| SpectraBase Compound ID | 4Xz9cUo835w |
|---|---|
| InChI | InChI=1S/C23H45O10P/c1-3-5-6-7-8-9-10-11-12-13-15-23(27)33-21(18-30-22(26)14-4-2)19-32-34(28,29)31-17-20(25)16-24/h20-21,24-25H,3-19H2,1-2H3,(H,28,29) |
| InChIKey | GIODHWISVPSNEK-UHFFFAOYNA-N |
| Mol Weight | 512.6 g/mol |
| Molecular Formula | C23H45O10P |
| Exact Mass | 512.275035 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4eQ5iBTnHj2 |
|---|---|
| Name | PG 4:0_13:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 512.275034637 u |
| Formula | C23H45O10P |
| InChI | InChI=1S/C23H45O10P/c1-3-5-6-7-8-9-10-11-12-13-15-23(27)33-21(18-30-22(26)14-4-2)19-32-34(28,29)31-17-20(25)16-24/h20-21,24-25H,3-19H2,1-2H3,(H,28,29) |
| InChIKey | GIODHWISVPSNEK-UHFFFAOYNA-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 | CCCCCCCCCCCCC(=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 |