| SpectraBase Spectrum ID |
BPD98dtKW2w |
| Name |
PG O-26:4_24:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
944.687021692 u |
| Formula |
C56H97O9P |
| InChI |
InChI=1S/C56H97O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-49-62-52-55(53-64-66(60,61)63-51-54(58)50-57)65-56(59)48-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-25,28,54-55,57-58H,3-4,9-10,15-16,21-22,26-27,29-53H2,1-2H3,(H,60,61)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,28-24- |
| InChIKey |
BIUOFDUTBLGXDE-CFQXNATFNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCOCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCC\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 |
