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PA 23:0_21:1
SpectraBase Compound ID GM8uWJuAUqn
InChI InChI=1S/C47H91O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h20,22,45H,3-19,21,23-44H2,1-2H3,(H2,50,51,52)/b22-20-
InChIKey IMFKHMXPFFQRBS-XDOYNYLZNA-N
Mol Weight 815.2 g/mol
Molecular Formula C47H91O8P
Exact Mass 814.645157 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID BZgQwMXax1W
Name PA 23:0_21:1
Classification Glycerophospholipids [GP]
Comments Phosphatidic acid
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 814.645156880 u
Formula C47H91O8P
InChI InChI=1S/C47H91O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h20,22,45H,3-19,21,23-44H2,1-2H3,(H2,50,51,52)/b22-20-
InChIKey IMFKHMXPFFQRBS-XDOYNYLZNA-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)=O)OC(=O)CCCCCCCCC\C=C/CCCCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES