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DGTS 22:3_22:6
SpectraBase Compound ID El2ASKbus8K
InChI InChI=1S/C54H87NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-52(56)61-49-50(48-60-47-46-51(54(58)59)55(3,4)5)62-53(57)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,26-29,33,35,39,41,50-51H,6-8,10,12-13,18-19,24-25,30-32,34,36-38,40,42-49H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,35-33-,41-39-
InChIKey BACXQVRZHCYXNR-SZBZXUCINA-N
Mol Weight 862.3 g/mol
Molecular Formula C54H87NO7
Exact Mass 861.648254 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 9yMYuQFwVcW
Name DGTS 22:3_22:6
Classification Glycerolipids [GL]
Comments Diacylglyceryltrimethylhomo-Ser
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 861.648254138 u
Formula C54H87NO7
InChI InChI=1S/C54H87NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-52(56)61-49-50(48-60-47-46-51(54(58)59)55(3,4)5)62-53(57)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,26-29,33,35,39,41,50-51H,6-8,10,12-13,18-19,24-25,30-32,34,36-38,40,42-49H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,35-33-,41-39-
InChIKey BACXQVRZHCYXNR-SZBZXUCINA-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+H]+
SMILES CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OCC(COCCC(C([O-])=O)[N+](C)(C)C)OC(=O)CC\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