| SpectraBase Spectrum ID |
BYxLeQvCdD3 |
| Name |
PA 9:0_16:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidic acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
542.300855463 u |
| Formula |
C28H47O8P |
| InChI |
InChI=1S/C28H47O8P/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-28(30)36-26(25-35-37(31,32)33)24-34-27(29)22-20-18-10-8-6-4-2/h5,7,11-12,14-15,17,19,26H,3-4,6,8-10,13,16,18,20-25H2,1-2H3,(H2,31,32,33)/b7-5-,12-11-,15-14-,19-17- |
| InChIKey |
HFOSSGNXPFVITN-TZYWDAKQNA-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 |
CCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CC\C=C/C\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 |
