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PE O-19:1_24:3
SpectraBase Compound ID AN0imPbkE6B
InChI InChI=1S/C48H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49)45-53-43-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h15,17,20-22,24-26,47H,3-14,16,18-19,23,27-46,49H2,1-2H3,(H,51,52)/b17-15-,22-21-,25-24-,26-20-
InChIKey FXPZRKFIFOLOFY-AQQUFRFLNA-N
Mol Weight 824.2 g/mol
Molecular Formula C48H90NO7P
Exact Mass 823.645491 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 9QuceO221D0
Name PE O-19:1_24:3
Classification Glycerophospholipids [GP]
Comments Ether-linked phosphatidylethanolamine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 823.645491233 u
Formula C48H90NO7P
InChI InChI=1S/C48H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49)45-53-43-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h15,17,20-22,24-26,47H,3-14,16,18-19,23,27-46,49H2,1-2H3,(H,51,52)/b17-15-,22-21-,25-24-,26-20-
InChIKey FXPZRKFIFOLOFY-AQQUFRFLNA-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 CCCCCCCCC\C=C/CCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES