SpectraBase Compound ID | 8G0U7MPy7RB |
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InChI | InChI=1S/C42H82O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-45-40-41(39-43)46-42(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h14,16,41,43H,3-13,15,17-40H2,1-2H3/b16-14- |
InChIKey | RYQWXTZEDBLDEJ-PEZBUJJGNA-N |
Mol Weight | 651.1 g/mol |
Molecular Formula | C42H82O4 |
Exact Mass | 650.621311 g/mol |
SpectraBase Spectrum ID | 8nqT7rd2X0L |
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Name | DG O-23:0_16:1 |
Classification | Glycerolipids [GL] |
Comments | Ether-linked diacylglycerol |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 650.621311116 u |
Formula | C42H82O4 |
InChI | InChI=1S/C42H82O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-45-40-41(39-43)46-42(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h14,16,41,43H,3-13,15,17-40H2,1-2H3/b16-14- |
InChIKey | RYQWXTZEDBLDEJ-PEZBUJJGNA-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 | CCCCCCCCCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCC\C=C/CCCCCC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |