| SpectraBase Compound ID | 95G2KfMtI1G |
|---|---|
| InChI | InChI=1S/C7H13O8P/c1-5(8)13-3-7(15-6(2)9)4-14-16(10,11)12/h7H,3-4H2,1-2H3,(H2,10,11,12) |
| InChIKey | GYIRJTRGVDOQDH-UHFFFAOYNA-N |
| Mol Weight | 256.15 g/mol |
| Molecular Formula | C7H13O8P |
| Exact Mass | 256.034804 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4pYbfs4OH1A |
|---|---|
| Name | PA 2:0_2:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 256.034804369 u |
| Formula | C7H13O8P |
| InChI | InChI=1S/C7H13O8P/c1-5(8)13-3-7(15-6(2)9)4-14-16(10,11)12/h7H,3-4H2,1-2H3,(H2,10,11,12) |
| InChIKey | GYIRJTRGVDOQDH-UHFFFAOYNA-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 | CC(=O)OCC(COP(O)(O)=O)OC(C)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |