| SpectraBase Compound ID | 25XXn17pok9 |
|---|---|
| InChI | InChI=1S/C39H76O4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42-37-38(36-40)43-39(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h16,18,38,40H,3-15,17,19-37H2,1-2H3/b18-16- |
| InChIKey | PGIDESNDMMPJFX-VLGSPTGONA-N |
| Mol Weight | 609.0 g/mol |
| Molecular Formula | C39H76O4 |
| Exact Mass | 608.574361 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5tQf5xIqhXG |
|---|---|
| Name | DG O-19:0_17:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 608.574360923 u |
| Formula | C39H76O4 |
| InChI | InChI=1S/C39H76O4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42-37-38(36-40)43-39(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h16,18,38,40H,3-15,17,19-37H2,1-2H3/b18-16- |
| InChIKey | PGIDESNDMMPJFX-VLGSPTGONA-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 | CCCCCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |