| SpectraBase Compound ID | 3ANCfD6IG4T |
|---|---|
| InChI | InChI=1S/C27H52O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-30-25-26(24-28)31-27(29)22-20-18-8-6-4-2/h11-12,26,28H,3-10,13-25H2,1-2H3/b12-11- |
| InChIKey | TYAFITSMQQEDSM-QXMHVHEDNA-N |
| Mol Weight | 440.7 g/mol |
| Molecular Formula | C27H52O4 |
| Exact Mass | 440.38656 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KD7V6CVMIeU |
|---|---|
| Name | DG O-16:1_8:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 440.386560150 u |
| Formula | C27H52O4 |
| InChI | InChI=1S/C27H52O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-30-25-26(24-28)31-27(29)22-20-18-8-6-4-2/h11-12,26,28H,3-10,13-25H2,1-2H3/b12-11- |
| InChIKey | TYAFITSMQQEDSM-QXMHVHEDNA-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 | CCCCCCCC(=O)OC(CO)COCCCCCCCC\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |