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PS O-12:0_14:1
SpectraBase Compound ID 7GwdbTfviBJ
InChI InChI=1S/C32H62NO9P/c1-3-5-7-9-11-13-15-16-18-20-22-24-31(34)42-29(27-40-43(37,38)41-28-30(33)32(35)36)26-39-25-23-21-19-17-14-12-10-8-6-4-2/h9,11,29-30H,3-8,10,12-28,33H2,1-2H3,(H,35,36)(H,37,38)/b11-9-
InChIKey XCHKGJFSAXISNF-LUAWRHEFNA-N
Mol Weight 635.8 g/mol
Molecular Formula C32H62NO9P
Exact Mass 635.41622 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 5dks6c1gkty
Name PS O-12:0_14:1
Classification Glycerophospholipids [GP]
Comments Ether-linked phosphatidylserine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 635.416219569 u
Formula C32H62NO9P
InChI InChI=1S/C32H62NO9P/c1-3-5-7-9-11-13-15-16-18-20-22-24-31(34)42-29(27-40-43(37,38)41-28-30(33)32(35)36)26-39-25-23-21-19-17-14-12-10-8-6-4-2/h9,11,29-30H,3-8,10,12-28,33H2,1-2H3,(H,35,36)(H,37,38)/b11-9-
InChIKey XCHKGJFSAXISNF-LUAWRHEFNA-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 CCCCCCCCCCCCOCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES