| SpectraBase Compound ID | Kgoq09XlpFT |
|---|---|
| InChI | InChI=1S/C31H61O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(35)41-30(26-38-28(2)33)27-40-42(36,37)39-25-29(34)24-32/h29-30,32,34H,3-27H2,1-2H3,(H,36,37) |
| InChIKey | QXEVOZWDRSRGBP-UHFFFAOYNA-N |
| Mol Weight | 624.8 g/mol |
| Molecular Formula | C31H61O10P |
| Exact Mass | 624.400235 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | AAwLFT9wyAe |
|---|---|
| Name | PG 2:0_23:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 624.400235152 u |
| Formula | C31H61O10P |
| InChI | InChI=1S/C31H61O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(35)41-30(26-38-28(2)33)27-40-42(36,37)39-25-29(34)24-32/h29-30,32,34H,3-27H2,1-2H3,(H,36,37) |
| InChIKey | QXEVOZWDRSRGBP-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 | CCCCCCCCCCCCCCCCCCCCCCC(=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 |