| SpectraBase Compound ID | 3JLhCLXNPdB |
|---|---|
| InChI | InChI=1S/C51H98O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-50(53)55-48-49(47-52)56-51(54)46-44-42-40-37-14-12-10-8-6-4-2/h8,10,49,52H,3-7,9,11-48H2,1-2H3/b10-8- |
| InChIKey | XVFBSRPURLGGJQ-NTMALXAHNA-N |
| Mol Weight | 791.3 g/mol |
| Molecular Formula | C51H98O5 |
| Exact Mass | 790.741426 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | Jwv895zU22R |
|---|---|
| Name | DG 35:0_13:1 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 790.741426251 u |
| Formula | C51H98O5 |
| InChI | InChI=1S/C51H98O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-50(53)55-48-49(47-52)56-51(54)46-44-42-40-37-14-12-10-8-6-4-2/h8,10,49,52H,3-7,9,11-48H2,1-2H3/b10-8- |
| InChIKey | XVFBSRPURLGGJQ-NTMALXAHNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |