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PA 2:0_25:0
SpectraBase Compound ID 4FqunYpZlsw
InChI InChI=1S/C30H59O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(32)38-29(26-36-28(2)31)27-37-39(33,34)35/h29H,3-27H2,1-2H3,(H2,33,34,35)
InChIKey OWYMHKKNCQNCIP-UHFFFAOYNA-N
Mol Weight 578.8 g/mol
Molecular Formula C30H59O8P
Exact Mass 578.394756 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID IWnl2hMsc7s
Name PA 2:0_25:0
Classification Glycerophospholipids [GP]
Comments Phosphatidic acid
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 578.394755850 u
Formula C30H59O8P
InChI InChI=1S/C30H59O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(32)38-29(26-36-28(2)31)27-37-39(33,34)35/h29H,3-27H2,1-2H3,(H2,33,34,35)
InChIKey OWYMHKKNCQNCIP-UHFFFAOYNA-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 CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(O)(O)=O
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES