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PMeOH 22:0_20:5

View entire compound with spectra: 2 MS (LC)

PMeOH 22:0_20:5
SpectraBase Compound ID 3d5zA3gP7fw
InChI InChI=1S/C46H81O8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-40-45(47)52-42-44(43-53-55(49,50)51-3)54-46(48)41-39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,21,27,29,33,35,44H,4-6,8,10-12,14,16-18,20,22-26,28,30-32,34,36-43H2,1-3H3,(H,49,50)/b9-7-,15-13-,21-19-,29-27-,35-33-
InChIKey BZQGASVFIHGAHK-OCCBQEPWNA-N
Mol Weight 793.1 g/mol
Molecular Formula C46H81O8P
Exact Mass 792.566907 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID HfPqzTkyooA
Name PMeOH 22:0_20:5
Comments Phosphatidylmethanol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 792.566906558 u
Formula C46H81O8P
InChI InChI=1S/C46H81O8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-40-45(47)52-42-44(43-53-55(49,50)51-3)54-46(48)41-39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,21,27,29,33,35,44H,4-6,8,10-12,14,16-18,20,22-26,28,30-32,34,36-43H2,1-3H3,(H,49,50)/b9-7-,15-13-,21-19-,29-27-,35-33-
InChIKey BZQGASVFIHGAHK-OCCBQEPWNA-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 CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)CCC\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