SpectraBase Compound ID | GZc91g5O0au |
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InChI | InChI=1S/C63H106O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-53-55-57-62(65)67-60-61(59-64)68-63(66)58-56-54-52-50-48-46-44-42-40-37-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23-24,26-27,37,42,44,48,50,61,64H,3-5,7,9-11,13,16,19,22,25,28-36,38-41,43,45-47,49,51-60H2,1-2H3/b8-6-,14-12-,17-15-,20-18-,23-21-,27-26-,37-24-,44-42-,50-48- |
InChIKey | YSWQZIKGMCXUIM-YXTHKJJTNA-N |
Mol Weight | 943.5 g/mol |
Molecular Formula | C63H106O5 |
Exact Mass | 942.804027 g/mol |
SpectraBase Spectrum ID | EQm4NEevRog |
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Name | DG 36:3_24:6 |
Classification | Glycerolipids [GL] |
Comments | Diacylglycerol |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 942.804026508 u |
Formula | C63H106O5 |
InChI | InChI=1S/C63H106O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-53-55-57-62(65)67-60-61(59-64)68-63(66)58-56-54-52-50-48-46-44-42-40-37-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23-24,26-27,37,42,44,48,50,61,64H,3-5,7,9-11,13,16,19,22,25,28-36,38-41,43,45-47,49,51-60H2,1-2H3/b8-6-,14-12-,17-15-,20-18-,23-21-,27-26-,37-24-,44-42-,50-48- |
InChIKey | YSWQZIKGMCXUIM-YXTHKJJTNA-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 | CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |