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PE 16:0_18:1;2O
SpectraBase Compound ID 1BwnJHfEQkq
InChI InChI=1S/C39H76NO10P/c1-3-5-7-8-9-10-11-12-13-14-18-21-25-29-38(43)47-33-35(34-49-51(45,46)48-32-31-40)50-39(44)30-26-22-19-16-15-17-20-24-28-37(42)36(41)27-23-6-4-2/h20,24,35-37,41-42H,3-19,21-23,25-34,40H2,1-2H3,(H,45,46)/b24-20-
InChIKey RYHGVWLIDAOHPY-GFMRDNFCNA-N
Mol Weight 750.0 g/mol
Molecular Formula C39H76NO10P
Exact Mass 749.520685 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 6dYXh2Tj4uh
Name PE 16:0_18:1;2O
Classification Glycerophospholipids [GP]
Comments Oxidized phosphatidylethanolamine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 749.520684639 u
Formula C39H76NO10P
InChI InChI=1S/C39H76NO10P/c1-3-5-7-8-9-10-11-12-13-14-18-21-25-29-38(43)47-33-35(34-49-51(45,46)48-32-31-40)50-39(44)30-26-22-19-16-15-17-20-24-28-37(42)36(41)27-23-6-4-2/h20,24,35-37,41-42H,3-19,21-23,25-34,40H2,1-2H3,(H,45,46)/b24-20-
InChIKey RYHGVWLIDAOHPY-GFMRDNFCNA-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 CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CC(O)C(O)CCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES