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PC O-28:2_24:3
SpectraBase Compound ID nhLZ9PMXRZ
InChI InChI=1S/C60H112NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52-55-65-57-59(58-67-69(63,64)66-56-54-61(3,4)5)68-60(62)53-51-49-47-45-43-41-39-37-35-33-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,24-27,35,37,59H,6-17,22-23,28-34,36,38-58H2,1-5H3/b20-18-,21-19-,26-24-,27-25-,37-35-
InChIKey AWRZTFUJSVZMBK-CTHBLDRUNA-N
Mol Weight 990.5 g/mol
Molecular Formula C60H112NO7P
Exact Mass 989.817642 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID JTsiODKBWg2
Name PC O-28:2_24:3
Classification Glycerophospholipids [GP]
Comments Ether-linked phosphatidylcholine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 989.817641941 u
Formula C60H112NO7P
InChI InChI=1S/C60H112NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52-55-65-57-59(58-67-69(63,64)66-56-54-61(3,4)5)68-60(62)53-51-49-47-45-43-41-39-37-35-33-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,24-27,35,37,59H,6-17,22-23,28-34,36,38-58H2,1-5H3/b20-18-,21-19-,26-24-,27-25-,37-35-
InChIKey AWRZTFUJSVZMBK-CTHBLDRUNA-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+CH3COO]-
SMILES CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES