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PEtOH 22:0_22:3
SpectraBase Compound ID Kr5UclD0WMG
InChI InChI=1S/C49H91O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48(50)54-45-47(46-56-58(52,53)55-6-3)57-49(51)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h14,16,20,22,26,28,47H,4-13,15,17-19,21,23-25,27,29-46H2,1-3H3,(H,52,53)/b16-14-,22-20-,28-26-
InChIKey FXJOCCLYHTXNJQ-FAIHNACJNA-N
Mol Weight 839.2 g/mol
Molecular Formula C49H91O8P
Exact Mass 838.645157 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID Jyr73Lxcih0
Name PEtOH 22:0_22:3
Classification Glycerophospholipids [GP]
Comments Phosphatidylethanol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 838.645156880 u
Formula C49H91O8P
InChI InChI=1S/C49H91O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48(50)54-45-47(46-56-58(52,53)55-6-3)57-49(51)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h14,16,20,22,26,28,47H,4-13,15,17-19,21,23-25,27,29-46H2,1-3H3,(H,52,53)/b16-14-,22-20-,28-26-
InChIKey FXJOCCLYHTXNJQ-FAIHNACJNA-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 CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES