SpectraBase Spectrum ID |
FOKfkTrzsa6 |
Name |
PA 3:0_16:4 |
Classification |
Glycerophospholipids [GP] |
Comments |
Phosphatidic acid |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
458.206955077 u |
Formula |
C22H35O8P |
InChI |
InChI=1S/C22H35O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)30-20(18-28-21(23)4-2)19-29-31(25,26)27/h5-6,8-9,11-12,14-15,20H,3-4,7,10,13,16-19H2,1-2H3,(H2,25,26,27)/b6-5-,9-8-,12-11-,15-14- |
InChIKey |
KHJJJMWWOVHDNU-AFSLFLIVNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC(COC(=O)CC)COP(O)(O)=O |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |