| SpectraBase Compound ID | 3u3WMOgAnQj |
|---|---|
| InChI | InChI=1S/C41H71NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-39(46)47-32-24-26-40(3)31(28-32)19-20-33-35-22-21-34(41(35,4)27-25-36(33)40)30(2)18-23-37(43)42-29-38(44)45/h30-36H,5-29H2,1-4H3,(H,42,43)(H,44,45) |
| InChIKey | ZQWWRNMCZSXMHK-UHFFFAOYNA-N |
| Mol Weight | 658.0 g/mol |
| Molecular Formula | C41H71NO5 |
| Exact Mass | 657.533224 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BQeJrb4KIIY |
|---|---|
| Name | ST 24:1;O3;G/15:0 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 657.533224385 u |
| Formula | C41H71NO5 |
| InChI | InChI=1S/C41H71NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-39(46)47-32-24-26-40(3)31(28-32)19-20-33-35-22-21-34(41(35,4)27-25-36(33)40)30(2)18-23-37(43)42-29-38(44)45/h30-36H,5-29H2,1-4H3,(H,42,43)(H,44,45) |
| InChIKey | ZQWWRNMCZSXMHK-UHFFFAOYNA-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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)NCC(O)=O)C4(C)CCC23)C1 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |