| SpectraBase Compound ID | B8gBIp8qfrh |
|---|---|
| InChI | InChI=1S/C38H67NO6S/c1-5-6-7-8-9-10-11-12-13-14-36(41)45-30-21-23-37(3)29(27-30)16-17-31-33-19-18-32(38(33,4)24-22-34(31)37)28(2)15-20-35(40)39-25-26-46(42,43)44/h28-34H,5-27H2,1-4H3,(H,39,40)(H,42,43,44) |
| InChIKey | LSFINBQXKLWKEI-UHFFFAOYNA-N |
| Mol Weight | 666.0 g/mol |
| Molecular Formula | C38H67NO6S |
| Exact Mass | 665.46891 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GlJmPtSPIOd |
|---|---|
| Name | ST 24:1;O3;T/12:0 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 665.468910049 u |
| Formula | C38H67NO6S |
| InChI | InChI=1S/C38H67NO6S/c1-5-6-7-8-9-10-11-12-13-14-36(41)45-30-21-23-37(3)29(27-30)16-17-31-33-19-18-32(38(33,4)24-22-34(31)37)28(2)15-20-35(40)39-25-26-46(42,43)44/h28-34H,5-27H2,1-4H3,(H,39,40)(H,42,43,44) |
| InChIKey | LSFINBQXKLWKEI-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 | CCCCCCCCCCCC(=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 |