| SpectraBase Spectrum ID |
9B4lNbz3i0b |
| Name |
PG O-22:0_16:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
788.593121306 u |
| Formula |
C44H85O9P |
| InChI |
InChI=1S/C44H85O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-50-40-43(41-52-54(48,49)51-39-42(46)38-45)53-44(47)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h8,10,14,16,42-43,45-46H,3-7,9,11-13,15,17-41H2,1-2H3,(H,48,49)/b10-8-,16-14- |
| InChIKey |
WLWCNXHLOZIYCA-UDJAPEQQNA-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 |
CCCCCCCCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
