SpectraBase Compound ID | EUGn9iC5ETY |
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InChI | InChI=1S/C64H98O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-64(67)69-62(60-65)61-68-63(66)58-56-54-52-50-48-46-44-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-23,25-26,28-29,31-32,34-35,37-38,40-41,43-45,49,51,62,65H,3-4,6,8-10,12,15,18,21,24,27,30,33,36,39,42,46-48,50,52-61H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,44-20-,45-43-,51-49- |
InChIKey | MXNNKVLVRZASOT-MXNNVMRPNA-N |
Mol Weight | 947.5 g/mol |
Molecular Formula | C64H98O5 |
Exact Mass | 946.741426 g/mol |
SpectraBase Spectrum ID | 5bgrNRpIA8H |
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Name | DG 19:2_42:12 |
Classification | Glycerolipids [GL] |
Comments | Diacylglycerol |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 946.741426251 u |
Formula | C64H98O5 |
InChI | InChI=1S/C64H98O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-64(67)69-62(60-65)61-68-63(66)58-56-54-52-50-48-46-44-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-23,25-26,28-29,31-32,34-35,37-38,40-41,43-45,49,51,62,65H,3-4,6,8-10,12,15,18,21,24,27,30,33,36,39,42,46-48,50,52-61H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,44-20-,45-43-,51-49- |
InChIKey | MXNNKVLVRZASOT-MXNNVMRPNA-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 | CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\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 |