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PEtOH 18:3_24:4
SpectraBase Compound ID JjHTDFFmBe1
InChI InChI=1S/C47H79O8P/c1-4-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-47(49)55-45(44-54-56(50,51)53-6-3)43-52-46(48)41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-5-2/h7-10,13-16,19-21,23-24,27,45H,4-6,11-12,17-18,22,25-26,28-44H2,1-3H3,(H,50,51)/b9-7-,10-8-,15-13-,16-14-,21-19-,24-23-,27-20-
InChIKey FHCHGRFDWQGASW-AXDGSTECNA-N
Mol Weight 803.1 g/mol
Molecular Formula C47H79O8P
Exact Mass 802.551256 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID JrNSpFRidb9
Name PEtOH 18:3_24:4
Classification Glycerophospholipids [GP]
Comments Phosphatidylethanol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 802.551256494 u
Formula C47H79O8P
InChI InChI=1S/C47H79O8P/c1-4-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-47(49)55-45(44-54-56(50,51)53-6-3)43-52-46(48)41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-5-2/h7-10,13-16,19-21,23-24,27,45H,4-6,11-12,17-18,22,25-26,28-44H2,1-3H3,(H,50,51)/b9-7-,10-8-,15-13-,16-14-,21-19-,24-23-,27-20-
InChIKey FHCHGRFDWQGASW-AXDGSTECNA-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 CCOP(O)(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES