| SpectraBase Compound ID | Ad8rksRhSkw |
|---|---|
| InChI | InChI=1S/C17H33O10P/c1-3-5-6-7-8-9-17(21)27-15(12-24-16(20)4-2)13-26-28(22,23)25-11-14(19)10-18/h14-15,18-19H,3-13H2,1-2H3,(H,22,23) |
| InChIKey | CMEYUDPQAHXIHL-UHFFFAOYNA-N |
| Mol Weight | 428.4 g/mol |
| Molecular Formula | C17H33O10P |
| Exact Mass | 428.181134 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 87LeXvXCo58 |
|---|---|
| Name | PG 3:0_8:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 428.181134251 u |
| Formula | C17H33O10P |
| InChI | InChI=1S/C17H33O10P/c1-3-5-6-7-8-9-17(21)27-15(12-24-16(20)4-2)13-26-28(22,23)25-11-14(19)10-18/h14-15,18-19H,3-13H2,1-2H3,(H,22,23) |
| InChIKey | CMEYUDPQAHXIHL-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 | CCCCCCCC(=O)OC(COC(=O)CC)COP(O)(=O)OCC(O)CO |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |