| SpectraBase Spectrum ID |
1wxAFARbxzr |
| Name |
PG 2:0_17:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
538.290684701 u |
| Formula |
C25H47O10P |
| InChI |
InChI=1S/C25H47O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)35-24(20-32-22(2)27)21-34-36(30,31)33-19-23(28)18-26/h9-10,23-24,26,28H,3-8,11-21H2,1-2H3,(H,30,31)/b10-9- |
| InChIKey |
XUFKPBCKMMCVIF-KTKRTIGZNA-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 |
CCCCCCC\C=C/CCCCCCCC(=O)OC(COC(C)=O)COP(O)(=O)OCC(O)CO |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
