| SpectraBase Spectrum ID |
KeXsdvrSVI3 |
| Name |
PG 8:0_22:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
690.447185345 u |
| Formula |
C36H67O10P |
| InChI |
InChI=1S/C36H67O10P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-36(40)46-34(31-43-35(39)27-25-23-8-6-4-2)32-45-47(41,42)44-30-33(38)29-37/h10-11,13-14,33-34,37-38H,3-9,12,15-32H2,1-2H3,(H,41,42)/b11-10-,14-13- |
| InChIKey |
OSGLFFKJUDLQEF-XVTLYKPTNA-N |
| Ion Polarity |
P |
| 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+NH4]+ |
| SMILES |
CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
