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PE O-16:1_19:2
SpectraBase Compound ID F8Nh1ptsPFp
InChI InChI=1S/C40H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41)37-45-35-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13-16,19-20,39H,3-12,17-18,21-38,41H2,1-2H3,(H,43,44)/b15-13-,16-14-,20-19-
InChIKey LCBCWSMVVYZTOI-KPJOMIKFNA-N
Mol Weight 714.0 g/mol
Molecular Formula C40H76NO7P
Exact Mass 713.535941 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 3p8Jr4K7aAM
Name PE O-16:1_19:2
Classification Glycerophospholipids [GP]
Comments Ether-linked phosphatidylethanolamine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 713.535940782 u
Formula C40H76NO7P
InChI InChI=1S/C40H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41)37-45-35-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13-16,19-20,39H,3-12,17-18,21-38,41H2,1-2H3,(H,43,44)/b15-13-,16-14-,20-19-
InChIKey LCBCWSMVVYZTOI-KPJOMIKFNA-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 CCCCCC\C=C/CCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES