12-9-3/h10,13,19,22,26-27,29-30,36,39,43,46,52-53H,7-9,11-12,14-18,20-21,23-25,28,31-35,37-38,40-42,44-45,47-51H2,1-6H3,(H-,56,58,60,61)/b13-10-,22-19-,27-26-,30-29-,39-36-,46-43? |
| InChIKey | QOBGQZRITSIQLV-KNCSQNQDNA-N |
| Mol Weight | 931.4 g/mol |
| Molecular Formula | C55H99N2O7P |
| Exact Mass | 930.718991 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GORTsfxDnqS |
|---|---|
| Name | SM 30:1;2O(FA 20:5) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 930.718990527 u |
| Formula | C55H99N2O7P |
| InChI | InChI=1S/C55H99N2O7P/c1-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-55(59)64-53(46-43-40-37-34-31-23-20-17-14-11-8-2)52(51-63-65(60,61)62-50-49-57(4,5)6)56-54(58)47-44-41-38-35-32-24-21-18-15-12-9-3/h10,13,19,22,26-27,29-30,36,39,43,46,52-53H,7-9,11-12,14-18,20-21,23-25,28,31-35,37-38,40-42,44-45,47-51H2,1-6H3,(H-,56,58,60,61)/b13-10-,22-19-,27-26-,30-29-,39-36-,46-43? |
| InChIKey | QOBGQZRITSIQLV-KNCSQNQDNA-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 | CCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C=CCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |