| SpectraBase Compound ID | kQLjSI3LYj |
|---|---|
| InChI | InChI=1S/C46H84O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-46(49)51-44(42-47)43-50-45(48)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h15-18,20-21,44,47H,3-14,19,22-43H2,1-2H3/b17-15-,18-16-,21-20- |
| InChIKey | VBOKHVOCOZRVJZ-NGVUZZMQNA-N |
| Mol Weight | 717.2 g/mol |
| Molecular Formula | C46H84O5 |
| Exact Mass | 716.631876 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8nKxSZQDC8V |
|---|---|
| Name | DG 17:1_26:2 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 716.631875800 u |
| Formula | C46H84O5 |
| InChI | InChI=1S/C46H84O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-46(49)51-44(42-47)43-50-45(48)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h15-18,20-21,44,47H,3-14,19,22-43H2,1-2H3/b17-15-,18-16-,21-20- |
| InChIKey | VBOKHVOCOZRVJZ-NGVUZZMQNA-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 | CCCCCCC\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |