| SpectraBase Compound ID | ALy0Cu5D20i |
|---|---|
| InChI | InChI=1S/C31H57NO7/c1-6-8-10-12-13-14-15-16-18-20-22-30(34)39-27(26-38-29(33)21-19-17-11-9-7-2)25-37-24-23-28(31(35)36)32(3,4)5/h10,12,27-28H,6-9,11,13-26H2,1-5H3/b12-10- |
| InChIKey | UCUHCZWFZDTXJG-BENRWUELNA-N |
| Mol Weight | 555.8 g/mol |
| Molecular Formula | C31H57NO7 |
| Exact Mass | 555.413503 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IcIatbCeUGq |
|---|---|
| Name | DGTS 8:0_13:1 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryltrimethylhomo-Ser |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 555.413503172 u |
| Formula | C31H57NO7 |
| InChI | InChI=1S/C31H57NO7/c1-6-8-10-12-13-14-15-16-18-20-22-30(34)39-27(26-38-29(33)21-19-17-11-9-7-2)25-37-24-23-28(31(35)36)32(3,4)5/h10,12,27-28H,6-9,11,13-26H2,1-5H3/b12-10- |
| InChIKey | UCUHCZWFZDTXJG-BENRWUELNA-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 | CCCCCCCC(=O)OCC(COCCC(C([O-])=O)[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |