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PA 8:0_18:5
SpectraBase Compound ID IkMU3xsEK5k
InChI InChI=1S/C29H47O8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-29(31)37-27(26-36-38(32,33)34)25-35-28(30)23-21-19-8-6-4-2/h5,7,10-11,13-14,16-17,20,22,27H,3-4,6,8-9,12,15,18-19,21,23-26H2,1-2H3,(H2,32,33,34)/b7-5-,11-10-,14-13-,17-16-,22-20-
InChIKey BITHVRFDITYJNA-NLKJXZCKNA-N
Mol Weight 554.7 g/mol
Molecular Formula C29H47O8P
Exact Mass 554.300855 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID DcTqtwiuFqi
Name PA 8:0_18:5
Classification Glycerophospholipids [GP]
Comments Phosphatidic acid
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 554.300855463 u
Formula C29H47O8P
InChI InChI=1S/C29H47O8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-29(31)37-27(26-36-38(32,33)34)25-35-28(30)23-21-19-8-6-4-2/h5,7,10-11,13-14,16-17,20,22,27H,3-4,6,8-9,12,15,18-19,21,23-26H2,1-2H3,(H2,32,33,34)/b7-5-,11-10-,14-13-,17-16-,22-20-
InChIKey BITHVRFDITYJNA-NLKJXZCKNA-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 CCCCCCCC(=O)OCC(COP(O)(O)=O)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