| SpectraBase Spectrum ID |
1e5UQCIK21T |
| Name |
PG O-22:0_18:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
814.608771370 u |
| Formula |
C46H87O9P |
| InChI |
InChI=1S/C46H87O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-52-42-45(43-54-56(50,51)53-41-44(48)40-47)55-46(49)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,24,44-45,47-48H,3-5,7,9-11,13,15-17,19-23,25-43H2,1-2H3,(H,50,51)/b8-6-,14-12-,24-18- |
| InChIKey |
XRXKRISCOWDREO-YABKDYGWNA-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/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
