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PEtOH 22:6_22:6
SpectraBase Compound ID EpnqI7oPnCD
InChI InChI=1S/C49H73O8P/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/h7-10,13-16,19-22,25-28,31-34,37-40,47H,4-6,11-12,17-18,23-24,29-30,35-36,41-46H2,1-3H3,(H,52,53)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-,39-37-,40-38-
InChIKey ZZRNWIRFMAVCJP-YQUFLDPUNA-N
Mol Weight 821.1 g/mol
Molecular Formula C49H73O8P
Exact Mass 820.504306 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 8A95xYwFr2C
Name PEtOH 22:6_22:6
Classification Glycerophospholipids [GP]
Comments Phosphatidylethanol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 820.504306301 u
Formula C49H73O8P
InChI InChI=1S/C49H73O8P/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/h7-10,13-16,19-22,25-28,31-34,37-40,47H,4-6,11-12,17-18,23-24,29-30,35-36,41-46H2,1-3H3,(H,52,53)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-,39-37-,40-38-
InChIKey ZZRNWIRFMAVCJP-YQUFLDPUNA-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 CCOP(O)(=O)OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\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