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PMeOH 23:0_18:5

View entire compound with spectra: 2 MS (LC)

PMeOH 23:0_18:5
SpectraBase Compound ID 9VfYX07giGf
InChI InChI=1S/C45H79O8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50-3)53-45(47)40-38-36-34-32-30-28-25-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,25,30,32,36,38,43H,4-6,8,10-12,14,16-18,20-24,26-29,31,33-35,37,39-42H2,1-3H3,(H,48,49)/b9-7-,15-13-,25-19-,32-30-,38-36-
InChIKey DBXHVWMXQURQHT-PXBYUUELNA-N
Mol Weight 779.1 g/mol
Molecular Formula C45H79O8P
Exact Mass 778.551256 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 3bq0OzXNvap
Name PMeOH 23:0_18:5
Comments Phosphatidylmethanol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 778.551256494 u
Formula C45H79O8P
InChI InChI=1S/C45H79O8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50-3)53-45(47)40-38-36-34-32-30-28-25-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,25,30,32,36,38,43H,4-6,8,10-12,14,16-18,20-24,26-29,31,33-35,37,39-42H2,1-3H3,(H,48,49)/b9-7-,15-13-,25-19-,32-30-,38-36-
InChIKey DBXHVWMXQURQHT-PXBYUUELNA-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 CCCCCCCCCCCCCCCCCCCCCCC(=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