| SpectraBase Compound ID | K8URPHVlTGS |
|---|---|
| InChI | InChI=1S/C16H31O10P/c1-3-4-5-6-7-8-16(20)26-15(11-23-13(2)18)12-25-27(21,22)24-10-14(19)9-17/h14-15,17,19H,3-12H2,1-2H3,(H,21,22) |
| InChIKey | NOOBTYYWIHYLSY-UHFFFAOYNA-N |
| Mol Weight | 414.39 g/mol |
| Molecular Formula | C16H31O10P |
| Exact Mass | 414.165484 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | F2ivhOTEHsb |
|---|---|
| Name | PG 2:0_8:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 414.165484186 u |
| Formula | C16H31O10P |
| InChI | InChI=1S/C16H31O10P/c1-3-4-5-6-7-8-16(20)26-15(11-23-13(2)18)12-25-27(21,22)24-10-14(19)9-17/h14-15,17,19H,3-12H2,1-2H3,(H,21,22) |
| InChIKey | NOOBTYYWIHYLSY-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(C)=O)COP(O)(=O)OCC(O)CO |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |