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PEtOH 25:0_16:3

View entire compound with spectra: 2 MS (LC)

PEtOH 25:0_16:3
SpectraBase Compound ID HzIbeTDx0Fm
InChI InChI=1S/C46H85O8P/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-45(47)51-42-44(43-53-55(49,50)52-6-3)54-46(48)41-39-37-35-33-31-28-18-16-14-12-10-8-5-2/h8,10,14,16,28,31,44H,4-7,9,11-13,15,17-27,29-30,32-43H2,1-3H3,(H,49,50)/b10-8-,16-14-,31-28-
InChIKey YAOHCDKLYMVNJK-UCZZTDQYNA-N
Mol Weight 797.2 g/mol
Molecular Formula C46H85O8P
Exact Mass 796.598207 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID F5MOIOh6cHh
Name PEtOH 25:0_16:3
Classification Glycerophospholipids [GP]
Comments Phosphatidylethanol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 796.598206687 u
Formula C46H85O8P
InChI InChI=1S/C46H85O8P/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-45(47)51-42-44(43-53-55(49,50)52-6-3)54-46(48)41-39-37-35-33-31-28-18-16-14-12-10-8-5-2/h8,10,14,16,28,31,44H,4-7,9,11-13,15,17-27,29-30,32-43H2,1-3H3,(H,49,50)/b10-8-,16-14-,31-28-
InChIKey YAOHCDKLYMVNJK-UCZZTDQYNA-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+NH4]+
SMILES CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC)OC(=O)CCCCC\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