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PA 8:0_21:2
SpectraBase Compound ID IVwfPczuHvK
InChI InChI=1S/C32H59O8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-24-22-8-6-4-2/h11-12,14-15,30H,3-10,13,16-29H2,1-2H3,(H2,35,36,37)/b12-11-,15-14-
InChIKey FRIPAOVMLGBBIQ-HDXUUTQWNA-N
Mol Weight 602.8 g/mol
Molecular Formula C32H59O8P
Exact Mass 602.394756 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 7zmgcJOCM7N
Name PA 8:0_21:2
Classification Glycerophospholipids [GP]
Comments Phosphatidic acid
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 602.394755850 u
Formula C32H59O8P
InChI InChI=1S/C32H59O8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-24-22-8-6-4-2/h11-12,14-15,30H,3-10,13,16-29H2,1-2H3,(H2,35,36,37)/b12-11-,15-14-
InChIKey FRIPAOVMLGBBIQ-HDXUUTQWNA-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)CCCCCCCCC\C=C/C\C=C/CCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES