| SpectraBase Compound ID | 775JMqzk6cO |
|---|---|
| InChI | InChI=1S/C28H53O10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(32)38-26(23-35-27(31)4-2)24-37-39(33,34)36-22-25(30)21-29/h12-13,25-26,29-30H,3-11,14-24H2,1-2H3,(H,33,34)/b13-12- |
| InChIKey | LKMIYCWYKVRTIQ-SEYXRHQNNA-N |
| Mol Weight | 580.7 g/mol |
| Molecular Formula | C28H53O10P |
| Exact Mass | 580.337635 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8J03A5MWoEt |
|---|---|
| Name | PG 3:0_19:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 580.337634895 u |
| Formula | C28H53O10P |
| InChI | InChI=1S/C28H53O10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(32)38-26(23-35-27(31)4-2)24-37-39(33,34)36-22-25(30)21-29/h12-13,25-26,29-30H,3-11,14-24H2,1-2H3,(H,33,34)/b13-12- |
| InChIKey | LKMIYCWYKVRTIQ-SEYXRHQNNA-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 | CCCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CC)COP(O)(=O)OCC(O)CO |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |