| SpectraBase Spectrum ID |
AqrN2YDpHf1 |
| Name |
PA 4:0_16:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidic acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
476.253905270 u |
| Formula |
C23H41O8P |
| InChI |
InChI=1S/C23H41O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-23(25)31-21(20-30-32(26,27)28)19-29-22(24)17-4-2/h6-7,9-10,21H,3-5,8,11-20H2,1-2H3,(H2,26,27,28)/b7-6-,10-9- |
| InChIKey |
QKVGKTNZASKRQT-HZJYTTRNNA-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 |
CCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCC)COP(O)(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
