| SpectraBase Spectrum ID |
LEqsQDyOBpf |
| Name |
PA 21:2_26:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidic acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
850.645156880 u |
| Formula |
C50H91O8P |
| InChI |
InChI=1S/C50H91O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-50(52)58-48(47-57-59(53,54)55)46-56-49(51)44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h14-17,20-23,48H,3-13,18-19,24-47H2,1-2H3,(H2,53,54,55)/b16-14-,17-15-,22-20-,23-21- |
| InChIKey |
RXCQYQSOFPCTCW-ZPPAUJSGNA-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 |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC)COP(O)(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
