| SpectraBase Compound ID | 6vuL3J5yPuS |
|---|---|
| InChI | InChI=1S/C39H71NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-38(42)47-35(33-45-32-31-36(39(43)44)40(3,4)5)34-46-37(41)29-27-25-23-21-19-17-15-13-11-9-7-2/h13-16,35-36H,6-12,17-34H2,1-5H3/b15-13-,16-14- |
| InChIKey | LEEFYGSGDRKZOE-VMNXYWKNNA-N |
| Mol Weight | 666.0 g/mol |
| Molecular Formula | C39H71NO7 |
| Exact Mass | 665.523054 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 54x7fVttNBd |
|---|---|
| Name | DGTS 14:1_15:1 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryltrimethylhomo-Ser |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 665.523053623 u |
| Formula | C39H71NO7 |
| InChI | InChI=1S/C39H71NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-38(42)47-35(33-45-32-31-36(39(43)44)40(3,4)5)34-46-37(41)29-27-25-23-21-19-17-15-13-11-9-7-2/h13-16,35-36H,6-12,17-34H2,1-5H3/b15-13-,16-14- |
| InChIKey | LEEFYGSGDRKZOE-VMNXYWKNNA-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 | CCCCC\C=C/CCCCCCCC(=O)OC(COCCC(C([O-])=O)[N+](C)(C)C)COC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |