| SpectraBase Compound ID | HrCE69yTBPT |
|---|---|
| InChI | InChI=1S/C36H63NO7S/c1-5-6-7-8-9-10-11-12-34(40)44-27-19-20-35(3)26(23-27)14-15-28-30-17-16-29(36(30,4)32(38)24-31(28)35)25(2)13-18-33(39)37-21-22-45(41,42)43/h25-32,38H,5-24H2,1-4H3,(H,37,39)(H,41,42,43) |
| InChIKey | XKHTXKQDAHXTAT-UHFFFAOYNA-N |
| Mol Weight | 654.0 g/mol |
| Molecular Formula | C36H63NO7S |
| Exact Mass | 653.432525 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5DWUusWqPrJ |
|---|---|
| Name | ST 24:1;O4;T/10:0 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 653.432524540 u |
| Formula | C36H63NO7S |
| InChI | InChI=1S/C36H63NO7S/c1-5-6-7-8-9-10-11-12-34(40)44-27-19-20-35(3)26(23-27)14-15-28-30-17-16-29(36(30,4)32(38)24-31(28)35)25(2)13-18-33(39)37-21-22-45(41,42)43/h25-32,38H,5-24H2,1-4H3,(H,37,39)(H,41,42,43) |
| InChIKey | XKHTXKQDAHXTAT-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 | CCCCCCCCCC(=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 |