| SpectraBase Compound ID | GMRfVNjDVW7 |
|---|---|
| InChI | InChI=1S/C43H80O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-8-6-4-2/h12-13,15-16,41,44H,3-11,14,17-40H2,1-2H3/b13-12-,16-15- |
| InChIKey | XTJSTVBHURXVFG-QGLGPCELNA-N |
| Mol Weight | 677.1 g/mol |
| Molecular Formula | C43H80O5 |
| Exact Mass | 676.600576 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FhWR0XyZ9JZ |
|---|---|
| Name | DG 40:2 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 676.600575671 u |
| Formula | C43H80O5 |
| InChI | InChI=1S/C43H80O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-8-6-4-2/h12-13,15-16,41,44H,3-11,14,17-40H2,1-2H3/b13-12-,16-15- |
| InChIKey | XTJSTVBHURXVFG-QGLGPCELNA-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+Na]+ |
| SMILES | CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |