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PG O-16:1_21:1
SpectraBase Compound ID 8JFssuoDcBJ
InChI InChI=1S/C43H83O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-43(46)52-42(40-51-53(47,48)50-38-41(45)37-44)39-49-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h14,16,19-20,41-42,44-45H,3-13,15,17-18,21-40H2,1-2H3,(H,47,48)/b16-14-,20-19-
InChIKey XZQBNRIHCMAWSE-YPRCPECBNA-N
Mol Weight 775.1 g/mol
Molecular Formula C43H83O9P
Exact Mass 774.577471 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID Iuid7mS4dIM
Name PG O-16:1_21:1
Classification Glycerophospholipids [GP]
Comments Ether-linked phosphatidylglycerol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 774.577471242 u
Formula C43H83O9P
InChI InChI=1S/C43H83O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-43(46)52-42(40-51-53(47,48)50-38-41(45)37-44)39-49-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h14,16,19-20,41-42,44-45H,3-13,15,17-18,21-40H2,1-2H3,(H,47,48)/b16-14-,20-19-
InChIKey XZQBNRIHCMAWSE-YPRCPECBNA-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 CCCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COCCCCCCCC\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