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PMeOH 26:0_18:5

View entire compound with spectra: 2 MS (LC)

PMeOH 26:0_18:5
SpectraBase Compound ID CkJyxo3EFyH
InChI InChI=1S/C48H85O8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-47(49)54-44-46(45-55-57(51,52)53-3)56-48(50)43-41-39-37-35-33-31-28-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,28,33,35,39,41,46H,4-6,8,10-12,14,16-18,20-27,29-32,34,36-38,40,42-45H2,1-3H3,(H,51,52)/b9-7-,15-13-,28-19-,35-33-,41-39-
InChIKey AIJMOGFWKNVJHN-AOHNSGOHNA-N
Mol Weight 821.2 g/mol
Molecular Formula C48H85O8P
Exact Mass 820.598207 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 3fCops5WnnA
Name PMeOH 26:0_18:5
Comments Phosphatidylmethanol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 820.598206687 u
Formula C48H85O8P
InChI InChI=1S/C48H85O8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-47(49)54-44-46(45-55-57(51,52)53-3)56-48(50)43-41-39-37-35-33-31-28-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,28,33,35,39,41,46H,4-6,8,10-12,14,16-18,20-27,29-32,34,36-38,40,42-45H2,1-3H3,(H,51,52)/b9-7-,15-13-,28-19-,35-33-,41-39-
InChIKey AIJMOGFWKNVJHN-AOHNSGOHNA-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 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)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