SpectraBase Compound ID | 9eQ3vMZEnAQ |
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InChI | InChI=1S/C54H100O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-54(57)59-52(50-55)51-58-53(56)48-46-44-42-40-38-36-18-16-14-12-10-8-6-4-2/h15-18,20-21,52,55H,3-14,19,22-51H2,1-2H3/b17-15-,18-16-,21-20- |
InChIKey | XMWAEPSYMALBRW-NGVUZZMQNA-N |
Mol Weight | 829.4 g/mol |
Molecular Formula | C54H100O5 |
Exact Mass | 828.757076 g/mol |
SpectraBase Spectrum ID | 6DQqC5SURMO |
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Name | DG 17:1_34:2 |
Classification | Glycerolipids [GL] |
Comments | Diacylglycerol |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 828.757076315 u |
Formula | C54H100O5 |
InChI | InChI=1S/C54H100O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-54(57)59-52(50-55)51-58-53(56)48-46-44-42-40-38-36-18-16-14-12-10-8-6-4-2/h15-18,20-21,52,55H,3-14,19,22-51H2,1-2H3/b17-15-,18-16-,21-20- |
InChIKey | XMWAEPSYMALBRW-NGVUZZMQNA-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/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |