| SpectraBase Spectrum ID |
5HMCqIr0VQk |
| Name |
PG O-24:5_22:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
886.608771370 u |
| Formula |
C52H87O9P |
| InChI |
InChI=1S/C52H87O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-45-58-48-51(49-60-62(56,57)59-47-50(54)46-53)61-52(55)44-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-24,26-29,50-51,53-54H,3-4,9-10,15-16,21-22,25,30-49H2,1-2H3,(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,28-26-,29-27- |
| InChIKey |
XLLLHIYZWNKYEK-MGVXJSQTNA-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/CCCCCCCCC(=O)OC(COCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)CO |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
