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PEtOH 19:2_26:2
SpectraBase Compound ID IHQKy83InH8
InChI InChI=1S/C50H91O8P/c1-4-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-50(52)58-48(47-57-59(53,54)56-6-3)46-55-49(51)44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-5-2/h16-19,22-24,30,48H,4-15,20-21,25-29,31-47H2,1-3H3,(H,53,54)/b18-16-,19-17-,24-23-,30-22-
InChIKey BNAHABNRZQFHMB-NZKZDEFANA-N
Mol Weight 851.2 g/mol
Molecular Formula C50H91O8P
Exact Mass 850.645157 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 3VKT7Zazlvs
Name PEtOH 19:2_26:2
Classification Glycerophospholipids [GP]
Comments Phosphatidylethanol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 850.645156880 u
Formula C50H91O8P
InChI InChI=1S/C50H91O8P/c1-4-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-50(52)58-48(47-57-59(53,54)56-6-3)46-55-49(51)44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-5-2/h16-19,22-24,30,48H,4-15,20-21,25-29,31-47H2,1-3H3,(H,53,54)/b18-16-,19-17-,24-23-,30-22-
InChIKey BNAHABNRZQFHMB-NZKZDEFANA-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 CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC)COP(O)(=O)OCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES