| SpectraBase Compound ID | KYCtwXrqccT |
|---|---|
| InChI | InChI=1S/C45H88O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-45(47)49-44(42-46)43-48-41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h16,18,44,46H,3-15,17,19-43H2,1-2H3/b18-16- |
| InChIKey | CFQPMHAQJCMQIU-VLGSPTGONA-N |
| Mol Weight | 693.2 g/mol |
| Molecular Formula | C45H88O4 |
| Exact Mass | 692.668261 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LEVM0BBs9sU |
|---|---|
| Name | DG O-17:1_25:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 692.668261310 u |
| Formula | C45H88O4 |
| InChI | InChI=1S/C45H88O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-45(47)49-44(42-46)43-48-41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h16,18,44,46H,3-15,17,19-43H2,1-2H3/b18-16- |
| InChIKey | CFQPMHAQJCMQIU-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 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCC\C=C/CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |