| SpectraBase Spectrum ID |
AmroOxj7OoV |
| Name |
PA 5:0_16:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidic acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
488.253905270 u |
| Formula |
C24H41O8P |
| InChI |
InChI=1S/C24H41O8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-24(26)32-22(21-31-33(27,28)29)20-30-23(25)18-6-4-2/h5,7,9-10,12-13,22H,3-4,6,8,11,14-21H2,1-2H3,(H2,27,28,29)/b7-5-,10-9-,13-12- |
| InChIKey |
QVQPCMLLFKTHDT-XQOKXTRKNA-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 |
CCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCC\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 |
