| SpectraBase Spectrum ID |
A1W996Tf2Fk |
| Name |
PA 26:1_22:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidic acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
866.676457009 u |
| Formula |
C51H95O8P |
| InChI |
InChI=1S/C51H95O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-50(52)57-47-49(48-58-60(54,55)56)59-51(53)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,49H,3-11,13,15-17,19,22,24-48H2,1-2H3,(H2,54,55,56)/b14-12-,20-18-,23-21- |
| InChIKey |
BQRPNGAKDUTZEI-YMIYSKNRNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
