| SpectraBase Compound ID | 7JdWcFshC4s |
|---|---|
| InChI | InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48) |
| InChIKey | FSCMJDHDZCWXRJ-UHFFFAOYNA-N |
| Mol Weight | 779.1 g/mol |
| Molecular Formula | C42H83O10P |
| Exact Mass | 778.572386 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HtIJNKTd6As |
|---|---|
| Name | PG 13:0_23:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 778.572385861 u |
| Formula | C42H83O10P |
| InChI | InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48) |
| InChIKey | FSCMJDHDZCWXRJ-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(=O)CCCCCCCCCCCC)COP(O)(=O)OCC(O)CO |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |