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PMeOH 21:1_18:5

View entire compound with spectra: 2 MS (LC)

PMeOH 21:1_18:5
SpectraBase Compound ID Emni4kDAbYP
InChI InChI=1S/C43H73O8P/c1-4-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48-3)51-43(45)38-36-34-32-30-28-26-23-19-17-15-13-11-9-7-5-2/h7,9,13,15,19-21,23,28,30,34,36,41H,4-6,8,10-12,14,16-18,22,24-27,29,31-33,35,37-40H2,1-3H3,(H,46,47)/b9-7-,15-13-,21-20-,23-19-,30-28-,36-34-
InChIKey XUQQZPISBZFNLM-PIHMXECENA-N
Mol Weight 749.0 g/mol
Molecular Formula C43H73O8P
Exact Mass 748.504306 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 5YFl4ynOVcq
Name PMeOH 21:1_18:5
Comments Phosphatidylmethanol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 748.504306301 u
Formula C43H73O8P
InChI InChI=1S/C43H73O8P/c1-4-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48-3)51-43(45)38-36-34-32-30-28-26-23-19-17-15-13-11-9-7-5-2/h7,9,13,15,19-21,23,28,30,34,36,41H,4-6,8,10-12,14,16-18,22,24-27,29,31-33,35,37-40H2,1-3H3,(H,46,47)/b9-7-,15-13-,21-20-,23-19-,30-28-,36-34-
InChIKey XUQQZPISBZFNLM-PIHMXECENA-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 CCCCCCCCC\C=C/CCCCCCCCCC(=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