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DG 17:1_34:2
SpectraBase Compound ID 9eQ3vMZEnAQ
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

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 6DQqC5SURMO
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