| SpectraBase Compound ID | 7MlqsTS6orY |
|---|---|
| InChI | InChI=1S/C33H63O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-33(37)43-31(28-40-32(36)24-6-4-2)29-42-44(38,39)41-27-30(35)26-34/h12-13,30-31,34-35H,3-11,14-29H2,1-2H3,(H,38,39)/b13-12- |
| InChIKey | TZNDSVISOCYJTK-SEYXRHQNNA-N |
| Mol Weight | 650.8 g/mol |
| Molecular Formula | C33H63O10P |
| Exact Mass | 650.415885 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | K2oTZ4MlEFd |
|---|---|
| Name | PG 5:0_22:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 650.415885217 u |
| Formula | C33H63O10P |
| InChI | InChI=1S/C33H63O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-33(37)43-31(28-40-32(36)24-6-4-2)29-42-44(38,39)41-27-30(35)26-34/h12-13,30-31,34-35H,3-11,14-29H2,1-2H3,(H,38,39)/b13-12- |
| InChIKey | TZNDSVISOCYJTK-SEYXRHQNNA-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\C=C/CCCCCCCCCCCC(=O)OC(COC(=O)CCCC)COP(O)(=O)OCC(O)CO |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |