| SpectraBase Spectrum ID |
GwB3zkqHBeu |
| Name |
PG O-16:1_21:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
776.593121306 u |
| Formula |
C43H85O9P |
| InChI |
InChI=1S/C43H85O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-43(46)52-42(40-51-53(47,48)50-38-41(45)37-44)39-49-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h14,16,41-42,44-45H,3-13,15,17-40H2,1-2H3,(H,47,48)/b16-14- |
| InChIKey |
YALAFYVUFWHZNJ-PEZBUJJGNA-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 |
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCCCCC)COP(O)(=O)OCC(O)CO |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
