| SpectraBase Spectrum ID |
5jBYgvEPHfw |
| Name |
PA 20:4_24:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidic acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
800.535606429 u |
| Formula |
C47H77O8P |
| InChI |
InChI=1S/C47H77O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(49)55-45(44-54-56(50,51)52)43-53-46(48)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22-23,27,29,45H,3-4,9-10,15-16,21,24-26,28,30-44H2,1-2H3,(H2,50,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,23-22-,29-27- |
| InChIKey |
WKOYHBCGNMTFSR-DZSFSLINNA-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/CCCCCCCCCCC(=O)OC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
