| SpectraBase Compound ID | 1wBB8Qsp88s |
|---|---|
| InChI | InChI=1S/C31H57NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(34)38-27-28(33)26-37-25-24-29(31(35)36)32(2,3)4/h10-11,13-14,28-29,33H,5-9,12,15-27H2,1-4H3/b11-10-,14-13- |
| InChIKey | WVTJRLJUDUXOMC-XVTLYKPTNA-N |
| Mol Weight | 539.8 g/mol |
| Molecular Formula | C31H57NO6 |
| Exact Mass | 539.418589 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HnQwLU8Myrn |
|---|---|
| Name | LDGTS 21:2 |
| Classification | Glycerolipids [GL] |
| Comments | Lysodiacylglyceryl trimethylhomoserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 539.418588553 u |
| Formula | C31H57NO6 |
| InChI | InChI=1S/C31H57NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(34)38-27-28(33)26-37-25-24-29(31(35)36)32(2,3)4/h10-11,13-14,28-29,33H,5-9,12,15-27H2,1-4H3/b11-10-,14-13- |
| InChIKey | WVTJRLJUDUXOMC-XVTLYKPTNA-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+H]+ |
| SMILES | CCCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OCC(O)COCCC(C([O-])=O)[N+](C)(C)C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |