| SpectraBase Compound ID | 80cpPSCsV6i |
|---|---|
| InChI | InChI=1S/C39H69NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-37(42)46-31-22-24-38(3)30(28-31)17-18-32-34-20-19-33(39(34,4)25-23-35(32)38)29(2)16-21-36(41)40-26-27-47(43,44)45/h29-35H,5-28H2,1-4H3,(H,40,41)(H,43,44,45) |
| InChIKey | FANOQDFBLQWZFL-UHFFFAOYNA-N |
| Mol Weight | 680.0 g/mol |
| Molecular Formula | C39H69NO6S |
| Exact Mass | 679.48456 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JYeCihzIZDi |
|---|---|
| Name | ST 24:1;O3;T/13:0 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 679.484560114 u |
| Formula | C39H69NO6S |
| InChI | InChI=1S/C39H69NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-37(42)46-31-22-24-38(3)30(28-31)17-18-32-34-20-19-33(39(34,4)25-23-35(32)38)29(2)16-21-36(41)40-26-27-47(43,44)45/h29-35H,5-28H2,1-4H3,(H,40,41)(H,43,44,45) |
| InChIKey | FANOQDFBLQWZFL-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 | CCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=NCCS(O)(=O)=O)C4(C)CCC23)C1 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |