| SpectraBase Compound ID | EAujIztbWTu |
|---|---|
| InChI | InChI=1S/C26H49O10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-26(30)36-24(21-33-25(29)17-4-2)22-35-37(31,32)34-20-23(28)19-27/h9-10,23-24,27-28H,3-8,11-22H2,1-2H3,(H,31,32)/b10-9- |
| InChIKey | AUOCKTINIIVMCU-KTKRTIGZNA-N |
| Mol Weight | 552.6 g/mol |
| Molecular Formula | C26H49O10P |
| Exact Mass | 552.306335 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LEwJJ0Yc4eF |
|---|---|
| Name | PG 4:0_16:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 552.306334766 u |
| Formula | C26H49O10P |
| InChI | InChI=1S/C26H49O10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-26(30)36-24(21-33-25(29)17-4-2)22-35-37(31,32)34-20-23(28)19-27/h9-10,23-24,27-28H,3-8,11-22H2,1-2H3,(H,31,32)/b10-9- |
| InChIKey | AUOCKTINIIVMCU-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 | CCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCC)COP(O)(=O)OCC(O)CO |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |