| SpectraBase Compound ID | JmOJhEqJTtc |
|---|---|
| InChI | InChI=1S/C22H41O13P/c1-3-4-5-6-7-8-9-10-11-16(24)34-15(12-32-14(2)23)13-33-36(30,31)35-22-20(28)18(26)17(25)19(27)21(22)29/h15,17-22,25-29H,3-13H2,1-2H3,(H,30,31) |
| InChIKey | BGVSEDNIVPLYLR-UHFFFAOYNA-N |
| Mol Weight | 544.5 g/mol |
| Molecular Formula | C22H41O13P |
| Exact Mass | 544.228478 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JS5valucoXZ |
|---|---|
| Name | PI 2:0_11:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 544.228478365 u |
| Formula | C22H41O13P |
| InChI | InChI=1S/C22H41O13P/c1-3-4-5-6-7-8-9-10-11-16(24)34-15(12-32-14(2)23)13-33-36(30,31)35-22-20(28)18(26)17(25)19(27)21(22)29/h15,17-22,25-29H,3-13H2,1-2H3,(H,30,31) |
| InChIKey | BGVSEDNIVPLYLR-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 | CCCCCCCCCCC(=O)OC(COC(C)=O)COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |