| SpectraBase Compound ID | JS2x15v7ZDL |
|---|---|
| InChI | InChI=1S/C48H83O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,45-46,49-50H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34- |
| InChIKey | OHNXAEIYQKANNT-ZVJYVBFZNA-N |
| Mol Weight | 851.2 g/mol |
| Molecular Formula | C48H83O10P |
| Exact Mass | 850.572386 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1NG65fzCXMI |
|---|---|
| Name | PG 20:0_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 850.572385861 u |
| Formula | C48H83O10P |
| InChI | InChI=1S/C48H83O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,45-46,49-50H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34- |
| InChIKey | OHNXAEIYQKANNT-ZVJYVBFZNA-N |
| Ion Polarity | N |
| 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-H]- |
| SMILES | CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |