| SpectraBase Compound ID | 8dUIKVMgS5k |
|---|---|
| InChI | InChI=1S/C40H69NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-38(45)46-31-23-25-39(3)30(27-31)18-19-32-34-21-20-33(40(34,4)26-24-35(32)39)29(2)17-22-36(42)41-28-37(43)44/h29-35H,5-28H2,1-4H3,(H,41,42)(H,43,44) |
| InChIKey | QDKBBEMIWHOYBQ-UHFFFAOYNA-N |
| Mol Weight | 644.0 g/mol |
| Molecular Formula | C40H69NO5 |
| Exact Mass | 643.517574 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8idvOVfteZN |
|---|---|
| Name | ST 24:1;O3;G/14:0 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 643.517574321 u |
| Formula | C40H69NO5 |
| InChI | InChI=1S/C40H69NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-38(45)46-31-23-25-39(3)30(27-31)18-19-32-34-21-20-33(40(34,4)26-24-35(32)39)29(2)17-22-36(42)41-28-37(43)44/h29-35H,5-28H2,1-4H3,(H,41,42)(H,43,44) |
| InChIKey | QDKBBEMIWHOYBQ-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 | CCCCCCCCCCCCCC(=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 |