| SpectraBase Compound ID | 4f0ySRsRaxd |
|---|---|
| InChI | InChI=1S/C47H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-47(51)57-45(43-56-58(52,53)55-41-44(49)40-48)42-54-46(50)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27,29,33,35,44-45,48-49H,3-4,6,8-10,12,15,18,21,25-26,28,30-32,34,36-43H2,1-2H3,(H,52,53)/b7-5-,13-11-,16-14-,19-17-,23-22-,24-20-,29-27-,35-33- |
| InChIKey | APFNKROOCFMTCE-CMHXADBNNA-N |
| Mol Weight | 833.1 g/mol |
| Molecular Formula | C47H77O10P |
| Exact Mass | 832.525436 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CWVKckUD3rG |
|---|---|
| Name | PG 19:2_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 832.525435667 u |
| Formula | C47H77O10P |
| InChI | InChI=1S/C47H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-47(51)57-45(43-56-58(52,53)55-41-44(49)40-48)42-54-46(50)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27,29,33,35,44-45,48-49H,3-4,6,8-10,12,15,18,21,25-26,28,30-32,34,36-43H2,1-2H3,(H,52,53)/b7-5-,13-11-,16-14-,19-17-,23-22-,24-20-,29-27-,35-33- |
| InChIKey | APFNKROOCFMTCE-CMHXADBNNA-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 | CCCCCC\C=C/C\C=C/CCCCCCCC(=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 |