| SpectraBase Compound ID | CekzExN8xcH |
|---|---|
| InChI | InChI=1S/C37H65NO7S/c1-5-6-7-8-9-10-11-12-13-35(41)45-28-20-21-36(3)27(24-28)15-16-29-31-18-17-30(37(31,4)33(39)25-32(29)36)26(2)14-19-34(40)38-22-23-46(42,43)44/h26-33,39H,5-25H2,1-4H3,(H,38,40)(H,42,43,44) |
| InChIKey | QPWOGQDSETWQTH-UHFFFAOYNA-N |
| Mol Weight | 668.0 g/mol |
| Molecular Formula | C37H65NO7S |
| Exact Mass | 667.448175 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7vWu0lIPh7A |
|---|---|
| Name | ST 24:1;O4;T/11:0 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 667.448174604 u |
| Formula | C37H65NO7S |
| InChI | InChI=1S/C37H65NO7S/c1-5-6-7-8-9-10-11-12-13-35(41)45-28-20-21-36(3)27(24-28)15-16-29-31-18-17-30(37(31,4)33(39)25-32(29)36)26(2)14-19-34(40)38-22-23-46(42,43)44/h26-33,39H,5-25H2,1-4H3,(H,38,40)(H,42,43,44) |
| InChIKey | QPWOGQDSETWQTH-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 | CCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=NCCS(O)(=O)=O)C4(C)C(O)CC23)C1 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |