| SpectraBase Compound ID | 4bYcAwhy0sh |
|---|---|
| InChI | InChI=1S/C47H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45,48H,3-10,15-16,21-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18- |
| InChIKey | SCVNSJLHAHBZQT-MAZCIEHSNA-N |
| Mol Weight | 729.2 g/mol |
| Molecular Formula | C47H84O5 |
| Exact Mass | 728.631876 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | AQ1vvX2GYcA |
|---|---|
| Name | DG 22:2_22:2 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 728.631875800 u |
| Formula | C47H84O5 |
| InChI | InChI=1S/C47H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45,48H,3-10,15-16,21-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18- |
| InChIKey | SCVNSJLHAHBZQT-MAZCIEHSNA-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 | CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |