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PG O-19:2_21:2
SpectraBase Compound ID 9IWoGrSIOCi
InChI InChI=1S/C46H85O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-46(49)55-45(43-54-56(50,51)53-41-44(48)40-47)42-52-39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13-16,19-21,23,44-45,47-48H,3-12,17-18,22,24-43H2,1-2H3,(H,50,51)/b15-13-,16-14-,21-19-,23-20-
InChIKey LVTKPZCAUMFTNE-PNOCIVJDNA-N
Mol Weight 813.2 g/mol
Molecular Formula C46H85O9P
Exact Mass 812.593121 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID CrNRrtTf1PZ
Name PG O-19:2_21:2
Classification Glycerophospholipids [GP]
Comments Ether-linked phosphatidylglycerol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 812.593121306 u
Formula C46H85O9P
InChI InChI=1S/C46H85O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-46(49)55-45(43-54-56(50,51)53-41-44(48)40-47)42-52-39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13-16,19-21,23,44-45,47-48H,3-12,17-18,22,24-43H2,1-2H3,(H,50,51)/b15-13-,16-14-,21-19-,23-20-
InChIKey LVTKPZCAUMFTNE-PNOCIVJDNA-N
Ion Polarity N
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 CCCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/C\C=C/CCCCCC)COP(O)(=O)OCC(O)CO
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES